============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. TRP 16 1.040 58.647 47.473 -2.328 -99.200 -91.000 TRP6 16 1.020 57.051 47.508 -4.069 -99.200 -91.000 TYR 27 0.840 48.257 47.053 7.338 -99.200 -91.000 TYR 48 0.840 42.066 79.782 -11.708 -99.200 -91.000 HIS 56 0.900 50.940 73.218 -12.881 -99.200 -91.000 PHE 57 1.000 49.808 64.591 -13.758 -99.200 -91.000 TYR 76 0.840 73.170 58.487 -18.220 -99.200 -91.000 PHE 80 1.000 67.946 57.198 -15.449 -99.200 -91.000 PHE 88 1.000 54.756 56.920 -19.319 -99.200 -91.000 TYR 91 0.840 55.110 61.851 -12.657 -99.200 -91.000 HIS 93 0.900 48.990 53.092 -13.081 -99.200 -91.000 PHE 102 1.000 47.123 55.182 1.884 -99.200 -91.000 TYR 105 0.840 53.439 68.024 -0.719 -99.200 -91.000 PHE 117 1.000 40.033 65.698 -15.915 -99.200 -91.000 HIS 121 0.900 35.091 66.933 -18.936 -99.200 -91.000 HIS 127 0.900 29.616 56.132 -14.288 -99.200 -91.000 PHE 132 1.000 34.169 63.574 -20.129 -99.200 -91.000 TRP 136 1.040 44.136 66.037 -19.194 -99.200 -91.000 TRP6 136 1.020 44.998 65.594 -17.039 -99.200 -91.000 TRP 137 1.040 47.828 58.400 -18.990 -99.200 -91.000 TRP6 137 1.020 49.907 59.356 -18.412 -99.200 -91.000 PHE 140 1.000 49.184 64.551 -19.582 -99.200 -91.000 TRP 145 1.040 58.766 57.132 -22.940 -99.200 -91.000 TRP6 145 1.020 59.728 56.284 -20.958 -99.200 -91.000 HIS 152 0.900 68.286 61.774 -17.960 -99.200 -91.000 TRP 170 1.040 53.247 50.115 -8.027 -99.200 -91.000 TRP6 170 1.020 52.036 51.177 -6.295 -99.200 -91.000 TRP 174 1.040 57.931 42.873 -3.154 -99.200 -91.000 TRP6 174 1.020 58.002 40.517 -3.263 -99.200 -91.000 HIS 175 0.900 59.494 37.686 -9.323 -99.200 -91.000 PHE 178 1.000 61.713 37.660 -2.419 -99.200 -91.000 TYR 199 0.840 75.661 25.057 22.126 -99.200 -91.000 TYR 213 0.840 68.156 35.884 6.474 -99.200 -91.000 TRP 216 1.040 64.504 41.354 3.186 -99.200 -91.000 TRP6 216 1.020 64.724 39.174 2.296 -99.200 -91.000 PHE 222 1.000 51.222 42.920 5.912 -99.200 -91.000 TRP 224 1.040 53.843 36.530 -2.449 -99.200 -91.000 TRP6 224 1.020 53.873 37.184 -4.716 -99.200 -91.000 HIS 225 0.900 48.249 38.018 2.977 -99.200 -91.000 TYR 231 0.840 47.782 39.520 -10.873 -99.200 -91.000 TYR 244 0.840 51.753 39.093 -14.396 -99.200 -91.000 TYR 268 0.840 65.863 33.508 11.350 -99.200 -91.000 TYR 271 0.840 73.865 29.580 7.468 -99.200 -91.000 HIS 276 0.900 70.911 27.535 24.585 -99.200 -91.000 HIS 298 0.900 68.982 12.868 24.000 -99.200 -91.000 PHE 304 1.000 69.266 20.994 32.073 -99.200 -91.000 PHE 307 1.000 67.352 26.840 29.193 -99.200 -91.000 TRP 321 1.040 59.631 18.923 51.506 -99.200 -91.000 TRP6 321 1.020 57.978 20.545 51.072 -99.200 -91.000 TYR 327 0.840 67.314 39.220 46.770 -99.200 -91.000 TYR 352 0.840 69.554 40.661 22.260 -99.200 -91.000 HIS 362 0.900 65.469 31.309 29.424 -99.200 -91.000 TYR 369 0.840 66.577 22.045 27.950 -99.200 -91.000 TYR 378 0.840 59.417 11.660 40.476 -99.200 -91.000 PHE 394 1.000 50.342 24.639 33.024 -99.200 -91.000 TYR 406 0.840 53.223 31.297 48.268 -99.200 -91.000 TRP 407 1.040 63.031 29.102 46.018 -99.200 -91.000 TRP6 407 1.020 63.615 29.151 48.316 -99.200 -91.000 TYR 425 0.840 49.168 47.546 29.928 -99.200 -91.000 HIS 427 0.900 51.826 56.660 32.778 -99.200 -91.000 PHE 436 1.000 53.523 42.299 29.028 -99.200 -91.000 TRP 440 1.040 53.645 36.865 27.073 -99.200 -91.000 TRP6 440 1.020 55.432 35.860 28.243 -99.200 -91.000 TRP 441 1.040 48.974 31.769 32.421 -99.200 -91.000 TRP6 441 1.020 50.764 30.222 32.310 -99.200 -91.000 TRP 449 1.040 48.486 20.894 28.946 -99.200 -91.000 TRP6 449 1.020 49.072 19.987 31.033 -99.200 -91.000 TRP 454 1.040 55.350 16.707 21.990 -99.200 -91.000 TRP6 454 1.020 57.404 16.048 21.030 -99.200 -91.000 PHE 456 1.000 53.091 12.330 30.861 -99.200 -91.000 PHE 473 1.000 50.374 27.744 53.344 -99.200 -91.000 PHE 474 1.000 45.683 27.339 51.501 -99.200 -91.000 TRP 476 1.040 54.602 24.929 46.612 -99.200 -91.000 TRP6 476 1.020 56.182 26.657 46.893 -99.200 -91.000 PHE 477 1.000 49.680 22.160 55.509 -99.200 -91.000 TRP 480 1.040 56.165 19.143 54.959 -99.200 -91.000 TRP6 480 1.020 55.004 18.086 56.718 -99.200 -91.000 TYR 484 0.840 55.821 12.796 58.300 -99.200 -91.000 TYR 512 0.840 62.076 7.319 62.554 -99.200 -91.000 TRP 515 1.040 62.822 12.695 57.938 -99.200 -91.000 TRP6 515 1.020 60.775 11.563 58.223 -99.200 -91.000 TYR 523 0.840 51.432 19.786 61.071 -99.200 -91.000 TYR 530 0.840 44.968 25.366 56.888 -99.200 -91.000 TYR 533 0.840 48.524 32.533 53.882 -99.200 -91.000 TYR 539 0.840 46.361 32.635 49.637 -99.200 -91.000 TYR 542 0.840 41.744 26.061 48.301 -99.200 -91.000 PHE 545 1.000 42.275 29.037 53.771 -99.200 -91.000 TYR 553 0.840 44.196 21.899 52.369 -99.200 -91.000 TYR 557 0.840 41.455 19.186 50.027 -99.200 -91.000 PHE 566 1.000 50.679 14.876 58.530 -99.200 -91.000 PHE 570 1.000 55.374 15.946 63.033 -99.200 -91.000 HIS 575 0.900 57.154 9.116 64.400 -99.200 -91.000 TYR 578 0.840 63.494 6.920 67.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zroA1 ASN 8 HA -0.04 -0.15 0.18 -0.75 4.76 3.99 1zroA1 ASN 8 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 1zroA1 ASN 8 HB3 -0.00 0.02 0.05 -0.04 2.79 2.82 1zroA1 ASN 8 HD21 0.01 0.05 0.02 -0.04 7.03 7.06 1zroA1 ASN 8 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 1zroA1 GLU 9 H -0.02 0.20 0.13 -0.55 8.60 8.36 1zroA1 GLU 9 HA -0.01 0.21 0.81 -0.75 4.29 4.54 1zroA1 GLU 9 HB2 -0.01 0.06 0.09 -0.04 2.09 2.20 1zroA1 GLU 9 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1zroA1 GLU 9 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 1zroA1 GLU 9 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1zroA1 VAL 10 H -0.04 0.11 0.05 -0.55 8.24 7.81 1zroA1 VAL 10 HA -0.04 0.16 0.42 -0.75 4.13 3.92 1zroA1 VAL 10 HB -0.09 0.03 -0.03 -0.04 2.12 1.99 1zroA1 VAL 10 HG13 -0.05 0.02 0.00 -0.04 0.97 0.90 1zroA1 VAL 10 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.69 1zroA1 LEU 11 H -0.04 0.11 -0.50 -0.55 8.37 7.40 1zroA1 LEU 11 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 1zroA1 LEU 11 HB2 -0.01 0.16 -0.07 -0.04 1.64 1.68 1zroA1 LEU 11 HB3 -0.00 0.07 -0.02 -0.04 1.64 1.64 1zroA1 LEU 11 HG -0.05 -0.10 -0.06 -0.04 1.64 1.40 1zroA1 LEU 11 HD13 -0.00 0.04 -0.12 -0.04 0.93 0.81 1zroA1 LEU 11 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 1zroA1 SER 12 H -0.01 0.29 -0.44 -0.55 8.46 7.75 1zroA1 SER 12 HA 0.00 0.10 0.42 -0.75 4.49 4.26 1zroA1 SER 12 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 1zroA1 SER 12 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 1zroA1 ASN 13 H -0.02 0.31 -0.57 -0.55 8.53 7.71 1zroA1 ASN 13 HA 0.01 0.11 0.58 -0.75 4.76 4.71 1zroA1 ASN 13 HB2 -0.03 0.05 0.03 -0.04 2.88 2.89 1zroA1 ASN 13 HB3 0.03 -0.06 0.09 -0.04 2.79 2.81 1zroA1 ASN 13 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.95 1zroA1 ASN 13 HD22 0.00 -0.03 0.01 -0.04 7.74 7.67 1zroA1 CYS 14 H -0.00 0.49 -0.27 -0.55 8.50 8.17 1zroA1 CYS 14 HA 0.03 -0.05 0.61 -0.75 4.58 4.41 1zroA1 CYS 14 HB2 0.02 0.19 0.19 -0.04 2.97 3.33 1zroA1 CYS 14 HB3 0.03 0.06 0.01 -0.04 2.97 3.03 1zroA1 ARG 15 H 0.04 0.05 0.16 -0.55 8.46 8.15 1zroA1 ARG 15 HA 0.02 0.08 0.13 -0.75 4.34 3.82 1zroA1 ARG 15 HB2 0.02 -0.02 0.05 -0.04 1.90 1.91 1zroA1 ARG 15 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1zroA1 ARG 15 HG2 0.03 0.01 -0.00 -0.04 1.67 1.67 1zroA1 ARG 15 HG3 0.04 0.09 0.11 -0.04 1.67 1.87 1zroA1 ARG 15 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1zroA1 ARG 15 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1zroA1 GLU 16 H 0.02 0.06 0.11 -0.55 8.60 8.24 1zroA1 GLU 16 HA 0.02 0.02 0.50 -0.75 4.29 4.07 1zroA1 GLU 16 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 1zroA1 GLU 16 HB3 0.01 0.10 -0.01 -0.04 1.99 2.04 1zroA1 GLU 16 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1zroA1 GLU 16 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 1zroA1 LYS 17 H 0.02 0.09 0.17 -0.55 8.42 8.14 1zroA1 LYS 17 HA 0.00 0.06 0.41 -0.75 4.32 4.03 1zroA1 LYS 17 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1zroA1 LYS 17 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 1zroA1 LYS 17 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1zroA1 LYS 17 HG3 0.04 -0.03 -0.15 -0.04 1.46 1.28 1zroA1 LYS 17 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 1zroA1 LYS 17 HD3 0.01 0.12 -0.10 -0.04 1.68 1.67 1zroA1 LYS 17 HE2 0.04 0.05 -0.08 -0.04 2.99 2.95 1zroA1 LYS 17 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1zroA1 ARG 18 H -0.01 0.10 0.14 -0.55 8.46 8.14 1zroA1 ARG 18 HA 0.00 0.20 0.97 -0.75 4.34 4.76 1zroA1 ARG 18 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 1zroA1 ARG 18 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 1zroA1 ARG 18 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 1zroA1 ARG 18 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.56 1zroA1 ARG 18 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1zroA1 ARG 18 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 1zroA1 LYS 19 H 0.00 0.12 0.15 -0.55 8.42 8.13 1zroA1 LYS 19 HA 0.00 0.13 0.57 -0.75 4.32 4.26 1zroA1 LYS 19 HB2 0.00 -0.02 0.04 -0.04 1.87 1.86 1zroA1 LYS 19 HB3 0.00 -0.04 0.08 -0.04 1.79 1.79 1zroA1 LYS 19 HG2 0.00 0.12 -0.03 -0.04 1.46 1.51 1zroA1 LYS 19 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1zroA1 LYS 19 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 1zroA1 LYS 19 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1zroA1 LYS 19 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 1zroA1 LYS 19 HE3 -0.01 0.24 0.12 -0.04 2.99 3.31 1zroA1 GLY 20 H 0.01 0.08 0.09 -0.55 8.43 8.06 1zroA1 GLY 20 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 1zroA1 GLY 20 HA3 0.03 0.23 0.60 -0.51 4.01 4.36 1zroA1 MET 21 H 0.08 0.12 0.12 -0.55 8.47 8.25 1zroA1 MET 21 HA 0.19 0.01 0.59 -0.75 4.52 4.56 1zroA1 MET 21 HB2 0.14 0.01 0.12 -0.04 2.15 2.38 1zroA1 MET 21 HB3 0.21 0.03 0.14 -0.04 2.03 2.37 1zroA1 MET 21 HG2 0.44 -0.01 -0.24 -0.04 2.63 2.78 1zroA1 MET 21 HG3 0.39 -0.03 -0.03 -0.04 2.56 2.85 1zroA1 MET 21 HE3 -0.44 -0.00 -0.07 -0.04 2.10 1.55 1zroA1 LYS 22 H 0.12 0.19 0.15 -0.55 8.42 8.33 1zroA1 LYS 22 HA 0.27 0.09 0.47 -0.75 4.32 4.39 1zroA1 LYS 22 HB2 0.09 0.17 -0.23 -0.04 1.87 1.85 1zroA1 LYS 22 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1zroA1 LYS 22 HG2 0.05 -0.07 -0.28 -0.04 1.46 1.12 1zroA1 LYS 22 HG3 0.11 0.03 -0.01 -0.04 1.46 1.55 1zroA1 LYS 22 HD2 0.04 0.05 -0.07 -0.04 1.69 1.68 1zroA1 LYS 22 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.53 1zroA1 LYS 22 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.82 1zroA1 LYS 22 HE3 0.05 0.02 -0.06 -0.04 2.99 2.95 1zroA1 TRP 23 H 0.42 0.30 0.10 -0.55 7.97 8.24 1zroA1 TRP 23 HA 0.00 0.15 0.87 -0.75 4.62 4.88 1zroA1 TRP 23 HB2 0.18 0.02 -0.01 -0.04 3.23 3.38 1zroA1 TRP 23 HB3 0.08 0.00 -0.22 -0.04 3.23 3.05 1zroA1 TRP 23 HD1 0.17 -0.09 -0.41 -0.04 7.22 6.85 1zroA1 TRP 23 HE1 0.09 0.02 -0.07 -0.04 10.20 10.20 1zroA1 TRP 23 HE3 -0.05 -0.01 -0.53 -0.04 7.59 6.97 1zroA1 TRP 23 HZ2 0.15 0.02 -0.25 -0.04 7.44 7.32 1zroA1 TRP 23 HZ3 -0.09 0.08 -0.04 -0.04 7.13 7.04 1zroA1 TRP 23 HH2 0.10 0.07 0.08 -0.04 7.19 7.40 1zroA1 ASP 24 H 0.03 0.79 0.23 -0.55 8.40 8.89 1zroA1 ASP 24 HA 0.12 0.13 0.71 -0.75 4.63 4.84 1zroA1 ASP 24 HB2 -0.04 0.07 0.18 -0.04 2.71 2.88 1zroA1 ASP 24 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 1zroA1 CYS 25 H 0.20 0.24 0.11 -0.55 8.50 8.51 1zroA1 CYS 25 HA 0.27 0.30 0.91 -0.75 4.58 5.30 1zroA1 CYS 25 HB2 0.29 0.02 0.11 -0.04 2.97 3.34 1zroA1 CYS 25 HB3 0.43 0.00 -0.09 -0.04 2.97 3.27 1zroA1 LYS 26 H 0.34 0.65 0.32 -0.55 8.42 9.18 1zroA1 LYS 26 HA 0.36 0.14 0.72 -0.75 4.32 4.78 1zroA1 LYS 26 HB2 0.25 0.03 -0.02 -0.04 1.87 2.09 1zroA1 LYS 26 HB3 0.18 0.05 -0.17 -0.04 1.79 1.81 1zroA1 LYS 26 HG2 0.10 0.05 -0.22 -0.04 1.46 1.35 1zroA1 LYS 26 HG3 0.20 0.00 -0.14 -0.04 1.46 1.48 1zroA1 LYS 26 HD2 0.06 0.03 -0.11 -0.04 1.69 1.62 1zroA1 LYS 26 HD3 -0.00 -0.02 -0.11 -0.04 1.68 1.51 1zroA1 LYS 26 HE2 -0.23 -0.02 -0.03 -0.04 2.99 2.67 1zroA1 LYS 26 HE3 -0.81 -0.02 -0.06 -0.04 2.99 2.06 1zroA1 LYS 27 H 0.05 0.26 0.09 -0.55 8.42 8.27 1zroA1 LYS 27 HA -0.16 0.23 0.62 -0.75 4.32 4.26 1zroA1 LYS 27 HB2 -0.59 -0.06 -0.09 -0.04 1.87 1.08 1zroA1 LYS 27 HB3 -0.22 0.01 -0.14 -0.04 1.79 1.39 1zroA1 LYS 27 HG2 -0.25 0.11 -0.26 -0.04 1.46 1.03 1zroA1 LYS 27 HG3 -0.57 -0.11 -0.46 -0.04 1.46 0.28 1zroA1 LYS 27 HD2 -0.40 -0.08 -0.12 -0.04 1.69 1.05 1zroA1 LYS 27 HD3 -0.18 -0.03 -0.18 -0.04 1.68 1.25 1zroA1 LYS 27 HE2 -0.07 -0.05 -0.04 -0.04 2.99 2.79 1zroA1 LYS 27 HE3 -0.12 0.45 0.02 -0.04 2.99 3.30 1zroA1 LYS 28 H -0.50 0.21 0.08 -0.55 8.42 7.65 1zroA1 LYS 28 HA -0.68 0.06 0.39 -0.75 4.32 3.34 1zroA1 LYS 28 HB2 -1.60 0.00 0.07 -0.04 1.87 0.30 1zroA1 LYS 28 HB3 -0.50 0.00 0.12 -0.04 1.79 1.36 1zroA1 LYS 28 HG2 -0.26 0.00 -0.21 -0.04 1.46 0.95 1zroA1 LYS 28 HG3 -0.41 0.00 -0.00 -0.04 1.46 1.00 1zroA1 LYS 28 HD2 -0.31 0.00 -0.03 -0.04 1.69 1.31 1zroA1 LYS 28 HD3 -0.22 -0.00 -0.04 -0.04 1.68 1.38 1zroA1 LYS 28 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1zroA1 LYS 28 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1zroA1 ASN 29 H -0.23 0.16 0.02 -0.55 8.53 7.94 1zroA1 ASN 29 HA -0.09 0.23 0.57 -0.75 4.76 4.71 1zroA1 ASN 29 HB2 -0.07 0.00 0.15 -0.04 2.88 2.92 1zroA1 ASN 29 HB3 -0.09 0.00 -0.09 -0.04 2.79 2.56 1zroA1 ASN 29 HD21 -0.11 0.00 -0.07 -0.04 7.03 6.81 1zroA1 ASN 29 HD22 -0.11 0.00 -0.13 -0.04 7.74 7.45 1zroA1 ASP 30 H -0.06 0.18 0.12 -0.55 8.40 8.10 1zroA1 ASP 30 HA -0.07 0.18 0.41 -0.75 4.63 4.40 1zroA1 ASP 30 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1zroA1 ASP 30 HB3 -0.03 0.06 0.11 -0.04 2.70 2.80 1zroA1 ARG 31 H -0.07 -0.06 -0.32 -0.55 8.46 7.47 1zroA1 ARG 31 HA -0.04 0.15 0.67 -0.75 4.34 4.37 1zroA1 ARG 31 HB2 -0.07 0.00 0.01 -0.04 1.90 1.80 1zroA1 ARG 31 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 1zroA1 ARG 31 HG2 -0.03 0.00 0.02 -0.04 1.67 1.61 1zroA1 ARG 31 HG3 -0.04 0.00 -0.04 -0.04 1.67 1.55 1zroA1 ARG 31 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.13 1zroA1 ARG 31 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1zroA1 SER 32 H -0.11 0.16 -0.24 -0.55 8.46 7.73 1zroA1 SER 32 HA -0.08 0.12 0.36 -0.75 4.49 4.15 1zroA1 SER 32 HB2 -0.19 0.00 0.11 -0.04 3.95 3.83 1zroA1 SER 32 HB3 -0.14 0.00 0.15 -0.04 3.93 3.90 1zroA1 ASN 33 H -0.05 0.09 0.15 -0.55 8.53 8.18 1zroA1 ASN 33 HA -0.02 0.17 0.81 -0.75 4.76 4.97 1zroA1 ASN 33 HB2 -0.00 0.00 0.04 -0.04 2.88 2.88 1zroA1 ASN 33 HB3 0.04 0.00 0.15 -0.04 2.79 2.94 1zroA1 ASN 33 HD21 -0.03 0.02 0.01 -0.04 7.03 6.98 1zroA1 ASN 33 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 1zroA1 TYR 34 H 0.23 0.08 0.09 -0.55 8.29 8.14 1zroA1 TYR 34 HA 0.13 0.18 0.41 -0.75 4.56 4.53 1zroA1 TYR 34 HB2 0.14 -0.03 0.06 -0.04 3.06 3.18 1zroA1 TYR 34 HB3 0.17 -0.03 -0.15 -0.04 2.98 2.93 1zroA1 TYR 34 HD2 0.23 -0.03 -0.23 -0.04 7.15 7.08 1zroA1 TYR 34 HE2 0.09 0.05 -0.09 -0.04 6.85 6.86 1zroA1 VAL 35 H 0.31 0.65 0.37 -0.55 8.24 9.01 1zroA1 VAL 35 HA 0.14 0.09 0.73 -0.75 4.13 4.33 1zroA1 VAL 35 HB 0.38 0.03 0.12 -0.04 2.12 2.60 1zroA1 VAL 35 HG13 0.27 0.01 -0.18 -0.04 0.97 1.02 1zroA1 VAL 35 HG23 0.14 0.04 -0.13 -0.04 0.95 0.96 1zroA1 CYS 36 H 0.16 0.17 0.07 -0.55 8.50 8.36 1zroA1 CYS 36 HA 0.22 0.32 0.85 -0.75 4.58 5.22 1zroA1 CYS 36 HB2 0.05 -0.01 0.08 -0.04 2.97 3.05 1zroA1 CYS 36 HB3 0.24 -0.03 -0.15 -0.04 2.97 2.99 1zroA1 ILE 37 H 0.14 0.57 0.18 -0.55 8.25 8.59 1zroA1 ILE 37 HA -0.51 0.16 0.76 -0.75 4.18 3.84 1zroA1 ILE 37 HB -0.11 0.05 0.13 -0.04 1.89 1.92 1zroA1 ILE 37 HG12 0.23 -0.07 -0.24 -0.04 1.49 1.37 1zroA1 ILE 37 HG13 0.22 -0.07 -0.65 -0.04 1.21 0.67 1zroA1 ILE 37 HG23 -0.30 0.02 -0.13 -0.04 0.93 0.48 1zroA1 ILE 37 HD13 -0.15 0.05 -0.08 -0.04 0.88 0.66 1zroA1 PRO 38 HA -1.64 0.18 0.62 -0.51 4.44 3.09 1zroA1 PRO 38 HB2 -1.04 -0.08 0.09 -0.04 2.28 1.21 1zroA1 PRO 38 HB3 -2.77 0.10 0.12 -0.04 2.02 -0.57 1zroA1 PRO 38 HG2 -1.08 -0.12 0.12 -0.04 2.03 0.92 1zroA1 PRO 38 HG3 -1.59 0.11 0.09 -0.04 2.03 0.60 1zroA1 PRO 38 HD2 -2.04 0.08 0.24 -0.04 3.68 1.92 1zroA1 PRO 38 HD3 -1.71 0.24 0.23 -0.04 3.65 2.36 1zroA1 ASP 39 H -0.57 0.62 0.39 -0.55 8.40 8.29 1zroA1 ASP 39 HA -0.22 0.04 0.40 -0.75 4.63 4.10 1zroA1 ASP 39 HB2 -0.15 0.10 0.09 -0.04 2.71 2.71 1zroA1 ASP 39 HB3 -0.16 0.07 0.05 -0.04 2.70 2.62 1zroA1 ARG 40 H -0.37 0.05 -0.24 -0.55 8.46 7.35 1zroA1 ARG 40 HA -0.12 0.15 0.44 -0.75 4.34 4.06 1zroA1 ARG 40 HB2 -0.16 0.04 0.07 -0.04 1.90 1.81 1zroA1 ARG 40 HB3 -0.25 -0.07 0.00 -0.04 1.80 1.44 1zroA1 ARG 40 HG2 -0.06 0.00 -0.12 -0.04 1.67 1.45 1zroA1 ARG 40 HG3 -0.04 0.06 0.01 -0.04 1.67 1.65 1zroA1 ARG 40 HD2 0.01 0.11 0.01 -0.04 3.22 3.31 1zroA1 ARG 40 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1zroA1 ARG 41 H -0.40 0.12 -0.23 -0.55 8.46 7.39 1zroA1 ARG 41 HA -0.10 0.08 0.56 -0.75 4.34 4.13 1zroA1 ARG 41 HB2 -0.21 -0.05 0.09 -0.04 1.90 1.69 1zroA1 ARG 41 HB3 -0.44 0.16 0.10 -0.04 1.80 1.58 1zroA1 ARG 41 HG2 0.30 -0.08 -0.03 -0.04 1.67 1.82 1zroA1 ARG 41 HG3 -0.02 0.05 -0.29 -0.04 1.67 1.36 1zroA1 ARG 41 HD2 0.00 0.04 0.08 -0.04 3.22 3.30 1zroA1 ARG 41 HD3 0.21 -0.03 0.01 -0.04 3.22 3.38 1zroA1 ILE 42 H -0.23 0.34 -0.16 -0.55 8.25 7.65 1zroA1 ILE 42 HA -0.10 -0.03 0.24 -0.75 4.18 3.54 1zroA1 ILE 42 HB -0.12 0.13 0.14 -0.04 1.89 1.99 1zroA1 ILE 42 HG12 -0.22 0.11 -0.13 -0.04 1.49 1.21 1zroA1 ILE 42 HG13 -0.13 -0.04 -0.06 -0.04 1.21 0.94 1zroA1 ILE 42 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1zroA1 ILE 42 HD13 -0.14 -0.01 -0.03 -0.04 0.88 0.67 1zroA1 GLN 43 H -0.09 0.34 -0.43 -0.55 8.47 7.74 1zroA1 GLN 43 HA -0.01 0.10 0.63 -0.75 4.36 4.33 1zroA1 GLN 43 HB2 -0.04 0.05 0.04 -0.04 2.15 2.15 1zroA1 GLN 43 HB3 -0.01 -0.01 0.03 -0.04 2.02 2.00 1zroA1 GLN 43 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 1zroA1 GLN 43 HG3 -0.05 0.03 -0.04 -0.04 2.39 2.29 1zroA1 GLN 43 HE21 0.00 0.29 -0.04 -0.04 6.97 7.19 1zroA1 GLN 43 HE22 0.00 -0.05 -0.08 -0.04 7.69 7.52 1zroA1 LEU 44 H -0.06 0.26 -0.31 -0.55 8.37 7.71 1zroA1 LEU 44 HA -0.05 -0.06 0.43 -0.75 4.35 3.92 1zroA1 LEU 44 HB2 -0.11 0.02 0.19 -0.04 1.64 1.71 1zroA1 LEU 44 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.48 1zroA1 LEU 44 HG -0.38 0.05 -0.24 -0.04 1.64 1.03 1zroA1 LEU 44 HD13 -0.40 -0.00 0.03 -0.04 0.93 0.51 1zroA1 LEU 44 HD23 -0.40 -0.04 -0.16 -0.04 0.89 0.26 1zroA1 CYS 45 H 0.07 0.09 0.16 -0.55 8.50 8.27 1zroA1 CYS 45 HA 0.04 0.03 0.46 -0.75 4.58 4.37 1zroA1 CYS 45 HB2 0.08 0.11 0.13 -0.04 2.97 3.25 1zroA1 CYS 45 HB3 0.18 0.04 0.23 -0.04 2.97 3.37 1zroA1 ILE 46 H 0.01 0.18 0.27 -0.55 8.25 8.16 1zroA1 ILE 46 HA 0.01 0.18 0.74 -0.75 4.18 4.36 1zroA1 ILE 46 HB -0.01 -0.05 0.04 -0.04 1.89 1.83 1zroA1 ILE 46 HG12 0.05 0.35 -0.08 -0.04 1.49 1.77 1zroA1 ILE 46 HG13 0.05 -0.10 -0.27 -0.04 1.21 0.85 1zroA1 ILE 46 HG23 0.05 0.03 -0.39 -0.04 0.93 0.57 1zroA1 ILE 46 HD13 0.08 -0.01 -0.29 -0.04 0.88 0.62 1zroA1 VAL 47 H -0.11 0.17 0.09 -0.55 8.24 7.83 1zroA1 VAL 47 HA -0.61 0.07 0.18 -0.75 4.13 3.02 1zroA1 VAL 47 HB -0.33 0.05 0.07 -0.04 2.12 1.87 1zroA1 VAL 47 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.69 1zroA1 VAL 47 HG23 -0.66 0.01 -0.06 -0.04 0.95 0.20 1zroA1 ASN 48 H -0.15 0.11 -0.29 -0.55 8.53 7.66 1zroA1 ASN 48 HA -0.20 0.06 0.47 -0.75 4.76 4.34 1zroA1 ASN 48 HB2 -0.33 0.06 0.00 -0.04 2.88 2.57 1zroA1 ASN 48 HB3 -0.15 -0.05 -0.01 -0.04 2.79 2.53 1zroA1 ASN 48 HD21 -0.02 0.41 0.09 -0.04 7.03 7.47 1zroA1 ASN 48 HD22 -0.09 -0.03 0.00 -0.04 7.74 7.58 1zroA1 LEU 49 H -0.14 0.16 -0.23 -0.55 8.37 7.61 1zroA1 LEU 49 HA -0.01 0.07 0.39 -0.75 4.35 4.04 1zroA1 LEU 49 HB2 -0.10 0.20 0.08 -0.04 1.64 1.79 1zroA1 LEU 49 HB3 -0.02 0.01 -0.02 -0.04 1.64 1.58 1zroA1 LEU 49 HG -0.29 0.03 -0.03 -0.04 1.64 1.30 1zroA1 LEU 49 HD13 -0.14 -0.03 -0.26 -0.04 0.93 0.45 1zroA1 LEU 49 HD23 -0.63 -0.01 0.00 -0.04 0.89 0.21 1zroA1 ALA 50 H -0.12 0.16 -0.50 -0.55 8.40 7.39 1zroA1 ALA 50 HA 0.04 0.10 0.32 -0.75 4.34 4.04 1zroA1 ALA 50 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 1zroA1 ILE 51 H -0.12 0.16 -0.21 -0.55 8.25 7.53 1zroA1 ILE 51 HA -0.01 0.15 0.49 -0.75 4.18 4.05 1zroA1 ILE 51 HB -0.14 0.02 0.09 -0.04 1.89 1.82 1zroA1 ILE 51 HG12 -0.26 0.05 -0.05 -0.04 1.49 1.18 1zroA1 ILE 51 HG13 -0.14 -0.06 -0.05 -0.04 1.21 0.92 1zroA1 ILE 51 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 1zroA1 ILE 51 HD13 0.10 0.02 -0.13 -0.04 0.88 0.83 1zroA1 ILE 52 H -0.13 0.39 0.11 -0.55 8.25 8.08 1zroA1 ILE 52 HA -0.06 0.00 0.49 -0.75 4.18 3.86 1zroA1 ILE 52 HB -0.29 0.08 0.07 -0.04 1.89 1.71 1zroA1 ILE 52 HG12 -0.12 -0.01 0.02 -0.04 1.49 1.34 1zroA1 ILE 52 HG13 -0.17 -0.07 0.08 -0.04 1.21 1.00 1zroA1 ILE 52 HG23 -0.04 0.04 -0.11 -0.04 0.93 0.79 1zroA1 ILE 52 HD13 -0.32 -0.03 0.02 -0.04 0.88 0.51 1zroA1 LYS 53 H -0.04 0.09 0.18 -0.55 8.42 8.09 1zroA1 LYS 53 HA -0.02 0.08 0.50 -0.75 4.32 4.12 1zroA1 LYS 53 HB2 -0.03 0.03 0.14 -0.04 1.87 1.98 1zroA1 LYS 53 HB3 -0.10 -0.05 0.13 -0.04 1.79 1.73 1zroA1 LYS 53 HG2 -0.31 -0.03 -0.23 -0.04 1.46 0.85 1zroA1 LYS 53 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 1zroA1 LYS 53 HD2 0.16 0.01 -0.04 -0.04 1.69 1.77 1zroA1 LYS 53 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1zroA1 LYS 53 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.82 1zroA1 LYS 53 HE3 -0.34 -0.03 -0.08 -0.04 2.99 2.50 1zroA1 THR 54 H -0.02 0.29 0.18 -0.55 8.28 8.18 1zroA1 THR 54 HA -0.15 0.04 0.77 -0.75 4.39 4.30 1zroA1 THR 54 HB 0.09 0.07 -0.00 -0.04 4.32 4.44 1zroA1 THR 54 HG23 -0.01 -0.05 -0.13 -0.04 1.22 1.00 1zroA1 TYR 55 H -0.08 0.06 0.15 -0.55 8.29 7.87 1zroA1 TYR 55 HA -0.02 0.24 0.76 -0.75 4.56 4.79 1zroA1 TYR 55 HB2 -0.03 -0.05 0.07 -0.04 3.06 3.00 1zroA1 TYR 55 HB3 -0.04 0.05 0.04 -0.04 2.98 2.99 1zroA1 TYR 55 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.03 1zroA1 TYR 55 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1zroA1 THR 56 H 0.02 0.02 0.11 -0.55 8.28 7.87 1zroA1 THR 56 HA -0.08 0.38 0.95 -0.75 4.39 4.88 1zroA1 THR 56 HB -0.06 -0.04 0.11 -0.04 4.32 4.30 1zroA1 THR 56 HG23 0.02 0.05 -0.09 -0.04 1.22 1.15 1zroA1 LYS 57 H -0.23 0.28 0.16 -0.55 8.42 8.08 1zroA1 LYS 57 HA -0.34 0.14 0.43 -0.75 4.32 3.79 1zroA1 LYS 57 HB2 -0.28 -0.02 0.14 -0.04 1.87 1.66 1zroA1 LYS 57 HB3 -0.52 0.05 -0.00 -0.04 1.79 1.28 1zroA1 LYS 57 HG2 -1.75 0.05 -0.01 -0.04 1.46 -0.30 1zroA1 LYS 57 HG3 -0.78 0.04 -0.02 -0.04 1.46 0.66 1zroA1 LYS 57 HD2 -1.05 0.06 0.01 -0.04 1.69 0.66 1zroA1 LYS 57 HD3 -0.53 -0.01 0.04 -0.04 1.68 1.14 1zroA1 LYS 57 HE2 -0.23 -0.04 -0.01 -0.04 2.99 2.67 1zroA1 LYS 57 HE3 -0.82 0.02 -0.02 -0.04 2.99 2.13 1zroA1 GLU 58 H -0.02 0.08 -0.14 -0.55 8.60 7.97 1zroA1 GLU 58 HA 0.13 0.15 0.35 -0.75 4.29 4.17 1zroA1 GLU 58 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.08 1zroA1 GLU 58 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 1zroA1 GLU 58 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1zroA1 GLU 58 HG3 0.08 0.06 0.01 -0.04 2.34 2.44 1zroA1 THR 59 H -0.03 0.04 -0.19 -0.55 8.28 7.55 1zroA1 THR 59 HA -0.14 0.10 0.49 -0.75 4.39 4.08 1zroA1 THR 59 HB -0.12 -0.01 0.09 -0.04 4.32 4.25 1zroA1 THR 59 HG23 -0.36 0.03 -0.04 -0.04 1.22 0.80 1zroA1 MET 60 H 0.02 0.42 -0.23 -0.55 8.47 8.14 1zroA1 MET 60 HA 0.12 0.04 0.40 -0.75 4.52 4.33 1zroA1 MET 60 HB2 0.14 0.07 0.05 -0.04 2.15 2.37 1zroA1 MET 60 HB3 0.39 0.10 0.10 -0.04 2.03 2.58 1zroA1 MET 60 HG2 0.38 0.03 -0.05 -0.04 2.63 2.96 1zroA1 MET 60 HG3 0.87 -0.03 -0.14 -0.04 2.56 3.21 1zroA1 MET 60 HE3 0.17 0.03 -0.12 -0.04 2.10 2.13 1zroA1 LYS 61 H 0.33 0.60 -0.16 -0.55 8.42 8.63 1zroA1 LYS 61 HA -0.53 0.01 0.47 -0.75 4.32 3.52 1zroA1 LYS 61 HB2 -0.79 0.01 0.09 -0.04 1.87 1.14 1zroA1 LYS 61 HB3 -0.02 0.12 0.21 -0.04 1.79 2.06 1zroA1 LYS 61 HG2 -0.31 0.02 -0.27 -0.04 1.46 0.86 1zroA1 LYS 61 HG3 -1.13 -0.06 -0.07 -0.04 1.46 0.15 1zroA1 LYS 61 HD2 -0.33 0.02 -0.02 -0.04 1.69 1.32 1zroA1 LYS 61 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.54 1zroA1 LYS 61 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1zroA1 LYS 61 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.82 1zroA1 ASP 62 H -0.09 0.41 -0.17 -0.55 8.40 8.00 1zroA1 ASP 62 HA -0.06 0.01 0.42 -0.75 4.63 4.25 1zroA1 ASP 62 HB2 -0.13 0.10 0.16 -0.04 2.71 2.80 1zroA1 ASP 62 HB3 -0.03 -0.04 0.05 -0.04 2.70 2.64 1zroA1 HIS 63 H -0.08 0.56 -0.18 -0.55 8.41 8.16 1zroA1 HIS 63 HA 0.01 -0.02 0.42 -0.75 4.63 4.28 1zroA1 HIS 63 HB2 0.09 0.21 0.10 -0.04 3.26 3.61 1zroA1 HIS 63 HB3 -0.02 -0.15 -0.14 -0.04 3.20 2.84 1zroA1 HIS 63 HD2 0.04 0.04 -0.12 -0.04 6.97 6.88 1zroA1 HIS 63 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 1zroA1 PHE 64 H 0.34 0.60 -0.11 -0.55 8.34 8.62 1zroA1 PHE 64 HA 0.04 -0.02 0.52 -0.75 4.62 4.41 1zroA1 PHE 64 HB2 -0.03 0.17 0.22 -0.04 3.15 3.48 1zroA1 PHE 64 HB3 0.21 -0.04 -0.03 -0.04 3.06 3.16 1zroA1 PHE 64 HD2 0.23 0.09 -0.03 -0.04 7.28 7.53 1zroA1 PHE 64 HE2 0.39 0.02 0.01 -0.04 7.38 7.76 1zroA1 PHE 64 HZ 0.26 -0.00 -0.16 -0.04 7.32 7.38 1zroA1 ILE 65 H 0.09 0.53 -0.13 -0.55 8.25 8.19 1zroA1 ILE 65 HA 0.10 0.00 0.33 -0.75 4.18 3.85 1zroA1 ILE 65 HB 0.02 0.12 0.18 -0.04 1.89 2.17 1zroA1 ILE 65 HG12 -0.07 0.31 0.05 -0.04 1.49 1.75 1zroA1 ILE 65 HG13 -0.01 -0.05 -0.03 -0.04 1.21 1.08 1zroA1 ILE 65 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1zroA1 ILE 65 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 1zroA1 GLU 66 H 0.05 0.57 -0.03 -0.55 8.60 8.65 1zroA1 GLU 66 HA 0.03 0.03 0.45 -0.75 4.29 4.05 1zroA1 GLU 66 HB2 0.06 0.05 0.15 -0.04 2.09 2.31 1zroA1 GLU 66 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1zroA1 GLU 66 HG2 0.04 0.15 0.09 -0.04 2.34 2.58 1zroA1 GLU 66 HG3 0.05 -0.03 0.01 -0.04 2.34 2.34 1zroA1 ALA 67 H 0.00 0.64 -0.16 -0.55 8.40 8.34 1zroA1 ALA 67 HA 0.02 -0.08 0.48 -0.75 4.34 4.00 1zroA1 ALA 67 HB3 -0.03 0.07 0.12 -0.04 1.41 1.53 1zroA1 SER 68 H -0.10 0.58 -0.18 -0.55 8.46 8.21 1zroA1 SER 68 HA 0.12 -0.03 0.41 -0.75 4.49 4.23 1zroA1 SER 68 HB2 0.10 -0.07 0.06 -0.04 3.95 3.99 1zroA1 SER 68 HB3 -0.36 0.06 0.11 -0.04 3.93 3.70 1zroA1 LYS 69 H 0.04 0.41 -0.23 -0.55 8.42 8.08 1zroA1 LYS 69 HA 0.07 0.09 0.50 -0.75 4.32 4.23 1zroA1 LYS 69 HB2 0.03 0.12 0.18 -0.04 1.87 2.16 1zroA1 LYS 69 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1zroA1 LYS 69 HG2 0.02 0.18 0.01 -0.04 1.46 1.63 1zroA1 LYS 69 HG3 0.03 0.16 0.03 -0.04 1.46 1.64 1zroA1 LYS 69 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1zroA1 LYS 69 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1zroA1 LYS 69 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1zroA1 LYS 69 HE3 0.02 -0.03 -0.15 -0.04 2.99 2.79 1zroA1 LYS 70 H 0.06 0.42 -0.06 -0.55 8.42 8.28 1zroA1 LYS 70 HA 0.06 0.02 0.51 -0.75 4.32 4.16 1zroA1 LYS 70 HB2 0.04 -0.02 0.11 -0.04 1.87 1.95 1zroA1 LYS 70 HB3 0.06 0.13 0.22 -0.04 1.79 2.15 1zroA1 LYS 70 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1zroA1 LYS 70 HG3 0.06 -0.00 -0.23 -0.04 1.46 1.25 1zroA1 LYS 70 HD2 0.04 0.11 -0.02 -0.04 1.69 1.77 1zroA1 LYS 70 HD3 0.05 -0.09 0.09 -0.04 1.68 1.68 1zroA1 LYS 70 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1zroA1 LYS 70 HE3 0.02 -0.01 -0.21 -0.04 2.99 2.74 1zroA1 GLU 71 H 0.15 0.59 -0.05 -0.55 8.60 8.74 1zroA1 GLU 71 HA 0.13 0.01 0.48 -0.75 4.29 4.15 1zroA1 GLU 71 HB2 0.28 -0.04 0.17 -0.04 2.09 2.46 1zroA1 GLU 71 HB3 0.31 0.16 0.19 -0.04 1.99 2.60 1zroA1 GLU 71 HG2 0.27 -0.02 -0.03 -0.04 2.34 2.52 1zroA1 GLU 71 HG3 0.17 0.01 -0.24 -0.04 2.34 2.24 1zroA1 SER 72 H 0.17 0.59 -0.15 -0.55 8.46 8.53 1zroA1 SER 72 HA 0.20 -0.04 0.38 -0.75 4.49 4.28 1zroA1 SER 72 HB2 0.18 0.03 0.27 -0.04 3.95 4.39 1zroA1 SER 72 HB3 0.21 0.07 0.28 -0.04 3.93 4.44 1zroA1 GLN 73 H 0.16 0.62 -0.01 -0.55 8.47 8.69 1zroA1 GLN 73 HA 0.21 -0.02 0.47 -0.75 4.36 4.27 1zroA1 GLN 73 HB2 0.06 0.00 0.15 -0.04 2.15 2.32 1zroA1 GLN 73 HB3 0.08 0.15 0.25 -0.04 2.02 2.46 1zroA1 GLN 73 HG2 0.05 -0.02 -0.23 -0.04 2.40 2.16 1zroA1 GLN 73 HG3 0.04 -0.05 0.01 -0.04 2.39 2.36 1zroA1 GLN 73 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 1zroA1 GLN 73 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 1zroA1 LEU 74 H 0.11 0.67 -0.10 -0.55 8.37 8.50 1zroA1 LEU 74 HA 0.06 -0.03 0.42 -0.75 4.35 4.05 1zroA1 LEU 74 HB2 0.08 0.09 0.10 -0.04 1.64 1.87 1zroA1 LEU 74 HB3 0.05 -0.11 0.05 -0.04 1.64 1.59 1zroA1 LEU 74 HG 0.06 0.08 0.06 -0.04 1.64 1.79 1zroA1 LEU 74 HD13 0.05 0.05 -0.14 -0.04 0.93 0.85 1zroA1 LEU 74 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.81 1zroA1 LEU 75 H 0.16 0.60 -0.22 -0.55 8.37 8.37 1zroA1 LEU 75 HA 0.11 -0.01 0.56 -0.75 4.35 4.26 1zroA1 LEU 75 HB2 0.22 0.20 0.12 -0.04 1.64 2.15 1zroA1 LEU 75 HB3 0.17 -0.10 0.01 -0.04 1.64 1.68 1zroA1 LEU 75 HG 0.10 0.20 0.03 -0.04 1.64 1.93 1zroA1 LEU 75 HD13 0.06 -0.04 -0.21 -0.04 0.93 0.69 1zroA1 LEU 75 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.84 1zroA1 LEU 76 H 0.17 0.49 -0.22 -0.55 8.37 8.27 1zroA1 LEU 76 HA -0.52 0.05 0.52 -0.75 4.35 3.64 1zroA1 LEU 76 HB2 -0.28 0.07 0.08 -0.04 1.64 1.47 1zroA1 LEU 76 HB3 -0.04 0.15 0.17 -0.04 1.64 1.88 1zroA1 LEU 76 HG -0.34 -0.09 -0.22 -0.04 1.64 0.95 1zroA1 LEU 76 HD13 -1.38 0.02 -0.20 -0.04 0.93 -0.67 1zroA1 LEU 76 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.77 1zroA1 LYS 77 H -0.01 0.44 0.01 -0.55 8.42 8.30 1zroA1 LYS 77 HA -0.06 -0.02 0.41 -0.75 4.32 3.90 1zroA1 LYS 77 HB2 0.01 0.11 0.15 -0.04 1.87 2.11 1zroA1 LYS 77 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1zroA1 LYS 77 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1zroA1 LYS 77 HG3 -0.01 0.04 0.07 -0.04 1.46 1.53 1zroA1 LYS 77 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1zroA1 LYS 77 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1zroA1 LYS 77 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1zroA1 LYS 77 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1zroA1 LYS 78 H 0.02 0.44 -0.35 -0.55 8.42 7.97 1zroA1 LYS 78 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1zroA1 LYS 78 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 1zroA1 LYS 78 HB3 0.06 0.17 0.09 -0.04 1.79 2.06 1zroA1 LYS 78 HG2 0.02 -0.07 -0.20 -0.04 1.46 1.17 1zroA1 LYS 78 HG3 0.01 0.01 -0.23 -0.04 1.46 1.21 1zroA1 LYS 78 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1zroA1 LYS 78 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 1zroA1 LYS 78 HE2 0.01 -0.11 -0.06 -0.04 2.99 2.79 1zroA1 LYS 78 HE3 -0.01 0.27 -0.04 -0.04 2.99 3.18 1zroA1 ASN 79 H -0.03 0.41 -0.41 -0.55 8.53 7.96 1zroA1 ASN 79 HA -0.01 0.09 0.71 -0.75 4.76 4.79 1zroA1 ASN 79 HB2 0.08 0.10 0.12 -0.04 2.88 3.15 1zroA1 ASN 79 HB3 -0.14 0.10 0.23 -0.04 2.79 2.94 1zroA1 ASN 79 HD21 0.04 -0.28 0.04 -0.04 7.03 6.79 1zroA1 ASN 79 HD22 -0.07 0.77 0.25 -0.04 7.74 8.65 1zroA1 ASP 80 H -0.05 0.40 -0.63 -0.55 8.40 7.58 1zroA1 ASP 80 HA -0.05 0.09 0.30 -0.75 4.63 4.21 1zroA1 ASP 80 HB2 -0.05 0.04 -0.01 -0.04 2.71 2.66 1zroA1 ASP 80 HB3 -0.04 -0.03 0.16 -0.04 2.70 2.76 1zroA1 ASN 81 H -0.16 0.44 -0.29 -0.55 8.53 7.97 1zroA1 ASN 81 HA -0.36 0.00 0.08 -0.75 4.76 3.72 1zroA1 ASN 81 HB2 -0.09 0.15 -0.03 -0.04 2.88 2.87 1zroA1 ASN 81 HB3 -0.12 -0.04 0.15 -0.04 2.79 2.74 1zroA1 ASN 81 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 1zroA1 ASN 81 HD22 -0.05 0.04 -0.18 -0.04 7.74 7.52 1zroA1 LYS 82 H -0.23 0.58 -0.26 -0.55 8.42 7.96 1zroA1 LYS 82 HA -0.11 0.12 0.77 -0.75 4.32 4.35 1zroA1 LYS 82 HB2 -0.07 0.06 0.15 -0.04 1.87 1.96 1zroA1 LYS 82 HB3 -0.02 -0.14 0.02 -0.04 1.79 1.60 1zroA1 LYS 82 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1zroA1 LYS 82 HG3 -0.07 0.23 -0.10 -0.04 1.46 1.48 1zroA1 LYS 82 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 1zroA1 LYS 82 HD3 -0.01 -0.09 -0.00 -0.04 1.68 1.53 1zroA1 LYS 82 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1zroA1 LYS 82 HE3 -0.03 0.09 0.01 -0.04 2.99 3.02 1zroA1 TYR 83 H 0.15 0.19 0.09 -0.55 8.29 8.17 1zroA1 TYR 83 HA -0.09 0.16 0.67 -0.75 4.56 4.55 1zroA1 TYR 83 HB2 -0.01 -0.02 0.20 -0.04 3.06 3.19 1zroA1 TYR 83 HB3 0.03 0.04 0.22 -0.04 2.98 3.22 1zroA1 TYR 83 HD2 -0.08 -0.04 0.02 -0.04 7.15 7.00 1zroA1 TYR 83 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1zroA1 ASN 84 H 0.08 0.18 -0.28 -0.55 8.53 7.97 1zroA1 ASN 84 HA 0.11 0.29 0.78 -0.75 4.76 5.18 1zroA1 ASN 84 HB2 0.06 -0.13 0.22 -0.04 2.88 2.98 1zroA1 ASN 84 HB3 0.06 0.10 0.01 -0.04 2.79 2.92 1zroA1 ASN 84 HD21 0.03 0.09 0.03 -0.04 7.03 7.14 1zroA1 ASN 84 HD22 0.04 -0.02 0.08 -0.04 7.74 7.80 1zroA1 SER 85 H 0.07 0.18 0.16 -0.55 8.46 8.33 1zroA1 SER 85 HA 0.09 0.14 0.39 -0.75 4.49 4.36 1zroA1 SER 85 HB2 0.06 0.04 0.08 -0.04 3.95 4.08 1zroA1 SER 85 HB3 0.06 0.06 0.14 -0.04 3.93 4.14 1zroA1 LYS 86 H 0.07 0.08 -0.11 -0.55 8.42 7.92 1zroA1 LYS 86 HA 0.06 0.09 0.47 -0.75 4.32 4.19 1zroA1 LYS 86 HB2 0.07 0.00 0.08 -0.04 1.87 1.98 1zroA1 LYS 86 HB3 0.06 0.07 -0.02 -0.04 1.79 1.86 1zroA1 LYS 86 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1zroA1 LYS 86 HG3 0.04 -0.06 0.05 -0.04 1.46 1.44 1zroA1 LYS 86 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 1zroA1 LYS 86 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 1zroA1 LYS 86 HE2 0.03 0.04 -0.03 -0.04 2.99 3.00 1zroA1 LYS 86 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1zroA1 PHE 87 H 0.20 0.09 -0.18 -0.55 8.34 7.89 1zroA1 PHE 87 HA -0.01 0.10 0.43 -0.75 4.62 4.39 1zroA1 PHE 87 HB2 -0.08 0.11 0.16 -0.04 3.15 3.30 1zroA1 PHE 87 HB3 -0.03 0.04 0.12 -0.04 3.06 3.15 1zroA1 PHE 87 HD2 -0.05 0.06 -0.16 -0.04 7.28 7.10 1zroA1 PHE 87 HE2 -0.17 0.04 -0.16 -0.04 7.38 7.05 1zroA1 PHE 87 HZ -0.78 0.05 -0.07 -0.04 7.32 6.48 1zroA1 CYS 88 H 0.12 0.39 -0.15 -0.55 8.50 8.31 1zroA1 CYS 88 HA -0.15 0.07 0.40 -0.75 4.58 4.14 1zroA1 CYS 88 HB2 0.11 0.09 0.08 -0.04 2.97 3.21 1zroA1 CYS 88 HB3 0.08 0.01 0.13 -0.04 2.97 3.15 1zroA1 ASN 89 H 0.05 0.53 -0.17 -0.55 8.53 8.39 1zroA1 ASN 89 HA 0.08 0.02 0.44 -0.75 4.76 4.55 1zroA1 ASN 89 HB2 0.07 0.11 0.17 -0.04 2.88 3.18 1zroA1 ASN 89 HB3 0.09 -0.07 0.01 -0.04 2.79 2.78 1zroA1 ASN 89 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.01 1zroA1 ASN 89 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.72 1zroA1 ASP 90 H 0.00 0.52 -0.17 -0.55 8.40 8.20 1zroA1 ASP 90 HA 0.04 -0.05 0.51 -0.75 4.63 4.38 1zroA1 ASP 90 HB2 -0.02 0.18 0.19 -0.04 2.71 3.02 1zroA1 ASP 90 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.64 1zroA1 LEU 91 H -0.14 0.51 -0.20 -0.55 8.37 7.99 1zroA1 LEU 91 HA 0.08 0.03 0.48 -0.75 4.35 4.19 1zroA1 LEU 91 HB2 -0.05 0.16 0.18 -0.04 1.64 1.89 1zroA1 LEU 91 HB3 0.14 -0.04 -0.05 -0.04 1.64 1.66 1zroA1 LEU 91 HG -0.94 0.11 0.00 -0.04 1.64 0.77 1zroA1 LEU 91 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.37 1zroA1 LEU 91 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 1zroA1 LYS 92 H 0.17 0.51 -0.05 -0.55 8.42 8.49 1zroA1 LYS 92 HA 0.14 0.05 0.44 -0.75 4.32 4.20 1zroA1 LYS 92 HB2 0.11 0.06 0.18 -0.04 1.87 2.18 1zroA1 LYS 92 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1zroA1 LYS 92 HG2 -0.08 0.01 0.06 -0.04 1.46 1.41 1zroA1 LYS 92 HG3 0.22 0.21 0.10 -0.04 1.46 1.94 1zroA1 LYS 92 HD2 0.08 -0.03 -0.05 -0.04 1.69 1.65 1zroA1 LYS 92 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1zroA1 LYS 92 HE2 -0.02 0.12 0.01 -0.04 2.99 3.06 1zroA1 LYS 92 HE3 0.18 -0.03 0.01 -0.04 2.99 3.11 1zroA1 ASN 93 H 0.15 0.54 -0.17 -0.55 8.53 8.50 1zroA1 ASN 93 HA 0.21 0.03 0.46 -0.75 4.76 4.71 1zroA1 ASN 93 HB2 0.12 0.13 0.14 -0.04 2.88 3.23 1zroA1 ASN 93 HB3 0.18 -0.09 -0.03 -0.04 2.79 2.81 1zroA1 ASN 93 HD21 0.18 -0.06 -0.01 -0.04 7.03 7.09 1zroA1 ASN 93 HD22 0.13 0.05 -0.08 -0.04 7.74 7.80 1zroA1 SER 94 H 0.16 0.59 -0.13 -0.55 8.46 8.54 1zroA1 SER 94 HA 0.04 -0.02 0.54 -0.75 4.49 4.29 1zroA1 SER 94 HB2 0.17 0.21 0.18 -0.04 3.95 4.46 1zroA1 SER 94 HB3 0.14 -0.04 -0.03 -0.04 3.93 3.96 1zroA1 PHE 95 H 0.45 0.66 -0.15 -0.55 8.34 8.75 1zroA1 PHE 95 HA 0.50 0.01 0.47 -0.75 4.62 4.85 1zroA1 PHE 95 HB2 0.58 0.03 0.12 -0.04 3.15 3.85 1zroA1 PHE 95 HB3 0.21 0.15 0.22 -0.04 3.06 3.61 1zroA1 PHE 95 HD2 0.22 0.04 -0.04 -0.04 7.28 7.46 1zroA1 PHE 95 HE2 0.03 0.11 -0.01 -0.04 7.38 7.48 1zroA1 PHE 95 HZ -0.10 -0.05 -0.08 -0.04 7.32 7.05 1zroA1 LEU 96 H 0.25 0.53 -0.19 -0.55 8.37 8.41 1zroA1 LEU 96 HA -0.35 0.03 0.34 -0.75 4.35 3.61 1zroA1 LEU 96 HB2 0.16 0.09 0.17 -0.04 1.64 2.02 1zroA1 LEU 96 HB3 0.03 -0.10 -0.01 -0.04 1.64 1.53 1zroA1 LEU 96 HG 0.30 0.15 0.07 -0.04 1.64 2.12 1zroA1 LEU 96 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.95 1zroA1 LEU 96 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 1zroA1 ASP 97 H 0.06 0.51 -0.24 -0.55 8.40 8.19 1zroA1 ASP 97 HA 0.17 -0.07 0.48 -0.75 4.63 4.45 1zroA1 ASP 97 HB2 -0.00 0.16 0.18 -0.04 2.71 3.01 1zroA1 ASP 97 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.63 1zroA1 TYR 98 H -0.07 0.59 -0.19 -0.55 8.29 8.08 1zroA1 TYR 98 HA 0.12 0.01 0.52 -0.75 4.56 4.45 1zroA1 TYR 98 HB2 0.01 0.23 0.20 -0.04 3.06 3.45 1zroA1 TYR 98 HB3 0.25 -0.06 -0.01 -0.04 2.98 3.12 1zroA1 TYR 98 HD2 0.22 -0.03 -0.01 -0.04 7.15 7.29 1zroA1 TYR 98 HE2 0.08 0.04 -0.03 -0.04 6.85 6.90 1zroA1 GLY 99 H -0.74 0.49 -0.17 -0.55 8.43 7.46 1zroA1 GLY 99 HA2 -3.43 0.01 0.42 -0.51 4.01 0.49 1zroA1 GLY 99 HA3 -1.76 0.10 0.30 -0.51 4.01 2.15 1zroA1 HIS 100 H -0.68 0.53 -0.05 -0.55 8.41 7.67 1zroA1 HIS 100 HA -0.31 0.02 0.38 -0.75 4.63 3.97 1zroA1 HIS 100 HB2 -0.19 0.10 0.11 -0.04 3.26 3.24 1zroA1 HIS 100 HB3 -0.21 -0.10 -0.10 -0.04 3.20 2.74 1zroA1 HIS 100 HD2 -0.16 -0.06 -0.22 -0.04 6.97 6.49 1zroA1 HIS 100 HE1 -0.14 0.36 0.04 -0.04 7.75 7.97 1zroA1 LEU 101 H -0.10 0.52 -0.34 -0.55 8.37 7.90 1zroA1 LEU 101 HA 0.06 -0.05 0.54 -0.75 4.35 4.15 1zroA1 LEU 101 HB2 0.10 0.02 0.11 -0.04 1.64 1.83 1zroA1 LEU 101 HB3 0.29 0.14 0.19 -0.04 1.64 2.22 1zroA1 LEU 101 HG 0.32 0.03 -0.21 -0.04 1.64 1.74 1zroA1 LEU 101 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 1zroA1 LEU 101 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1zroA1 ALA 102 H -0.11 0.75 0.07 -0.55 8.40 8.56 1zroA1 ALA 102 HA 0.32 -0.00 0.41 -0.75 4.34 4.31 1zroA1 ALA 102 HB3 -0.53 0.01 0.11 -0.04 1.41 0.95 1zroA1 MET 103 H -0.27 0.45 -0.31 -0.55 8.47 7.79 1zroA1 MET 103 HA -0.00 0.09 0.39 -0.75 4.52 4.24 1zroA1 MET 103 HB2 -0.19 -0.02 0.06 -0.04 2.15 1.96 1zroA1 MET 103 HB3 -0.07 -0.05 0.03 -0.04 2.03 1.91 1zroA1 MET 103 HG2 0.02 0.02 -0.14 -0.04 2.63 2.49 1zroA1 MET 103 HG3 -0.55 0.14 0.01 -0.04 2.56 2.12 1zroA1 MET 103 HE3 -0.39 -0.03 -0.15 -0.04 2.10 1.48 1zroA1 GLY 104 H -0.02 0.30 -0.31 -0.55 8.43 7.85 1zroA1 GLY 104 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 1zroA1 GLY 104 HA3 -0.02 0.08 0.51 -0.51 4.01 4.06 1zroA1 ASN 105 H -0.04 0.47 0.10 -0.55 8.53 8.51 1zroA1 ASN 105 HA -0.06 0.20 0.77 -0.75 4.76 4.92 1zroA1 ASN 105 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.82 1zroA1 ASN 105 HB3 -0.12 -0.12 0.10 -0.04 2.79 2.61 1zroA1 ASN 105 HD21 -0.04 0.03 -0.08 -0.04 7.03 6.91 1zroA1 ASN 105 HD22 -0.03 -0.05 -0.06 -0.04 7.74 7.56 1zroA1 ASP 106 H -0.02 0.19 -0.07 -0.55 8.40 7.95 1zroA1 ASP 106 HA -0.15 -0.08 0.30 -0.75 4.63 3.94 1zroA1 ASP 106 HB2 0.02 -0.02 -0.29 -0.04 2.71 2.39 1zroA1 ASP 106 HB3 0.04 0.09 -0.02 -0.04 2.70 2.77 1zroA1 MET 107 H -0.19 0.01 0.15 -0.55 8.47 7.89 1zroA1 MET 107 HA 0.04 0.23 0.53 -0.75 4.52 4.57 1zroA1 MET 107 HB2 -0.15 -0.07 0.05 -0.04 2.15 1.94 1zroA1 MET 107 HB3 0.13 0.00 0.03 -0.04 2.03 2.16 1zroA1 MET 107 HG2 -0.09 0.08 0.00 -0.04 2.63 2.59 1zroA1 MET 107 HG3 -0.32 0.00 0.02 -0.04 2.56 2.23 1zroA1 MET 107 HE3 -0.72 -0.05 -0.11 -0.04 2.10 1.18 1zroA1 ASP 108 H 0.16 -0.06 -0.14 -0.55 8.40 7.81 1zroA1 ASP 108 HA -0.15 0.11 0.56 -0.75 4.63 4.40 1zroA1 ASP 108 HB2 0.13 -0.07 -0.00 -0.04 2.71 2.73 1zroA1 ASP 108 HB3 0.05 0.01 -0.08 -0.04 2.70 2.63 1zroA1 PHE 109 H -0.57 0.26 0.15 -0.55 8.34 7.63 1zroA1 PHE 109 HA 0.04 0.10 0.48 -0.75 4.62 4.48 1zroA1 PHE 109 HB2 0.02 -0.09 0.04 -0.04 3.15 3.08 1zroA1 PHE 109 HB3 0.03 0.17 -0.12 -0.04 3.06 3.09 1zroA1 PHE 109 HD2 0.03 0.13 -0.29 -0.04 7.28 7.11 1zroA1 PHE 109 HE2 0.04 0.07 -0.17 -0.04 7.38 7.28 1zroA1 PHE 109 HZ 0.04 0.01 -0.51 -0.04 7.32 6.81 1zroA1 GLY 110 H 0.20 0.10 0.07 -0.55 8.43 8.26 1zroA1 GLY 110 HA2 0.11 0.04 0.37 -0.51 4.01 4.02 1zroA1 GLY 110 HA3 0.12 0.19 0.50 -0.51 4.01 4.31 1zroA1 GLY 111 H 0.00 0.16 0.14 -0.55 8.43 8.18 1zroA1 GLY 111 HA2 -0.14 0.10 0.34 -0.51 4.01 3.81 1zroA1 GLY 111 HA3 -0.13 0.07 0.26 -0.51 4.01 3.71 1zroA1 TYR 112 H -0.16 0.20 0.17 -0.55 8.29 7.95 1zroA1 TYR 112 HA 0.02 0.09 0.44 -0.75 4.56 4.35 1zroA1 TYR 112 HB2 0.00 0.09 0.05 -0.04 3.06 3.15 1zroA1 TYR 112 HB3 0.01 0.00 -0.08 -0.04 2.98 2.87 1zroA1 TYR 112 HD2 0.00 0.04 -0.02 -0.04 7.15 7.14 1zroA1 TYR 112 HE2 0.00 0.06 -0.03 -0.04 6.85 6.84 1zroA1 SER 113 H 0.09 0.26 -0.13 -0.55 8.46 8.13 1zroA1 SER 113 HA 0.09 0.06 0.34 -0.75 4.49 4.23 1zroA1 SER 113 HB2 0.05 0.17 -0.21 -0.04 3.95 3.92 1zroA1 SER 113 HB3 0.07 0.04 -0.30 -0.04 3.93 3.70 1zroA1 THR 114 H 0.08 0.34 -0.48 -0.55 8.28 7.68 1zroA1 THR 114 HA 0.09 0.09 0.42 -0.75 4.39 4.23 1zroA1 THR 114 HB 0.07 0.10 -0.10 -0.04 4.32 4.34 1zroA1 THR 114 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 1zroA1 LYS 115 H 0.10 0.37 -0.21 -0.55 8.42 8.12 1zroA1 LYS 115 HA 0.08 0.02 0.41 -0.75 4.32 4.07 1zroA1 LYS 115 HB2 0.17 -0.04 0.14 -0.04 1.87 2.10 1zroA1 LYS 115 HB3 0.11 0.19 0.02 -0.04 1.79 2.07 1zroA1 LYS 115 HG2 0.08 0.02 0.03 -0.04 1.46 1.55 1zroA1 LYS 115 HG3 0.07 -0.07 -0.00 -0.04 1.46 1.42 1zroA1 LYS 115 HD2 0.14 -0.07 -0.11 -0.04 1.69 1.61 1zroA1 LYS 115 HD3 0.18 0.10 -0.05 -0.04 1.68 1.86 1zroA1 LYS 115 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.95 1zroA1 LYS 115 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92 1zroA1 ALA 116 H 0.11 0.67 -0.16 -0.55 8.40 8.47 1zroA1 ALA 116 HA 0.08 0.21 0.31 -0.75 4.34 4.18 1zroA1 ALA 116 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.41 1zroA1 GLU 117 H 0.10 0.58 -0.13 -0.55 8.60 8.60 1zroA1 GLU 117 HA 0.12 0.04 0.40 -0.75 4.29 4.09 1zroA1 GLU 117 HB2 0.09 0.02 0.11 -0.04 2.09 2.27 1zroA1 GLU 117 HB3 0.08 0.07 0.18 -0.04 1.99 2.28 1zroA1 GLU 117 HG2 0.06 -0.00 -0.02 -0.04 2.34 2.33 1zroA1 GLU 117 HG3 0.06 -0.03 -0.21 -0.04 2.34 2.11 1zroA1 ASN 118 H 0.08 0.57 -0.15 -0.55 8.53 8.48 1zroA1 ASN 118 HA 0.06 -0.02 0.49 -0.75 4.76 4.54 1zroA1 ASN 118 HB2 0.06 0.14 0.16 -0.04 2.88 3.21 1zroA1 ASN 118 HB3 0.05 -0.05 -0.01 -0.04 2.79 2.75 1zroA1 ASN 118 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1zroA1 ASN 118 HD22 0.04 0.00 -0.03 -0.04 7.74 7.72 1zroA1 LYS 119 H 0.09 0.59 -0.17 -0.55 8.42 8.37 1zroA1 LYS 119 HA 0.08 -0.04 0.46 -0.75 4.32 4.07 1zroA1 LYS 119 HB2 0.08 0.10 0.15 -0.04 1.87 2.15 1zroA1 LYS 119 HB3 0.11 0.13 0.19 -0.04 1.79 2.17 1zroA1 LYS 119 HG2 0.11 -0.11 -0.09 -0.04 1.46 1.32 1zroA1 LYS 119 HG3 0.08 -0.09 0.06 -0.04 1.46 1.46 1zroA1 LYS 119 HD2 0.09 0.19 0.04 -0.04 1.69 1.97 1zroA1 LYS 119 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.65 1zroA1 LYS 119 HE2 0.05 0.09 -0.20 -0.04 2.99 2.89 1zroA1 LYS 119 HE3 0.02 -0.10 -0.58 -0.04 2.99 2.28 1zroA1 ILE 120 H 0.14 0.63 -0.11 -0.55 8.25 8.37 1zroA1 ILE 120 HA 0.19 -0.04 0.44 -0.75 4.18 4.01 1zroA1 ILE 120 HB 0.16 0.14 0.15 -0.04 1.89 2.29 1zroA1 ILE 120 HG12 0.47 -0.11 -0.00 -0.04 1.49 1.81 1zroA1 ILE 120 HG13 0.27 0.14 0.05 -0.04 1.21 1.62 1zroA1 ILE 120 HG23 0.11 -0.00 -0.07 -0.04 0.93 0.93 1zroA1 ILE 120 HD13 0.46 -0.01 -0.14 -0.04 0.88 1.14 1zroA1 GLN 121 H 0.09 0.60 -0.11 -0.55 8.47 8.50 1zroA1 GLN 121 HA 0.07 -0.02 0.38 -0.75 4.36 4.04 1zroA1 GLN 121 HB2 0.06 0.16 0.23 -0.04 2.15 2.56 1zroA1 GLN 121 HB3 0.05 -0.08 0.00 -0.04 2.02 1.95 1zroA1 GLN 121 HG2 0.02 -0.07 0.04 -0.04 2.40 2.35 1zroA1 GLN 121 HG3 0.04 0.16 0.06 -0.04 2.39 2.61 1zroA1 GLN 121 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 1zroA1 GLN 121 HE22 0.03 0.04 -0.06 -0.04 7.69 7.67 1zroA1 GLU 122 H 0.08 0.65 -0.12 -0.55 8.60 8.66 1zroA1 GLU 122 HA 0.05 -0.04 0.40 -0.75 4.29 3.95 1zroA1 GLU 122 HB2 0.07 0.17 0.19 -0.04 2.09 2.48 1zroA1 GLU 122 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1zroA1 GLU 122 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 1zroA1 GLU 122 HG3 0.05 0.04 0.08 -0.04 2.34 2.47 1zroA1 VAL 123 H 0.08 0.56 -0.18 -0.55 8.24 8.16 1zroA1 VAL 123 HA -0.03 0.08 0.46 -0.75 4.13 3.89 1zroA1 VAL 123 HB 0.02 0.13 0.08 -0.04 2.12 2.31 1zroA1 VAL 123 HG13 -0.23 -0.01 -0.40 -0.04 0.97 0.29 1zroA1 VAL 123 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 1zroA1 PHE 124 H 0.24 0.63 -0.10 -0.55 8.34 8.55 1zroA1 PHE 124 HA -0.07 -0.03 0.60 -0.75 4.62 4.36 1zroA1 PHE 124 HB2 -0.02 0.16 0.15 -0.04 3.15 3.40 1zroA1 PHE 124 HB3 0.04 -0.06 0.03 -0.04 3.06 3.03 1zroA1 PHE 124 HD2 -0.09 0.13 0.03 -0.04 7.28 7.32 1zroA1 PHE 124 HE2 -0.65 -0.01 -0.19 -0.04 7.38 6.49 1zroA1 PHE 124 HZ -0.68 -0.02 -0.02 -0.04 7.32 6.55 1zroA1 LYS 125 H 0.09 0.57 -0.10 -0.55 8.42 8.43 1zroA1 LYS 125 HA 0.06 0.18 0.52 -0.75 4.32 4.32 1zroA1 LYS 125 HB2 0.03 0.11 0.13 -0.04 1.87 2.10 1zroA1 LYS 125 HB3 0.02 -0.10 -0.06 -0.04 1.79 1.61 1zroA1 LYS 125 HG2 0.07 0.17 0.05 -0.04 1.46 1.70 1zroA1 LYS 125 HG3 0.04 -0.07 -0.03 -0.04 1.46 1.36 1zroA1 LYS 125 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 1zroA1 LYS 125 HD3 0.07 0.03 0.02 -0.04 1.68 1.76 1zroA1 LYS 125 HE2 0.03 0.11 0.04 -0.04 2.99 3.13 1zroA1 LYS 125 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 1zroA1 GLY 126 H -0.03 0.49 -0.16 -0.55 8.43 8.18 1zroA1 GLY 126 HA2 -0.07 -0.00 0.51 -0.51 4.01 3.94 1zroA1 GLY 126 HA3 -0.08 0.08 0.35 -0.51 4.01 3.85 1zroA1 ALA 127 H -0.22 0.29 -0.28 -0.55 8.40 7.64 1zroA1 ALA 127 HA -0.31 0.09 0.75 -0.75 4.34 4.11 1zroA1 ALA 127 HB3 -0.64 -0.02 0.13 -0.04 1.41 0.84 1zroA1 HIS 128 H -0.14 0.42 0.01 -0.55 8.41 8.15 1zroA1 HIS 128 HA -0.21 0.14 0.87 -0.75 4.63 4.68 1zroA1 HIS 128 HB2 -0.11 0.14 0.07 -0.04 3.26 3.31 1zroA1 HIS 128 HB3 -0.26 -0.10 0.10 -0.04 3.20 2.89 1zroA1 HIS 128 HD2 -0.15 0.06 0.09 -0.04 6.97 6.93 1zroA1 HIS 128 HE1 -0.58 -0.03 -0.02 -0.04 7.75 7.09 1zroA1 GLY 129 H -0.03 0.48 0.06 -0.55 8.43 8.39 1zroA1 GLY 129 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1zroA1 GLY 129 HA3 0.00 0.05 0.51 -0.51 4.01 4.07 1zroA1 GLU 130 H 0.01 0.13 0.10 -0.55 8.60 8.29 1zroA1 GLU 130 HA 0.02 0.13 0.60 -0.75 4.29 4.28 1zroA1 GLU 130 HB2 0.01 -0.02 0.23 -0.04 2.09 2.27 1zroA1 GLU 130 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 1zroA1 GLU 130 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 1zroA1 GLU 130 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 1zroA1 ILE 131 H 0.03 0.40 0.04 -0.55 8.25 8.16 1zroA1 ILE 131 HA 0.00 0.15 0.79 -0.75 4.18 4.37 1zroA1 ILE 131 HB 0.01 -0.18 0.14 -0.04 1.89 1.82 1zroA1 ILE 131 HG12 0.08 0.20 -0.13 -0.04 1.49 1.59 1zroA1 ILE 131 HG13 0.04 -0.01 -0.21 -0.04 1.21 1.00 1zroA1 ILE 131 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 1zroA1 ILE 131 HD13 0.22 0.01 -0.10 -0.04 0.88 0.98 1zroA1 SER 132 H -0.11 0.10 0.16 -0.55 8.46 8.07 1zroA1 SER 132 HA -0.08 0.15 0.36 -0.75 4.49 4.17 1zroA1 SER 132 HB2 -0.27 0.00 0.15 -0.04 3.95 3.79 1zroA1 SER 132 HB3 -0.19 0.12 0.16 -0.04 3.93 3.98 1zroA1 GLU 133 H -0.05 0.19 0.21 -0.55 8.60 8.41 1zroA1 GLU 133 HA -0.02 0.14 0.44 -0.75 4.29 4.09 1zroA1 GLU 133 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 1zroA1 GLU 133 HB3 0.00 0.07 0.08 -0.04 1.99 2.11 1zroA1 GLU 133 HG2 0.00 0.06 0.07 -0.04 2.34 2.42 1zroA1 GLU 133 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 1zroA1 HIS 134 H -0.14 0.04 -0.20 -0.55 8.41 7.56 1zroA1 HIS 134 HA -0.03 0.17 0.52 -0.75 4.63 4.54 1zroA1 HIS 134 HB2 -0.03 0.06 0.05 -0.04 3.26 3.29 1zroA1 HIS 134 HB3 -0.02 0.04 0.07 -0.04 3.20 3.24 1zroA1 HIS 134 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 1zroA1 HIS 134 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 1zroA1 LYS 135 H -0.44 0.11 -0.24 -0.55 8.42 7.29 1zroA1 LYS 135 HA -0.10 0.09 0.58 -0.75 4.32 4.14 1zroA1 LYS 135 HB2 -0.11 0.07 0.11 -0.04 1.87 1.90 1zroA1 LYS 135 HB3 0.01 0.06 0.02 -0.04 1.79 1.85 1zroA1 LYS 135 HG2 -0.03 0.05 0.03 -0.04 1.46 1.46 1zroA1 LYS 135 HG3 -0.39 -0.10 0.02 -0.04 1.46 0.94 1zroA1 LYS 135 HD2 -0.08 -0.14 0.09 -0.04 1.69 1.52 1zroA1 LYS 135 HD3 0.02 0.08 0.04 -0.04 1.68 1.77 1zroA1 LYS 135 HE2 0.06 0.04 0.02 -0.04 2.99 3.07 1zroA1 LYS 135 HE3 0.07 -0.04 0.03 -0.04 2.99 3.01 1zroA1 ILE 136 H -0.02 0.46 -0.12 -0.55 8.25 8.02 1zroA1 ILE 136 HA 0.23 0.05 0.44 -0.75 4.18 4.14 1zroA1 ILE 136 HB 0.00 0.06 0.11 -0.04 1.89 2.03 1zroA1 ILE 136 HG12 0.05 0.05 -0.11 -0.04 1.49 1.45 1zroA1 ILE 136 HG13 0.05 0.02 -0.07 -0.04 1.21 1.18 1zroA1 ILE 136 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1zroA1 ILE 136 HD13 0.17 0.02 -0.12 -0.04 0.88 0.91 1zroA1 LYS 137 H -0.02 0.44 -0.18 -0.55 8.42 8.11 1zroA1 LYS 137 HA -0.07 0.11 0.42 -0.75 4.32 4.03 1zroA1 LYS 137 HB2 -0.00 0.01 0.18 -0.04 1.87 2.02 1zroA1 LYS 137 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1zroA1 LYS 137 HG2 -0.04 0.01 0.09 -0.04 1.46 1.48 1zroA1 LYS 137 HG3 -0.01 0.07 0.08 -0.04 1.46 1.56 1zroA1 LYS 137 HD2 -0.02 -0.10 -0.00 -0.04 1.69 1.53 1zroA1 LYS 137 HD3 -0.03 0.10 0.01 -0.04 1.68 1.72 1zroA1 LYS 137 HE2 -0.02 0.09 0.09 -0.04 2.99 3.10 1zroA1 LYS 137 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.84 1zroA1 ASN 138 H -0.06 0.37 -0.29 -0.55 8.53 8.00 1zroA1 ASN 138 HA -0.04 0.01 0.56 -0.75 4.76 4.53 1zroA1 ASN 138 HB2 -0.21 0.12 0.21 -0.04 2.88 2.96 1zroA1 ASN 138 HB3 -0.24 -0.04 0.02 -0.04 2.79 2.49 1zroA1 ASN 138 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.92 1zroA1 ASN 138 HD22 -0.01 0.31 0.11 -0.04 7.74 8.10 1zroA1 PHE 139 H -0.07 0.47 -0.11 -0.55 8.34 8.08 1zroA1 PHE 139 HA 0.07 -0.00 0.56 -0.75 4.62 4.49 1zroA1 PHE 139 HB2 -0.07 0.15 0.20 -0.04 3.15 3.39 1zroA1 PHE 139 HB3 0.07 -0.06 0.04 -0.04 3.06 3.07 1zroA1 PHE 139 HD2 -0.14 -0.02 -0.03 -0.04 7.28 7.05 1zroA1 PHE 139 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 1zroA1 PHE 139 HZ 0.01 -0.02 0.00 -0.04 7.32 7.28 1zroA1 ARG 140 H 0.00 0.61 -0.10 -0.55 8.46 8.42 1zroA1 ARG 140 HA 0.18 -0.03 0.45 -0.75 4.34 4.19 1zroA1 ARG 140 HB2 -0.10 0.16 0.21 -0.04 1.90 2.12 1zroA1 ARG 140 HB3 -0.01 0.08 0.04 -0.04 1.80 1.87 1zroA1 ARG 140 HG2 -1.93 -0.12 0.02 -0.04 1.67 -0.41 1zroA1 ARG 140 HG3 -0.52 0.03 -0.09 -0.04 1.67 1.04 1zroA1 ARG 140 HD2 -0.12 0.13 0.02 -0.04 3.22 3.21 1zroA1 ARG 140 HD3 -0.38 -0.05 0.02 -0.04 3.22 2.77 1zroA1 LYS 141 H 0.09 0.57 -0.13 -0.55 8.42 8.39 1zroA1 LYS 141 HA 0.17 -0.00 0.52 -0.75 4.32 4.25 1zroA1 LYS 141 HB2 0.04 0.10 0.16 -0.04 1.87 2.14 1zroA1 LYS 141 HB3 0.06 0.13 0.20 -0.04 1.79 2.14 1zroA1 LYS 141 HG2 0.07 -0.03 -0.14 -0.04 1.46 1.32 1zroA1 LYS 141 HG3 0.09 -0.05 0.04 -0.04 1.46 1.50 1zroA1 LYS 141 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1zroA1 LYS 141 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 1zroA1 LYS 141 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1zroA1 LYS 141 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 1zroA1 LYS 142 H 0.17 0.51 -0.11 -0.55 8.42 8.43 1zroA1 LYS 142 HA 0.11 -0.01 0.38 -0.75 4.32 4.05 1zroA1 LYS 142 HB2 0.27 0.16 0.20 -0.04 1.87 2.46 1zroA1 LYS 142 HB3 0.20 -0.05 0.00 -0.04 1.79 1.90 1zroA1 LYS 142 HG2 0.07 -0.06 0.05 -0.04 1.46 1.48 1zroA1 LYS 142 HG3 0.06 0.14 0.12 -0.04 1.46 1.74 1zroA1 LYS 142 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 1zroA1 LYS 142 HD3 0.16 -0.02 0.02 -0.04 1.68 1.80 1zroA1 LYS 142 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1zroA1 LYS 142 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1zroA1 TRP 143 H 0.54 0.55 -0.19 -0.55 7.97 8.33 1zroA1 TRP 143 HA 0.22 -0.01 0.43 -0.75 4.62 4.51 1zroA1 TRP 143 HB2 0.43 0.01 0.10 -0.04 3.23 3.73 1zroA1 TRP 143 HB3 0.46 0.14 0.19 -0.04 3.23 3.98 1zroA1 TRP 143 HD1 0.18 -0.03 -0.01 -0.04 7.22 7.31 1zroA1 TRP 143 HE1 0.03 0.02 -0.12 -0.04 10.20 10.09 1zroA1 TRP 143 HE3 0.32 0.17 0.02 -0.04 7.59 8.07 1zroA1 TRP 143 HZ2 0.09 -0.08 -0.07 -0.04 7.44 7.34 1zroA1 TRP 143 HZ3 0.17 0.10 0.05 -0.04 7.13 7.41 1zroA1 TRP 143 HH2 0.35 -0.01 -0.11 -0.04 7.19 7.39 1zroA1 TRP 144 H 0.41 0.70 -0.12 -0.55 7.97 8.42 1zroA1 TRP 144 HA -1.11 -0.02 0.47 -0.75 4.62 3.21 1zroA1 TRP 144 HB2 -0.31 -0.01 0.05 -0.04 3.23 2.92 1zroA1 TRP 144 HB3 -0.14 0.17 0.19 -0.04 3.23 3.41 1zroA1 TRP 144 HD1 -0.18 0.04 -0.04 -0.04 7.22 7.00 1zroA1 TRP 144 HE1 -0.26 -0.01 -0.05 -0.04 10.20 9.83 1zroA1 TRP 144 HE3 -1.34 0.03 0.00 -0.04 7.59 6.24 1zroA1 TRP 144 HZ2 -0.80 0.05 -0.03 -0.04 7.44 6.61 1zroA1 TRP 144 HZ3 -0.47 0.01 -0.11 -0.04 7.13 6.52 1zroA1 TRP 144 HH2 -0.74 0.08 -0.01 -0.04 7.19 6.48 1zroA1 ASN 145 H -0.05 0.69 -0.07 -0.55 8.53 8.56 1zroA1 ASN 145 HA -0.62 -0.04 0.46 -0.75 4.76 3.80 1zroA1 ASN 145 HB2 -0.04 0.12 0.13 -0.04 2.88 3.05 1zroA1 ASN 145 HB3 -0.11 -0.05 0.04 -0.04 2.79 2.63 1zroA1 ASN 145 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 1zroA1 ASN 145 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 1zroA1 GLU 146 H -0.13 0.40 -0.41 -0.55 8.60 7.91 1zroA1 GLU 146 HA -0.08 0.04 0.58 -0.75 4.29 4.08 1zroA1 GLU 146 HB2 0.05 0.00 0.11 -0.04 2.09 2.21 1zroA1 GLU 146 HB3 0.07 0.18 0.17 -0.04 1.99 2.37 1zroA1 GLU 146 HG2 0.03 -0.05 0.10 -0.04 2.34 2.38 1zroA1 GLU 146 HG3 0.09 -0.04 0.02 -0.04 2.34 2.37 1zroA1 PHE 147 H -0.54 0.43 -0.14 -0.55 8.34 7.53 1zroA1 PHE 147 HA -0.20 0.19 1.07 -0.75 4.62 4.93 1zroA1 PHE 147 HB2 -0.18 -0.07 0.14 -0.04 3.15 3.00 1zroA1 PHE 147 HB3 -0.24 0.02 -0.07 -0.04 3.06 2.73 1zroA1 PHE 147 HD2 -0.49 0.03 -0.02 -0.04 7.28 6.77 1zroA1 PHE 147 HE2 -1.39 -0.02 -0.11 -0.04 7.38 5.82 1zroA1 PHE 147 HZ -1.16 -0.01 -0.03 -0.04 7.32 6.08 1zroA1 ARG 148 H -0.91 0.39 -0.01 -0.55 8.46 7.38 1zroA1 ARG 148 HA -1.02 0.03 0.32 -0.75 4.34 2.91 1zroA1 ARG 148 HB2 -0.89 -0.02 0.04 -0.04 1.90 0.99 1zroA1 ARG 148 HB3 -2.53 0.17 0.08 -0.04 1.80 -0.52 1zroA1 ARG 148 HG2 -0.50 0.02 0.10 -0.04 1.67 1.24 1zroA1 ARG 148 HG3 -0.24 -0.01 -0.13 -0.04 1.67 1.24 1zroA1 ARG 148 HD2 -0.78 -0.00 -0.00 -0.04 3.22 2.39 1zroA1 ARG 148 HD3 -0.26 0.01 0.03 -0.04 3.22 2.96 1zroA1 GLU 149 H -0.21 0.20 -0.18 -0.55 8.60 7.87 1zroA1 GLU 149 HA 0.04 0.07 0.40 -0.75 4.29 4.04 1zroA1 GLU 149 HB2 -0.05 0.03 0.07 -0.04 2.09 2.09 1zroA1 GLU 149 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1zroA1 GLU 149 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 1zroA1 GLU 149 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.23 1zroA1 LYS 150 H -0.01 0.14 -0.24 -0.55 8.42 7.75 1zroA1 LYS 150 HA 0.04 0.03 0.37 -0.75 4.32 4.01 1zroA1 LYS 150 HB2 0.03 -0.01 0.11 -0.04 1.87 1.97 1zroA1 LYS 150 HB3 0.09 0.17 0.13 -0.04 1.79 2.14 1zroA1 LYS 150 HG2 0.05 -0.01 -0.16 -0.04 1.46 1.30 1zroA1 LYS 150 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1zroA1 LYS 150 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1zroA1 LYS 150 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1zroA1 LYS 150 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1zroA1 LYS 150 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1zroA1 LEU 151 H 0.12 0.48 -0.19 -0.55 8.37 8.24 1zroA1 LEU 151 HA 0.17 0.02 0.43 -0.75 4.35 4.22 1zroA1 LEU 151 HB2 0.35 0.02 0.04 -0.04 1.64 2.02 1zroA1 LEU 151 HB3 0.33 0.07 0.11 -0.04 1.64 2.10 1zroA1 LEU 151 HG 0.21 -0.03 0.01 -0.04 1.64 1.79 1zroA1 LEU 151 HD13 0.32 -0.00 -0.17 -0.04 0.93 1.03 1zroA1 LEU 151 HD23 0.50 0.00 -0.19 -0.04 0.89 1.16 1zroA1 TRP 152 H 0.42 0.66 0.03 -0.55 7.97 8.54 1zroA1 TRP 152 HA 0.02 -0.01 0.52 -0.75 4.62 4.39 1zroA1 TRP 152 HB2 -0.61 0.01 0.14 -0.04 3.23 2.73 1zroA1 TRP 152 HB3 -0.17 0.11 0.19 -0.04 3.23 3.32 1zroA1 TRP 152 HD1 -0.15 0.00 -0.05 -0.04 7.22 6.99 1zroA1 TRP 152 HE1 -0.11 0.26 -0.37 -0.04 10.20 9.94 1zroA1 TRP 152 HE3 -0.30 -0.01 0.04 -0.04 7.59 7.27 1zroA1 TRP 152 HZ2 -0.08 -0.13 -0.21 -0.04 7.44 6.98 1zroA1 TRP 152 HZ3 -0.00 0.05 -0.31 -0.04 7.13 6.83 1zroA1 TRP 152 HH2 -0.07 -0.02 -0.09 -0.04 7.19 6.97 1zroA1 GLU 153 H 0.11 0.64 -0.11 -0.55 8.60 8.69 1zroA1 GLU 153 HA -0.22 0.02 0.43 -0.75 4.29 3.75 1zroA1 GLU 153 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 1zroA1 GLU 153 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.87 1zroA1 GLU 153 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1zroA1 GLU 153 HG3 0.07 0.13 0.05 -0.04 2.34 2.55 1zroA1 ALA 154 H 0.03 0.43 -0.26 -0.55 8.40 8.06 1zroA1 ALA 154 HA -0.02 0.00 0.42 -0.75 4.34 3.99 1zroA1 ALA 154 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 1zroA1 MET 155 H -0.02 0.45 -0.18 -0.55 8.47 8.17 1zroA1 MET 155 HA 0.06 0.04 0.50 -0.75 4.52 4.37 1zroA1 MET 155 HB2 -0.13 0.12 0.14 -0.04 2.15 2.24 1zroA1 MET 155 HB3 0.03 -0.08 0.06 -0.04 2.03 2.00 1zroA1 MET 155 HG2 0.19 0.08 -0.05 -0.04 2.63 2.82 1zroA1 MET 155 HG3 0.20 0.16 0.01 -0.04 2.56 2.89 1zroA1 MET 155 HE3 0.36 -0.03 -0.01 -0.04 2.10 2.39 1zroA1 LEU 156 H -0.29 0.40 -0.23 -0.55 8.37 7.70 1zroA1 LEU 156 HA -0.01 0.05 0.54 -0.75 4.35 4.17 1zroA1 LEU 156 HB2 -0.29 0.11 0.06 -0.04 1.64 1.48 1zroA1 LEU 156 HB3 -0.18 -0.00 0.06 -0.04 1.64 1.48 1zroA1 LEU 156 HG -1.17 0.11 -0.01 -0.04 1.64 0.53 1zroA1 LEU 156 HD13 -0.69 -0.02 -0.09 -0.04 0.93 0.08 1zroA1 LEU 156 HD23 -0.45 -0.02 -0.11 -0.04 0.89 0.27 1zroA1 SER 157 H -0.06 0.26 -0.48 -0.55 8.46 7.63 1zroA1 SER 157 HA -0.06 0.08 -0.02 -0.75 4.49 3.74 1zroA1 SER 157 HB2 -0.05 0.12 0.11 -0.04 3.95 4.09 1zroA1 SER 157 HB3 -0.05 -0.06 -0.04 -0.04 3.93 3.74 1zroA1 GLU 158 H -0.17 0.18 -0.21 -0.55 8.60 7.85 1zroA1 GLU 158 HA -0.15 0.07 0.63 -0.75 4.29 4.09 1zroA1 GLU 158 HB2 -0.22 -0.00 0.09 -0.04 2.09 1.91 1zroA1 GLU 158 HB3 -0.95 0.03 -0.01 -0.04 1.99 1.02 1zroA1 GLU 158 HG2 -0.19 -0.00 -0.02 -0.04 2.34 2.08 1zroA1 GLU 158 HG3 -0.12 -0.02 0.06 -0.04 2.34 2.22 1zroA1 HIS 159 H -0.17 0.30 -0.35 -0.55 8.41 7.65 1zroA1 HIS 159 HA 0.06 0.06 0.49 -0.75 4.63 4.49 1zroA1 HIS 159 HB2 0.15 0.04 0.11 -0.04 3.26 3.52 1zroA1 HIS 159 HB3 0.29 0.00 -0.06 -0.04 3.20 3.39 1zroA1 HIS 159 HD2 0.12 0.16 0.07 -0.04 6.97 7.27 1zroA1 HIS 159 HE1 0.08 -0.01 -0.11 -0.04 7.75 7.67 1zroA1 LYS 160 H -0.01 0.22 0.07 -0.55 8.42 8.14 1zroA1 LYS 160 HA -0.02 0.17 0.63 -0.75 4.32 4.34 1zroA1 LYS 160 HB2 -0.04 -0.02 0.17 -0.04 1.87 1.94 1zroA1 LYS 160 HB3 -0.03 -0.03 0.17 -0.04 1.79 1.85 1zroA1 LYS 160 HG2 -0.03 0.07 -0.18 -0.04 1.46 1.28 1zroA1 LYS 160 HG3 -0.03 0.11 -0.11 -0.04 1.46 1.39 1zroA1 LYS 160 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 1zroA1 LYS 160 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 1zroA1 LYS 160 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1zroA1 LYS 160 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1zroA1 ASN 161 H -0.04 0.32 -0.67 -0.55 8.53 7.59 1zroA1 ASN 161 HA -0.09 0.09 0.46 -0.75 4.76 4.46 1zroA1 ASN 161 HB2 -0.26 -0.02 0.10 -0.04 2.88 2.65 1zroA1 ASN 161 HB3 -0.16 0.14 0.05 -0.04 2.79 2.78 1zroA1 ASN 161 HD21 -2.13 -0.01 -0.04 -0.04 7.03 4.82 1zroA1 ASN 161 HD22 -1.24 0.01 0.11 -0.04 7.74 6.57 1zroA1 ASN 162 H -0.02 0.20 0.10 -0.55 8.53 8.26 1zroA1 ASN 162 HA 0.06 0.15 0.83 -0.75 4.76 5.05 1zroA1 ASN 162 HB2 0.03 0.04 -0.00 -0.04 2.88 2.91 1zroA1 ASN 162 HB3 0.07 0.02 -0.09 -0.04 2.79 2.75 1zroA1 ASN 162 HD21 0.18 -0.02 -0.03 -0.04 7.03 7.11 1zroA1 ASN 162 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1zroA1 ILE 163 H 0.09 0.07 -0.22 -0.55 8.25 7.63 1zroA1 ILE 163 HA 0.04 0.07 0.14 -0.75 4.18 3.67 1zroA1 ILE 163 HB 0.07 0.24 0.33 -0.04 1.89 2.49 1zroA1 ILE 163 HG12 0.08 -0.08 0.03 -0.04 1.49 1.48 1zroA1 ILE 163 HG13 0.08 0.01 -0.00 -0.04 1.21 1.26 1zroA1 ILE 163 HG23 0.05 -0.03 0.07 -0.04 0.93 0.98 1zroA1 ILE 163 HD13 0.13 0.01 -0.01 -0.04 0.88 0.96 1zroA1 CYS 166 HA 0.18 -0.08 0.30 -0.75 4.58 4.22 1zroA1 CYS 166 HB2 0.11 -0.12 0.00 -0.04 2.97 2.92 1zroA1 CYS 166 HB3 0.09 0.09 -0.13 -0.04 2.97 2.98 1zroA1 LYS 167 H 0.33 0.12 0.00 -0.55 8.42 8.31 1zroA1 LYS 167 HA 0.15 0.04 0.27 -0.75 4.32 4.03 1zroA1 LYS 167 HB2 0.07 0.27 0.38 -0.04 1.87 2.55 1zroA1 LYS 167 HB3 0.09 -0.08 -0.23 -0.04 1.79 1.54 1zroA1 LYS 167 HG2 0.09 -0.07 -0.34 -0.04 1.46 1.10 1zroA1 LYS 167 HG3 0.09 -0.04 -0.03 -0.04 1.46 1.44 1zroA1 LYS 167 HD2 0.03 0.06 0.00 -0.04 1.69 1.74 1zroA1 LYS 167 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1zroA1 LYS 167 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 1zroA1 LYS 167 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.88 1zroA1 ASN 168 H 0.14 0.13 0.00 -0.55 8.53 8.26 1zroA1 ASN 168 HA 0.07 0.06 0.59 -0.75 4.76 4.72 1zroA1 ASN 168 HB2 0.03 -0.04 0.07 -0.04 2.88 2.90 1zroA1 ASN 168 HB3 -0.01 0.08 -0.04 -0.04 2.79 2.78 1zroA1 ASN 168 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 1zroA1 ASN 168 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 1zroA1 ILE 169 H -0.08 0.10 0.16 -0.55 8.25 7.88 1zroA1 ILE 169 HA -1.84 0.08 0.35 -0.75 4.18 2.02 1zroA1 ILE 169 HB -0.29 0.01 0.12 -0.04 1.89 1.68 1zroA1 ILE 169 HG12 -0.47 0.16 -0.12 -0.04 1.49 1.02 1zroA1 ILE 169 HG13 -1.63 0.01 0.05 -0.04 1.21 -0.40 1zroA1 ILE 169 HG23 -0.16 -0.01 -0.03 -0.04 0.93 0.69 1zroA1 ILE 169 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.62 1zroA1 PRO 170 HA -0.19 -0.00 0.48 -0.51 4.44 4.22 1zroA1 PRO 170 HB2 0.05 -0.00 -0.00 -0.04 2.28 2.28 1zroA1 PRO 170 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1zroA1 PRO 170 HG2 -0.42 0.05 0.16 -0.04 2.03 1.79 1zroA1 PRO 170 HG3 -0.45 0.01 0.13 -0.04 2.03 1.68 1zroA1 PRO 170 HD2 -2.13 0.04 0.18 -0.04 3.68 1.73 1zroA1 PRO 170 HD3 -2.28 0.18 0.19 -0.04 3.65 1.70 1zroA1 GLN 171 H -0.03 0.06 0.14 -0.55 8.47 8.09 1zroA1 GLN 171 HA -0.01 0.09 0.58 -0.75 4.36 4.26 1zroA1 GLN 171 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 1zroA1 GLN 171 HB3 0.02 0.09 -0.01 -0.04 2.02 2.08 1zroA1 GLN 171 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.38 1zroA1 GLN 171 HG3 -0.03 0.06 0.01 -0.04 2.39 2.39 1zroA1 GLN 171 HE21 0.01 -0.01 0.00 -0.04 6.97 6.92 1zroA1 GLN 171 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1zroA1 GLU 172 H 0.04 0.08 0.12 -0.55 8.60 8.30 1zroA1 GLU 172 HA 0.07 0.05 0.37 -0.75 4.29 4.03 1zroA1 GLU 172 HB2 0.07 0.01 0.05 -0.04 2.09 2.18 1zroA1 GLU 172 HB3 0.07 0.01 0.12 -0.04 1.99 2.15 1zroA1 GLU 172 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1zroA1 GLU 172 HG3 0.03 -0.02 -0.22 -0.04 2.34 2.09 1zroA1 GLU 173 H 0.08 0.30 0.21 -0.55 8.60 8.64 1zroA1 GLU 173 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1zroA1 GLU 173 HB2 0.05 -0.12 0.11 -0.04 2.09 2.09 1zroA1 GLU 173 HB3 0.07 0.17 -0.10 -0.04 1.99 2.09 1zroA1 GLU 173 HG2 0.11 0.04 -0.08 -0.04 2.34 2.36 1zroA1 GLU 173 HG3 0.09 0.10 -0.21 -0.04 2.34 2.27 1zroA1 LEU 174 H -0.03 0.14 0.12 -0.55 8.37 8.05 1zroA1 LEU 174 HA -0.10 0.16 0.56 -0.75 4.35 4.22 1zroA1 LEU 174 HB2 -0.11 -0.03 0.15 -0.04 1.64 1.61 1zroA1 LEU 174 HB3 -0.17 -0.15 0.08 -0.04 1.64 1.35 1zroA1 LEU 174 HG -0.13 0.07 0.07 -0.04 1.64 1.60 1zroA1 LEU 174 HD13 -0.07 0.03 -0.00 -0.04 0.93 0.84 1zroA1 LEU 174 HD23 -0.19 0.03 -0.04 -0.04 0.89 0.66 1zroA1 GLN 175 H -0.48 0.24 0.19 -0.55 8.47 7.87 1zroA1 GLN 175 HA -0.64 0.14 0.46 -0.75 4.36 3.57 1zroA1 GLN 175 HB2 -1.56 0.08 0.12 -0.04 2.15 0.75 1zroA1 GLN 175 HB3 -0.85 0.05 0.10 -0.04 2.02 1.27 1zroA1 GLN 175 HG2 -2.31 -0.03 -0.04 -0.04 2.40 -0.01 1zroA1 GLN 175 HG3 -1.06 0.04 0.06 -0.04 2.39 1.38 1zroA1 GLN 175 HE21 -0.07 -0.04 0.06 -0.04 6.97 6.88 1zroA1 GLN 175 HE22 -0.06 0.05 0.04 -0.04 7.69 7.67 1zroA1 ILE 176 H -0.31 0.12 -0.10 -0.55 8.25 7.41 1zroA1 ILE 176 HA -0.11 0.11 0.45 -0.75 4.18 3.88 1zroA1 ILE 176 HB -0.16 0.06 0.06 -0.04 1.89 1.80 1zroA1 ILE 176 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.25 1zroA1 ILE 176 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.08 1zroA1 ILE 176 HG23 -0.12 0.02 -0.07 -0.04 0.93 0.72 1zroA1 ILE 176 HD13 0.02 0.01 0.11 -0.04 0.88 0.99 1zroA1 THR 177 H -0.07 0.06 -0.31 -0.55 8.28 7.42 1zroA1 THR 177 HA 0.05 0.08 0.49 -0.75 4.39 4.26 1zroA1 THR 177 HB 0.01 0.10 0.04 -0.04 4.32 4.42 1zroA1 THR 177 HG23 -0.16 0.02 -0.05 -0.04 1.22 0.99 1zroA1 GLN 178 H 0.02 0.48 -0.20 -0.55 8.47 8.22 1zroA1 GLN 178 HA 0.22 0.06 0.46 -0.75 4.36 4.34 1zroA1 GLN 178 HB2 0.15 0.06 0.05 -0.04 2.15 2.36 1zroA1 GLN 178 HB3 0.00 0.12 0.19 -0.04 2.02 2.28 1zroA1 GLN 178 HG2 0.50 -0.06 -0.31 -0.04 2.40 2.48 1zroA1 GLN 178 HG3 0.27 0.01 -0.02 -0.04 2.39 2.61 1zroA1 GLN 178 HE21 0.38 0.15 0.08 -0.04 6.97 7.55 1zroA1 GLN 178 HE22 0.38 -0.10 0.03 -0.04 7.69 7.96 1zroA1 TRP 179 H 0.26 0.55 -0.13 -0.55 7.97 8.09 1zroA1 TRP 179 HA 0.37 0.01 0.40 -0.75 4.62 4.65 1zroA1 TRP 179 HB2 0.17 0.07 0.15 -0.04 3.23 3.57 1zroA1 TRP 179 HB3 0.49 -0.02 0.03 -0.04 3.23 3.69 1zroA1 TRP 179 HD1 0.15 -0.06 -0.16 -0.04 7.22 7.12 1zroA1 TRP 179 HE1 0.03 0.03 0.00 -0.04 10.20 10.22 1zroA1 TRP 179 HE3 0.17 0.10 0.07 -0.04 7.59 7.88 1zroA1 TRP 179 HZ2 -0.04 0.01 0.03 -0.04 7.44 7.40 1zroA1 TRP 179 HZ3 0.04 0.06 -0.11 -0.04 7.13 7.08 1zroA1 TRP 179 HH2 -0.04 -0.06 -0.04 -0.04 7.19 7.00 1zroA1 ILE 180 H 0.29 0.56 -0.16 -0.55 8.25 8.39 1zroA1 ILE 180 HA 0.21 -0.00 0.50 -0.75 4.18 4.13 1zroA1 ILE 180 HB 0.13 0.14 0.20 -0.04 1.89 2.32 1zroA1 ILE 180 HG12 0.00 0.02 0.06 -0.04 1.49 1.53 1zroA1 ILE 180 HG13 -0.10 -0.02 -0.02 -0.04 1.21 1.03 1zroA1 ILE 180 HG23 0.20 -0.01 -0.18 -0.04 0.93 0.90 1zroA1 ILE 180 HD13 -0.23 -0.02 -0.13 -0.04 0.88 0.46 1zroA1 LYS 181 H 0.32 0.49 -0.18 -0.55 8.42 8.50 1zroA1 LYS 181 HA 0.31 -0.00 0.42 -0.75 4.32 4.30 1zroA1 LYS 181 HB2 0.28 0.17 0.15 -0.04 1.87 2.43 1zroA1 LYS 181 HB3 0.23 -0.04 -0.01 -0.04 1.79 1.93 1zroA1 LYS 181 HG2 0.22 -0.05 0.01 -0.04 1.46 1.59 1zroA1 LYS 181 HG3 0.39 0.11 0.07 -0.04 1.46 1.99 1zroA1 LYS 181 HD2 0.18 -0.02 -0.01 -0.04 1.69 1.80 1zroA1 LYS 181 HD3 0.21 0.01 -0.02 -0.04 1.68 1.83 1zroA1 LYS 181 HE2 0.29 0.05 -0.14 -0.04 2.99 3.15 1zroA1 LYS 181 HE3 0.22 0.00 0.00 -0.04 2.99 3.17 1zroA1 GLU 182 H 0.40 0.51 -0.13 -0.55 8.60 8.84 1zroA1 GLU 182 HA 0.29 0.02 0.40 -0.75 4.29 4.24 1zroA1 GLU 182 HB2 0.38 0.11 0.11 -0.04 2.09 2.65 1zroA1 GLU 182 HB3 0.62 0.06 0.14 -0.04 1.99 2.77 1zroA1 GLU 182 HG2 0.40 -0.04 -0.13 -0.04 2.34 2.52 1zroA1 GLU 182 HG3 0.22 -0.00 0.03 -0.04 2.34 2.55 1zroA1 TRP 183 H 0.55 0.68 -0.17 -0.55 7.97 8.48 1zroA1 TRP 183 HA 0.11 -0.03 0.38 -0.75 4.62 4.33 1zroA1 TRP 183 HB2 -1.23 0.02 0.09 -0.04 3.23 2.07 1zroA1 TRP 183 HB3 -0.17 0.12 0.16 -0.04 3.23 3.30 1zroA1 TRP 183 HD1 -2.54 -0.03 -0.07 -0.04 7.22 4.54 1zroA1 TRP 183 HE1 -0.43 0.01 -0.05 -0.04 10.20 9.68 1zroA1 TRP 183 HE3 0.09 0.11 -0.19 -0.04 7.59 7.56 1zroA1 TRP 183 HZ2 -0.48 0.07 0.04 -0.04 7.44 7.03 1zroA1 TRP 183 HZ3 -0.54 -0.02 -0.05 -0.04 7.13 6.48 1zroA1 TRP 183 HH2 -1.27 0.01 -0.05 -0.04 7.19 5.84 1zroA1 HIS 184 H 0.53 0.59 -0.14 -0.55 8.41 8.84 1zroA1 HIS 184 HA -0.03 -0.02 0.36 -0.75 4.63 4.19 1zroA1 HIS 184 HB2 0.36 0.08 0.12 -0.04 3.26 3.78 1zroA1 HIS 184 HB3 0.19 0.09 0.15 -0.04 3.20 3.60 1zroA1 HIS 184 HD2 0.06 -0.05 0.02 -0.04 6.97 6.95 1zroA1 HIS 184 HE1 0.02 -0.12 -0.26 -0.04 7.75 7.34 1zroA1 GLY 185 H 0.17 0.63 -0.08 -0.55 8.43 8.60 1zroA1 GLY 185 HA2 -0.08 -0.01 0.44 -0.51 4.01 3.85 1zroA1 GLY 185 HA3 0.05 0.10 0.31 -0.51 4.01 3.95 1zroA1 GLU 186 H 0.02 0.45 -0.21 -0.55 8.60 8.31 1zroA1 GLU 186 HA -0.02 0.03 0.48 -0.75 4.29 4.03 1zroA1 GLU 186 HB2 0.03 0.14 0.13 -0.04 2.09 2.35 1zroA1 GLU 186 HB3 0.08 -0.09 0.04 -0.04 1.99 1.98 1zroA1 GLU 186 HG2 0.10 -0.05 0.02 -0.04 2.34 2.36 1zroA1 GLU 186 HG3 0.16 0.18 0.09 -0.04 2.34 2.73 1zroA1 PHE 187 H -0.33 0.53 -0.15 -0.55 8.34 7.83 1zroA1 PHE 187 HA -0.28 0.01 0.46 -0.75 4.62 4.05 1zroA1 PHE 187 HB2 -1.93 0.02 0.07 -0.04 3.15 1.28 1zroA1 PHE 187 HB3 -0.89 0.11 0.19 -0.04 3.06 2.43 1zroA1 PHE 187 HD2 -0.27 0.03 -0.04 -0.04 7.28 6.96 1zroA1 PHE 187 HE2 -0.20 -0.00 -0.07 -0.04 7.38 7.06 1zroA1 PHE 187 HZ -0.00 0.00 -0.16 -0.04 7.32 7.12 1zroA1 LEU 188 H -0.25 0.60 -0.04 -0.55 8.37 8.13 1zroA1 LEU 188 HA -0.38 0.01 0.41 -0.75 4.35 3.63 1zroA1 LEU 188 HB2 -0.21 0.12 0.14 -0.04 1.64 1.65 1zroA1 LEU 188 HB3 -0.18 -0.05 0.01 -0.04 1.64 1.39 1zroA1 LEU 188 HG -0.50 0.20 0.10 -0.04 1.64 1.39 1zroA1 LEU 188 HD13 -0.29 -0.03 -0.05 -0.04 0.93 0.52 1zroA1 LEU 188 HD23 -0.11 0.03 0.03 -0.04 0.89 0.80 1zroA1 LEU 189 H -0.15 0.36 -0.25 -0.55 8.37 7.78 1zroA1 LEU 189 HA -0.12 0.06 0.52 -0.75 4.35 4.06 1zroA1 LEU 189 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 1zroA1 LEU 189 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 1zroA1 LEU 189 HG -0.08 0.11 0.09 -0.04 1.64 1.73 1zroA1 LEU 189 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1zroA1 LEU 189 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 1zroA1 GLU 190 H -0.14 0.55 -0.09 -0.55 8.60 8.38 1zroA1 GLU 190 HA -0.18 0.02 0.53 -0.75 4.29 3.90 1zroA1 GLU 190 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 1zroA1 GLU 190 HB3 0.08 0.08 0.17 -0.04 1.99 2.27 1zroA1 GLU 190 HG2 0.31 -0.01 -0.02 -0.04 2.34 2.58 1zroA1 GLU 190 HG3 -0.57 -0.06 -0.02 -0.04 2.34 1.65 1zroA1 ARG 191 H -0.32 0.63 -0.15 -0.55 8.46 8.07 1zroA1 ARG 191 HA -0.14 -0.02 0.32 -0.75 4.34 3.74 1zroA1 ARG 191 HB2 -0.64 0.23 0.16 -0.04 1.90 1.61 1zroA1 ARG 191 HB3 -0.25 0.04 0.02 -0.04 1.80 1.56 1zroA1 ARG 191 HG2 0.00 -0.03 -0.00 -0.04 1.67 1.60 1zroA1 ARG 191 HG3 -0.33 -0.03 -0.01 -0.04 1.67 1.26 1zroA1 ARG 191 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1zroA1 ARG 191 HD3 -0.44 -0.01 -0.06 -0.04 3.22 2.67 1zroA1 ASP 192 H -0.20 0.32 -0.34 -0.55 8.40 7.64 1zroA1 ASP 192 HA -0.11 0.03 0.28 -0.75 4.63 4.07 1zroA1 ASP 192 HB2 -0.13 0.11 0.03 -0.04 2.71 2.68 1zroA1 ASP 192 HB3 -0.10 -0.04 0.08 -0.04 2.70 2.60 1zroA1 ASN 193 H -0.25 0.36 -0.37 -0.55 8.53 7.73 1zroA1 ASN 193 HA -0.18 0.17 0.86 -0.75 4.76 4.86 1zroA1 ASN 193 HB2 -0.22 0.10 0.07 -0.04 2.88 2.79 1zroA1 ASN 193 HB3 -0.18 -0.06 0.08 -0.04 2.79 2.60 1zroA1 ASN 193 HD21 -0.10 -0.04 -0.00 -0.04 7.03 6.85 1zroA1 ASN 193 HD22 -0.13 0.01 0.02 -0.04 7.74 7.60 1zroA1 ARG 194 H -0.42 0.38 -0.01 -0.55 8.46 7.86 1zroA1 ARG 194 HA -0.47 0.05 0.39 -0.75 4.34 3.56 1zroA1 ARG 194 HB2 -0.84 0.11 0.15 -0.04 1.90 1.28 1zroA1 ARG 194 HB3 -0.63 -0.03 0.02 -0.04 1.80 1.12 1zroA1 ARG 194 HG2 -0.91 0.07 0.05 -0.04 1.67 0.84 1zroA1 ARG 194 HG3 -2.90 -0.04 -0.03 -0.04 1.67 -1.34 1zroA1 ARG 194 HD2 -0.65 -0.01 0.04 -0.04 3.22 2.56 1zroA1 ARG 194 HD3 -0.49 -0.02 0.08 -0.04 3.22 2.75 1zroA1 ALA 195 H -0.36 0.21 -0.22 -0.55 8.40 7.49 1zroA1 ALA 195 HA -0.94 0.09 0.48 -0.75 4.34 3.22 1zroA1 ALA 195 HB3 -0.16 0.02 0.01 -0.04 1.41 1.24 1zroA1 LYS 196 H -0.30 0.42 -0.60 -0.55 8.42 7.38 1zroA1 LYS 196 HA -0.20 0.02 0.15 -0.75 4.32 3.53 1zroA1 LYS 196 HB2 -0.17 -0.00 0.14 -0.04 1.87 1.79 1zroA1 LYS 196 HB3 -0.19 0.15 0.21 -0.04 1.79 1.92 1zroA1 LYS 196 HG2 -0.12 -0.05 -0.07 -0.04 1.46 1.18 1zroA1 LYS 196 HG3 -0.11 -0.01 0.02 -0.04 1.46 1.31 1zroA1 LYS 196 HD2 -0.12 0.02 0.00 -0.04 1.69 1.56 1zroA1 LYS 196 HD3 -0.12 -0.01 -0.23 -0.04 1.68 1.28 1zroA1 LYS 196 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1zroA1 LYS 196 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1zroA1 LEU 197 H -0.20 0.20 -0.02 -0.55 8.37 7.80 1zroA1 LEU 197 HA -0.11 0.04 0.44 -0.75 4.35 3.97 1zroA1 LEU 197 HB2 -0.10 -0.01 0.12 -0.04 1.64 1.61 1zroA1 LEU 197 HB3 -0.11 0.08 0.11 -0.04 1.64 1.69 1zroA1 LEU 197 HG -0.04 0.01 -0.14 -0.04 1.64 1.42 1zroA1 LEU 197 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 1zroA1 LEU 197 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1zroA1 PRO 198 HA -0.04 0.04 0.51 -0.51 4.44 4.44 1zroA1 PRO 198 HB2 -0.16 0.12 -0.01 -0.04 2.28 2.19 1zroA1 PRO 198 HB3 0.03 0.02 -0.04 -0.04 2.02 1.98 1zroA1 PRO 198 HG2 -0.36 0.06 0.02 -0.04 2.03 1.70 1zroA1 PRO 198 HG3 0.03 0.03 -0.16 -0.04 2.03 1.88 1zroA1 PRO 198 HD2 -0.30 0.07 -0.32 -0.04 3.68 3.09 1zroA1 PRO 198 HD3 -0.14 0.07 0.05 -0.04 3.65 3.59 1zroA1 LYS 199 H -0.28 0.55 -0.22 -0.55 8.42 7.92 1zroA1 LYS 199 HA -0.47 0.05 0.26 -0.75 4.32 3.41 1zroA1 LYS 199 HB2 -0.29 0.16 0.10 -0.04 1.87 1.80 1zroA1 LYS 199 HB3 -0.31 -0.06 -0.05 -0.04 1.79 1.33 1zroA1 LYS 199 HG2 -1.47 -0.01 0.00 -0.04 1.46 -0.05 1zroA1 LYS 199 HG3 -0.56 0.14 0.02 -0.04 1.46 1.02 1zroA1 LYS 199 HD2 -0.24 -0.01 -0.07 -0.04 1.69 1.33 1zroA1 LYS 199 HD3 -0.29 -0.03 -0.03 -0.04 1.68 1.29 1zroA1 LYS 199 HE2 -0.10 0.00 -0.04 -0.04 2.99 2.81 1zroA1 LYS 199 HE3 -0.15 -0.04 -0.10 -0.04 2.99 2.65 1zroA1 SER 200 H -0.14 0.38 -0.21 -0.55 8.46 7.94 1zroA1 SER 200 HA -0.08 0.03 0.55 -0.75 4.49 4.23 1zroA1 SER 200 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.86 1zroA1 SER 200 HB3 -0.08 -0.03 0.12 -0.04 3.93 3.91 1zroA1 LYS 201 H -0.06 0.42 -0.06 -0.55 8.42 8.16 1zroA1 LYS 201 HA -0.02 0.07 0.42 -0.75 4.32 4.03 1zroA1 LYS 201 HB2 -0.01 0.08 0.09 -0.04 1.87 1.99 1zroA1 LYS 201 HB3 0.00 -0.06 0.00 -0.04 1.79 1.69 1zroA1 LYS 201 HG2 -0.02 -0.09 -0.06 -0.04 1.46 1.24 1zroA1 LYS 201 HG3 -0.03 0.19 0.12 -0.04 1.46 1.69 1zroA1 LYS 201 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.70 1zroA1 LYS 201 HD3 0.00 0.04 0.08 -0.04 1.68 1.76 1zroA1 LYS 201 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1zroA1 LYS 201 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1zroA1 CYS 202 H -0.05 0.47 -0.12 -0.55 8.50 8.25 1zroA1 CYS 202 HA 0.03 0.06 0.79 -0.75 4.58 4.70 1zroA1 CYS 202 HB2 0.03 0.11 -0.07 -0.04 2.97 2.99 1zroA1 CYS 202 HB3 0.08 -0.03 0.08 -0.04 2.97 3.06 1zroA1 LYS 203 H -0.02 0.29 -0.28 -0.55 8.42 7.85 1zroA1 LYS 203 HA -0.00 0.16 0.34 -0.75 4.32 4.07 1zroA1 LYS 203 HB2 0.03 -0.05 -0.01 -0.04 1.87 1.79 1zroA1 LYS 203 HB3 0.02 -0.06 0.20 -0.04 1.79 1.90 1zroA1 LYS 203 HG2 -0.00 0.10 0.05 -0.04 1.46 1.56 1zroA1 LYS 203 HG3 0.01 0.07 -0.19 -0.04 1.46 1.30 1zroA1 LYS 203 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 1zroA1 LYS 203 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 1zroA1 LYS 203 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1zroA1 LYS 203 HE3 0.00 0.05 0.02 -0.04 2.99 3.03 1zroA1 ASN 204 H 0.05 0.01 0.23 -0.55 8.53 8.27 1zroA1 ASN 204 HA 0.19 0.27 0.78 -0.75 4.76 5.26 1zroA1 ASN 204 HB2 0.02 -0.13 0.10 -0.04 2.88 2.82 1zroA1 ASN 204 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 1zroA1 ASN 204 HD21 0.02 0.03 -0.00 -0.04 7.03 7.04 1zroA1 ASN 204 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 1zroA1 ASN 205 H 0.07 0.67 0.00 -0.55 8.53 8.72 1zroA1 ASN 205 HA 0.02 -0.23 0.39 -0.75 4.76 4.18 1zroA1 ASN 205 HB2 0.06 0.19 0.07 -0.04 2.88 3.16 1zroA1 ASN 205 HB3 -0.03 0.34 0.08 -0.04 2.79 3.13 1zroA1 ASN 205 HD21 -0.04 0.28 -0.07 -0.04 7.03 7.17 1zroA1 ASN 205 HD22 -0.07 0.40 -0.06 -0.04 7.74 7.98 1zroA1 ALA 206 H -0.02 -0.01 -0.28 -0.55 8.40 7.54 1zroA1 ALA 206 HA -0.10 0.26 0.85 -0.75 4.34 4.60 1zroA1 ALA 206 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1zroA1 LEU 207 H -0.05 -0.01 -0.07 -0.55 8.37 7.69 1zroA1 LEU 207 HA -0.19 0.27 0.83 -0.75 4.35 4.50 1zroA1 LEU 207 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 1zroA1 LEU 207 HB3 0.03 0.07 0.16 -0.04 1.64 1.85 1zroA1 LEU 207 HG -0.03 -0.13 -0.27 -0.04 1.64 1.17 1zroA1 LEU 207 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1zroA1 LEU 207 HD23 -0.02 0.05 -0.04 -0.04 0.89 0.84 1zroA1 TYR 208 H -0.27 0.23 -0.34 -0.55 8.29 7.37 1zroA1 TYR 208 HA 0.03 -0.02 0.25 -0.75 4.56 4.06 1zroA1 TYR 208 HB2 0.07 0.24 -0.05 -0.04 3.06 3.28 1zroA1 TYR 208 HB3 0.10 -0.04 0.16 -0.04 2.98 3.16 1zroA1 TYR 208 HD2 0.08 -0.04 -0.09 -0.04 7.15 7.06 1zroA1 TYR 208 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.84 1zroA1 GLU 209 H 0.05 -0.03 -0.29 -0.55 8.60 7.79 1zroA1 GLU 209 HA 0.07 0.12 0.43 -0.75 4.29 4.16 1zroA1 GLU 209 HB2 0.04 0.02 0.19 -0.04 2.09 2.30 1zroA1 GLU 209 HB3 0.04 0.12 0.12 -0.04 1.99 2.23 1zroA1 GLU 209 HG2 0.03 0.10 -0.12 -0.04 2.34 2.31 1zroA1 GLU 209 HG3 0.04 0.04 -0.01 -0.04 2.34 2.38 1zroA1 ALA 210 H 0.04 0.07 -0.19 -0.55 8.40 7.78 1zroA1 ALA 210 HA 0.02 0.13 0.30 -0.75 4.34 4.04 1zroA1 ALA 210 HB3 -0.01 0.13 -0.30 -0.04 1.41 1.19 1zroA1 CYS 211 H 0.08 0.26 -0.68 -0.55 8.50 7.62 1zroA1 CYS 211 HA 0.03 0.10 0.69 -0.75 4.58 4.64 1zroA1 CYS 211 HB2 0.15 0.23 0.08 -0.04 2.97 3.38 1zroA1 CYS 211 HB3 0.15 0.03 0.11 -0.04 2.97 3.22 1zroA1 GLU 212 H 0.07 0.48 -0.11 -0.55 8.60 8.49 1zroA1 GLU 212 HA 0.09 0.22 0.95 -0.75 4.29 4.79 1zroA1 GLU 212 HB2 0.06 -0.04 0.13 -0.04 2.09 2.20 1zroA1 GLU 212 HB3 0.08 0.07 -0.01 -0.04 1.99 2.09 1zroA1 GLU 212 HG2 0.06 0.34 0.25 -0.04 2.34 2.95 1zroA1 GLU 212 HG3 0.06 -0.23 -0.05 -0.04 2.34 2.07 1zroA1 LYS 213 H 0.10 0.21 0.20 -0.55 8.42 8.37 1zroA1 LYS 213 HA 0.20 0.05 0.26 -0.75 4.32 4.08 1zroA1 LYS 213 HB2 0.13 0.09 0.17 -0.04 1.87 2.21 1zroA1 LYS 213 HB3 0.07 -0.01 0.13 -0.04 1.79 1.94 1zroA1 LYS 213 HG2 0.08 -0.00 -0.17 -0.04 1.46 1.33 1zroA1 LYS 213 HG3 0.17 0.01 0.06 -0.04 1.46 1.65 1zroA1 LYS 213 HD2 -0.03 0.04 0.03 -0.04 1.69 1.68 1zroA1 LYS 213 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1zroA1 LYS 213 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1zroA1 LYS 213 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1zroA1 GLU 214 H 0.06 0.09 -0.19 -0.55 8.60 8.01 1zroA1 GLU 214 HA 0.04 0.06 0.44 -0.75 4.29 4.08 1zroA1 GLU 214 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1zroA1 GLU 214 HB3 0.03 0.07 0.06 -0.04 1.99 2.12 1zroA1 GLU 214 HG2 0.02 0.05 -0.01 -0.04 2.34 2.35 1zroA1 GLU 214 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1zroA1 CYS 215 H 0.05 0.37 -0.07 -0.55 8.50 8.30 1zroA1 CYS 215 HA 0.03 0.10 0.67 -0.75 4.58 4.62 1zroA1 CYS 215 HB2 0.03 0.08 -0.13 -0.04 2.97 2.91 1zroA1 CYS 215 HB3 0.04 0.31 0.09 -0.04 2.97 3.37 1zroA1 ILE 216 H 0.05 0.39 -0.03 -0.55 8.25 8.11 1zroA1 ILE 216 HA 0.01 0.09 0.41 -0.75 4.18 3.93 1zroA1 ILE 216 HB 0.07 -0.03 -0.00 -0.04 1.89 1.89 1zroA1 ILE 216 HG12 -0.07 0.04 -0.03 -0.04 1.49 1.39 1zroA1 ILE 216 HG13 0.01 0.08 -0.29 -0.04 1.21 0.97 1zroA1 ILE 216 HG23 -0.38 -0.01 -0.16 -0.04 0.93 0.33 1zroA1 ILE 216 HD13 -0.04 -0.02 -0.25 -0.04 0.88 0.53 1zroA1 ASP 217 H 0.10 0.50 -0.16 -0.55 8.40 8.29 1zroA1 ASP 217 HA 0.12 0.00 0.40 -0.75 4.63 4.40 1zroA1 ASP 217 HB2 0.08 0.13 0.11 -0.04 2.71 2.99 1zroA1 ASP 217 HB3 0.08 -0.05 -0.00 -0.04 2.70 2.69 1zroA1 PRO 218 HA 0.06 0.03 0.58 -0.51 4.44 4.59 1zroA1 PRO 218 HB2 0.01 -0.01 -0.13 -0.04 2.28 2.11 1zroA1 PRO 218 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 1zroA1 PRO 218 HG2 0.03 0.12 0.11 -0.04 2.03 2.24 1zroA1 PRO 218 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1zroA1 PRO 218 HD2 0.05 -0.04 -0.40 -0.04 3.68 3.26 1zroA1 PRO 218 HD3 0.04 0.09 0.07 -0.04 3.65 3.80 1zroA1 CYS 219 H 0.09 0.51 -0.34 -0.55 8.50 8.21 1zroA1 CYS 219 HA 0.28 -0.01 0.43 -0.75 4.58 4.52 1zroA1 CYS 219 HB2 0.08 0.14 0.19 -0.04 2.97 3.33 1zroA1 CYS 219 HB3 0.14 -0.07 0.03 -0.04 2.97 3.02 1zroA1 MET 220 H 0.11 0.60 -0.10 -0.55 8.47 8.54 1zroA1 MET 220 HA 0.12 -0.01 0.45 -0.75 4.52 4.32 1zroA1 MET 220 HB2 0.10 0.08 0.10 -0.04 2.15 2.39 1zroA1 MET 220 HB3 0.07 -0.08 0.06 -0.04 2.03 2.05 1zroA1 MET 220 HG2 0.03 0.23 0.16 -0.04 2.63 3.01 1zroA1 MET 220 HG3 0.08 -0.03 0.07 -0.04 2.56 2.64 1zroA1 MET 220 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.04 1zroA1 LYS 221 H 0.14 0.39 -0.22 -0.55 8.42 8.17 1zroA1 LYS 221 HA 0.14 0.01 0.44 -0.75 4.32 4.15 1zroA1 LYS 221 HB2 0.11 0.18 0.20 -0.04 1.87 2.31 1zroA1 LYS 221 HB3 0.11 -0.04 0.04 -0.04 1.79 1.86 1zroA1 LYS 221 HG2 0.09 -0.05 0.04 -0.04 1.46 1.50 1zroA1 LYS 221 HG3 0.09 0.12 0.09 -0.04 1.46 1.72 1zroA1 LYS 221 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 1zroA1 LYS 221 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1zroA1 LYS 221 HE2 0.06 0.03 -0.03 -0.04 2.99 3.00 1zroA1 LYS 221 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1zroA1 TYR 222 H 0.30 0.53 -0.08 -0.55 8.29 8.49 1zroA1 TYR 222 HA 0.20 0.00 0.47 -0.75 4.56 4.48 1zroA1 TYR 222 HB2 0.11 0.10 0.14 -0.04 3.06 3.37 1zroA1 TYR 222 HB3 0.28 0.09 0.17 -0.04 2.98 3.48 1zroA1 TYR 222 HD2 0.23 -0.02 0.01 -0.04 7.15 7.32 1zroA1 TYR 222 HE2 0.23 0.00 -0.15 -0.04 6.85 6.89 1zroA1 ARG 223 H 0.25 0.75 -0.07 -0.55 8.46 8.84 1zroA1 ARG 223 HA -0.38 -0.03 0.44 -0.75 4.34 3.61 1zroA1 ARG 223 HB2 -0.10 0.11 0.14 -0.04 1.90 2.00 1zroA1 ARG 223 HB3 0.00 0.14 0.17 -0.04 1.80 2.07 1zroA1 ARG 223 HG2 -0.21 -0.08 -0.08 -0.04 1.67 1.25 1zroA1 ARG 223 HG3 -0.58 -0.02 0.01 -0.04 1.67 1.04 1zroA1 ARG 223 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1zroA1 ARG 223 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.17 1zroA1 ASP 224 H 0.11 0.66 -0.13 -0.55 8.40 8.49 1zroA1 ASP 224 HA 0.03 -0.03 0.45 -0.75 4.63 4.32 1zroA1 ASP 224 HB2 0.14 0.16 0.20 -0.04 2.71 3.16 1zroA1 ASP 224 HB3 0.10 -0.08 0.05 -0.04 2.70 2.73 1zroA1 TRP 225 H 0.36 0.55 -0.18 -0.55 7.97 8.16 1zroA1 TRP 225 HA 0.11 -0.01 0.47 -0.75 4.62 4.43 1zroA1 TRP 225 HB2 0.13 0.03 0.13 -0.04 3.23 3.48 1zroA1 TRP 225 HB3 0.19 0.17 0.20 -0.04 3.23 3.75 1zroA1 TRP 225 HD1 0.12 0.01 0.03 -0.04 7.22 7.34 1zroA1 TRP 225 HE1 0.10 -0.03 -0.03 -0.04 10.20 10.19 1zroA1 TRP 225 HE3 0.24 0.13 -0.09 -0.04 7.59 7.83 1zroA1 TRP 225 HZ2 -0.05 -0.02 -0.08 -0.04 7.44 7.26 1zroA1 TRP 225 HZ3 0.23 0.00 -0.03 -0.04 7.13 7.29 1zroA1 TRP 225 HH2 -0.14 -0.02 -0.03 -0.04 7.19 6.96 1zroA1 ILE 226 H 0.18 0.59 -0.08 -0.55 8.25 8.39 1zroA1 ILE 226 HA -0.46 -0.00 0.47 -0.75 4.18 3.43 1zroA1 ILE 226 HB -0.16 0.14 0.15 -0.04 1.89 1.97 1zroA1 ILE 226 HG12 0.15 -0.08 -0.02 -0.04 1.49 1.50 1zroA1 ILE 226 HG13 0.25 0.17 0.04 -0.04 1.21 1.63 1zroA1 ILE 226 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.62 1zroA1 ILE 226 HD13 -0.47 -0.01 -0.17 -0.04 0.88 0.18 1zroA1 ILE 227 H -0.08 0.59 -0.10 -0.55 8.25 8.11 1zroA1 ILE 227 HA -0.08 0.01 0.42 -0.75 4.18 3.78 1zroA1 ILE 227 HB -0.05 0.11 0.17 -0.04 1.89 2.08 1zroA1 ILE 227 HG12 -0.09 -0.05 0.02 -0.04 1.49 1.33 1zroA1 ILE 227 HG13 -0.12 0.13 0.08 -0.04 1.21 1.27 1zroA1 ILE 227 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1zroA1 ILE 227 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.71 1zroA1 ARG 228 H -0.04 0.67 -0.03 -0.55 8.46 8.50 1zroA1 ARG 228 HA 0.03 -0.02 0.50 -0.75 4.34 4.10 1zroA1 ARG 228 HB2 0.04 0.27 0.23 -0.04 1.90 2.39 1zroA1 ARG 228 HB3 -0.06 0.10 0.17 -0.04 1.80 1.97 1zroA1 ARG 228 HG2 0.12 -0.10 -0.00 -0.04 1.67 1.65 1zroA1 ARG 228 HG3 0.09 -0.00 0.08 -0.04 1.67 1.80 1zroA1 ARG 228 HD2 0.19 -0.01 -0.00 -0.04 3.22 3.36 1zroA1 ARG 228 HD3 0.20 -0.04 0.03 -0.04 3.22 3.37 1zroA1 SER 229 H -0.33 0.71 -0.16 -0.55 8.46 8.13 1zroA1 SER 229 HA 0.05 -0.05 0.41 -0.75 4.49 4.15 1zroA1 SER 229 HB2 -0.57 0.14 0.17 -0.04 3.95 3.65 1zroA1 SER 229 HB3 -0.22 -0.10 0.01 -0.04 3.93 3.57 1zroA1 LYS 230 H -0.11 0.62 -0.16 -0.55 8.42 8.22 1zroA1 LYS 230 HA 0.00 -0.03 0.50 -0.75 4.32 4.05 1zroA1 LYS 230 HB2 -0.03 0.16 0.19 -0.04 1.87 2.16 1zroA1 LYS 230 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.68 1zroA1 LYS 230 HG2 -0.02 -0.10 0.02 -0.04 1.46 1.32 1zroA1 LYS 230 HG3 -0.08 0.13 0.05 -0.04 1.46 1.52 1zroA1 LYS 230 HD2 -0.06 0.02 -0.09 -0.04 1.69 1.52 1zroA1 LYS 230 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.55 1zroA1 LYS 230 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.79 1zroA1 LYS 230 HE3 -0.04 0.04 -0.08 -0.04 2.99 2.87 1zroA1 PHE 231 H 0.10 0.52 -0.18 -0.55 8.34 8.23 1zroA1 PHE 231 HA -0.06 0.04 0.52 -0.75 4.62 4.36 1zroA1 PHE 231 HB2 -0.10 0.07 0.10 -0.04 3.15 3.18 1zroA1 PHE 231 HB3 -0.09 0.08 0.15 -0.04 3.06 3.16 1zroA1 PHE 231 HD2 -0.12 0.01 -0.07 -0.04 7.28 7.07 1zroA1 PHE 231 HE2 -0.26 -0.01 -0.08 -0.04 7.38 6.99 1zroA1 PHE 231 HZ -0.74 -0.02 -0.06 -0.04 7.32 6.46 1zroA1 GLU 232 H 0.01 0.69 0.01 -0.55 8.60 8.76 1zroA1 GLU 232 HA -0.27 -0.02 0.43 -0.75 4.29 3.68 1zroA1 GLU 232 HB2 -0.11 0.12 0.14 -0.04 2.09 2.19 1zroA1 GLU 232 HB3 -0.58 -0.07 -0.03 -0.04 1.99 1.26 1zroA1 GLU 232 HG2 0.11 -0.10 -0.06 -0.04 2.34 2.25 1zroA1 GLU 232 HG3 0.11 0.13 0.08 -0.04 2.34 2.62 1zroA1 TRP 233 H -0.27 0.57 -0.25 -0.55 7.97 7.47 1zroA1 TRP 233 HA -1.12 -0.02 0.34 -0.75 4.62 3.07 1zroA1 TRP 233 HB2 -0.89 0.04 0.08 -0.04 3.23 2.42 1zroA1 TRP 233 HB3 -0.38 0.14 0.12 -0.04 3.23 3.07 1zroA1 TRP 233 HD1 -0.16 0.09 -0.13 -0.04 7.22 6.98 1zroA1 TRP 233 HE1 -0.10 -0.04 -0.05 -0.04 10.20 9.96 1zroA1 TRP 233 HE3 -1.17 0.04 0.00 -0.04 7.59 6.43 1zroA1 TRP 233 HZ2 -0.11 -0.12 -0.01 -0.04 7.44 7.16 1zroA1 TRP 233 HZ3 -0.14 0.06 -0.02 -0.04 7.13 6.98 1zroA1 TRP 233 HH2 -0.15 0.04 -0.15 -0.04 7.19 6.89 1zroA1 HIS 234 H -0.15 0.59 -0.13 -0.55 8.41 8.17 1zroA1 HIS 234 HA -0.50 -0.03 0.49 -0.75 4.63 3.84 1zroA1 HIS 234 HB2 -0.15 0.04 0.15 -0.04 3.26 3.27 1zroA1 HIS 234 HB3 -0.33 0.09 0.20 -0.04 3.20 3.11 1zroA1 HIS 234 HD2 -0.14 -0.04 0.05 -0.04 6.97 6.80 1zroA1 HIS 234 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.60 1zroA1 THR 235 H -0.55 0.62 -0.22 -0.55 8.28 7.58 1zroA1 THR 235 HA -0.50 0.05 0.43 -0.75 4.39 3.61 1zroA1 THR 235 HB -0.41 0.03 0.13 -0.04 4.32 4.03 1zroA1 THR 235 HG23 -0.14 -0.04 -0.19 -0.04 1.22 0.81 1zroA1 LEU 236 H -0.54 0.70 0.05 -0.55 8.37 8.04 1zroA1 LEU 236 HA -0.23 0.01 0.44 -0.75 4.35 3.81 1zroA1 LEU 236 HB2 -0.69 0.07 0.15 -0.04 1.64 1.12 1zroA1 LEU 236 HB3 -0.32 -0.07 0.02 -0.04 1.64 1.23 1zroA1 LEU 236 HG -0.37 0.06 0.10 -0.04 1.64 1.39 1zroA1 LEU 236 HD13 -0.88 -0.02 -0.11 -0.04 0.93 -0.11 1zroA1 LEU 236 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 1zroA1 SER 237 H -1.00 0.71 -0.11 -0.55 8.46 7.51 1zroA1 SER 237 HA -0.62 -0.02 0.44 -0.75 4.49 3.53 1zroA1 SER 237 HB2 -0.71 -0.16 0.11 -0.04 3.95 3.14 1zroA1 SER 237 HB3 -2.22 -0.05 0.12 -0.04 3.93 1.74 1zroA1 LYS 238 H -0.55 0.50 -0.22 -0.55 8.42 7.59 1zroA1 LYS 238 HA -0.26 0.00 0.50 -0.75 4.32 3.82 1zroA1 LYS 238 HB2 -0.48 0.00 0.15 -0.04 1.87 1.50 1zroA1 LYS 238 HB3 -0.46 0.00 0.23 -0.04 1.79 1.52 1zroA1 LYS 238 HG2 -0.20 0.02 -0.21 -0.04 1.46 1.03 1zroA1 LYS 238 HG3 -0.18 -0.05 0.02 -0.04 1.46 1.21 1zroA1 LYS 238 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 1zroA1 LYS 238 HD3 -0.20 -0.02 0.02 -0.04 1.68 1.43 1zroA1 LYS 238 HE2 -0.40 0.06 0.01 -0.04 2.99 2.61 1zroA1 LYS 238 HE3 -0.14 0.00 0.00 -0.04 2.99 2.81 1zroA1 GLU 239 H -0.26 0.56 -0.03 -0.55 8.60 8.32 1zroA1 GLU 239 HA -0.13 0.05 0.55 -0.75 4.29 3.99 1zroA1 GLU 239 HB2 -0.13 0.12 0.19 -0.04 2.09 2.23 1zroA1 GLU 239 HB3 -0.12 0.08 0.18 -0.04 1.99 2.10 1zroA1 GLU 239 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.23 1zroA1 GLU 239 HG3 -0.11 -0.09 -0.07 -0.04 2.34 2.03 1zroA1 TYR 240 H -0.09 0.50 -0.16 -0.55 8.29 7.98 1zroA1 TYR 240 HA -0.17 -0.08 0.42 -0.75 4.56 3.98 1zroA1 TYR 240 HB2 -0.21 0.02 0.08 -0.04 3.06 2.91 1zroA1 TYR 240 HB3 -0.24 0.11 0.19 -0.04 2.98 3.00 1zroA1 TYR 240 HD2 -0.17 0.00 -0.21 -0.04 7.15 6.72 1zroA1 TYR 240 HE2 -0.33 -0.01 -0.19 -0.04 6.85 6.28 1zroA1 GLU 241 H -0.05 0.50 -0.04 -0.55 8.60 8.46 1zroA1 GLU 241 HA -0.07 0.10 0.50 -0.75 4.29 4.08 1zroA1 GLU 241 HB2 -0.11 0.08 0.25 -0.04 2.09 2.27 1zroA1 GLU 241 HB3 -0.08 0.01 -0.04 -0.04 1.99 1.83 1zroA1 GLU 241 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.25 1zroA1 GLU 241 HG3 -0.01 0.09 0.11 -0.04 2.34 2.50 1zroA1 THR 242 H -0.14 0.32 -0.36 -0.55 8.28 7.56 1zroA1 THR 242 HA -0.10 0.04 0.59 -0.75 4.39 4.16 1zroA1 THR 242 HB -0.12 0.11 0.27 -0.04 4.32 4.53 1zroA1 THR 242 HG23 -0.10 -0.03 -0.11 -0.04 1.22 0.94 1zroA1 GLN 243 H -0.19 0.46 0.07 -0.55 8.47 8.26 1zroA1 GLN 243 HA -0.15 0.04 0.19 -0.75 4.36 3.69 1zroA1 GLN 243 HB2 -0.24 -0.02 0.13 -0.04 2.15 1.99 1zroA1 GLN 243 HB3 -0.19 -0.11 0.03 -0.04 2.02 1.72 1zroA1 GLN 243 HG2 -0.13 0.01 0.03 -0.04 2.40 2.27 1zroA1 GLN 243 HG3 -0.14 0.18 0.11 -0.04 2.39 2.50 1zroA1 GLN 243 HE21 -0.16 -0.06 0.02 -0.04 6.97 6.73 1zroA1 GLN 243 HE22 -0.12 0.07 0.03 -0.04 7.69 7.62 1zroA1 LYS 244 H -0.38 0.48 -0.12 -0.55 8.42 7.84 1zroA1 LYS 244 HA -0.27 -0.13 0.36 -0.75 4.32 3.52 1zroA1 LYS 244 HB2 -0.59 0.18 0.09 -0.04 1.87 1.51 1zroA1 LYS 244 HB3 -0.28 0.17 -0.15 -0.04 1.79 1.49 1zroA1 LYS 244 HG2 -0.73 -0.12 0.01 -0.04 1.46 0.57 1zroA1 LYS 244 HG3 -1.04 -0.05 -0.03 -0.04 1.46 0.30 1zroA1 LYS 244 HD2 -0.20 -0.04 0.04 -0.04 1.69 1.45 1zroA1 LYS 244 HD3 -0.20 -0.09 0.00 -0.04 1.68 1.34 1zroA1 LYS 244 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.80 1zroA1 LYS 244 HE3 -0.10 0.31 -0.06 -0.04 2.99 3.09 1zroA1 VAL 245 H -0.13 -0.00 0.18 -0.55 8.24 7.73 1zroA1 VAL 245 HA -0.09 0.10 0.28 -0.75 4.13 3.67 1zroA1 VAL 245 HB -0.07 -0.03 0.18 -0.04 2.12 2.16 1zroA1 VAL 245 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1zroA1 VAL 245 HG23 -0.08 -0.00 0.10 -0.04 0.95 0.92 1zroA1 PRO 246 HA -0.04 0.05 0.72 -0.51 4.44 4.66 1zroA1 PRO 246 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1zroA1 PRO 246 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 1zroA1 PRO 246 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 1zroA1 PRO 246 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1zroA1 PRO 246 HD2 -0.08 -0.07 0.14 -0.04 3.68 3.63 1zroA1 PRO 246 HD3 -0.05 0.10 0.11 -0.04 3.65 3.77 1zroA1 LYS 247 H -0.04 0.09 0.15 -0.55 8.42 8.07 1zroA1 LYS 247 HA -0.07 0.20 0.25 -0.75 4.32 3.95 1zroA1 LYS 247 HB2 -0.04 0.05 0.18 -0.04 1.87 2.02 1zroA1 LYS 247 HB3 -0.02 -0.10 0.11 -0.04 1.79 1.75 1zroA1 LYS 247 HG2 -0.03 -0.05 -0.09 -0.04 1.46 1.25 1zroA1 LYS 247 HG3 -0.04 0.14 0.06 -0.04 1.46 1.58 1zroA1 LYS 247 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 1zroA1 LYS 247 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1zroA1 LYS 247 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1zroA1 LYS 247 HE3 -0.03 0.06 0.06 -0.04 2.99 3.03 1zroA1 GLU 248 H -0.04 0.30 0.20 -0.55 8.60 8.51 1zroA1 GLU 248 HA 0.05 0.08 0.82 -0.75 4.29 4.48 1zroA1 GLU 248 HB2 0.05 0.20 -0.23 -0.04 2.09 2.06 1zroA1 GLU 248 HB3 0.13 -0.04 -0.06 -0.04 1.99 1.99 1zroA1 GLU 248 HG2 0.22 0.12 -0.13 -0.04 2.34 2.51 1zroA1 GLU 248 HG3 0.11 -0.06 0.06 -0.04 2.34 2.41 1zroA1 ASN 249 H 0.08 0.15 0.14 -0.55 8.53 8.35 1zroA1 ASN 249 HA 0.06 0.16 0.72 -0.75 4.76 4.95 1zroA1 ASN 249 HB2 0.05 0.13 0.12 -0.04 2.88 3.14 1zroA1 ASN 249 HB3 0.07 -0.02 0.16 -0.04 2.79 2.95 1zroA1 ASN 249 HD21 0.08 0.00 0.08 -0.04 7.03 7.15 1zroA1 ASN 249 HD22 0.03 0.13 0.16 -0.04 7.74 8.02 1zroA1 ALA 250 H 0.02 0.22 0.20 -0.55 8.40 8.30 1zroA1 ALA 250 HA -0.34 0.14 0.38 -0.75 4.34 3.77 1zroA1 ALA 250 HB3 -0.24 0.05 0.15 -0.04 1.41 1.33 1zroA1 GLU 251 H 0.16 0.10 -0.02 -0.55 8.60 8.30 1zroA1 GLU 251 HA 0.15 0.14 0.53 -0.75 4.29 4.36 1zroA1 GLU 251 HB2 0.12 -0.01 0.10 -0.04 2.09 2.25 1zroA1 GLU 251 HB3 0.06 0.08 0.01 -0.04 1.99 2.11 1zroA1 GLU 251 HG2 0.09 0.02 0.17 -0.04 2.34 2.58 1zroA1 GLU 251 HG3 0.45 0.01 0.10 -0.04 2.34 2.86 1zroA1 ASN 252 H 0.08 0.06 -0.30 -0.55 8.53 7.82 1zroA1 ASN 252 HA 0.03 0.07 0.50 -0.75 4.76 4.61 1zroA1 ASN 252 HB2 0.08 0.12 0.10 -0.04 2.88 3.15 1zroA1 ASN 252 HB3 0.06 0.06 0.03 -0.04 2.79 2.90 1zroA1 ASN 252 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 1zroA1 ASN 252 HD22 0.05 0.05 0.04 -0.04 7.74 7.84 1zroA1 TYR 253 H 0.13 0.34 -0.27 -0.55 8.29 7.94 1zroA1 TYR 253 HA 0.02 0.07 0.46 -0.75 4.56 4.36 1zroA1 TYR 253 HB2 0.02 0.03 0.05 -0.04 3.06 3.11 1zroA1 TYR 253 HB3 -0.28 0.14 0.16 -0.04 2.98 2.96 1zroA1 TYR 253 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.01 1zroA1 TYR 253 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1zroA1 LEU 254 H -0.02 0.37 -0.10 -0.55 8.37 8.08 1zroA1 LEU 254 HA -0.33 0.06 0.49 -0.75 4.35 3.81 1zroA1 LEU 254 HB2 -0.14 0.15 0.21 -0.04 1.64 1.83 1zroA1 LEU 254 HB3 -0.32 -0.10 0.01 -0.04 1.64 1.20 1zroA1 LEU 254 HG -0.65 -0.02 0.02 -0.04 1.64 0.95 1zroA1 LEU 254 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.71 1zroA1 LEU 254 HD23 0.18 -0.03 -0.02 -0.04 0.89 0.98 1zroA1 ILE 255 H -0.06 0.40 -0.24 -0.55 8.25 7.80 1zroA1 ILE 255 HA -0.03 -0.09 0.48 -0.75 4.18 3.78 1zroA1 ILE 255 HB -0.01 0.07 0.19 -0.04 1.89 2.10 1zroA1 ILE 255 HG12 -0.00 0.06 -0.00 -0.04 1.49 1.51 1zroA1 ILE 255 HG13 -0.02 0.05 -0.04 -0.04 1.21 1.15 1zroA1 ILE 255 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1zroA1 ILE 255 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 1zroA1 LYS 256 H -0.06 0.52 -0.08 -0.55 8.42 8.24 1zroA1 LYS 256 HA -0.02 0.04 0.39 -0.75 4.32 3.97 1zroA1 LYS 256 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 1zroA1 LYS 256 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1zroA1 LYS 256 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1zroA1 LYS 256 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 1zroA1 LYS 256 HD2 0.09 0.00 -0.16 -0.04 1.69 1.57 1zroA1 LYS 256 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 1zroA1 LYS 256 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1zroA1 LYS 256 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1zroA1 ILE 257 H -0.21 0.19 -0.41 -0.55 8.25 7.27 1zroA1 ILE 257 HA -0.07 0.19 0.80 -0.75 4.18 4.35 1zroA1 ILE 257 HB -0.12 -0.06 0.11 -0.04 1.89 1.79 1zroA1 ILE 257 HG12 -1.02 -0.02 -0.03 -0.04 1.49 0.38 1zroA1 ILE 257 HG13 -0.36 0.08 0.07 -0.04 1.21 0.96 1zroA1 ILE 257 HG23 -0.25 0.01 -0.06 -0.04 0.93 0.58 1zroA1 ILE 257 HD13 -0.08 -0.04 -0.12 -0.04 0.88 0.60 1zroA1 SER 258 H -0.07 0.29 -0.18 -0.55 8.46 7.95 1zroA1 SER 258 HA 0.01 0.12 0.88 -0.75 4.49 4.74 1zroA1 SER 258 HB2 0.05 0.03 0.09 -0.04 3.95 4.07 1zroA1 SER 258 HB3 -0.00 0.19 0.16 -0.04 3.93 4.24 1zroA1 GLU 259 H 0.02 0.03 0.18 -0.55 8.60 8.28 1zroA1 GLU 259 HA 0.01 0.30 0.83 -0.75 4.29 4.67 1zroA1 GLU 259 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 1zroA1 GLU 259 HB3 0.01 0.02 0.03 -0.04 1.99 2.02 1zroA1 GLU 259 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.31 1zroA1 GLU 259 HG3 0.01 0.10 -0.05 -0.04 2.34 2.36 1zroA1 ASN 260 H 0.02 -0.02 0.12 -0.55 8.53 8.10 1zroA1 ASN 260 HA 0.01 0.22 0.61 -0.75 4.76 4.84 1zroA1 ASN 260 HB2 0.03 -0.05 0.11 -0.04 2.88 2.92 1zroA1 ASN 260 HB3 0.01 -0.09 0.06 -0.04 2.79 2.73 1zroA1 ASN 260 HD21 -0.00 0.07 0.02 -0.04 7.03 7.07 1zroA1 ASN 260 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.70 1zroA1 LYS 261 H 0.02 0.07 -0.18 -0.55 8.42 7.78 1zroA1 LYS 261 HA 0.01 0.04 0.27 -0.75 4.32 3.88 1zroA1 LYS 261 HB2 0.01 0.02 -0.10 -0.04 1.87 1.75 1zroA1 LYS 261 HB3 0.00 0.08 -0.02 -0.04 1.79 1.82 1zroA1 LYS 261 HG2 0.01 -0.07 -0.83 -0.04 1.46 0.53 1zroA1 LYS 261 HG3 0.01 0.11 -0.44 -0.04 1.46 1.10 1zroA1 LYS 261 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.50 1zroA1 LYS 261 HD3 0.00 0.11 -0.09 -0.04 1.68 1.66 1zroA1 LYS 261 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1zroA1 LYS 261 HE3 0.01 0.16 -0.02 -0.04 2.99 3.10 1zroA1 ASN 262 H 0.02 0.75 -0.12 -0.55 8.53 8.63 1zroA1 ASN 262 HA 0.02 0.15 0.77 -0.75 4.76 4.94 1zroA1 ASN 262 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 1zroA1 ASN 262 HB3 0.02 0.00 -0.00 -0.04 2.79 2.76 1zroA1 ASN 262 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1zroA1 ASN 262 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1zroA1 ASP 263 H 0.03 0.10 -0.19 -0.55 8.40 7.80 1zroA1 ASP 263 HA 0.05 0.14 0.37 -0.75 4.63 4.43 1zroA1 ASP 263 HB2 0.06 -0.12 -0.04 -0.04 2.71 2.57 1zroA1 ASP 263 HB3 0.01 0.06 -0.04 -0.04 2.70 2.70 1zroA1 ALA 264 H 0.06 0.03 -0.79 -0.55 8.40 7.16 1zroA1 ALA 264 HA 0.01 0.11 0.43 -0.75 4.34 4.13 1zroA1 ALA 264 HB3 -0.03 0.05 -0.22 -0.04 1.41 1.18 1zroA1 LYS 265 H 0.03 0.47 -0.52 -0.55 8.42 7.84 1zroA1 LYS 265 HA -0.02 0.05 0.57 -0.75 4.32 4.17 1zroA1 LYS 265 HB2 0.01 0.16 0.22 -0.04 1.87 2.23 1zroA1 LYS 265 HB3 0.01 -0.12 0.14 -0.04 1.79 1.77 1zroA1 LYS 265 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1zroA1 LYS 265 HG3 0.01 0.11 0.01 -0.04 1.46 1.55 1zroA1 LYS 265 HD2 0.01 0.08 0.04 -0.04 1.69 1.79 1zroA1 LYS 265 HD3 0.02 -0.01 0.13 -0.04 1.68 1.78 1zroA1 LYS 265 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1zroA1 LYS 265 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1zroA1 VAL 266 H -0.20 0.38 0.05 -0.55 8.24 7.92 1zroA1 VAL 266 HA -0.13 0.11 0.06 -0.75 4.13 3.41 1zroA1 VAL 266 HB -1.22 -0.05 0.09 -0.04 2.12 0.90 1zroA1 VAL 266 HG13 -1.29 0.01 -0.13 -0.04 0.97 -0.48 1zroA1 VAL 266 HG23 -0.54 0.06 -0.02 -0.04 0.95 0.42 1zroA1 SER 267 H -0.11 0.09 -0.09 -0.55 8.46 7.81 1zroA1 SER 267 HA -0.05 0.10 0.42 -0.75 4.49 4.19 1zroA1 SER 267 HB2 0.04 0.07 0.02 -0.04 3.95 4.05 1zroA1 SER 267 HB3 0.09 0.00 0.09 -0.04 3.93 4.07 1zroA1 LEU 268 H -0.01 0.21 -0.28 -0.55 8.37 7.74 1zroA1 LEU 268 HA 0.02 0.09 0.55 -0.75 4.35 4.25 1zroA1 LEU 268 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1zroA1 LEU 268 HB3 0.02 0.16 0.11 -0.04 1.64 1.88 1zroA1 LEU 268 HG 0.02 -0.01 -0.09 -0.04 1.64 1.53 1zroA1 LEU 268 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1zroA1 LEU 268 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1zroA1 LEU 269 H 0.02 0.47 -0.01 -0.55 8.37 8.30 1zroA1 LEU 269 HA 0.07 0.04 0.44 -0.75 4.35 4.15 1zroA1 LEU 269 HB2 0.17 0.06 0.05 -0.04 1.64 1.88 1zroA1 LEU 269 HB3 0.19 -0.01 -0.03 -0.04 1.64 1.75 1zroA1 LEU 269 HG 0.06 0.12 -0.07 -0.04 1.64 1.70 1zroA1 LEU 269 HD13 0.13 -0.04 -0.08 -0.04 0.93 0.90 1zroA1 LEU 269 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1zroA1 LEU 270 H 0.03 0.53 -0.26 -0.55 8.37 8.12 1zroA1 LEU 270 HA 0.15 0.04 0.45 -0.75 4.35 4.25 1zroA1 LEU 270 HB2 -0.02 0.08 0.12 -0.04 1.64 1.78 1zroA1 LEU 270 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 1zroA1 LEU 270 HG -0.13 0.06 -0.01 -0.04 1.64 1.52 1zroA1 LEU 270 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.62 1zroA1 LEU 270 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 1zroA1 ASN 271 H 0.03 0.40 -0.14 -0.55 8.53 8.27 1zroA1 ASN 271 HA 0.03 0.03 0.62 -0.75 4.76 4.69 1zroA1 ASN 271 HB2 0.03 0.09 0.18 -0.04 2.88 3.13 1zroA1 ASN 271 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1zroA1 ASN 271 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1zroA1 ASN 271 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1zroA1 ASN 272 H 0.06 0.53 -0.21 -0.55 8.53 8.36 1zroA1 ASN 272 HA 0.06 0.03 0.59 -0.75 4.76 4.69 1zroA1 ASN 272 HB2 0.08 0.16 0.16 -0.04 2.88 3.24 1zroA1 ASN 272 HB3 0.07 -0.04 -0.01 -0.04 2.79 2.77 1zroA1 ASN 272 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 1zroA1 ASN 272 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.68 1zroA1 CYS 273 H 0.13 0.49 -0.13 -0.55 8.50 8.44 1zroA1 CYS 273 HA 0.25 0.03 0.51 -0.75 4.58 4.60 1zroA1 CYS 273 HB2 0.15 0.20 0.15 -0.04 2.97 3.43 1zroA1 CYS 273 HB3 0.29 -0.05 0.01 -0.04 2.97 3.18 1zroA1 ASP 274 H 0.07 0.39 -0.28 -0.55 8.40 8.03 1zroA1 ASP 274 HA 0.03 0.00 0.39 -0.75 4.63 4.30 1zroA1 ASP 274 HB2 0.03 0.20 0.23 -0.04 2.71 3.13 1zroA1 ASP 274 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.63 1zroA1 ALA 275 H 0.07 0.48 -0.15 -0.55 8.40 8.25 1zroA1 ALA 275 HA 0.05 0.01 0.43 -0.75 4.34 4.07 1zroA1 ALA 275 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1zroA1 GLU 276 H 0.13 0.60 -0.11 -0.55 8.60 8.67 1zroA1 GLU 276 HA 0.11 0.01 0.43 -0.75 4.29 4.08 1zroA1 GLU 276 HB2 0.19 0.09 0.13 -0.04 2.09 2.45 1zroA1 GLU 276 HB3 0.35 0.06 0.07 -0.04 1.99 2.43 1zroA1 GLU 276 HG2 0.24 -0.03 -0.02 -0.04 2.34 2.48 1zroA1 GLU 276 HG3 0.44 -0.02 -0.01 -0.04 2.34 2.72 1zroA1 TYR 277 H 0.23 0.65 -0.25 -0.55 8.29 8.37 1zroA1 TYR 277 HA 0.25 -0.00 0.40 -0.75 4.56 4.45 1zroA1 TYR 277 HB2 -0.40 -0.00 0.04 -0.04 3.06 2.66 1zroA1 TYR 277 HB3 -0.07 0.14 0.17 -0.04 2.98 3.17 1zroA1 TYR 277 HD2 -0.15 0.02 -0.15 -0.04 7.15 6.82 1zroA1 TYR 277 HE2 0.03 0.10 -0.06 -0.04 6.85 6.88 1zroA1 SER 278 H 0.17 0.67 -0.04 -0.55 8.46 8.71 1zroA1 SER 278 HA -0.02 -0.07 0.33 -0.75 4.49 3.97 1zroA1 SER 278 HB2 0.03 0.11 0.16 -0.04 3.95 4.21 1zroA1 SER 278 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 1zroA1 LYS 279 H -0.06 0.59 -0.22 -0.55 8.42 8.18 1zroA1 LYS 279 HA -0.19 -0.02 0.32 -0.75 4.32 3.67 1zroA1 LYS 279 HB2 -0.19 0.08 0.12 -0.04 1.87 1.83 1zroA1 LYS 279 HB3 -0.52 0.13 0.12 -0.04 1.79 1.48 1zroA1 LYS 279 HG2 -0.86 0.03 -0.17 -0.04 1.46 0.42 1zroA1 LYS 279 HG3 -0.30 -0.05 0.02 -0.04 1.46 1.09 1zroA1 LYS 279 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.41 1zroA1 LYS 279 HD3 -0.48 0.00 -0.02 -0.04 1.68 1.14 1zroA1 LYS 279 HE2 -0.24 0.02 -0.03 -0.04 2.99 2.69 1zroA1 LYS 279 HE3 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1zroA1 TYR 280 H -0.07 0.40 -0.23 -0.55 8.29 7.84 1zroA1 TYR 280 HA -0.04 0.12 0.45 -0.75 4.56 4.33 1zroA1 TYR 280 HB2 -0.01 0.06 0.01 -0.04 3.06 3.08 1zroA1 TYR 280 HB3 -0.03 -0.06 -0.11 -0.04 2.98 2.74 1zroA1 TYR 280 HD2 0.02 0.10 -0.08 -0.04 7.15 7.15 1zroA1 TYR 280 HE2 -0.00 -0.03 0.00 -0.04 6.85 6.78 1zroA1 CYS 281 H -0.22 0.45 -0.09 -0.55 8.50 8.10 1zroA1 CYS 281 HA -0.10 0.13 0.60 -0.75 4.58 4.45 1zroA1 CYS 281 HB2 -1.42 0.23 0.00 -0.04 2.97 1.74 1zroA1 CYS 281 HB3 -0.55 -0.10 0.02 -0.04 2.97 2.30 1zroA1 ASP 282 H -0.15 0.49 -0.00 -0.55 8.40 8.20 1zroA1 ASP 282 HA -0.02 0.04 0.67 -0.75 4.63 4.56 1zroA1 ASP 282 HB2 -0.05 0.28 0.13 -0.04 2.71 3.03 1zroA1 ASP 282 HB3 -0.01 -0.10 -0.14 -0.04 2.70 2.41 1zroA1 CYS 283 H -0.02 0.21 0.11 -0.55 8.50 8.26 1zroA1 CYS 283 HA -0.03 -0.01 0.35 -0.75 4.58 4.13 1zroA1 CYS 283 HB2 -0.04 0.32 -0.08 -0.04 2.97 3.12 1zroA1 CYS 283 HB3 -0.04 -0.14 0.13 -0.04 2.97 2.88 1zroA1 LYS 284 H 0.03 0.12 0.15 -0.55 8.42 8.17 1zroA1 LYS 284 HA 0.03 0.12 0.27 -0.75 4.32 3.99 1zroA1 LYS 284 HB2 0.02 0.18 0.11 -0.04 1.87 2.14 1zroA1 LYS 284 HB3 0.20 -0.09 0.12 -0.04 1.79 1.98 1zroA1 LYS 284 HG2 0.20 -0.05 -0.24 -0.04 1.46 1.34 1zroA1 LYS 284 HG3 0.07 0.01 -0.01 -0.04 1.46 1.50 1zroA1 LYS 284 HD2 -0.01 0.10 0.02 -0.04 1.69 1.75 1zroA1 LYS 284 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.55 1zroA1 LYS 284 HE2 0.08 -0.00 -0.04 -0.04 2.99 2.99 1zroA1 LYS 284 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1zroA1 HIS 285 H -0.11 0.08 -0.08 -0.55 8.41 7.76 1zroA1 HIS 285 HA 0.22 0.14 0.40 -0.75 4.63 4.63 1zroA1 HIS 285 HB2 0.24 0.15 0.08 -0.04 3.26 3.69 1zroA1 HIS 285 HB3 0.18 -0.09 0.10 -0.04 3.20 3.35 1zroA1 HIS 285 HD2 -0.35 -0.03 -0.06 -0.04 6.97 6.49 1zroA1 HIS 285 HE1 0.18 0.07 -0.05 -0.04 7.75 7.90 1zroA1 THR 286 H 0.01 0.00 -0.59 -0.55 8.28 7.15 1zroA1 THR 286 HA 0.15 0.26 0.82 -0.75 4.39 4.87 1zroA1 THR 286 HB 0.17 -0.12 0.04 -0.04 4.32 4.37 1zroA1 THR 286 HG23 0.27 0.04 -0.24 -0.04 1.22 1.24 1zroA1 THR 287 H 0.04 0.11 0.07 -0.55 8.28 7.95 1zroA1 THR 287 HA 0.03 0.05 0.38 -0.75 4.39 4.09 1zroA1 THR 287 HB 0.01 0.08 0.11 -0.04 4.32 4.49 1zroA1 THR 287 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 1zroA1 THR 288 H 0.01 0.47 -0.09 -0.55 8.28 8.12 1zroA1 THR 288 HA -0.02 0.03 0.31 -0.75 4.39 3.96 1zroA1 THR 288 HB 0.02 0.17 0.13 -0.04 4.32 4.59 1zroA1 THR 288 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 1zroA1 LEU 289 H -0.01 0.16 -0.38 -0.55 8.37 7.60 1zroA1 LEU 289 HA -0.08 0.06 0.42 -0.75 4.35 4.00 1zroA1 LEU 289 HB2 -0.06 -0.01 -0.03 -0.04 1.64 1.50 1zroA1 LEU 289 HB3 -0.12 0.11 -0.07 -0.04 1.64 1.52 1zroA1 LEU 289 HG -0.28 0.00 -0.29 -0.04 1.64 1.03 1zroA1 LEU 289 HD13 -0.18 -0.00 -0.03 -0.04 0.93 0.68 1zroA1 LEU 289 HD23 -0.82 -0.01 -0.02 -0.04 0.89 0.00 1zroA1 VAL 290 H -0.07 0.50 -0.19 -0.55 8.24 7.93 1zroA1 VAL 290 HA -0.16 0.07 0.31 -0.75 4.13 3.59 1zroA1 VAL 290 HB -0.04 0.04 0.14 -0.04 2.12 2.22 1zroA1 VAL 290 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.71 1zroA1 VAL 290 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.88 1zroA1 LYS 291 H -0.07 0.58 -0.07 -0.55 8.42 8.30 1zroA1 LYS 291 HA -0.10 -0.03 0.41 -0.75 4.32 3.85 1zroA1 LYS 291 HB2 -0.05 0.12 0.09 -0.04 1.87 1.99 1zroA1 LYS 291 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.61 1zroA1 LYS 291 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1zroA1 LYS 291 HG3 -0.02 0.09 0.05 -0.04 1.46 1.54 1zroA1 LYS 291 HD2 0.01 -0.01 -0.13 -0.04 1.69 1.51 1zroA1 LYS 291 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.59 1zroA1 LYS 291 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1zroA1 LYS 291 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.90 1zroA1 SER 292 H -0.12 0.50 -0.27 -0.55 8.46 8.03 1zroA1 SER 292 HA -0.12 -0.01 0.29 -0.75 4.49 3.89 1zroA1 SER 292 HB2 -0.06 -0.08 0.05 -0.04 3.95 3.82 1zroA1 SER 292 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 1zroA1 VAL 293 H -0.35 0.30 -0.50 -0.55 8.24 7.13 1zroA1 VAL 293 HA -1.73 0.13 0.71 -0.75 4.13 2.48 1zroA1 VAL 293 HB -0.44 0.05 0.14 -0.04 2.12 1.83 1zroA1 VAL 293 HG13 -0.81 -0.01 -0.08 -0.04 0.97 0.03 1zroA1 VAL 293 HG23 -0.40 0.03 -0.03 -0.04 0.95 0.51 1zroA1 LEU 294 H -0.32 0.54 0.13 -0.55 8.37 8.18 1zroA1 LEU 294 HA -0.27 0.09 0.41 -0.75 4.35 3.82 1zroA1 LEU 294 HB2 -0.15 0.00 0.11 -0.04 1.64 1.57 1zroA1 LEU 294 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.41 1zroA1 LEU 294 HG -0.18 0.08 0.03 -0.04 1.64 1.54 1zroA1 LEU 294 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 1zroA1 LEU 294 HD23 -0.13 0.00 0.00 -0.04 0.89 0.72 1zroA1 ASN 295 H -0.18 0.66 0.00 -0.55 8.53 8.47 1zroA1 ASN 295 HA -0.07 0.11 0.75 -0.75 4.76 4.80 1zroA1 ASN 295 HB2 -0.07 0.09 -0.01 -0.04 2.88 2.84 1zroA1 ASN 295 HB3 -0.04 -0.08 0.13 -0.04 2.79 2.76 1zroA1 ASN 295 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.86 1zroA1 ASN 295 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.62 1zroA1 GLY 296 H -0.27 0.22 -0.86 -0.55 8.43 6.97 1zroA1 GLY 296 HA2 0.01 -0.04 0.46 -0.51 4.01 3.93 1zroA1 GLY 296 HA3 -0.13 0.21 0.27 -0.51 4.01 3.85 1zroA1 ASN 297 H 0.22 0.08 0.17 -0.55 8.53 8.46 1zroA1 ASN 297 HA 0.12 0.18 0.68 -0.75 4.76 4.98 1zroA1 ASN 297 HB2 0.07 0.09 0.07 -0.04 2.88 3.07 1zroA1 ASN 297 HB3 0.09 -0.04 0.07 -0.04 2.79 2.87 1zroA1 ASN 297 HD21 0.03 0.01 0.01 -0.04 7.03 7.03 1zroA1 ASN 297 HD22 0.04 0.04 -0.01 -0.04 7.74 7.76 1zroA1 ASP 298 H 0.09 0.14 0.18 -0.55 8.40 8.26 1zroA1 ASP 298 HA 0.07 0.22 0.42 -0.75 4.63 4.58 1zroA1 ASP 298 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 1zroA1 ASP 298 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 1zroA1 ASN 299 H 0.03 -0.02 -0.28 -0.55 8.53 7.72 1zroA1 ASN 299 HA -0.03 0.19 0.69 -0.75 4.76 4.86 1zroA1 ASN 299 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.94 1zroA1 ASN 299 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 1zroA1 ASN 299 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 1zroA1 ASN 299 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1zroA1 THR 300 H -0.00 0.44 -0.43 -0.55 8.28 7.74 1zroA1 THR 300 HA -0.00 -0.11 0.36 -0.75 4.39 3.88 1zroA1 THR 300 HB -0.32 0.12 0.02 -0.04 4.32 4.10 1zroA1 THR 300 HG23 0.07 0.03 -0.08 -0.04 1.22 1.20 1zroA1 ILE 301 H -0.04 0.00 0.18 -0.55 8.25 7.83 1zroA1 ILE 301 HA -0.08 0.19 0.47 -0.75 4.18 4.01 1zroA1 ILE 301 HB -0.05 -0.11 0.17 -0.04 1.89 1.86 1zroA1 ILE 301 HG12 -0.02 0.05 0.12 -0.04 1.49 1.59 1zroA1 ILE 301 HG13 -0.04 -0.29 -0.10 -0.04 1.21 0.74 1zroA1 ILE 301 HG23 -0.03 0.04 0.08 -0.04 0.93 0.98 1zroA1 ILE 301 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1zroA1 LYS 302 H -0.08 0.13 0.18 -0.55 8.42 8.10 1zroA1 LYS 302 HA -0.15 0.24 0.33 -0.75 4.32 3.99 1zroA1 LYS 302 HB2 -0.05 -0.08 0.16 -0.04 1.87 1.85 1zroA1 LYS 302 HB3 -0.07 0.09 0.02 -0.04 1.79 1.79 1zroA1 LYS 302 HG2 -0.09 0.07 0.08 -0.04 1.46 1.48 1zroA1 LYS 302 HG3 -0.07 -0.03 0.12 -0.04 1.46 1.44 1zroA1 LYS 302 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.65 1zroA1 LYS 302 HD3 -0.04 0.06 0.05 -0.04 1.68 1.71 1zroA1 LYS 302 HE2 -0.03 -0.03 0.05 -0.04 2.99 2.95 1zroA1 LYS 302 HE3 -0.04 -0.00 0.05 -0.04 2.99 2.96 1zroA1 GLU 303 H -0.05 0.06 -0.04 -0.55 8.60 8.03 1zroA1 GLU 303 HA -0.02 0.14 0.40 -0.75 4.29 4.06 1zroA1 GLU 303 HB2 -0.03 0.03 0.00 -0.04 2.09 2.06 1zroA1 GLU 303 HB3 -0.02 0.04 0.08 -0.04 1.99 2.04 1zroA1 GLU 303 HG2 -0.03 -0.11 -0.01 -0.04 2.34 2.14 1zroA1 GLU 303 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.27 1zroA1 LYS 304 H -0.04 0.10 -0.44 -0.55 8.42 7.49 1zroA1 LYS 304 HA 0.06 0.08 0.59 -0.75 4.32 4.29 1zroA1 LYS 304 HB2 0.01 0.07 0.02 -0.04 1.87 1.92 1zroA1 LYS 304 HB3 0.10 0.07 0.02 -0.04 1.79 1.93 1zroA1 LYS 304 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 1zroA1 LYS 304 HG3 -0.01 -0.11 -0.05 -0.04 1.46 1.25 1zroA1 LYS 304 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 1zroA1 LYS 304 HD3 0.05 0.05 0.00 -0.04 1.68 1.75 1zroA1 LYS 304 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1zroA1 LYS 304 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1zroA1 ARG 305 H -0.11 0.27 -0.21 -0.55 8.46 7.85 1zroA1 ARG 305 HA 0.05 0.10 0.58 -0.75 4.34 4.31 1zroA1 ARG 305 HB2 -0.26 0.01 0.08 -0.04 1.90 1.68 1zroA1 ARG 305 HB3 -0.34 0.04 -0.00 -0.04 1.80 1.46 1zroA1 ARG 305 HG2 -1.73 0.04 -0.07 -0.04 1.67 -0.13 1zroA1 ARG 305 HG3 -0.65 -0.06 -0.17 -0.04 1.67 0.75 1zroA1 ARG 305 HD2 -0.37 -0.19 -0.25 -0.04 3.22 2.36 1zroA1 ARG 305 HD3 -0.58 0.14 -0.39 -0.04 3.22 2.35 1zroA1 GLU 306 H -0.01 0.08 -0.40 -0.55 8.60 7.72 1zroA1 GLU 306 HA -0.05 0.20 0.80 -0.75 4.29 4.48 1zroA1 GLU 306 HB2 -0.03 -0.05 -0.01 -0.04 2.09 1.96 1zroA1 GLU 306 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.89 1zroA1 GLU 306 HG2 -0.13 0.02 -0.12 -0.04 2.34 2.08 1zroA1 GLU 306 HG3 -0.11 0.09 -0.15 -0.04 2.34 2.13 1zroA1 HIS 307 H 0.11 0.15 -0.12 -0.55 8.41 8.00 1zroA1 HIS 307 HA -0.02 0.01 0.36 -0.75 4.63 4.23 1zroA1 HIS 307 HB2 -0.00 0.10 0.11 -0.04 3.26 3.44 1zroA1 HIS 307 HB3 0.01 0.01 0.11 -0.04 3.20 3.29 1zroA1 HIS 307 HD2 0.03 0.00 -0.18 -0.04 6.97 6.78 1zroA1 HIS 307 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.63 1zroA1 ILE 308 H -0.37 0.18 0.14 -0.55 8.25 7.65 1zroA1 ILE 308 HA -0.19 0.21 0.88 -0.75 4.18 4.33 1zroA1 ILE 308 HB -0.21 -0.05 0.09 -0.04 1.89 1.68 1zroA1 ILE 308 HG12 -0.14 0.05 -0.13 -0.04 1.49 1.22 1zroA1 ILE 308 HG13 -0.14 0.13 -0.32 -0.04 1.21 0.84 1zroA1 ILE 308 HG23 -0.24 -0.02 -0.22 -0.04 0.93 0.41 1zroA1 ILE 308 HD13 -0.21 -0.01 -0.17 -0.04 0.88 0.45 1zroA1 ASP 309 H -0.12 0.26 0.01 -0.55 8.40 8.00 1zroA1 ASP 309 HA -0.01 0.10 0.69 -0.75 4.63 4.65 1zroA1 ASP 309 HB2 0.15 0.14 0.08 -0.04 2.71 3.04 1zroA1 ASP 309 HB3 0.14 -0.02 0.16 -0.04 2.70 2.94 1zroA1 LEU 310 H 0.03 0.25 0.19 -0.55 8.37 8.30 1zroA1 LEU 310 HA 0.09 0.12 0.28 -0.75 4.35 4.08 1zroA1 LEU 310 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 1zroA1 LEU 310 HB3 0.07 -0.02 0.06 -0.04 1.64 1.70 1zroA1 LEU 310 HG -0.00 0.11 0.12 -0.04 1.64 1.82 1zroA1 LEU 310 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1zroA1 LEU 310 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1zroA1 ASP 311 H 0.10 0.11 -0.09 -0.55 8.40 7.97 1zroA1 ASP 311 HA 0.09 0.12 0.51 -0.75 4.63 4.60 1zroA1 ASP 311 HB2 0.18 -0.02 0.04 -0.04 2.71 2.87 1zroA1 ASP 311 HB3 0.24 0.06 -0.02 -0.04 2.70 2.94 1zroA1 ASP 312 H 0.18 0.11 -0.31 -0.55 8.40 7.83 1zroA1 ASP 312 HA 0.20 0.03 0.43 -0.75 4.63 4.54 1zroA1 ASP 312 HB2 0.23 0.16 0.10 -0.04 2.71 3.17 1zroA1 ASP 312 HB3 0.34 0.06 -0.02 -0.04 2.70 3.04 1zroA1 PHE 313 H 0.13 0.43 -0.13 -0.55 8.34 8.22 1zroA1 PHE 313 HA -0.61 0.09 0.37 -0.75 4.62 3.72 1zroA1 PHE 313 HB2 -0.31 0.08 0.01 -0.04 3.15 2.88 1zroA1 PHE 313 HB3 -0.16 0.01 0.02 -0.04 3.06 2.89 1zroA1 PHE 313 HD2 -0.83 -0.01 -0.14 -0.04 7.28 6.26 1zroA1 PHE 313 HE2 -0.10 0.08 -0.15 -0.04 7.38 7.18 1zroA1 PHE 313 HZ -0.02 0.05 -0.10 -0.04 7.32 7.21 1zroA1 SER 314 H 0.00 0.52 -0.18 -0.55 8.46 8.26 1zroA1 SER 314 HA -0.23 0.34 0.58 -0.75 4.49 4.42 1zroA1 SER 314 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.05 1zroA1 SER 314 HB3 -0.04 0.08 0.14 -0.04 3.93 4.07 1zroA1 LYS 315 H -0.15 0.38 -0.25 -0.55 8.42 7.85 1zroA1 LYS 315 HA -0.23 0.06 0.43 -0.75 4.32 3.83 1zroA1 LYS 315 HB2 -0.43 0.07 0.12 -0.04 1.87 1.59 1zroA1 LYS 315 HB3 -0.45 -0.01 0.13 -0.04 1.79 1.42 1zroA1 LYS 315 HG2 -1.17 -0.10 -0.02 -0.04 1.46 0.13 1zroA1 LYS 315 HG3 -0.31 0.02 -0.08 -0.04 1.46 1.05 1zroA1 LYS 315 HD2 -0.19 0.03 0.06 -0.04 1.69 1.55 1zroA1 LYS 315 HD3 -0.26 -0.02 -0.01 -0.04 1.68 1.36 1zroA1 LYS 315 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1zroA1 LYS 315 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 1zroA1 PHE 316 H -0.26 0.62 -0.10 -0.55 8.34 8.05 1zroA1 PHE 316 HA -0.78 -0.02 0.45 -0.75 4.62 3.52 1zroA1 PHE 316 HB2 -0.22 0.06 0.09 -0.04 3.15 3.05 1zroA1 PHE 316 HB3 -0.42 0.12 0.10 -0.04 3.06 2.82 1zroA1 PHE 316 HD2 -0.04 -0.04 -0.14 -0.04 7.28 7.02 1zroA1 PHE 316 HE2 0.02 0.01 -0.12 -0.04 7.38 7.24 1zroA1 PHE 316 HZ -0.36 0.11 -0.12 -0.04 7.32 6.90 1zroA1 GLY 317 H -0.28 0.24 -0.53 -0.55 8.43 7.32 1zroA1 GLY 317 HA2 -0.22 0.11 0.15 -0.51 4.01 3.54 1zroA1 GLY 317 HA3 -0.29 -0.07 0.73 -0.51 4.01 3.87 1zroA1 CYS 318 H -0.47 0.42 0.19 -0.55 8.50 8.09 1zroA1 CYS 318 HA -0.27 0.15 0.83 -0.75 4.58 4.54 1zroA1 CYS 318 HB2 -2.06 0.08 -0.09 -0.04 2.97 0.86 1zroA1 CYS 318 HB3 -0.68 -0.03 0.02 -0.04 2.97 2.25 1zroA1 ASP 319 H -0.16 0.19 0.09 -0.55 8.40 7.98 1zroA1 ASP 319 HA -0.08 0.12 0.66 -0.75 4.63 4.58 1zroA1 ASP 319 HB2 -0.04 0.10 0.07 -0.04 2.71 2.80 1zroA1 ASP 319 HB3 -0.00 0.03 0.18 -0.04 2.70 2.87 1zroA1 LYS 320 H -0.02 0.24 0.16 -0.55 8.42 8.25 1zroA1 LYS 320 HA 0.19 0.09 0.36 -0.75 4.32 4.21 1zroA1 LYS 320 HB2 0.03 -0.04 0.12 -0.04 1.87 1.93 1zroA1 LYS 320 HB3 0.05 0.03 -0.04 -0.04 1.79 1.79 1zroA1 LYS 320 HG2 0.07 0.01 0.05 -0.04 1.46 1.55 1zroA1 LYS 320 HG3 0.01 0.04 0.11 -0.04 1.46 1.58 1zroA1 LYS 320 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1zroA1 LYS 320 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 1zroA1 LYS 320 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 1zroA1 LYS 320 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1zroA1 ASN 321 H 0.03 0.07 -0.22 -0.55 8.53 7.87 1zroA1 ASN 321 HA 0.02 0.09 0.41 -0.75 4.76 4.53 1zroA1 ASN 321 HB2 0.02 0.01 0.05 -0.04 2.88 2.91 1zroA1 ASN 321 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1zroA1 ASN 321 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1zroA1 ASN 321 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1zroA1 SER 322 H 0.07 0.23 -0.31 -0.55 8.46 7.91 1zroA1 SER 322 HA 0.03 0.04 0.29 -0.75 4.49 4.10 1zroA1 SER 322 HB2 0.07 0.07 0.09 -0.04 3.95 4.15 1zroA1 SER 322 HB3 0.06 -0.14 0.11 -0.04 3.93 3.93 1zroA1 VAL 323 H 0.07 0.29 -0.56 -0.55 8.24 7.49 1zroA1 VAL 323 HA -0.06 0.09 0.53 -0.75 4.13 3.93 1zroA1 VAL 323 HB -0.02 0.01 0.10 -0.04 2.12 2.17 1zroA1 VAL 323 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.77 1zroA1 VAL 323 HG23 -0.12 -0.01 0.00 -0.04 0.95 0.78 1zroA1 ASP 324 H -0.00 0.23 0.01 -0.55 8.40 8.09 1zroA1 ASP 324 HA -0.04 0.23 0.86 -0.75 4.63 4.93 1zroA1 ASP 324 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.71 1zroA1 ASP 324 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 1zroA1 THR 325 H -0.00 0.68 0.21 -0.55 8.28 8.62 1zroA1 THR 325 HA -0.01 -0.05 0.46 -0.75 4.39 4.04 1zroA1 THR 325 HB 0.01 -0.00 -0.18 -0.04 4.32 4.10 1zroA1 THR 325 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.96 1zroA1 ASN 326 H -0.02 0.06 0.16 -0.55 8.53 8.18 1zroA1 ASN 326 HA -0.04 0.23 0.56 -0.75 4.76 4.76 1zroA1 ASN 326 HB2 -0.03 -0.02 0.19 -0.04 2.88 2.98 1zroA1 ASN 326 HB3 -0.04 0.14 0.08 -0.04 2.79 2.92 1zroA1 ASN 326 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 1zroA1 ASN 326 HD22 -0.03 0.07 0.05 -0.04 7.74 7.80 1zroA1 THR 327 H -0.02 0.18 -0.37 -0.55 8.28 7.52 1zroA1 THR 327 HA -0.01 0.28 0.15 -0.75 4.39 4.06 1zroA1 THR 327 HB 0.00 0.01 0.10 -0.04 4.32 4.39 1zroA1 THR 327 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 1zroA1 LYS 328 H -0.04 0.23 0.04 -0.55 8.42 8.10 1zroA1 LYS 328 HA -0.03 0.17 0.69 -0.75 4.32 4.39 1zroA1 LYS 328 HB2 -0.12 -0.04 0.03 -0.04 1.87 1.69 1zroA1 LYS 328 HB3 -0.15 0.10 0.04 -0.04 1.79 1.74 1zroA1 LYS 328 HG2 -0.05 -0.05 -0.19 -0.04 1.46 1.13 1zroA1 LYS 328 HG3 -0.11 0.02 -0.14 -0.04 1.46 1.19 1zroA1 LYS 328 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 1zroA1 LYS 328 HD3 -0.03 0.08 0.09 -0.04 1.68 1.78 1zroA1 LYS 328 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1zroA1 LYS 328 HE3 -0.02 0.07 -0.13 -0.04 2.99 2.86 1zroA1 VAL 329 H -0.01 0.18 0.06 -0.55 8.24 7.91 1zroA1 VAL 329 HA 0.07 0.16 0.70 -0.75 4.13 4.31 1zroA1 VAL 329 HB 0.20 -0.04 0.14 -0.04 2.12 2.37 1zroA1 VAL 329 HG13 0.09 0.00 -0.12 -0.04 0.97 0.90 1zroA1 VAL 329 HG23 0.09 0.05 -0.12 -0.04 0.95 0.93 1zroA1 TRP 330 H 0.43 0.09 0.10 -0.55 7.97 8.04 1zroA1 TRP 330 HA -0.04 0.17 0.60 -0.75 4.62 4.60 1zroA1 TRP 330 HB2 0.12 -0.02 0.09 -0.04 3.23 3.38 1zroA1 TRP 330 HB3 0.15 0.01 -0.09 -0.04 3.23 3.26 1zroA1 TRP 330 HD1 0.03 0.00 0.05 -0.04 7.22 7.26 1zroA1 TRP 330 HE1 -0.02 0.01 0.00 -0.04 10.20 10.15 1zroA1 TRP 330 HE3 0.11 0.01 -0.28 -0.04 7.59 7.39 1zroA1 TRP 330 HZ2 0.06 0.01 -0.27 -0.04 7.44 7.19 1zroA1 TRP 330 HZ3 0.08 0.11 -0.39 -0.04 7.13 6.88 1zroA1 TRP 330 HH2 0.12 0.14 -0.02 -0.04 7.19 7.39 1zroA1 GLU 331 H 0.02 0.37 0.29 -0.55 8.60 8.73 1zroA1 GLU 331 HA 0.12 0.13 0.66 -0.75 4.29 4.45 1zroA1 GLU 331 HB2 -0.07 -0.00 0.04 -0.04 2.09 2.01 1zroA1 GLU 331 HB3 0.07 -0.01 -0.06 -0.04 1.99 1.94 1zroA1 GLU 331 HG2 0.06 0.04 -0.07 -0.04 2.34 2.32 1zroA1 GLU 331 HG3 -0.00 0.12 -0.41 -0.04 2.34 2.01 1zroA1 CYS 332 H 0.11 0.24 0.02 -0.55 8.50 8.32 1zroA1 CYS 332 HA 0.15 0.33 0.59 -0.75 4.58 4.90 1zroA1 CYS 332 HB2 0.06 0.02 0.08 -0.04 2.97 3.09 1zroA1 CYS 332 HB3 0.07 -0.02 -0.18 -0.04 2.97 2.81 1zroA1 LYS 333 H 0.28 0.59 0.12 -0.55 8.42 8.85 1zroA1 LYS 333 HA 0.13 0.11 0.57 -0.75 4.32 4.38 1zroA1 LYS 333 HB2 0.15 -0.02 0.07 -0.04 1.87 2.04 1zroA1 LYS 333 HB3 0.14 0.07 -0.19 -0.04 1.79 1.76 1zroA1 LYS 333 HG2 0.28 -0.08 -0.25 -0.04 1.46 1.37 1zroA1 LYS 333 HG3 0.53 0.10 -0.37 -0.04 1.46 1.68 1zroA1 LYS 333 HD2 0.19 0.03 -0.09 -0.04 1.69 1.78 1zroA1 LYS 333 HD3 0.15 -0.03 -0.12 -0.04 1.68 1.65 1zroA1 LYS 333 HE2 0.19 -0.02 -0.10 -0.04 2.99 3.01 1zroA1 LYS 333 HE3 0.58 0.04 -0.11 -0.04 2.99 3.45 1zroA1 LYS 334 H 0.09 0.15 0.06 -0.55 8.42 8.17 1zroA1 LYS 334 HA 0.06 0.23 0.55 -0.75 4.32 4.40 1zroA1 LYS 334 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 1zroA1 LYS 334 HB3 -0.02 0.12 -0.01 -0.04 1.79 1.85 1zroA1 LYS 334 HG2 0.03 0.02 -0.41 -0.04 1.46 1.05 1zroA1 LYS 334 HG3 0.03 -0.10 -0.09 -0.04 1.46 1.26 1zroA1 LYS 334 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 1zroA1 LYS 334 HD3 -0.01 0.30 -0.08 -0.04 1.68 1.84 1zroA1 LYS 334 HE2 0.01 -0.13 -0.41 -0.04 2.99 2.42 1zroA1 LYS 334 HE3 -0.00 -0.07 -0.11 -0.04 2.99 2.76 1zroA1 PRO 335 HA -1.43 0.07 0.43 -0.51 4.44 3.00 1zroA1 PRO 335 HB2 -0.33 0.17 -0.24 -0.04 2.28 1.85 1zroA1 PRO 335 HB3 -1.08 -0.13 -0.29 -0.04 2.02 0.48 1zroA1 PRO 335 HG2 -0.04 0.11 0.16 -0.04 2.03 2.23 1zroA1 PRO 335 HG3 -0.11 0.03 0.12 -0.04 2.03 2.03 1zroA1 PRO 335 HD2 -0.03 0.07 0.28 -0.04 3.68 3.96 1zroA1 PRO 335 HD3 0.10 0.27 0.40 -0.04 3.65 4.38 1zroA1 TYR 336 H -0.06 0.21 -0.15 -0.55 8.29 7.74 1zroA1 TYR 336 HA -0.14 0.10 0.74 -0.75 4.56 4.52 1zroA1 TYR 336 HB2 -0.17 0.20 -0.09 -0.04 3.06 2.95 1zroA1 TYR 336 HB3 -0.11 -0.02 0.00 -0.04 2.98 2.81 1zroA1 TYR 336 HD2 -0.07 -0.01 -0.00 -0.04 7.15 7.02 1zroA1 TYR 336 HE2 -0.04 0.05 0.01 -0.04 6.85 6.82 1zroA1 LYS 337 H -0.81 0.14 0.13 -0.55 8.42 7.32 1zroA1 LYS 337 HA -0.20 0.12 0.34 -0.75 4.32 3.82 1zroA1 LYS 337 HB2 -0.23 0.06 0.06 -0.04 1.87 1.72 1zroA1 LYS 337 HB3 -0.27 0.02 0.13 -0.04 1.79 1.62 1zroA1 LYS 337 HG2 -0.79 -0.03 0.11 -0.04 1.46 0.71 1zroA1 LYS 337 HG3 -0.98 -0.09 0.06 -0.04 1.46 0.41 1zroA1 LYS 337 HD2 -0.20 0.04 -0.05 -0.04 1.69 1.44 1zroA1 LYS 337 HD3 -0.19 0.02 0.01 -0.04 1.68 1.47 1zroA1 LYS 337 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 1zroA1 LYS 337 HE3 -0.23 -0.04 0.01 -0.04 2.99 2.69 1zroA1 LEU 338 H -0.46 -0.03 -0.34 -0.55 8.37 6.99 1zroA1 LEU 338 HA -0.05 0.22 0.61 -0.75 4.35 4.37 1zroA1 LEU 338 HB2 0.22 -0.08 0.02 -0.04 1.64 1.76 1zroA1 LEU 338 HB3 0.10 0.02 0.04 -0.04 1.64 1.76 1zroA1 LEU 338 HG 0.02 0.04 0.01 -0.04 1.64 1.66 1zroA1 LEU 338 HD13 -0.10 0.01 -0.15 -0.04 0.93 0.66 1zroA1 LEU 338 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1zroA1 SER 339 H 0.02 0.29 -0.29 -0.55 8.46 7.93 1zroA1 SER 339 HA 0.04 0.01 0.56 -0.75 4.49 4.35 1zroA1 SER 339 HB2 -0.00 0.07 0.11 -0.04 3.95 4.08 1zroA1 SER 339 HB3 0.02 0.06 0.12 -0.04 3.93 4.08 1zroA1 THR 340 H 0.01 0.08 0.20 -0.55 8.28 8.02 1zroA1 THR 340 HA -0.00 0.24 0.79 -0.75 4.39 4.66 1zroA1 THR 340 HB -0.01 0.00 0.10 -0.04 4.32 4.37 1zroA1 THR 340 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 1zroA1 LYS 341 H 0.01 0.10 -0.01 -0.55 8.42 7.97 1zroA1 LYS 341 HA -0.00 0.15 0.82 -0.75 4.32 4.54 1zroA1 LYS 341 HB2 -0.01 0.00 -0.04 -0.04 1.87 1.79 1zroA1 LYS 341 HB3 -0.00 0.00 -0.12 -0.04 1.79 1.63 1zroA1 LYS 341 HG2 -0.03 0.09 0.03 -0.04 1.46 1.50 1zroA1 LYS 341 HG3 -0.05 0.00 -0.05 -0.04 1.46 1.32 1zroA1 LYS 341 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.54 1zroA1 LYS 341 HD3 -0.04 0.06 0.06 -0.04 1.68 1.72 1zroA1 LYS 341 HE2 -0.10 -0.01 0.01 -0.04 2.99 2.85 1zroA1 LYS 341 HE3 -0.06 -0.00 0.03 -0.04 2.99 2.92 1zroA1 ASP 342 H 0.02 0.13 0.03 -0.55 8.40 8.02 1zroA1 ASP 342 HA 0.11 0.09 0.16 -0.75 4.63 4.23 1zroA1 ASP 342 HB2 0.03 0.00 -0.08 -0.04 2.71 2.63 1zroA1 ASP 342 HB3 0.09 0.00 -0.43 -0.04 2.70 2.32 1zroA1 VAL 343 H 0.27 0.63 0.16 -0.55 8.24 8.74 1zroA1 VAL 343 HA 0.20 0.11 0.78 -0.75 4.13 4.46 1zroA1 VAL 343 HB 0.62 0.00 0.11 -0.04 2.12 2.81 1zroA1 VAL 343 HG13 0.61 0.00 -0.35 -0.04 0.97 1.19 1zroA1 VAL 343 HG23 0.25 0.00 -0.14 -0.04 0.95 1.02 1zroA1 CYS 344 H 0.20 0.15 0.06 -0.55 8.50 8.36 1zroA1 CYS 344 HA 0.21 0.29 0.98 -0.75 4.58 5.31 1zroA1 CYS 344 HB2 0.20 -0.03 0.12 -0.04 2.97 3.22 1zroA1 CYS 344 HB3 0.35 0.02 -0.08 -0.04 2.97 3.22 1zroA1 VAL 345 H -0.04 0.65 0.33 -0.55 8.24 8.64 1zroA1 VAL 345 HA -0.59 0.14 0.73 -0.75 4.13 3.65 1zroA1 VAL 345 HB -0.44 -0.01 -0.16 -0.04 2.12 1.47 1zroA1 VAL 345 HG13 -1.15 0.04 0.03 -0.04 0.97 -0.15 1zroA1 VAL 345 HG23 -1.20 0.02 -0.10 -0.04 0.95 -0.36 1zroA1 PRO 346 HA -2.86 0.16 0.52 -0.51 4.44 1.76 1zroA1 PRO 346 HB2 -0.77 -0.22 -0.00 -0.04 2.28 1.24 1zroA1 PRO 346 HB3 -0.77 0.10 0.06 -0.04 2.02 1.38 1zroA1 PRO 346 HG2 -1.51 0.04 0.06 -0.04 2.03 0.58 1zroA1 PRO 346 HG3 -0.64 0.11 0.08 -0.04 2.03 1.54 1zroA1 PRO 346 HD2 -2.11 0.04 0.20 -0.04 3.68 1.77 1zroA1 PRO 346 HD3 -1.41 0.26 0.24 -0.04 3.65 2.71 1zroA1 PRO 347 HA -0.43 0.11 0.34 -0.51 4.44 3.95 1zroA1 PRO 347 HB2 -0.19 0.10 -0.17 -0.04 2.28 1.98 1zroA1 PRO 347 HB3 -0.23 0.03 -0.40 -0.04 2.02 1.38 1zroA1 PRO 347 HG2 -0.23 0.04 -0.01 -0.04 2.03 1.79 1zroA1 PRO 347 HG3 -0.24 0.02 -0.17 -0.04 2.03 1.60 1zroA1 PRO 347 HD2 -1.30 0.07 0.16 -0.04 3.68 2.56 1zroA1 PRO 347 HD3 -1.73 0.14 0.03 -0.04 3.65 2.05 1zroA1 ARG 348 H -0.32 0.11 -0.23 -0.55 8.46 7.46 1zroA1 ARG 348 HA -0.08 0.14 0.36 -0.75 4.34 4.01 1zroA1 ARG 348 HB2 -0.06 0.03 0.02 -0.04 1.90 1.86 1zroA1 ARG 348 HB3 -0.18 -0.09 -0.04 -0.04 1.80 1.45 1zroA1 ARG 348 HG2 -0.00 0.02 -0.26 -0.04 1.67 1.39 1zroA1 ARG 348 HG3 0.05 0.06 -0.04 -0.04 1.67 1.70 1zroA1 ARG 348 HD2 0.07 0.08 -0.06 -0.04 3.22 3.27 1zroA1 ARG 348 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1zroA1 ARG 349 H -0.46 0.11 -0.38 -0.55 8.46 7.17 1zroA1 ARG 349 HA -0.09 0.10 0.52 -0.75 4.34 4.11 1zroA1 ARG 349 HB2 -0.35 -0.05 0.04 -0.04 1.90 1.50 1zroA1 ARG 349 HB3 -0.77 0.11 0.10 -0.04 1.80 1.20 1zroA1 ARG 349 HG2 -0.09 -0.09 -0.03 -0.04 1.67 1.42 1zroA1 ARG 349 HG3 -0.19 0.06 -0.30 -0.04 1.67 1.20 1zroA1 ARG 349 HD2 0.10 0.06 0.06 -0.04 3.22 3.40 1zroA1 ARG 349 HD3 0.30 -0.03 -0.00 -0.04 3.22 3.45 1zroA1 GLN 350 H -0.50 0.47 -0.08 -0.55 8.47 7.82 1zroA1 GLN 350 HA -0.35 0.01 0.32 -0.75 4.36 3.59 1zroA1 GLN 350 HB2 -0.67 0.01 -0.01 -0.04 2.15 1.44 1zroA1 GLN 350 HB3 -0.31 0.05 -0.03 -0.04 2.02 1.69 1zroA1 GLN 350 HG2 -0.07 0.01 0.04 -0.04 2.40 2.34 1zroA1 GLN 350 HG3 -0.62 -0.06 0.02 -0.04 2.39 1.69 1zroA1 GLN 350 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 1zroA1 GLN 350 HE22 0.17 -0.02 -0.02 -0.04 7.69 7.78 1zroA1 GLU 351 H -0.15 0.38 -0.47 -0.55 8.60 7.82 1zroA1 GLU 351 HA -0.01 0.04 0.50 -0.75 4.29 4.07 1zroA1 GLU 351 HB2 -0.05 0.08 -0.01 -0.04 2.09 2.06 1zroA1 GLU 351 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 1zroA1 GLU 351 HG2 -0.04 -0.06 -0.09 -0.04 2.34 2.11 1zroA1 GLU 351 HG3 -0.10 0.04 -0.06 -0.04 2.34 2.17 1zroA1 LEU 352 H -0.00 0.34 -0.45 -0.55 8.37 7.71 1zroA1 LEU 352 HA 0.09 0.01 0.50 -0.75 4.35 4.20 1zroA1 LEU 352 HB2 0.07 0.02 0.11 -0.04 1.64 1.80 1zroA1 LEU 352 HB3 0.09 0.10 0.11 -0.04 1.64 1.90 1zroA1 LEU 352 HG 0.13 -0.05 -0.44 -0.04 1.64 1.25 1zroA1 LEU 352 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.97 1zroA1 LEU 352 HD23 0.12 -0.03 -0.09 -0.04 0.89 0.86 1zroA1 CYS 353 H 0.16 0.18 0.16 -0.55 8.50 8.45 1zroA1 CYS 353 HA 0.09 0.12 0.84 -0.75 4.58 4.88 1zroA1 CYS 353 HB2 0.08 0.09 0.02 -0.04 2.97 3.12 1zroA1 CYS 353 HB3 0.18 0.03 0.12 -0.04 2.97 3.26 1zroA1 LEU 354 H 0.09 0.15 0.09 -0.55 8.37 8.16 1zroA1 LEU 354 HA 0.17 0.18 0.61 -0.75 4.35 4.56 1zroA1 LEU 354 HB2 0.09 -0.02 0.01 -0.04 1.64 1.68 1zroA1 LEU 354 HB3 0.15 0.01 0.08 -0.04 1.64 1.84 1zroA1 LEU 354 HG 0.12 0.04 -0.10 -0.04 1.64 1.67 1zroA1 LEU 354 HD13 0.10 -0.04 -0.21 -0.04 0.93 0.74 1zroA1 LEU 354 HD23 0.14 0.02 -0.22 -0.04 0.89 0.79 1zroA1 GLY 355 H -0.00 -0.04 -0.31 -0.55 8.43 7.54 1zroA1 GLY 355 HA2 -0.30 0.02 0.06 -0.51 4.01 3.28 1zroA1 GLY 355 HA3 -0.60 0.16 0.22 -0.51 4.01 3.27 1zroA1 ASN 356 H -0.42 0.75 0.34 -0.55 8.53 8.66 1zroA1 ASN 356 HA -0.13 -0.00 0.67 -0.75 4.76 4.54 1zroA1 ASN 356 HB2 -0.18 0.04 0.09 -0.04 2.88 2.78 1zroA1 ASN 356 HB3 -0.20 0.13 0.22 -0.04 2.79 2.89 1zroA1 ASN 356 HD21 -0.04 -0.03 0.00 -0.04 7.03 6.92 1zroA1 ASN 356 HD22 -0.08 0.14 0.04 -0.04 7.74 7.79 1zroA1 ILE 357 H -0.10 0.32 0.17 -0.55 8.25 8.10 1zroA1 ILE 357 HA -0.38 0.11 0.37 -0.75 4.18 3.52 1zroA1 ILE 357 HB -0.06 -0.07 0.07 -0.04 1.89 1.78 1zroA1 ILE 357 HG12 -0.00 0.00 -0.03 -0.04 1.49 1.42 1zroA1 ILE 357 HG13 -0.01 0.19 -0.14 -0.04 1.21 1.21 1zroA1 ILE 357 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1zroA1 ILE 357 HD13 0.02 -0.04 0.00 -0.04 0.88 0.82 1zroA1 ASP 358 H -0.08 0.05 -0.13 -0.55 8.40 7.69 1zroA1 ASP 358 HA -0.05 0.11 0.26 -0.75 4.63 4.20 1zroA1 ASP 358 HB2 -0.04 -0.01 -0.01 -0.04 2.71 2.61 1zroA1 ASP 358 HB3 -0.03 0.04 0.03 -0.04 2.70 2.69 1zroA1 ARG 359 H -0.06 0.15 -0.43 -0.55 8.46 7.56 1zroA1 ARG 359 HA 0.04 0.02 0.48 -0.75 4.34 4.12 1zroA1 ARG 359 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.87 1zroA1 ARG 359 HB3 -0.00 0.12 0.03 -0.04 1.80 1.91 1zroA1 ARG 359 HG2 0.10 -0.03 0.03 -0.04 1.67 1.73 1zroA1 ARG 359 HG3 0.07 -0.07 0.12 -0.04 1.67 1.75 1zroA1 ARG 359 HD2 0.13 0.20 0.12 -0.04 3.22 3.62 1zroA1 ARG 359 HD3 0.08 -0.01 0.05 -0.04 3.22 3.30 1zroA1 ILE 360 H -0.05 0.34 -0.29 -0.55 8.25 7.70 1zroA1 ILE 360 HA 0.08 -0.06 0.39 -0.75 4.18 3.84 1zroA1 ILE 360 HB -0.05 0.11 0.05 -0.04 1.89 1.96 1zroA1 ILE 360 HG12 -0.28 0.09 0.10 -0.04 1.49 1.36 1zroA1 ILE 360 HG13 -0.33 -0.04 -0.00 -0.04 1.21 0.80 1zroA1 ILE 360 HG23 0.04 0.01 -0.18 -0.04 0.93 0.77 1zroA1 ILE 360 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 1zroA1 TYR 361 H 0.25 0.02 0.15 -0.55 8.29 8.16 1zroA1 TYR 361 HA -0.01 0.07 0.51 -0.75 4.56 4.37 1zroA1 TYR 361 HB2 0.01 -0.13 0.12 -0.04 3.06 3.02 1zroA1 TYR 361 HB3 -0.00 0.21 -0.03 -0.04 2.98 3.12 1zroA1 TYR 361 HD2 0.01 0.07 -0.02 -0.04 7.15 7.18 1zroA1 TYR 361 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1zroA1 ASP 362 H -0.02 0.11 0.16 -0.55 8.40 8.11 1zroA1 ASP 362 HA -0.01 0.08 0.56 -0.75 4.63 4.51 1zroA1 ASP 362 HB2 -0.04 -0.03 0.08 -0.04 2.71 2.68 1zroA1 ASP 362 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 1zroA1 LYS 363 H -0.04 0.16 -0.01 -0.55 8.42 7.97 1zroA1 LYS 363 HA -0.07 0.08 0.13 -0.75 4.32 3.70 1zroA1 LYS 363 HB2 -0.01 0.11 -0.19 -0.04 1.87 1.75 1zroA1 LYS 363 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.85 1zroA1 LYS 363 HG2 -0.08 0.33 0.07 -0.04 1.46 1.74 1zroA1 LYS 363 HG3 -0.05 -0.13 -0.15 -0.04 1.46 1.08 1zroA1 LYS 363 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 1zroA1 LYS 363 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 1zroA1 LYS 363 HE2 -0.06 0.11 0.03 -0.04 2.99 3.03 1zroA1 LYS 363 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.86 1zroA1 ASN 364 H 0.01 0.27 -0.40 -0.55 8.53 7.86 1zroA1 ASN 364 HA 0.02 0.12 0.74 -0.75 4.76 4.89 1zroA1 ASN 364 HB2 0.11 0.19 -0.14 -0.04 2.88 2.99 1zroA1 ASN 364 HB3 0.07 0.05 0.10 -0.04 2.79 2.97 1zroA1 ASN 364 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1zroA1 ASN 364 HD22 0.03 0.11 0.01 -0.04 7.74 7.85 1zroA1 LEU 365 H -0.00 0.25 0.04 -0.55 8.37 8.11 1zroA1 LEU 365 HA -0.08 0.13 0.23 -0.75 4.35 3.87 1zroA1 LEU 365 HB2 -0.05 0.10 0.08 -0.04 1.64 1.73 1zroA1 LEU 365 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1zroA1 LEU 365 HG 0.17 -0.04 -0.09 -0.04 1.64 1.64 1zroA1 LEU 365 HD13 -0.75 0.02 0.02 -0.04 0.93 0.18 1zroA1 LEU 365 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 1zroA1 LEU 366 H 0.06 0.11 -0.06 -0.55 8.37 7.93 1zroA1 LEU 366 HA 0.14 0.10 0.46 -0.75 4.35 4.29 1zroA1 LEU 366 HB2 0.06 0.04 0.09 -0.04 1.64 1.78 1zroA1 LEU 366 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 1zroA1 LEU 366 HG 0.06 -0.01 -0.19 -0.04 1.64 1.47 1zroA1 LEU 366 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 1zroA1 LEU 366 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 1zroA1 MET 367 H 0.06 0.11 -0.29 -0.55 8.47 7.80 1zroA1 MET 367 HA 0.09 0.03 0.39 -0.75 4.52 4.27 1zroA1 MET 367 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 1zroA1 MET 367 HB3 0.05 0.17 0.08 -0.04 2.03 2.29 1zroA1 MET 367 HG2 0.06 0.00 0.02 -0.04 2.63 2.67 1zroA1 MET 367 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 1zroA1 MET 367 HE3 -0.43 0.01 0.03 -0.04 2.10 1.67 1zroA1 ILE 368 H 0.10 0.41 -0.14 -0.55 8.25 8.07 1zroA1 ILE 368 HA 0.20 0.06 0.51 -0.75 4.18 4.20 1zroA1 ILE 368 HB 0.05 0.06 0.01 -0.04 1.89 1.97 1zroA1 ILE 368 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 1zroA1 ILE 368 HG13 0.29 -0.03 -0.10 -0.04 1.21 1.33 1zroA1 ILE 368 HG23 -0.08 0.02 0.01 -0.04 0.93 0.84 1zroA1 ILE 368 HD13 0.13 -0.00 0.02 -0.04 0.88 0.99 1zroA1 LYS 369 H 0.31 0.53 -0.12 -0.55 8.42 8.59 1zroA1 LYS 369 HA 0.49 0.04 0.46 -0.75 4.32 4.55 1zroA1 LYS 369 HB2 0.59 0.09 0.13 -0.04 1.87 2.63 1zroA1 LYS 369 HB3 0.24 0.04 0.16 -0.04 1.79 2.18 1zroA1 LYS 369 HG2 0.07 -0.05 -0.12 -0.04 1.46 1.33 1zroA1 LYS 369 HG3 0.05 -0.00 0.00 -0.04 1.46 1.47 1zroA1 LYS 369 HD2 0.14 -0.01 -0.03 -0.04 1.69 1.75 1zroA1 LYS 369 HD3 0.09 -0.00 -0.06 -0.04 1.68 1.67 1zroA1 LYS 369 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.84 1zroA1 LYS 369 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 1zroA1 GLU 370 H 0.18 0.60 -0.07 -0.55 8.60 8.77 1zroA1 GLU 370 HA 0.09 0.02 0.44 -0.75 4.29 4.08 1zroA1 GLU 370 HB2 0.14 0.11 0.10 -0.04 2.09 2.41 1zroA1 GLU 370 HB3 0.10 -0.09 -0.10 -0.04 1.99 1.87 1zroA1 GLU 370 HG2 0.05 -0.02 0.00 -0.04 2.34 2.33 1zroA1 GLU 370 HG3 0.09 0.16 0.08 -0.04 2.34 2.63 1zroA1 HIS 371 H 0.30 0.50 -0.23 -0.55 8.41 8.44 1zroA1 HIS 371 HA 0.34 -0.02 0.42 -0.75 4.63 4.62 1zroA1 HIS 371 HB2 0.17 0.05 0.12 -0.04 3.26 3.57 1zroA1 HIS 371 HB3 0.19 0.11 0.14 -0.04 3.20 3.60 1zroA1 HIS 371 HD2 0.15 -0.02 -0.16 -0.04 6.97 6.89 1zroA1 HIS 371 HE1 -0.62 -0.06 -0.11 -0.04 7.75 6.91 1zroA1 ILE 372 H 0.30 0.53 -0.18 -0.55 8.25 8.35 1zroA1 ILE 372 HA 0.19 0.03 0.45 -0.75 4.18 4.09 1zroA1 ILE 372 HB 0.26 0.12 0.18 -0.04 1.89 2.40 1zroA1 ILE 372 HG12 0.28 -0.05 0.01 -0.04 1.49 1.68 1zroA1 ILE 372 HG13 0.37 0.02 0.02 -0.04 1.21 1.58 1zroA1 ILE 372 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 1zroA1 ILE 372 HD13 0.49 -0.01 -0.05 -0.04 0.88 1.27 1zroA1 LEU 373 H 0.11 0.56 -0.13 -0.55 8.37 8.36 1zroA1 LEU 373 HA 0.03 0.02 0.45 -0.75 4.35 4.09 1zroA1 LEU 373 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 1zroA1 LEU 373 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.53 1zroA1 LEU 373 HG 0.02 0.21 0.01 -0.04 1.64 1.84 1zroA1 LEU 373 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1zroA1 LEU 373 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.65 1zroA1 ALA 374 H 0.03 0.63 -0.16 -0.55 8.40 8.35 1zroA1 ALA 374 HA -0.26 0.00 0.47 -0.75 4.34 3.80 1zroA1 ALA 374 HB3 -0.14 0.04 0.13 -0.04 1.41 1.39 1zroA1 ILE 375 H 0.07 0.49 -0.21 -0.55 8.25 8.06 1zroA1 ILE 375 HA 0.25 0.01 0.38 -0.75 4.18 4.06 1zroA1 ILE 375 HB 0.14 0.16 0.16 -0.04 1.89 2.30 1zroA1 ILE 375 HG12 0.27 -0.01 -0.03 -0.04 1.49 1.67 1zroA1 ILE 375 HG13 0.09 0.22 0.04 -0.04 1.21 1.51 1zroA1 ILE 375 HG23 0.17 0.01 -0.16 -0.04 0.93 0.91 1zroA1 ILE 375 HD13 0.21 -0.01 -0.02 -0.04 0.88 1.02 1zroA1 ALA 376 H 0.06 0.43 -0.26 -0.55 8.40 8.09 1zroA1 ALA 376 HA 0.09 -0.03 0.38 -0.75 4.34 4.03 1zroA1 ALA 376 HB3 0.08 0.04 0.09 -0.04 1.41 1.57 1zroA1 ILE 377 H -0.09 0.48 -0.16 -0.55 8.25 7.93 1zroA1 ILE 377 HA -0.10 0.11 0.26 -0.75 4.18 3.70 1zroA1 ILE 377 HB -0.38 -0.01 0.14 -0.04 1.89 1.59 1zroA1 ILE 377 HG12 -0.15 0.09 -0.02 -0.04 1.49 1.36 1zroA1 ILE 377 HG13 -0.13 0.08 -0.00 -0.04 1.21 1.12 1zroA1 ILE 377 HG23 -0.24 0.00 -0.16 -0.04 0.93 0.49 1zroA1 ILE 377 HD13 -0.21 -0.03 -0.18 -0.04 0.88 0.42 1zroA1 TYR 378 H -0.21 0.66 -0.02 -0.55 8.29 8.16 1zroA1 TYR 378 HA -0.19 0.01 0.36 -0.75 4.56 3.98 1zroA1 TYR 378 HB2 -0.02 0.14 0.13 -0.04 3.06 3.27 1zroA1 TYR 378 HB3 -0.13 -0.08 -0.03 -0.04 2.98 2.70 1zroA1 TYR 378 HD2 -0.54 0.04 -0.06 -0.04 7.15 6.54 1zroA1 TYR 378 HE2 -0.52 -0.01 0.00 -0.04 6.85 6.28 1zroA1 GLU 379 H 0.10 0.56 -0.23 -0.55 8.60 8.49 1zroA1 GLU 379 HA 0.05 -0.01 0.39 -0.75 4.29 3.96 1zroA1 GLU 379 HB2 0.13 0.00 0.12 -0.04 2.09 2.30 1zroA1 GLU 379 HB3 0.09 0.11 0.13 -0.04 1.99 2.28 1zroA1 GLU 379 HG2 0.10 -0.04 -0.03 -0.04 2.34 2.33 1zroA1 GLU 379 HG3 0.08 -0.02 -0.18 -0.04 2.34 2.18 1zroA1 SER 380 H 0.00 0.66 -0.08 -0.55 8.46 8.50 1zroA1 SER 380 HA -0.00 -0.07 0.49 -0.75 4.49 4.15 1zroA1 SER 380 HB2 -0.10 0.00 0.19 -0.04 3.95 4.00 1zroA1 SER 380 HB3 -0.03 0.02 0.25 -0.04 3.93 4.13 1zroA1 ARG 381 H -0.07 0.52 -0.19 -0.55 8.46 8.17 1zroA1 ARG 381 HA -0.10 0.02 0.49 -0.75 4.34 3.99 1zroA1 ARG 381 HB2 -0.10 0.03 0.04 -0.04 1.90 1.84 1zroA1 ARG 381 HB3 -0.09 0.07 -0.06 -0.04 1.80 1.68 1zroA1 ARG 381 HG2 -0.07 0.07 0.02 -0.04 1.67 1.66 1zroA1 ARG 381 HG3 -0.08 0.13 0.03 -0.04 1.67 1.71 1zroA1 ARG 381 HD2 -0.10 -0.13 -0.20 -0.04 3.22 2.75 1zroA1 ARG 381 HD3 -0.05 0.02 -0.54 -0.04 3.22 2.61 1zroA1 ILE 382 H -0.08 0.50 -0.07 -0.55 8.25 8.04 1zroA1 ILE 382 HA -0.10 0.04 0.61 -0.75 4.18 3.98 1zroA1 ILE 382 HB -0.04 0.09 0.20 -0.04 1.89 2.10 1zroA1 ILE 382 HG12 -0.19 -0.05 0.05 -0.04 1.49 1.26 1zroA1 ILE 382 HG13 -0.25 0.09 0.05 -0.04 1.21 1.06 1zroA1 ILE 382 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1zroA1 ILE 382 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.50 1zroA1 LEU 383 H -0.01 0.62 -0.10 -0.55 8.37 8.33 1zroA1 LEU 383 HA 0.04 0.00 0.39 -0.75 4.35 4.03 1zroA1 LEU 383 HB2 0.06 0.14 0.13 -0.04 1.64 1.94 1zroA1 LEU 383 HB3 0.20 -0.10 -0.03 -0.04 1.64 1.66 1zroA1 LEU 383 HG 0.06 0.16 0.04 -0.04 1.64 1.87 1zroA1 LEU 383 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.84 1zroA1 LEU 383 HD23 0.17 -0.03 -0.05 -0.04 0.89 0.94 1zroA1 LYS 384 H -0.04 0.68 -0.04 -0.55 8.42 8.46 1zroA1 LYS 384 HA 0.01 -0.03 0.38 -0.75 4.32 3.92 1zroA1 LYS 384 HB2 -0.19 0.08 0.09 -0.04 1.87 1.81 1zroA1 LYS 384 HB3 -0.11 0.09 0.09 -0.04 1.79 1.83 1zroA1 LYS 384 HG2 -0.18 0.05 -0.07 -0.04 1.46 1.22 1zroA1 LYS 384 HG3 -0.08 -0.04 -0.12 -0.04 1.46 1.19 1zroA1 LYS 384 HD2 -0.09 -0.04 -0.03 -0.04 1.69 1.48 1zroA1 LYS 384 HD3 -0.57 -0.02 -0.13 -0.04 1.68 0.92 1zroA1 LYS 384 HE2 -0.02 -0.13 -0.08 -0.04 2.99 2.72 1zroA1 LYS 384 HE3 -0.22 0.22 -0.09 -0.04 2.99 2.86 1zroA1 ARG 385 H -0.06 0.47 -0.36 -0.55 8.46 7.96 1zroA1 ARG 385 HA -0.04 -0.01 0.47 -0.75 4.34 4.00 1zroA1 ARG 385 HB2 -0.06 0.08 0.14 -0.04 1.90 2.02 1zroA1 ARG 385 HB3 -0.08 0.15 0.19 -0.04 1.80 2.03 1zroA1 ARG 385 HG2 -0.06 -0.04 -0.06 -0.04 1.67 1.47 1zroA1 ARG 385 HG3 -0.04 -0.09 0.04 -0.04 1.67 1.54 1zroA1 ARG 385 HD2 -0.06 -0.05 0.00 -0.04 3.22 3.07 1zroA1 ARG 385 HD3 -0.07 0.20 0.00 -0.04 3.22 3.31 1zroA1 LYS 386 H -0.12 0.62 -0.02 -0.55 8.42 8.35 1zroA1 LYS 386 HA -0.20 0.02 0.51 -0.75 4.32 3.89 1zroA1 LYS 386 HB2 -0.23 0.14 0.13 -0.04 1.87 1.87 1zroA1 LYS 386 HB3 -0.43 0.02 0.16 -0.04 1.79 1.51 1zroA1 LYS 386 HG2 -1.22 -0.08 -0.18 -0.04 1.46 -0.06 1zroA1 LYS 386 HG3 -0.37 -0.02 0.04 -0.04 1.46 1.07 1zroA1 LYS 386 HD2 -0.19 0.09 -0.06 -0.04 1.69 1.49 1zroA1 LYS 386 HD3 -0.33 -0.05 -0.06 -0.04 1.68 1.20 1zroA1 LYS 386 HE2 -0.04 -0.07 -0.07 -0.04 2.99 2.77 1zroA1 LYS 386 HE3 -0.22 -0.06 -0.05 -0.04 2.99 2.62 1zroA1 TYR 387 H -0.03 0.60 -0.31 -0.55 8.29 8.00 1zroA1 TYR 387 HA 0.01 0.07 0.75 -0.75 4.56 4.64 1zroA1 TYR 387 HB2 0.03 0.14 0.10 -0.04 3.06 3.29 1zroA1 TYR 387 HB3 0.03 -0.15 0.12 -0.04 2.98 2.95 1zroA1 TYR 387 HD2 0.02 0.06 -0.02 -0.04 7.15 7.18 1zroA1 TYR 387 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.75 1zroA1 LYS 388 H -0.00 0.36 -0.48 -0.55 8.42 7.75 1zroA1 LYS 388 HA 0.04 0.16 0.47 -0.75 4.32 4.23 1zroA1 LYS 388 HB2 0.00 -0.10 0.07 -0.04 1.87 1.80 1zroA1 LYS 388 HB3 -0.01 0.12 0.16 -0.04 1.79 2.02 1zroA1 LYS 388 HG2 -0.03 0.30 0.10 -0.04 1.46 1.79 1zroA1 LYS 388 HG3 0.00 -0.15 0.03 -0.04 1.46 1.30 1zroA1 LYS 388 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.56 1zroA1 LYS 388 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 1zroA1 LYS 388 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 1zroA1 LYS 388 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1zroA1 ASN 389 H 0.05 0.11 -0.17 -0.55 8.53 7.98 1zroA1 ASN 389 HA 0.03 0.12 0.51 -0.75 4.76 4.66 1zroA1 ASN 389 HB2 0.04 0.01 0.03 -0.04 2.88 2.93 1zroA1 ASN 389 HB3 0.03 -0.03 0.14 -0.04 2.79 2.88 1zroA1 ASN 389 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 1zroA1 ASN 389 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 1zroA1 LYS 390 H 0.10 0.42 -0.55 -0.55 8.42 7.83 1zroA1 LYS 390 HA 0.05 0.08 0.87 -0.75 4.32 4.56 1zroA1 LYS 390 HB2 0.10 0.16 0.04 -0.04 1.87 2.13 1zroA1 LYS 390 HB3 0.04 -0.13 0.10 -0.04 1.79 1.75 1zroA1 LYS 390 HG2 0.09 0.02 -0.23 -0.04 1.46 1.30 1zroA1 LYS 390 HG3 0.22 0.01 -0.08 -0.04 1.46 1.57 1zroA1 LYS 390 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.53 1zroA1 LYS 390 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.55 1zroA1 LYS 390 HE2 0.16 0.03 -0.05 -0.04 2.99 3.10 1zroA1 LYS 390 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 1zroA1 ASP 391 H 0.03 0.05 0.16 -0.55 8.40 8.10 1zroA1 ASP 391 HA 0.04 0.26 0.68 -0.75 4.63 4.86 1zroA1 ASP 391 HB2 0.01 -0.09 0.21 -0.04 2.71 2.80 1zroA1 ASP 391 HB3 0.02 0.12 0.13 -0.04 2.70 2.93 1zroA1 ASP 392 H 0.02 0.18 0.19 -0.55 8.40 8.24 1zroA1 ASP 392 HA 0.15 0.16 0.27 -0.75 4.63 4.45 1zroA1 ASP 392 HB2 -0.04 -0.02 0.12 -0.04 2.71 2.73 1zroA1 ASP 392 HB3 -0.22 0.05 0.03 -0.04 2.70 2.52 1zroA1 LYS 393 H -0.03 0.05 -0.15 -0.55 8.42 7.74 1zroA1 LYS 393 HA -0.08 0.19 0.57 -0.75 4.32 4.26 1zroA1 LYS 393 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.81 1zroA1 LYS 393 HB3 -0.02 0.06 0.02 -0.04 1.79 1.81 1zroA1 LYS 393 HG2 -0.04 -0.08 0.06 -0.04 1.46 1.36 1zroA1 LYS 393 HG3 -0.02 0.03 0.04 -0.04 1.46 1.46 1zroA1 LYS 393 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 1zroA1 LYS 393 HD3 -0.04 0.02 0.08 -0.04 1.68 1.69 1zroA1 LYS 393 HE2 -0.08 0.27 0.10 -0.04 2.99 3.24 1zroA1 LYS 393 HE3 -0.11 -0.13 -0.11 -0.04 2.99 2.60 1zroA1 GLU 394 H 0.01 0.13 -0.24 -0.55 8.60 7.95 1zroA1 GLU 394 HA -0.00 0.06 0.42 -0.75 4.29 4.02 1zroA1 GLU 394 HB2 0.01 0.17 0.12 -0.04 2.09 2.35 1zroA1 GLU 394 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1zroA1 GLU 394 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1zroA1 GLU 394 HG3 0.01 -0.11 0.07 -0.04 2.34 2.26 1zroA1 VAL 395 H 0.07 0.46 -0.07 -0.55 8.24 8.16 1zroA1 VAL 395 HA 0.03 0.03 0.31 -0.75 4.13 3.74 1zroA1 VAL 395 HB 0.34 -0.01 0.00 -0.04 2.12 2.41 1zroA1 VAL 395 HG13 0.19 0.01 -0.14 -0.04 0.97 0.98 1zroA1 VAL 395 HG23 0.15 0.06 -0.04 -0.04 0.95 1.07 1zroA1 CYS 396 H 0.05 0.49 -0.32 -0.55 8.50 8.17 1zroA1 CYS 396 HA 0.25 0.03 0.41 -0.75 4.58 4.51 1zroA1 CYS 396 HB2 -0.47 0.05 0.08 -0.04 2.97 2.59 1zroA1 CYS 396 HB3 -0.09 0.09 0.18 -0.04 2.97 3.11 1zroA1 LYS 397 H 0.05 0.44 -0.24 -0.55 8.42 8.11 1zroA1 LYS 397 HA 0.10 0.02 0.48 -0.75 4.32 4.17 1zroA1 LYS 397 HB2 0.03 0.18 0.18 -0.04 1.87 2.22 1zroA1 LYS 397 HB3 0.06 -0.07 0.00 -0.04 1.79 1.74 1zroA1 LYS 397 HG2 0.06 -0.03 0.06 -0.04 1.46 1.50 1zroA1 LYS 397 HG3 0.03 0.12 0.10 -0.04 1.46 1.68 1zroA1 LYS 397 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1zroA1 LYS 397 HD3 0.05 -0.05 0.03 -0.04 1.68 1.66 1zroA1 LYS 397 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1zroA1 LYS 397 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1zroA1 ILE 398 H 0.05 0.42 -0.20 -0.55 8.25 7.97 1zroA1 ILE 398 HA 0.06 -0.03 0.47 -0.75 4.18 3.93 1zroA1 ILE 398 HB -0.00 0.18 0.14 -0.04 1.89 2.17 1zroA1 ILE 398 HG12 -0.15 -0.08 0.00 -0.04 1.49 1.23 1zroA1 ILE 398 HG13 -0.09 0.04 0.03 -0.04 1.21 1.14 1zroA1 ILE 398 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1zroA1 ILE 398 HD13 -0.73 -0.01 -0.08 -0.04 0.88 0.02 1zroA1 ILE 399 H 0.16 0.65 -0.05 -0.55 8.25 8.46 1zroA1 ILE 399 HA 0.16 0.01 0.49 -0.75 4.18 4.08 1zroA1 ILE 399 HB 0.26 0.12 0.14 -0.04 1.89 2.37 1zroA1 ILE 399 HG12 0.17 0.11 0.02 -0.04 1.49 1.75 1zroA1 ILE 399 HG13 0.17 -0.01 -0.04 -0.04 1.21 1.30 1zroA1 ILE 399 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1zroA1 ILE 399 HD13 0.03 0.03 0.06 -0.04 0.88 0.95 1zroA1 ASN 400 H 0.22 0.60 -0.21 -0.55 8.53 8.60 1zroA1 ASN 400 HA 0.42 0.00 0.40 -0.75 4.76 4.82 1zroA1 ASN 400 HB2 0.17 0.17 0.17 -0.04 2.88 3.35 1zroA1 ASN 400 HB3 0.17 -0.08 0.00 -0.04 2.79 2.84 1zroA1 ASN 400 HD21 0.10 -0.04 -0.13 -0.04 7.03 6.93 1zroA1 ASN 400 HD22 0.09 -0.03 -0.07 -0.04 7.74 7.70 1zroA1 LYS 401 H 0.18 0.45 -0.29 -0.55 8.42 8.21 1zroA1 LYS 401 HA 0.19 0.01 0.45 -0.75 4.32 4.21 1zroA1 LYS 401 HB2 0.14 0.24 0.15 -0.04 1.87 2.36 1zroA1 LYS 401 HB3 0.18 -0.12 -0.04 -0.04 1.79 1.77 1zroA1 LYS 401 HG2 0.17 -0.07 0.02 -0.04 1.46 1.53 1zroA1 LYS 401 HG3 0.13 0.28 0.08 -0.04 1.46 1.92 1zroA1 LYS 401 HD2 0.09 0.03 0.03 -0.04 1.69 1.80 1zroA1 LYS 401 HD3 0.14 -0.09 -0.02 -0.04 1.68 1.67 1zroA1 LYS 401 HE2 0.07 0.04 -0.17 -0.04 2.99 2.89 1zroA1 LYS 401 HE3 0.08 -0.05 -0.03 -0.04 2.99 2.95 1zroA1 THR 402 H 0.20 0.45 -0.18 -0.55 8.28 8.20 1zroA1 THR 402 HA 0.16 -0.02 0.42 -0.75 4.39 4.19 1zroA1 THR 402 HB 0.17 0.16 0.14 -0.04 4.32 4.75 1zroA1 THR 402 HG23 0.14 -0.01 -0.10 -0.04 1.22 1.21 1zroA1 PHE 403 H 0.39 0.62 -0.12 -0.55 8.34 8.69 1zroA1 PHE 403 HA 0.22 0.02 0.41 -0.75 4.62 4.51 1zroA1 PHE 403 HB2 0.37 0.08 0.05 -0.04 3.15 3.61 1zroA1 PHE 403 HB3 0.35 0.10 0.11 -0.04 3.06 3.58 1zroA1 PHE 403 HD2 0.30 0.05 -0.14 -0.04 7.28 7.45 1zroA1 PHE 403 HE2 0.29 -0.02 -0.12 -0.04 7.38 7.49 1zroA1 PHE 403 HZ 0.32 0.01 -0.02 -0.04 7.32 7.59 1zroA1 ALA 404 H 0.28 0.50 -0.24 -0.55 8.40 8.39 1zroA1 ALA 404 HA -0.08 0.03 0.51 -0.75 4.34 4.04 1zroA1 ALA 404 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1zroA1 ASP 405 H 0.11 0.49 -0.21 -0.55 8.40 8.24 1zroA1 ASP 405 HA 0.01 -0.06 0.51 -0.75 4.63 4.35 1zroA1 ASP 405 HB2 0.15 0.19 0.19 -0.04 2.71 3.19 1zroA1 ASP 405 HB3 0.18 -0.06 -0.02 -0.04 2.70 2.75 1zroA1 ILE 406 H 0.00 0.67 -0.08 -0.55 8.25 8.30 1zroA1 ILE 406 HA -0.01 -0.02 0.42 -0.75 4.18 3.82 1zroA1 ILE 406 HB -0.02 0.15 0.14 -0.04 1.89 2.12 1zroA1 ILE 406 HG12 0.10 -0.05 -0.01 -0.04 1.49 1.49 1zroA1 ILE 406 HG13 0.09 0.04 0.03 -0.04 1.21 1.33 1zroA1 ILE 406 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 1zroA1 ILE 406 HD13 0.15 0.00 -0.09 -0.04 0.88 0.90 1zroA1 ARG 407 H -0.43 0.53 -0.26 -0.55 8.46 7.75 1zroA1 ARG 407 HA -1.58 0.01 0.44 -0.75 4.34 2.46 1zroA1 ARG 407 HB2 -0.98 0.06 0.10 -0.04 1.90 1.04 1zroA1 ARG 407 HB3 -0.52 0.16 0.16 -0.04 1.80 1.55 1zroA1 ARG 407 HG2 -0.67 -0.04 -0.20 -0.04 1.67 0.72 1zroA1 ARG 407 HG3 -2.00 -0.04 0.01 -0.04 1.67 -0.40 1zroA1 ARG 407 HD2 -0.17 -0.03 -0.04 -0.04 3.22 2.93 1zroA1 ARG 407 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 1zroA1 ASP 408 H -0.30 0.52 -0.19 -0.55 8.40 7.89 1zroA1 ASP 408 HA -0.28 0.01 0.44 -0.75 4.63 4.04 1zroA1 ASP 408 HB2 -0.20 0.17 0.18 -0.04 2.71 2.82 1zroA1 ASP 408 HB3 -0.27 -0.14 -0.21 -0.04 2.70 2.05 1zroA1 ILE 409 H -0.13 0.63 -0.13 -0.55 8.25 8.08 1zroA1 ILE 409 HA -0.03 -0.07 0.42 -0.75 4.18 3.75 1zroA1 ILE 409 HB 0.00 0.14 0.16 -0.04 1.89 2.15 1zroA1 ILE 409 HG12 0.09 -0.07 -0.02 -0.04 1.49 1.44 1zroA1 ILE 409 HG13 0.04 0.09 -0.00 -0.04 1.21 1.29 1zroA1 ILE 409 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 1zroA1 ILE 409 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.83 1zroA1 ILE 410 H -0.13 0.59 -0.07 -0.55 8.25 8.09 1zroA1 ILE 410 HA 0.09 0.03 0.44 -0.75 4.18 3.99 1zroA1 ILE 410 HB -0.19 0.11 0.12 -0.04 1.89 1.89 1zroA1 ILE 410 HG12 0.30 -0.04 -0.00 -0.04 1.49 1.71 1zroA1 ILE 410 HG13 0.10 -0.04 0.03 -0.04 1.21 1.26 1zroA1 ILE 410 HG23 0.30 -0.02 -0.10 -0.04 0.93 1.07 1zroA1 ILE 410 HD13 0.22 0.00 -0.07 -0.04 0.88 1.00 1zroA1 GLY 411 H -0.23 0.45 -0.24 -0.55 8.43 7.86 1zroA1 GLY 411 HA2 -0.06 0.05 0.42 -0.51 4.01 3.90 1zroA1 GLY 411 HA3 -0.17 -0.02 0.30 -0.51 4.01 3.61 1zroA1 GLY 412 H -0.06 0.35 -0.64 -0.55 8.43 7.54 1zroA1 GLY 412 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1zroA1 GLY 412 HA3 -0.02 0.04 0.47 -0.51 4.01 3.99 1zroA1 THR 413 H -0.12 0.41 -0.16 -0.55 8.28 7.86 1zroA1 THR 413 HA -0.09 0.20 0.74 -0.75 4.39 4.49 1zroA1 THR 413 HB -0.17 -0.12 0.12 -0.04 4.32 4.11 1zroA1 THR 413 HG23 -0.07 0.04 -0.12 -0.04 1.22 1.03 1zroA1 ASP 414 H -0.12 0.21 -0.27 -0.55 8.40 7.67 1zroA1 ASP 414 HA -0.45 0.00 0.44 -0.75 4.63 3.87 1zroA1 ASP 414 HB2 -0.09 -0.01 -0.33 -0.04 2.71 2.25 1zroA1 ASP 414 HB3 -0.02 0.06 -0.10 -0.04 2.70 2.61 1zroA1 TYR 415 H -0.53 0.09 0.12 -0.55 8.29 7.43 1zroA1 TYR 415 HA 0.07 0.16 0.29 -0.75 4.56 4.32 1zroA1 TYR 415 HB2 0.22 0.00 -0.04 -0.04 3.06 3.20 1zroA1 TYR 415 HB3 0.18 0.00 0.05 -0.04 2.98 3.17 1zroA1 TYR 415 HD2 -0.42 0.05 -0.06 -0.04 7.15 6.67 1zroA1 TYR 415 HE2 -0.22 -0.04 -0.10 -0.04 6.85 6.45 1zroA1 TRP 416 H 0.57 0.05 -0.28 -0.55 7.97 7.76 1zroA1 TRP 416 HA 0.23 0.17 0.68 -0.75 4.62 4.95 1zroA1 TRP 416 HB2 0.38 -0.02 0.00 -0.04 3.23 3.55 1zroA1 TRP 416 HB3 0.22 0.01 0.11 -0.04 3.23 3.54 1zroA1 TRP 416 HD1 0.07 0.03 0.01 -0.04 7.22 7.28 1zroA1 TRP 416 HE1 0.03 0.05 0.02 -0.04 10.20 10.26 1zroA1 TRP 416 HE3 0.19 -0.01 -0.08 -0.04 7.59 7.65 1zroA1 TRP 416 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 1zroA1 TRP 416 HZ3 0.10 0.18 -0.06 -0.04 7.13 7.31 1zroA1 TRP 416 HH2 0.05 -0.00 -0.24 -0.04 7.19 6.96 1zroA1 ASN 417 H -0.01 0.48 -0.26 -0.55 8.53 8.19 1zroA1 ASN 417 HA -0.07 0.07 0.35 -0.75 4.76 4.36 1zroA1 ASN 417 HB2 0.01 0.00 -0.05 -0.04 2.88 2.80 1zroA1 ASN 417 HB3 -0.05 0.00 0.14 -0.04 2.79 2.84 1zroA1 ASN 417 HD21 -0.08 0.00 -0.04 -0.04 7.03 6.87 1zroA1 ASN 417 HD22 -0.04 0.00 -0.00 -0.04 7.74 7.65 1zroA1 ASP 418 H -0.31 0.37 0.01 -0.55 8.40 7.93 1zroA1 ASP 418 HA -0.25 0.23 0.38 -0.75 4.63 4.24 1zroA1 ASP 418 HB2 -0.18 -0.01 0.24 -0.04 2.71 2.71 1zroA1 ASP 418 HB3 -0.84 0.09 0.05 -0.04 2.70 1.95 1zroA1 LEU 419 H -0.00 0.24 0.18 -0.55 8.37 8.24 1zroA1 LEU 419 HA -0.22 0.09 0.41 -0.75 4.35 3.89 1zroA1 LEU 419 HB2 0.16 0.02 0.17 -0.04 1.64 1.95 1zroA1 LEU 419 HB3 0.03 0.00 0.17 -0.04 1.64 1.80 1zroA1 LEU 419 HG -0.00 0.01 -0.15 -0.04 1.64 1.45 1zroA1 LEU 419 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 1zroA1 LEU 419 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1zroA1 SER 420 H -0.01 0.13 -0.07 -0.55 8.46 7.97 1zroA1 SER 420 HA -0.01 0.08 0.42 -0.75 4.49 4.22 1zroA1 SER 420 HB2 0.05 0.01 0.07 -0.04 3.95 4.03 1zroA1 SER 420 HB3 0.05 0.06 -0.02 -0.04 3.93 3.98 1zroA1 ASN 421 H -0.02 0.07 -0.26 -0.55 8.53 7.78 1zroA1 ASN 421 HA 0.04 0.07 0.44 -0.75 4.76 4.55 1zroA1 ASN 421 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 1zroA1 ASN 421 HB3 -0.06 0.08 0.10 -0.04 2.79 2.86 1zroA1 ASN 421 HD21 0.05 -0.05 -0.18 -0.04 7.03 6.80 1zroA1 ASN 421 HD22 0.10 0.32 -0.19 -0.04 7.74 7.93 1zroA1 ARG 422 H -0.11 0.50 -0.21 -0.55 8.46 8.09 1zroA1 ARG 422 HA -0.08 0.03 0.31 -0.75 4.34 3.85 1zroA1 ARG 422 HB2 -0.22 0.00 0.13 -0.04 1.90 1.76 1zroA1 ARG 422 HB3 -0.18 0.00 -0.01 -0.04 1.80 1.57 1zroA1 ARG 422 HG2 -0.20 0.00 -0.04 -0.04 1.67 1.38 1zroA1 ARG 422 HG3 -0.21 0.00 -0.13 -0.04 1.67 1.29 1zroA1 ARG 422 HD2 -0.76 0.00 -0.23 -0.04 3.22 2.18 1zroA1 ARG 422 HD3 -0.68 0.00 -0.07 -0.04 3.22 2.43 1zroA1 LYS 423 H -0.06 0.53 -0.14 -0.55 8.42 8.19 1zroA1 LYS 423 HA -0.04 0.03 0.50 -0.75 4.32 4.05 1zroA1 LYS 423 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 1zroA1 LYS 423 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.67 1zroA1 LYS 423 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.38 1zroA1 LYS 423 HG3 -0.05 0.03 0.03 -0.04 1.46 1.43 1zroA1 LYS 423 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1zroA1 LYS 423 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.49 1zroA1 LYS 423 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1zroA1 LYS 423 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1zroA1 LEU 424 H 0.01 0.53 -0.14 -0.55 8.37 8.22 1zroA1 LEU 424 HA 0.03 0.03 0.46 -0.75 4.35 4.12 1zroA1 LEU 424 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 1zroA1 LEU 424 HB3 0.07 0.08 0.14 -0.04 1.64 1.89 1zroA1 LEU 424 HG 0.14 -0.02 -0.21 -0.04 1.64 1.50 1zroA1 LEU 424 HD13 0.18 0.00 0.02 -0.04 0.93 1.09 1zroA1 LEU 424 HD23 0.15 -0.00 -0.07 -0.04 0.89 0.93 1zroA1 VAL 425 H 0.02 0.59 -0.04 -0.55 8.24 8.26 1zroA1 VAL 425 HA 0.07 0.06 0.54 -0.75 4.13 4.04 1zroA1 VAL 425 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1zroA1 VAL 425 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1zroA1 VAL 425 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 1zroA1 GLY 426 H -0.01 0.50 -0.24 -0.55 8.43 8.13 1zroA1 GLY 426 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.86 1zroA1 GLY 426 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 1zroA1 LYS 427 H -0.00 0.64 -0.11 -0.55 8.42 8.39 1zroA1 LYS 427 HA -0.02 -0.03 0.38 -0.75 4.32 3.89 1zroA1 LYS 427 HB2 -0.02 0.09 0.12 -0.04 1.87 2.03 1zroA1 LYS 427 HB3 0.01 0.09 0.13 -0.04 1.79 1.97 1zroA1 LYS 427 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.35 1zroA1 LYS 427 HG3 -0.01 -0.07 -0.18 -0.04 1.46 1.17 1zroA1 LYS 427 HD2 0.00 0.07 -0.50 -0.04 1.69 1.22 1zroA1 LYS 427 HD3 -0.02 -0.14 -0.03 -0.04 1.68 1.46 1zroA1 LYS 427 HE2 -0.03 -0.08 -0.06 -0.04 2.99 2.78 1zroA1 LYS 427 HE3 -0.04 0.21 -0.04 -0.04 2.99 3.08 1zroA1 ILE 428 H 0.03 0.56 -0.17 -0.55 8.25 8.12 1zroA1 ILE 428 HA -0.10 -0.03 0.42 -0.75 4.18 3.71 1zroA1 ILE 428 HB 0.09 0.15 0.18 -0.04 1.89 2.27 1zroA1 ILE 428 HG12 0.13 -0.09 0.01 -0.04 1.49 1.49 1zroA1 ILE 428 HG13 0.11 0.11 0.09 -0.04 1.21 1.48 1zroA1 ILE 428 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1zroA1 ILE 428 HD13 0.27 -0.02 -0.05 -0.04 0.88 1.04 1zroA1 ASN 429 H 0.02 0.62 -0.16 -0.55 8.53 8.47 1zroA1 ASN 429 HA 0.07 -0.02 0.35 -0.75 4.76 4.41 1zroA1 ASN 429 HB2 -0.00 0.19 0.13 -0.04 2.88 3.15 1zroA1 ASN 429 HB3 -0.00 -0.12 0.01 -0.04 2.79 2.64 1zroA1 ASN 429 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.88 1zroA1 ASN 429 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.61 1zroA1 THR 430 H -0.05 0.45 -0.31 -0.55 8.28 7.81 1zroA1 THR 430 HA -0.09 0.04 0.50 -0.75 4.39 4.09 1zroA1 THR 430 HB -0.06 -0.06 0.15 -0.04 4.32 4.31 1zroA1 THR 430 HG23 -0.04 0.07 0.08 -0.04 1.22 1.29 1zroA1 ASN 431 H -0.18 0.51 -0.45 -0.55 8.53 7.86 1zroA1 ASN 431 HA -0.23 0.10 0.66 -0.75 4.76 4.53 1zroA1 ASN 431 HB2 -0.17 0.27 0.09 -0.04 2.88 3.03 1zroA1 ASN 431 HB3 -0.19 -0.10 0.10 -0.04 2.79 2.56 1zroA1 ASN 431 HD21 -0.10 -0.04 -0.09 -0.04 7.03 6.76 1zroA1 ASN 431 HD22 -0.15 0.31 0.16 -0.04 7.74 8.01 1zroA1 SER 432 H -0.49 0.44 -0.34 -0.55 8.46 7.52 1zroA1 SER 432 HA -2.07 -0.04 0.41 -0.75 4.49 2.03 1zroA1 SER 432 HB2 -0.37 0.04 0.15 -0.04 3.95 3.73 1zroA1 SER 432 HB3 -0.27 0.09 0.09 -0.04 3.93 3.81 1zroA1 ASN 433 H -0.72 0.07 0.20 -0.55 8.53 7.53 1zroA1 ASN 433 HA -0.24 0.21 0.64 -0.75 4.76 4.62 1zroA1 ASN 433 HB2 -0.16 -0.03 0.13 -0.04 2.88 2.78 1zroA1 ASN 433 HB3 -0.16 0.05 0.10 -0.04 2.79 2.74 1zroA1 ASN 433 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1zroA1 ASN 433 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 1zroA1 TYR 434 H -0.28 0.02 -0.32 -0.55 8.29 7.15 1zroA1 TYR 434 HA -0.04 0.09 0.52 -0.75 4.56 4.38 1zroA1 TYR 434 HB2 -0.03 0.05 -0.04 -0.04 3.06 3.00 1zroA1 TYR 434 HB3 -0.01 -0.07 0.00 -0.04 2.98 2.86 1zroA1 TYR 434 HD2 0.04 0.03 -0.04 -0.04 7.15 7.14 1zroA1 TYR 434 HE2 0.12 0.02 -0.01 -0.04 6.85 6.93 1zroA1 VAL 435 H 0.04 0.09 0.14 -0.55 8.24 7.97 1zroA1 VAL 435 HA -0.07 0.14 0.35 -0.75 4.13 3.80 1zroA1 VAL 435 HB -0.11 0.03 0.13 -0.04 2.12 2.13 1zroA1 VAL 435 HG13 -0.52 -0.01 -0.00 -0.04 0.97 0.39 1zroA1 VAL 435 HG23 -0.18 0.01 0.01 -0.04 0.95 0.75 1zroA1 HIS 436 H -0.06 0.01 -0.13 -0.55 8.41 7.69 1zroA1 HIS 436 HA 0.01 0.20 0.89 -0.75 4.63 4.97 1zroA1 HIS 436 HB2 -0.01 -0.06 0.08 -0.04 3.26 3.23 1zroA1 HIS 436 HB3 -0.00 0.02 -0.08 -0.04 3.20 3.10 1zroA1 HIS 436 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1zroA1 HIS 436 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.69 1zroA1 ARG 437 H 0.10 0.25 0.09 -0.55 8.46 8.34 1zroA1 ARG 437 HA 0.06 0.08 0.71 -0.75 4.34 4.43 1zroA1 ARG 437 HB2 0.03 -0.01 0.20 -0.04 1.90 2.07 1zroA1 ARG 437 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 1zroA1 ARG 437 HG2 0.00 0.09 -0.12 -0.04 1.67 1.61 1zroA1 ARG 437 HG3 -0.02 0.01 0.01 -0.04 1.67 1.64 1zroA1 ARG 437 HD2 -0.02 -0.07 -0.07 -0.04 3.22 3.02 1zroA1 ARG 437 HD3 -0.08 0.12 -0.02 -0.04 3.22 3.20 1zroA1 ASN 438 H 0.06 0.22 0.17 -0.55 8.53 8.43 1zroA1 ASN 438 HA 0.02 0.22 0.32 -0.75 4.76 4.57 1zroA1 ASN 438 HB2 0.00 -0.09 0.19 -0.04 2.88 2.95 1zroA1 ASN 438 HB3 0.01 0.20 0.06 -0.04 2.79 3.01 1zroA1 ASN 438 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 1zroA1 ASN 438 HD22 -0.01 0.09 -0.14 -0.04 7.74 7.64 1zroA1 LYS 439 H 0.01 0.23 0.15 -0.55 8.42 8.25 1zroA1 LYS 439 HA 0.03 0.12 0.33 -0.75 4.32 4.05 1zroA1 LYS 439 HB2 0.01 0.00 0.15 -0.04 1.87 1.98 1zroA1 LYS 439 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 1zroA1 LYS 439 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1zroA1 LYS 439 HG3 0.01 -0.05 0.09 -0.04 1.46 1.46 1zroA1 LYS 439 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 1zroA1 LYS 439 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1zroA1 LYS 439 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1zroA1 LYS 439 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1zroA1 GLN 440 H 0.01 0.07 -0.10 -0.55 8.47 7.91 1zroA1 GLN 440 HA 0.02 0.13 0.44 -0.75 4.36 4.20 1zroA1 GLN 440 HB2 0.00 0.05 0.09 -0.04 2.15 2.25 1zroA1 GLN 440 HB3 0.00 -0.07 0.07 -0.04 2.02 1.98 1zroA1 GLN 440 HG2 -0.02 0.01 -0.32 -0.04 2.40 2.03 1zroA1 GLN 440 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.36 1zroA1 GLN 440 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 1zroA1 GLN 440 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1zroA1 ASN 441 H 0.04 0.06 -0.18 -0.55 8.53 7.89 1zroA1 ASN 441 HA 0.00 0.08 0.49 -0.75 4.76 4.57 1zroA1 ASN 441 HB2 0.08 -0.09 0.21 -0.04 2.88 3.03 1zroA1 ASN 441 HB3 0.16 0.02 0.07 -0.04 2.79 3.00 1zroA1 ASN 441 HD21 0.02 -0.07 0.02 -0.04 7.03 6.97 1zroA1 ASN 441 HD22 0.08 0.72 0.14 -0.04 7.74 8.64 1zroA1 ASP 442 H 0.10 0.60 0.01 -0.55 8.40 8.57 1zroA1 ASP 442 HA 0.21 0.02 0.48 -0.75 4.63 4.58 1zroA1 ASP 442 HB2 0.08 0.04 0.13 -0.04 2.71 2.91 1zroA1 ASP 442 HB3 0.10 0.02 0.03 -0.04 2.70 2.82 1zroA1 LYS 443 H 0.09 0.56 -0.11 -0.55 8.42 8.41 1zroA1 LYS 443 HA 0.09 0.08 0.45 -0.75 4.32 4.19 1zroA1 LYS 443 HB2 0.04 0.03 0.15 -0.04 1.87 2.06 1zroA1 LYS 443 HB3 0.06 0.10 0.20 -0.04 1.79 2.11 1zroA1 LYS 443 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 1zroA1 LYS 443 HG3 0.05 -0.04 -0.23 -0.04 1.46 1.19 1zroA1 LYS 443 HD2 0.03 -0.08 0.12 -0.04 1.69 1.72 1zroA1 LYS 443 HD3 0.02 0.07 0.07 -0.04 1.68 1.80 1zroA1 LYS 443 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1zroA1 LYS 443 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.87 1zroA1 LEU 444 H 0.14 0.37 -0.19 -0.55 8.37 8.14 1zroA1 LEU 444 HA 0.12 0.02 0.46 -0.75 4.35 4.19 1zroA1 LEU 444 HB2 0.09 0.12 0.23 -0.04 1.64 2.04 1zroA1 LEU 444 HB3 0.29 0.03 0.07 -0.04 1.64 1.98 1zroA1 LEU 444 HG 0.05 0.00 0.05 -0.04 1.64 1.70 1zroA1 LEU 444 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1zroA1 LEU 444 HD23 0.13 -0.01 0.03 -0.04 0.89 0.99 1zroA1 PHE 445 H 0.45 0.64 0.00 -0.55 8.34 8.89 1zroA1 PHE 445 HA 0.13 -0.03 0.54 -0.75 4.62 4.50 1zroA1 PHE 445 HB2 -0.04 -0.10 0.17 -0.04 3.15 3.13 1zroA1 PHE 445 HB3 0.08 0.17 0.24 -0.04 3.06 3.50 1zroA1 PHE 445 HD2 -0.12 0.01 -0.02 -0.04 7.28 7.11 1zroA1 PHE 445 HE2 -0.24 0.09 -0.08 -0.04 7.38 7.11 1zroA1 PHE 445 HZ -0.51 -0.02 -0.09 -0.04 7.32 6.65 1zroA1 ARG 446 H 0.18 0.63 -0.11 -0.55 8.46 8.60 1zroA1 ARG 446 HA -0.06 -0.03 0.34 -0.75 4.34 3.84 1zroA1 ARG 446 HB2 0.11 0.08 0.14 -0.04 1.90 2.18 1zroA1 ARG 446 HB3 0.15 0.10 0.03 -0.04 1.80 2.04 1zroA1 ARG 446 HG2 0.19 -0.10 -0.05 -0.04 1.67 1.67 1zroA1 ARG 446 HG3 0.22 0.15 0.01 -0.04 1.67 2.01 1zroA1 ARG 446 HD2 0.15 0.01 0.08 -0.04 3.22 3.42 1zroA1 ARG 446 HD3 0.12 -0.07 -0.01 -0.04 3.22 3.21 1zroA1 ASP 447 H 0.09 0.57 -0.13 -0.55 8.40 8.38 1zroA1 ASP 447 HA 0.12 0.02 0.51 -0.75 4.63 4.53 1zroA1 ASP 447 HB2 0.09 0.08 0.21 -0.04 2.71 3.05 1zroA1 ASP 447 HB3 0.09 -0.07 0.03 -0.04 2.70 2.70 1zroA1 GLU 448 H 0.09 0.64 -0.02 -0.55 8.60 8.76 1zroA1 GLU 448 HA 0.08 0.00 0.58 -0.75 4.29 4.20 1zroA1 GLU 448 HB2 0.05 0.13 0.21 -0.04 2.09 2.44 1zroA1 GLU 448 HB3 0.08 -0.06 0.02 -0.04 1.99 1.98 1zroA1 GLU 448 HG2 0.11 -0.05 0.05 -0.04 2.34 2.41 1zroA1 GLU 448 HG3 0.13 0.06 0.09 -0.04 2.34 2.59 1zroA1 TRP 449 H -0.02 0.69 -0.08 -0.55 7.97 8.01 1zroA1 TRP 449 HA -0.15 -0.01 0.47 -0.75 4.62 4.18 1zroA1 TRP 449 HB2 -0.79 0.06 0.09 -0.04 3.23 2.55 1zroA1 TRP 449 HB3 -0.28 0.12 0.10 -0.04 3.23 3.13 1zroA1 TRP 449 HD1 -0.07 -0.01 0.04 -0.04 7.22 7.14 1zroA1 TRP 449 HE1 0.02 -0.04 -0.03 -0.04 10.20 10.11 1zroA1 TRP 449 HE3 0.01 0.08 -0.05 -0.04 7.59 7.59 1zroA1 TRP 449 HZ2 0.07 -0.04 -0.01 -0.04 7.44 7.41 1zroA1 TRP 449 HZ3 0.12 0.02 -0.05 -0.04 7.13 7.17 1zroA1 TRP 449 HH2 0.11 0.03 -0.21 -0.04 7.19 7.08 1zroA1 TRP 450 H 0.25 0.61 -0.16 -0.55 7.97 8.13 1zroA1 TRP 450 HA -0.34 -0.03 0.40 -0.75 4.62 3.90 1zroA1 TRP 450 HB2 -0.07 0.06 0.09 -0.04 3.23 3.27 1zroA1 TRP 450 HB3 -0.05 0.15 0.15 -0.04 3.23 3.44 1zroA1 TRP 450 HD1 -0.04 0.04 -0.13 -0.04 7.22 7.05 1zroA1 TRP 450 HE1 -0.02 0.00 -0.06 -0.04 10.20 10.08 1zroA1 TRP 450 HE3 -0.21 0.02 -0.02 -0.04 7.59 7.34 1zroA1 TRP 450 HZ2 -0.24 0.03 -0.02 -0.04 7.44 7.16 1zroA1 TRP 450 HZ3 -0.17 0.02 -0.12 -0.04 7.13 6.82 1zroA1 TRP 450 HH2 -0.56 0.04 -0.06 -0.04 7.19 6.57 1zroA1 LYS 451 H 0.07 0.43 -0.23 -0.55 8.42 8.13 1zroA1 LYS 451 HA -0.20 -0.01 0.41 -0.75 4.32 3.77 1zroA1 LYS 451 HB2 0.01 0.18 0.17 -0.04 1.87 2.19 1zroA1 LYS 451 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 1zroA1 LYS 451 HG2 0.07 -0.06 0.05 -0.04 1.46 1.48 1zroA1 LYS 451 HG3 0.13 0.19 0.12 -0.04 1.46 1.86 1zroA1 LYS 451 HD2 0.07 0.01 0.03 -0.04 1.69 1.75 1zroA1 LYS 451 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 1zroA1 LYS 451 HE2 0.10 0.02 -0.02 -0.04 2.99 3.05 1zroA1 LYS 451 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1zroA1 VAL 452 H -0.12 0.37 -0.26 -0.55 8.24 7.68 1zroA1 VAL 452 HA -0.11 0.00 0.46 -0.75 4.13 3.73 1zroA1 VAL 452 HB -0.12 0.20 0.23 -0.04 2.12 2.40 1zroA1 VAL 452 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1zroA1 VAL 452 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 1zroA1 ILE 453 H -0.57 0.48 -0.08 -0.55 8.25 7.53 1zroA1 ILE 453 HA -0.33 0.11 0.55 -0.75 4.18 3.77 1zroA1 ILE 453 HB -0.48 -0.09 0.08 -0.04 1.89 1.37 1zroA1 ILE 453 HG12 -1.07 0.20 -0.03 -0.04 1.49 0.55 1zroA1 ILE 453 HG13 -0.80 0.03 -0.16 -0.04 1.21 0.24 1zroA1 ILE 453 HG23 -0.81 0.02 -0.04 -0.04 0.93 0.06 1zroA1 ILE 453 HD13 -1.05 -0.02 -0.08 -0.04 0.88 -0.31 1zroA1 LYS 454 H -0.74 0.56 -0.09 -0.55 8.42 7.59 1zroA1 LYS 454 HA -1.01 -0.02 0.25 -0.75 4.32 2.79 1zroA1 LYS 454 HB2 -0.62 -0.07 0.05 -0.04 1.87 1.19 1zroA1 LYS 454 HB3 -2.36 0.14 0.08 -0.04 1.79 -0.39 1zroA1 LYS 454 HG2 -0.47 0.22 0.10 -0.04 1.46 1.27 1zroA1 LYS 454 HG3 -0.26 -0.07 -0.12 -0.04 1.46 0.98 1zroA1 LYS 454 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1zroA1 LYS 454 HD3 -0.36 -0.01 -0.09 -0.04 1.68 1.18 1zroA1 LYS 454 HE2 -0.12 0.12 0.07 -0.04 2.99 3.02 1zroA1 LYS 454 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.82 1zroA1 LYS 455 H -0.23 0.24 -0.20 -0.55 8.42 7.68 1zroA1 LYS 455 HA 0.02 0.06 0.53 -0.75 4.32 4.19 1zroA1 LYS 455 HB2 -0.08 0.06 0.10 -0.04 1.87 1.91 1zroA1 LYS 455 HB3 -0.06 0.02 0.02 -0.04 1.79 1.74 1zroA1 LYS 455 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 1zroA1 LYS 455 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1zroA1 LYS 455 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.60 1zroA1 LYS 455 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1zroA1 LYS 455 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1zroA1 LYS 455 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1zroA1 ASP 456 H -0.12 0.18 -0.10 -0.55 8.40 7.82 1zroA1 ASP 456 HA -0.06 0.06 0.47 -0.75 4.63 4.35 1zroA1 ASP 456 HB2 -0.14 0.16 0.16 -0.04 2.71 2.86 1zroA1 ASP 456 HB3 -0.08 -0.02 -0.04 -0.04 2.70 2.52 1zroA1 VAL 457 H -0.12 0.48 -0.14 -0.55 8.24 7.91 1zroA1 VAL 457 HA 0.05 0.02 0.35 -0.75 4.13 3.79 1zroA1 VAL 457 HB 0.07 0.06 0.08 -0.04 2.12 2.29 1zroA1 VAL 457 HG13 0.42 -0.01 -0.13 -0.04 0.97 1.21 1zroA1 VAL 457 HG23 -0.09 0.05 -0.09 -0.04 0.95 0.77 1zroA1 TRP 458 H 0.29 0.60 -0.11 -0.55 7.97 8.21 1zroA1 TRP 458 HA -0.14 0.00 0.40 -0.75 4.62 4.13 1zroA1 TRP 458 HB2 -0.35 -0.02 0.11 -0.04 3.23 2.94 1zroA1 TRP 458 HB3 -0.11 0.09 0.18 -0.04 3.23 3.34 1zroA1 TRP 458 HD1 -0.07 0.04 -0.10 -0.04 7.22 7.05 1zroA1 TRP 458 HE1 -0.05 0.10 0.04 -0.04 10.20 10.24 1zroA1 TRP 458 HE3 -1.48 0.01 -0.03 -0.04 7.59 6.05 1zroA1 TRP 458 HZ2 -0.06 0.09 -0.71 -0.04 7.44 6.72 1zroA1 TRP 458 HZ3 -0.23 0.00 -0.15 -0.04 7.13 6.72 1zroA1 TRP 458 HH2 -0.05 0.01 -0.26 -0.04 7.19 6.86 1zroA1 ASN 459 H 0.05 0.58 -0.15 -0.55 8.53 8.46 1zroA1 ASN 459 HA -0.16 0.01 0.37 -0.75 4.76 4.23 1zroA1 ASN 459 HB2 -0.04 0.03 0.20 -0.04 2.88 3.03 1zroA1 ASN 459 HB3 -0.05 0.02 -0.01 -0.04 2.79 2.70 1zroA1 ASN 459 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.90 1zroA1 ASN 459 HD22 -0.01 -0.04 -0.09 -0.04 7.74 7.56 1zroA1 VAL 460 H -0.09 0.61 -0.09 -0.55 8.24 8.12 1zroA1 VAL 460 HA -0.15 0.07 0.32 -0.75 4.13 3.61 1zroA1 VAL 460 HB -0.14 -0.03 0.03 -0.04 2.12 1.94 1zroA1 VAL 460 HG13 -0.15 0.03 0.01 -0.04 0.97 0.83 1zroA1 VAL 460 HG23 -0.04 0.01 0.04 -0.04 0.95 0.92 1zroA1 ILE 461 H -0.11 0.50 -0.17 -0.55 8.25 7.92 1zroA1 ILE 461 HA -0.06 0.09 0.32 -0.75 4.18 3.78 1zroA1 ILE 461 HB 0.10 0.03 0.09 -0.04 1.89 2.06 1zroA1 ILE 461 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1zroA1 ILE 461 HG13 0.05 0.12 0.09 -0.04 1.21 1.42 1zroA1 ILE 461 HG23 -0.19 0.01 -0.07 -0.04 0.93 0.64 1zroA1 ILE 461 HD13 0.26 -0.03 -0.04 -0.04 0.88 1.03 1zroA1 SER 462 H -0.45 0.45 -0.34 -0.55 8.46 7.57 1zroA1 SER 462 HA -0.20 0.08 0.73 -0.75 4.49 4.34 1zroA1 SER 462 HB2 -0.25 -0.07 0.13 -0.04 3.95 3.71 1zroA1 SER 462 HB3 -1.47 -0.08 -0.01 -0.04 3.93 2.33 1zroA1 TRP 463 H 0.04 0.33 -0.39 -0.55 7.97 7.40 1zroA1 TRP 463 HA -0.10 0.08 0.32 -0.75 4.62 4.16 1zroA1 TRP 463 HB2 -0.14 0.12 0.14 -0.04 3.23 3.31 1zroA1 TRP 463 HB3 -0.13 0.03 0.00 -0.04 3.23 3.09 1zroA1 TRP 463 HD1 -0.07 -0.03 -0.02 -0.04 7.22 7.05 1zroA1 TRP 463 HE1 -0.04 -0.06 -0.13 -0.04 10.20 9.94 1zroA1 TRP 463 HE3 -0.09 0.07 -0.07 -0.04 7.59 7.45 1zroA1 TRP 463 HZ2 -0.03 -0.07 -0.10 -0.04 7.44 7.19 1zroA1 TRP 463 HZ3 -0.05 0.07 -0.11 -0.04 7.13 7.00 1zroA1 TRP 463 HH2 -0.03 -0.12 -0.03 -0.04 7.19 6.96 1zroA1 VAL 464 H -0.15 0.11 -0.42 -0.55 8.24 7.23 1zroA1 VAL 464 HA -0.22 0.19 0.33 -0.75 4.13 3.68 1zroA1 VAL 464 HB -0.44 -0.08 -0.09 -0.04 2.12 1.47 1zroA1 VAL 464 HG13 -0.15 0.06 -0.14 -0.04 0.97 0.69 1zroA1 VAL 464 HG23 -0.77 0.01 -0.11 -0.04 0.95 0.04 1zroA1 PHE 465 H -0.22 0.38 -0.45 -0.55 8.34 7.50 1zroA1 PHE 465 HA -0.11 0.02 0.69 -0.75 4.62 4.46 1zroA1 PHE 465 HB2 -0.09 0.19 0.03 -0.04 3.15 3.24 1zroA1 PHE 465 HB3 -0.07 -0.16 0.00 -0.04 3.06 2.80 1zroA1 PHE 465 HD2 -0.07 0.08 0.01 -0.04 7.28 7.26 1zroA1 PHE 465 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.24 1zroA1 PHE 465 HZ 0.01 -0.07 -0.36 -0.04 7.32 6.86 1zroA1 LYS 466 H -0.02 0.09 0.13 -0.55 8.42 8.06 1zroA1 LYS 466 HA -0.24 0.22 0.27 -0.75 4.32 3.82 1zroA1 LYS 466 HB2 -0.10 0.05 0.07 -0.04 1.87 1.85 1zroA1 LYS 466 HB3 -0.11 0.00 0.10 -0.04 1.79 1.74 1zroA1 LYS 466 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.43 1zroA1 LYS 466 HG3 -0.01 -0.12 0.12 -0.04 1.46 1.40 1zroA1 LYS 466 HD2 -0.03 -0.01 -0.24 -0.04 1.69 1.37 1zroA1 LYS 466 HD3 -0.04 0.03 -0.06 -0.04 1.68 1.57 1zroA1 LYS 466 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1zroA1 LYS 466 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1zroA1 ASP 467 H 0.02 0.02 -0.40 -0.55 8.40 7.50 1zroA1 ASP 467 HA -0.02 0.18 0.86 -0.75 4.63 4.90 1zroA1 ASP 467 HB2 -0.02 0.05 -0.03 -0.04 2.71 2.67 1zroA1 ASP 467 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.74 1zroA1 LYS 468 H 0.01 0.25 0.14 -0.55 8.42 8.26 1zroA1 LYS 468 HA 0.06 0.21 0.34 -0.75 4.32 4.17 1zroA1 LYS 468 HB2 0.05 0.09 0.13 -0.04 1.87 2.11 1zroA1 LYS 468 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 1zroA1 LYS 468 HG2 0.10 -0.05 -0.02 -0.04 1.46 1.44 1zroA1 LYS 468 HG3 0.11 0.08 0.10 -0.04 1.46 1.71 1zroA1 LYS 468 HD2 0.09 0.05 0.03 -0.04 1.69 1.81 1zroA1 LYS 468 HD3 0.07 -0.06 -0.00 -0.04 1.68 1.65 1zroA1 LYS 468 HE2 0.12 -0.06 0.01 -0.04 2.99 3.02 1zroA1 LYS 468 HE3 0.11 0.07 0.01 -0.04 2.99 3.15 1zroA1 THR 469 H 0.01 -0.01 -0.54 -0.55 8.28 7.19 1zroA1 THR 469 HA 0.04 0.16 0.53 -0.75 4.39 4.36 1zroA1 THR 469 HB 0.01 -0.04 -0.01 -0.04 4.32 4.23 1zroA1 THR 469 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1zroA1 VAL 470 H -0.03 0.41 -0.14 -0.55 8.24 7.93 1zroA1 VAL 470 HA -0.09 -0.00 0.43 -0.75 4.13 3.72 1zroA1 VAL 470 HB -0.16 0.27 0.14 -0.04 2.12 2.32 1zroA1 VAL 470 HG13 -0.45 -0.03 -0.17 -0.04 0.97 0.28 1zroA1 VAL 470 HG23 -0.06 -0.05 0.05 -0.04 0.95 0.85 1zroA1 CYS 471 H -0.03 0.29 -0.33 -0.55 8.50 7.88 1zroA1 CYS 471 HA -0.01 0.10 0.82 -0.75 4.58 4.74 1zroA1 CYS 471 HB2 -0.60 -0.05 -0.15 -0.04 2.97 2.13 1zroA1 CYS 471 HB3 0.06 0.07 0.06 -0.04 2.97 3.11 1zroA1 LYS 472 H 0.09 0.19 0.07 -0.55 8.42 8.22 1zroA1 LYS 472 HA 0.22 0.26 0.93 -0.75 4.32 4.98 1zroA1 LYS 472 HB2 -0.04 -0.06 0.03 -0.04 1.87 1.76 1zroA1 LYS 472 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 1zroA1 LYS 472 HG2 0.06 0.15 -0.23 -0.04 1.46 1.40 1zroA1 LYS 472 HG3 0.02 0.08 -0.26 -0.04 1.46 1.26 1zroA1 LYS 472 HD2 0.00 0.09 -0.02 -0.04 1.69 1.72 1zroA1 LYS 472 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.53 1zroA1 LYS 472 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.85 1zroA1 LYS 472 HE3 0.03 0.06 -0.02 -0.04 2.99 3.01 1zroA1 GLU 473 H -0.63 0.23 0.14 -0.55 8.60 7.80 1zroA1 GLU 473 HA -1.61 0.12 0.39 -0.75 4.29 2.43 1zroA1 GLU 473 HB2 -2.69 0.06 0.11 -0.04 2.09 -0.47 1zroA1 GLU 473 HB3 -0.76 -0.02 0.09 -0.04 1.99 1.25 1zroA1 GLU 473 HG2 -0.86 0.01 0.06 -0.04 2.34 1.51 1zroA1 GLU 473 HG3 -0.64 0.02 -0.00 -0.04 2.34 1.67 1zroA1 ASP 474 H -0.27 0.05 -0.21 -0.55 8.40 7.42 1zroA1 ASP 474 HA -0.14 0.12 0.30 -0.75 4.63 4.15 1zroA1 ASP 474 HB2 -0.12 -0.04 0.07 -0.04 2.71 2.58 1zroA1 ASP 474 HB3 -0.08 0.03 -0.07 -0.04 2.70 2.53 1zroA1 ASP 475 H -0.15 0.20 -0.51 -0.55 8.40 7.40 1zroA1 ASP 475 HA -0.04 0.09 0.52 -0.75 4.63 4.45 1zroA1 ASP 475 HB2 -0.04 0.15 0.03 -0.04 2.71 2.81 1zroA1 ASP 475 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.71 1zroA1 ILE 476 H -0.14 0.44 -0.34 -0.55 8.25 7.66 1zroA1 ILE 476 HA 0.01 0.01 0.69 -0.75 4.18 4.13 1zroA1 ILE 476 HB -0.05 0.09 0.16 -0.04 1.89 2.04 1zroA1 ILE 476 HG12 0.04 -0.04 0.02 -0.04 1.49 1.47 1zroA1 ILE 476 HG13 -0.19 -0.02 0.03 -0.04 1.21 0.98 1zroA1 ILE 476 HG23 0.11 0.02 -0.08 -0.04 0.93 0.94 1zroA1 ILE 476 HD13 -0.22 -0.01 0.04 -0.04 0.88 0.65 1zroA1 GLU 477 H 0.04 0.09 0.14 -0.55 8.60 8.33 1zroA1 GLU 477 HA 0.03 0.14 0.55 -0.75 4.29 4.25 1zroA1 GLU 477 HB2 0.06 -0.04 0.02 -0.04 2.09 2.09 1zroA1 GLU 477 HB3 0.06 -0.04 0.00 -0.04 1.99 1.97 1zroA1 GLU 477 HG2 0.05 0.05 -0.04 -0.04 2.34 2.35 1zroA1 GLU 477 HG3 0.05 0.08 0.04 -0.04 2.34 2.47 1zroA1 ASN 478 H 0.04 0.15 0.07 -0.55 8.53 8.24 1zroA1 ASN 478 HA -0.01 0.16 0.70 -0.75 4.76 4.86 1zroA1 ASN 478 HB2 0.02 0.05 0.07 -0.04 2.88 2.99 1zroA1 ASN 478 HB3 0.04 -0.02 0.21 -0.04 2.79 2.98 1zroA1 ASN 478 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 1zroA1 ASN 478 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 1zroA1 ILE 479 H -0.07 0.38 -0.02 -0.55 8.25 7.98 1zroA1 ILE 479 HA -0.58 0.17 0.79 -0.75 4.18 3.81 1zroA1 ILE 479 HB -0.08 0.02 -0.03 -0.04 1.89 1.76 1zroA1 ILE 479 HG12 -0.06 0.02 -0.16 -0.04 1.49 1.25 1zroA1 ILE 479 HG13 -0.02 -0.13 -0.54 -0.04 1.21 0.48 1zroA1 ILE 479 HG23 -0.29 0.03 -0.19 -0.04 0.93 0.44 1zroA1 ILE 479 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 1zroA1 PRO 480 HA -0.20 0.13 0.48 -0.51 4.44 4.34 1zroA1 PRO 480 HB2 -0.49 -0.11 0.01 -0.04 2.28 1.66 1zroA1 PRO 480 HB3 -0.35 0.07 0.11 -0.04 2.02 1.81 1zroA1 PRO 480 HG2 -0.38 0.08 0.08 -0.04 2.03 1.78 1zroA1 PRO 480 HG3 -0.16 0.08 0.03 -0.04 2.03 1.94 1zroA1 PRO 480 HD2 -1.10 0.05 0.17 -0.04 3.68 2.76 1zroA1 PRO 480 HD3 -0.82 0.26 0.20 -0.04 3.65 3.25 1zroA1 GLN 481 H -0.26 0.21 0.17 -0.55 8.47 8.05 1zroA1 GLN 481 HA -0.30 0.11 0.23 -0.75 4.36 3.65 1zroA1 GLN 481 HB2 -0.52 0.09 0.14 -0.04 2.15 1.82 1zroA1 GLN 481 HB3 -0.81 0.02 0.13 -0.04 2.02 1.33 1zroA1 GLN 481 HG2 -2.01 -0.02 -0.11 -0.04 2.40 0.21 1zroA1 GLN 481 HG3 -0.86 0.04 0.05 -0.04 2.39 1.58 1zroA1 GLN 481 HE21 -0.11 -0.03 0.03 -0.04 6.97 6.82 1zroA1 GLN 481 HE22 -0.10 0.06 0.03 -0.04 7.69 7.64 1zroA1 PHE 482 H -0.01 0.11 -0.21 -0.55 8.34 7.68 1zroA1 PHE 482 HA -0.14 0.08 0.29 -0.75 4.62 4.09 1zroA1 PHE 482 HB2 -0.50 0.04 0.07 -0.04 3.15 2.72 1zroA1 PHE 482 HB3 -0.90 -0.02 0.04 -0.04 3.06 2.15 1zroA1 PHE 482 HD2 -1.34 -0.00 -0.08 -0.04 7.28 5.82 1zroA1 PHE 482 HE2 -0.41 0.01 -0.02 -0.04 7.38 6.91 1zroA1 PHE 482 HZ -0.56 0.22 0.06 -0.04 7.32 7.00 1zroA1 PHE 483 H -0.20 0.24 -0.21 -0.55 8.34 7.62 1zroA1 PHE 483 HA -0.16 0.04 0.43 -0.75 4.62 4.18 1zroA1 PHE 483 HB2 -0.27 0.13 0.03 -0.04 3.15 2.99 1zroA1 PHE 483 HB3 -0.04 0.01 -0.01 -0.04 3.06 2.98 1zroA1 PHE 483 HD2 -0.50 -0.00 -0.01 -0.04 7.28 6.73 1zroA1 PHE 483 HE2 -1.05 0.03 -0.03 -0.04 7.38 6.29 1zroA1 PHE 483 HZ -1.88 0.11 -0.06 -0.04 7.32 5.44 1zroA1 ARG 484 H 0.03 0.40 -0.23 -0.55 8.46 8.11 1zroA1 ARG 484 HA 0.21 0.06 0.43 -0.75 4.34 4.28 1zroA1 ARG 484 HB2 0.11 0.07 0.08 -0.04 1.90 2.12 1zroA1 ARG 484 HB3 0.23 -0.01 -0.01 -0.04 1.80 1.97 1zroA1 ARG 484 HG2 0.05 -0.05 -0.10 -0.04 1.67 1.53 1zroA1 ARG 484 HG3 -0.05 0.11 -0.38 -0.04 1.67 1.31 1zroA1 ARG 484 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.24 1zroA1 ARG 484 HD3 -0.00 0.12 -0.02 -0.04 3.22 3.27 1zroA1 TRP 485 H 0.26 0.66 -0.12 -0.55 7.97 8.22 1zroA1 TRP 485 HA 0.26 -0.01 0.37 -0.75 4.62 4.49 1zroA1 TRP 485 HB2 0.07 0.14 0.16 -0.04 3.23 3.57 1zroA1 TRP 485 HB3 0.29 0.01 0.03 -0.04 3.23 3.51 1zroA1 TRP 485 HD1 0.11 -0.07 -0.13 -0.04 7.22 7.10 1zroA1 TRP 485 HE1 0.04 0.03 -0.01 -0.04 10.20 10.21 1zroA1 TRP 485 HE3 0.25 0.17 0.05 -0.04 7.59 8.01 1zroA1 TRP 485 HZ2 0.04 0.03 0.00 -0.04 7.44 7.47 1zroA1 TRP 485 HZ3 0.33 0.03 -0.14 -0.04 7.13 7.31 1zroA1 TRP 485 HH2 0.24 -0.11 -0.03 -0.04 7.19 7.24 1zroA1 PHE 486 H 0.16 0.42 -0.21 -0.55 8.34 8.15 1zroA1 PHE 486 HA -0.05 0.02 0.44 -0.75 4.62 4.28 1zroA1 PHE 486 HB2 -0.75 0.10 0.11 -0.04 3.15 2.56 1zroA1 PHE 486 HB3 -0.14 0.07 0.14 -0.04 3.06 3.10 1zroA1 PHE 486 HD2 -0.14 0.01 -0.01 -0.04 7.28 7.10 1zroA1 PHE 486 HE2 -0.35 0.00 -0.02 -0.04 7.38 6.97 1zroA1 PHE 486 HZ -0.22 -0.07 -0.12 -0.04 7.32 6.88 1zroA1 SER 487 H 0.30 0.61 -0.13 -0.55 8.46 8.69 1zroA1 SER 487 HA 0.04 -0.01 0.48 -0.75 4.49 4.25 1zroA1 SER 487 HB2 0.19 0.01 -0.19 -0.04 3.95 3.91 1zroA1 SER 487 HB3 0.34 0.01 -0.02 -0.04 3.93 4.22 1zroA1 GLU 488 H 0.31 0.48 -0.25 -0.55 8.60 8.59 1zroA1 GLU 488 HA 0.21 0.00 0.51 -0.75 4.29 4.26 1zroA1 GLU 488 HB2 0.29 0.11 0.09 -0.04 2.09 2.54 1zroA1 GLU 488 HB3 0.45 0.10 0.11 -0.04 1.99 2.61 1zroA1 GLU 488 HG2 0.36 -0.05 -0.09 -0.04 2.34 2.52 1zroA1 GLU 488 HG3 0.19 -0.00 0.04 -0.04 2.34 2.52 1zroA1 TRP 489 H 0.41 0.61 -0.15 -0.55 7.97 8.29 1zroA1 TRP 489 HA -0.53 -0.02 0.50 -0.75 4.62 3.82 1zroA1 TRP 489 HB2 -0.80 0.06 0.09 -0.04 3.23 2.53 1zroA1 TRP 489 HB3 -0.25 0.19 0.15 -0.04 3.23 3.29 1zroA1 TRP 489 HD1 -2.50 -0.01 -0.07 -0.04 7.22 4.60 1zroA1 TRP 489 HE1 -0.48 -0.01 -0.06 -0.04 10.20 9.61 1zroA1 TRP 489 HE3 -0.38 0.08 -0.26 -0.04 7.59 6.99 1zroA1 TRP 489 HZ2 -0.19 0.11 0.07 -0.04 7.44 7.39 1zroA1 TRP 489 HZ3 -0.90 -0.04 -0.06 -0.04 7.13 6.10 1zroA1 TRP 489 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.09 1zroA1 GLY 490 H 0.16 0.45 -0.21 -0.55 8.43 8.28 1zroA1 GLY 490 HA2 -0.10 0.00 0.41 -0.51 4.01 3.81 1zroA1 GLY 490 HA3 0.03 0.07 0.30 -0.51 4.01 3.90 1zroA1 ASP 491 H 0.08 0.59 -0.02 -0.55 8.40 8.51 1zroA1 ASP 491 HA 0.07 -0.05 0.33 -0.75 4.63 4.23 1zroA1 ASP 491 HB2 0.10 0.13 0.19 -0.04 2.71 3.09 1zroA1 ASP 491 HB3 0.06 -0.00 -0.00 -0.04 2.70 2.72 1zroA1 ASP 492 H 0.04 0.64 -0.15 -0.55 8.40 8.39 1zroA1 ASP 492 HA 0.07 -0.00 0.41 -0.75 4.63 4.35 1zroA1 ASP 492 HB2 0.00 0.11 0.17 -0.04 2.71 2.95 1zroA1 ASP 492 HB3 0.20 -0.05 0.01 -0.04 2.70 2.82 1zroA1 TYR 493 H -0.34 0.65 -0.16 -0.55 8.29 7.89 1zroA1 TYR 493 HA -0.13 -0.01 0.48 -0.75 4.56 4.15 1zroA1 TYR 493 HB2 -1.41 -0.01 0.11 -0.04 3.06 1.71 1zroA1 TYR 493 HB3 -0.55 0.13 0.20 -0.04 2.98 2.72 1zroA1 TYR 493 HD2 -0.28 0.02 -0.12 -0.04 7.15 6.74 1zroA1 TYR 493 HE2 -0.31 -0.01 -0.06 -0.04 6.85 6.43 1zroA1 CYS 494 H 0.09 0.65 -0.08 -0.55 8.50 8.60 1zroA1 CYS 494 HA -0.03 -0.02 0.39 -0.75 4.58 4.17 1zroA1 CYS 494 HB2 0.07 0.02 0.05 -0.04 2.97 3.06 1zroA1 CYS 494 HB3 0.03 0.08 0.09 -0.04 2.97 3.12 1zroA1 GLN 495 H -0.00 0.61 -0.03 -0.55 8.47 8.50 1zroA1 GLN 495 HA -0.03 0.03 0.55 -0.75 4.36 4.16 1zroA1 GLN 495 HB2 0.01 0.10 0.16 -0.04 2.15 2.38 1zroA1 GLN 495 HB3 0.00 -0.03 0.02 -0.04 2.02 1.96 1zroA1 GLN 495 HG2 0.00 -0.03 0.06 -0.04 2.40 2.40 1zroA1 GLN 495 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 1zroA1 GLN 495 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.88 1zroA1 GLN 495 HE22 0.04 0.07 -0.10 -0.04 7.69 7.66 1zroA1 ASP 496 H -0.03 0.60 -0.11 -0.55 8.40 8.31 1zroA1 ASP 496 HA -0.13 0.02 0.55 -0.75 4.63 4.32 1zroA1 ASP 496 HB2 0.15 0.11 0.17 -0.04 2.71 3.10 1zroA1 ASP 496 HB3 -0.18 -0.08 0.06 -0.04 2.70 2.46 1zroA1 LYS 497 H -0.17 0.62 -0.14 -0.55 8.42 8.18 1zroA1 LYS 497 HA -0.41 -0.01 0.47 -0.75 4.32 3.62 1zroA1 LYS 497 HB2 -0.37 0.12 0.14 -0.04 1.87 1.71 1zroA1 LYS 497 HB3 -0.14 0.12 0.12 -0.04 1.79 1.85 1zroA1 LYS 497 HG2 0.07 -0.08 -0.08 -0.04 1.46 1.34 1zroA1 LYS 497 HG3 0.22 -0.03 0.05 -0.04 1.46 1.67 1zroA1 LYS 497 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 1zroA1 LYS 497 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 1zroA1 LYS 497 HE2 0.06 -0.09 0.04 -0.04 2.99 2.95 1zroA1 LYS 497 HE3 0.18 -0.02 0.04 -0.04 2.99 3.15 1zroA1 THR 498 H -0.10 0.40 -0.22 -0.55 8.28 7.81 1zroA1 THR 498 HA -0.04 0.01 0.47 -0.75 4.39 4.08 1zroA1 THR 498 HB -0.06 0.17 0.18 -0.04 4.32 4.57 1zroA1 THR 498 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 1zroA1 LYS 499 H -0.12 0.37 -0.10 -0.55 8.42 8.01 1zroA1 LYS 499 HA -0.07 0.02 0.42 -0.75 4.32 3.93 1zroA1 LYS 499 HB2 -0.17 0.11 0.14 -0.04 1.87 1.91 1zroA1 LYS 499 HB3 -0.10 -0.03 0.05 -0.04 1.79 1.67 1zroA1 LYS 499 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.38 1zroA1 LYS 499 HG3 -0.07 0.20 0.14 -0.04 1.46 1.69 1zroA1 LYS 499 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 1zroA1 LYS 499 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 1zroA1 LYS 499 HE2 -0.03 0.01 -0.16 -0.04 2.99 2.76 1zroA1 LYS 499 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1zroA1 MET 500 H -0.30 0.61 -0.14 -0.55 8.47 8.09 1zroA1 MET 500 HA -0.19 0.01 0.49 -0.75 4.52 4.08 1zroA1 MET 500 HB2 -0.44 0.15 0.19 -0.04 2.15 2.00 1zroA1 MET 500 HB3 -0.29 -0.08 0.02 -0.04 2.03 1.64 1zroA1 MET 500 HG2 -0.85 0.08 0.07 -0.04 2.63 1.90 1zroA1 MET 500 HG3 -2.27 -0.04 -0.05 -0.04 2.56 0.15 1zroA1 MET 500 HE3 -0.31 -0.00 -0.02 -0.04 2.10 1.72 1zroA1 ILE 501 H -0.01 0.55 -0.18 -0.55 8.25 8.06 1zroA1 ILE 501 HA 0.07 -0.01 0.51 -0.75 4.18 3.99 1zroA1 ILE 501 HB 0.01 0.19 0.23 -0.04 1.89 2.28 1zroA1 ILE 501 HG12 0.11 -0.16 0.04 -0.04 1.49 1.44 1zroA1 ILE 501 HG13 0.23 0.10 0.07 -0.04 1.21 1.56 1zroA1 ILE 501 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 1zroA1 ILE 501 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 1zroA1 GLU 502 H -0.03 0.56 -0.04 -0.55 8.60 8.55 1zroA1 GLU 502 HA -0.02 0.00 0.46 -0.75 4.29 3.99 1zroA1 GLU 502 HB2 -0.04 0.11 0.17 -0.04 2.09 2.29 1zroA1 GLU 502 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1zroA1 GLU 502 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 1zroA1 GLU 502 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1zroA1 THR 503 H -0.03 0.47 -0.27 -0.55 8.28 7.89 1zroA1 THR 503 HA -0.02 0.02 0.51 -0.75 4.39 4.14 1zroA1 THR 503 HB -0.00 0.18 0.11 -0.04 4.32 4.57 1zroA1 THR 503 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 1zroA1 LEU 504 H 0.00 0.38 -0.24 -0.55 8.37 7.97 1zroA1 LEU 504 HA -0.00 0.04 0.47 -0.75 4.35 4.10 1zroA1 LEU 504 HB2 -0.04 0.14 0.10 -0.04 1.64 1.79 1zroA1 LEU 504 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 1zroA1 LEU 504 HG 0.03 0.16 0.04 -0.04 1.64 1.83 1zroA1 LEU 504 HD13 -0.31 -0.02 -0.08 -0.04 0.93 0.48 1zroA1 LEU 504 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 1zroA1 LYS 505 H -0.02 0.36 -0.17 -0.55 8.42 8.04 1zroA1 LYS 505 HA -0.02 0.04 0.50 -0.75 4.32 4.08 1zroA1 LYS 505 HB2 -0.02 0.04 0.15 -0.04 1.87 2.00 1zroA1 LYS 505 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.75 1zroA1 LYS 505 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 1zroA1 LYS 505 HG3 -0.02 0.11 -0.01 -0.04 1.46 1.51 1zroA1 LYS 505 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1zroA1 LYS 505 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1zroA1 LYS 505 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1zroA1 LYS 505 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1zroA1 VAL 506 H -0.01 0.45 -0.17 -0.55 8.24 7.95 1zroA1 VAL 506 HA -0.01 0.06 0.59 -0.75 4.13 4.02 1zroA1 VAL 506 HB -0.01 0.07 0.21 -0.04 2.12 2.34 1zroA1 VAL 506 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1zroA1 VAL 506 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 1zroA1 GLU 507 H -0.01 0.48 -0.04 -0.55 8.60 8.49 1zroA1 GLU 507 HA -0.01 0.05 0.19 -0.75 4.29 3.77 1zroA1 GLU 507 HB2 -0.00 0.11 0.11 -0.04 2.09 2.27 1zroA1 GLU 507 HB3 -0.00 -0.13 -0.02 -0.04 1.99 1.79 1zroA1 GLU 507 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 1zroA1 GLU 507 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1zroA1 CYS 508 H -0.02 0.32 -0.47 -0.55 8.50 7.78 1zroA1 CYS 508 HA -0.02 0.14 0.62 -0.75 4.58 4.57 1zroA1 CYS 508 HB2 -0.03 0.04 0.17 -0.04 2.97 3.10 1zroA1 CYS 508 HB3 -0.03 0.06 0.32 -0.04 2.97 3.27 1zroA1 CYS 513 HA -0.02 -0.06 0.25 -0.75 4.58 3.99 1zroA1 CYS 513 HB2 -0.02 0.03 0.07 -0.04 2.97 3.01 1zroA1 CYS 513 HB3 -0.01 -0.03 -0.08 -0.04 2.97 2.81 1zroA1 GLU 514 H -0.01 0.12 0.07 -0.55 8.60 8.23 1zroA1 GLU 514 HA -0.00 -0.02 0.29 -0.75 4.29 3.80 1zroA1 GLU 514 HB2 -0.01 0.15 0.08 -0.04 2.09 2.28 1zroA1 GLU 514 HB3 -0.00 -0.05 0.14 -0.04 1.99 2.03 1zroA1 GLU 514 HG2 -0.01 0.06 -0.53 -0.04 2.34 1.82 1zroA1 GLU 514 HG3 -0.01 -0.00 -0.08 -0.04 2.34 2.21 1zroA1 ASP 515 H -0.01 0.13 -0.57 -0.55 8.40 7.40 1zroA1 ASP 515 HA -0.00 0.11 0.44 -0.75 4.63 4.42 1zroA1 ASP 515 HB2 -0.01 0.24 -0.00 -0.04 2.71 2.90 1zroA1 ASP 515 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 1zroA1 ASP 516 H 0.00 0.26 0.18 -0.55 8.40 8.29 1zroA1 ASP 516 HA 0.01 0.03 0.59 -0.75 4.63 4.50 1zroA1 ASP 516 HB2 0.00 0.07 0.17 -0.04 2.71 2.91 1zroA1 ASP 516 HB3 0.00 0.03 0.26 -0.04 2.70 2.95 1zroA1 ASN 517 H 0.01 0.12 0.07 -0.55 8.53 8.18 1zroA1 ASN 517 HA 0.01 0.06 0.48 -0.75 4.76 4.56 1zroA1 ASN 517 HB2 0.00 0.20 -0.43 -0.04 2.88 2.61 1zroA1 ASN 517 HB3 0.00 0.04 -0.15 -0.04 2.79 2.64 1zroA1 ASN 517 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1zroA1 ASN 517 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1zroA1 CYS 518 H 0.00 0.25 0.00 -0.55 8.50 8.20 1zroA1 CYS 518 HA 0.01 0.11 0.49 -0.75 4.58 4.44 1zroA1 CYS 518 HB2 -0.01 0.29 0.11 -0.04 2.97 3.32 1zroA1 CYS 518 HB3 -0.00 -0.04 0.18 -0.04 2.97 3.06 1zroA1 LYS 519 H 0.01 0.23 0.04 -0.55 8.42 8.15 1zroA1 LYS 519 HA 0.03 0.14 0.38 -0.75 4.32 4.11 1zroA1 LYS 519 HB2 0.02 -0.06 0.09 -0.04 1.87 1.87 1zroA1 LYS 519 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1zroA1 LYS 519 HG2 0.00 0.11 0.05 -0.04 1.46 1.58 1zroA1 LYS 519 HG3 0.01 0.01 -0.05 -0.04 1.46 1.38 1zroA1 LYS 519 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1zroA1 LYS 519 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 1zroA1 LYS 519 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 1zroA1 LYS 519 HE3 -0.01 0.11 -0.06 -0.04 2.99 2.99 1zroA1 ARG 520 H 0.03 0.09 -0.29 -0.55 8.46 7.74 1zroA1 ARG 520 HA 0.04 0.08 0.54 -0.75 4.34 4.25 1zroA1 ARG 520 HB2 0.02 0.14 0.07 -0.04 1.90 2.10 1zroA1 ARG 520 HB3 0.03 0.02 -0.03 -0.04 1.80 1.79 1zroA1 ARG 520 HG2 0.03 0.01 0.00 -0.04 1.67 1.67 1zroA1 ARG 520 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 1zroA1 ARG 520 HD2 0.02 0.05 -0.01 -0.04 3.22 3.23 1zroA1 ARG 520 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1zroA1 LYS 521 H 0.04 0.37 -0.22 -0.55 8.42 8.05 1zroA1 LYS 521 HA 0.05 0.04 0.58 -0.75 4.32 4.23 1zroA1 LYS 521 HB2 0.03 0.17 0.11 -0.04 1.87 2.14 1zroA1 LYS 521 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 1zroA1 LYS 521 HG2 0.02 0.11 0.07 -0.04 1.46 1.62 1zroA1 LYS 521 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1zroA1 LYS 521 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1zroA1 LYS 521 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 1zroA1 LYS 521 HE2 0.02 -0.12 -0.33 -0.04 2.99 2.53 1zroA1 LYS 521 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1zroA1 CYS 522 H 0.07 0.39 -0.16 -0.55 8.50 8.26 1zroA1 CYS 522 HA 0.24 0.05 0.57 -0.75 4.58 4.68 1zroA1 CYS 522 HB2 0.08 0.03 0.16 -0.04 2.97 3.21 1zroA1 CYS 522 HB3 0.15 -0.00 0.01 -0.04 2.97 3.08 1zroA1 ASN 523 H 0.10 0.55 -0.08 -0.55 8.53 8.57 1zroA1 ASN 523 HA 0.14 0.05 0.55 -0.75 4.76 4.74 1zroA1 ASN 523 HB2 0.07 0.13 0.20 -0.04 2.88 3.24 1zroA1 ASN 523 HB3 0.07 -0.03 -0.02 -0.04 2.79 2.77 1zroA1 ASN 523 HD21 0.06 -0.03 0.00 -0.04 7.03 7.02 1zroA1 ASN 523 HD22 0.06 0.13 0.02 -0.04 7.74 7.91 1zroA1 SER 524 H 0.10 0.42 -0.29 -0.55 8.46 8.14 1zroA1 SER 524 HA 0.09 0.02 0.51 -0.75 4.49 4.36 1zroA1 SER 524 HB2 0.07 0.12 0.17 -0.04 3.95 4.28 1zroA1 SER 524 HB3 0.04 -0.04 -0.01 -0.04 3.93 3.88 1zroA1 TYR 525 H 0.22 0.54 -0.14 -0.55 8.29 8.35 1zroA1 TYR 525 HA 0.05 -0.01 0.39 -0.75 4.56 4.24 1zroA1 TYR 525 HB2 0.05 0.16 0.18 -0.04 3.06 3.40 1zroA1 TYR 525 HB3 0.03 0.11 0.12 -0.04 2.98 3.20 1zroA1 TYR 525 HD2 -0.36 0.08 -0.18 -0.04 7.15 6.65 1zroA1 TYR 525 HE2 -0.13 0.00 -0.13 -0.04 6.85 6.55 1zroA1 LYS 526 H 0.17 0.61 -0.22 -0.55 8.42 8.43 1zroA1 LYS 526 HA -0.11 -0.01 0.39 -0.75 4.32 3.83 1zroA1 LYS 526 HB2 0.18 0.09 0.12 -0.04 1.87 2.22 1zroA1 LYS 526 HB3 0.12 0.13 0.18 -0.04 1.79 2.18 1zroA1 LYS 526 HG2 0.06 -0.04 -0.20 -0.04 1.46 1.24 1zroA1 LYS 526 HG3 0.08 -0.04 0.01 -0.04 1.46 1.48 1zroA1 LYS 526 HD2 0.17 0.03 -0.01 -0.04 1.69 1.84 1zroA1 LYS 526 HD3 0.10 0.00 0.01 -0.04 1.68 1.75 1zroA1 LYS 526 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1zroA1 LYS 526 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 1zroA1 GLU 527 H 0.10 0.56 -0.17 -0.55 8.60 8.55 1zroA1 GLU 527 HA 0.05 -0.01 0.42 -0.75 4.29 4.00 1zroA1 GLU 527 HB2 0.10 0.13 0.16 -0.04 2.09 2.44 1zroA1 GLU 527 HB3 0.08 -0.08 0.02 -0.04 1.99 1.97 1zroA1 GLU 527 HG2 0.06 -0.07 0.04 -0.04 2.34 2.32 1zroA1 GLU 527 HG3 0.07 0.08 0.09 -0.04 2.34 2.54 1zroA1 TRP 528 H 0.22 0.64 -0.16 -0.55 7.97 8.12 1zroA1 TRP 528 HA -0.02 -0.01 0.50 -0.75 4.62 4.34 1zroA1 TRP 528 HB2 -0.09 0.07 0.09 -0.04 3.23 3.26 1zroA1 TRP 528 HB3 -0.26 0.13 0.17 -0.04 3.23 3.24 1zroA1 TRP 528 HD1 -0.01 -0.00 0.02 -0.04 7.22 7.19 1zroA1 TRP 528 HE1 -0.03 -0.02 -0.02 -0.04 10.20 10.09 1zroA1 TRP 528 HE3 -0.57 0.08 -0.06 -0.04 7.59 7.00 1zroA1 TRP 528 HZ2 -0.26 -0.00 -0.03 -0.04 7.44 7.11 1zroA1 TRP 528 HZ3 -0.33 0.01 -0.02 -0.04 7.13 6.75 1zroA1 TRP 528 HH2 -0.87 0.08 0.00 -0.04 7.19 6.36 1zroA1 ILE 529 H 0.04 0.64 -0.06 -0.55 8.25 8.31 1zroA1 ILE 529 HA -0.19 -0.02 0.36 -0.75 4.18 3.58 1zroA1 ILE 529 HB -0.09 0.15 0.15 -0.04 1.89 2.06 1zroA1 ILE 529 HG12 -0.27 0.23 0.08 -0.04 1.49 1.49 1zroA1 ILE 529 HG13 -0.36 -0.03 -0.02 -0.04 1.21 0.76 1zroA1 ILE 529 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.76 1zroA1 ILE 529 HD13 -0.11 -0.02 -0.02 -0.04 0.88 0.69 1zroA1 SER 530 H -0.04 0.48 -0.18 -0.55 8.46 8.17 1zroA1 SER 530 HA -0.07 0.00 0.43 -0.75 4.49 4.10 1zroA1 SER 530 HB2 -0.01 0.11 0.14 -0.04 3.95 4.15 1zroA1 SER 530 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 1zroA1 LYS 531 H -0.06 0.62 -0.10 -0.55 8.42 8.32 1zroA1 LYS 531 HA -0.05 -0.02 0.47 -0.75 4.32 3.96 1zroA1 LYS 531 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1zroA1 LYS 531 HB3 -0.09 0.14 0.25 -0.04 1.79 2.05 1zroA1 LYS 531 HG2 -0.01 -0.04 -0.27 -0.04 1.46 1.11 1zroA1 LYS 531 HG3 0.04 -0.06 0.00 -0.04 1.46 1.40 1zroA1 LYS 531 HD2 0.09 0.00 0.00 -0.04 1.69 1.75 1zroA1 LYS 531 HD3 0.11 -0.00 0.01 -0.04 1.68 1.75 1zroA1 LYS 531 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.04 1zroA1 LYS 531 HE3 0.14 -0.02 0.00 -0.04 2.99 3.07 1zroA1 LYS 532 H -0.34 0.81 0.01 -0.55 8.42 8.34 1zroA1 LYS 532 HA 0.05 -0.04 0.40 -0.75 4.32 3.97 1zroA1 LYS 532 HB2 -0.21 0.10 0.09 -0.04 1.87 1.81 1zroA1 LYS 532 HB3 0.08 -0.08 0.03 -0.04 1.79 1.78 1zroA1 LYS 532 HG2 -1.71 0.26 0.02 -0.04 1.46 -0.01 1zroA1 LYS 532 HG3 -1.27 -0.03 -0.01 -0.04 1.46 0.10 1zroA1 LYS 532 HD2 -0.19 -0.06 -0.08 -0.04 1.69 1.32 1zroA1 LYS 532 HD3 -0.44 0.01 -0.01 -0.04 1.68 1.20 1zroA1 LYS 532 HE2 -0.31 0.02 -0.01 -0.04 2.99 2.64 1zroA1 LYS 532 HE3 -0.16 -0.04 0.01 -0.04 2.99 2.75 1zroA1 LYS 533 H -0.36 0.68 -0.21 -0.55 8.42 7.98 1zroA1 LYS 533 HA -1.63 -0.05 0.48 -0.75 4.32 2.37 1zroA1 LYS 533 HB2 -0.58 0.09 0.12 -0.04 1.87 1.46 1zroA1 LYS 533 HB3 -0.29 0.16 0.18 -0.04 1.79 1.79 1zroA1 LYS 533 HG2 -0.27 -0.06 -0.18 -0.04 1.46 0.91 1zroA1 LYS 533 HG3 -0.45 -0.08 0.02 -0.04 1.46 0.92 1zroA1 LYS 533 HD2 -0.01 0.07 0.00 -0.04 1.69 1.71 1zroA1 LYS 533 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 1zroA1 LYS 533 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1zroA1 LYS 533 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.92 1zroA1 GLU 534 H -0.20 0.57 -0.04 -0.55 8.60 8.38 1zroA1 GLU 534 HA -0.15 -0.00 0.53 -0.75 4.29 3.92 1zroA1 GLU 534 HB2 -0.08 0.16 0.17 -0.04 2.09 2.30 1zroA1 GLU 534 HB3 -0.08 -0.07 0.01 -0.04 1.99 1.82 1zroA1 GLU 534 HG2 -0.08 -0.06 0.05 -0.04 2.34 2.21 1zroA1 GLU 534 HG3 -0.09 0.28 0.13 -0.04 2.34 2.61 1zroA1 GLU 535 H -0.12 0.58 -0.12 -0.55 8.60 8.39 1zroA1 GLU 535 HA -0.17 -0.02 0.43 -0.75 4.29 3.78 1zroA1 GLU 535 HB2 0.10 0.14 0.14 -0.04 2.09 2.43 1zroA1 GLU 535 HB3 -0.23 -0.07 -0.04 -0.04 1.99 1.60 1zroA1 GLU 535 HG2 0.08 -0.09 -0.09 -0.04 2.34 2.19 1zroA1 GLU 535 HG3 0.02 0.17 0.01 -0.04 2.34 2.50 1zroA1 TYR 536 H -0.28 0.75 -0.06 -0.55 8.29 8.16 1zroA1 TYR 536 HA -1.08 -0.03 0.40 -0.75 4.56 3.10 1zroA1 TYR 536 HB2 -0.16 0.04 0.09 -0.04 3.06 2.98 1zroA1 TYR 536 HB3 -0.38 0.14 0.15 -0.04 2.98 2.85 1zroA1 TYR 536 HD2 -0.28 0.05 -0.08 -0.04 7.15 6.80 1zroA1 TYR 536 HE2 -0.00 0.00 -0.10 -0.04 6.85 6.71 1zroA1 ASN 537 H -0.23 0.62 -0.17 -0.55 8.53 8.20 1zroA1 ASN 537 HA -0.31 -0.03 0.37 -0.75 4.76 4.03 1zroA1 ASN 537 HB2 -0.15 0.12 0.17 -0.04 2.88 2.98 1zroA1 ASN 537 HB3 -0.12 -0.05 0.02 -0.04 2.79 2.60 1zroA1 ASN 537 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 1zroA1 ASN 537 HD22 -0.08 -0.01 -0.04 -0.04 7.74 7.57 1zroA1 LYS 538 H -0.25 0.61 -0.15 -0.55 8.42 8.07 1zroA1 LYS 538 HA -0.17 0.03 0.51 -0.75 4.32 3.93 1zroA1 LYS 538 HB2 -0.13 0.09 0.12 -0.04 1.87 1.90 1zroA1 LYS 538 HB3 -0.18 0.08 0.14 -0.04 1.79 1.78 1zroA1 LYS 538 HG2 -0.12 -0.05 -0.14 -0.04 1.46 1.11 1zroA1 LYS 538 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 1zroA1 LYS 538 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 1zroA1 LYS 538 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 1zroA1 LYS 538 HE2 0.04 -0.11 -0.44 -0.04 2.99 2.44 1zroA1 LYS 538 HE3 0.01 -0.09 -0.14 -0.04 2.99 2.72 1zroA1 GLN 539 H -0.43 0.55 -0.09 -0.55 8.47 7.95 1zroA1 GLN 539 HA -0.20 0.02 0.49 -0.75 4.36 3.91 1zroA1 GLN 539 HB2 -0.67 0.14 0.16 -0.04 2.15 1.74 1zroA1 GLN 539 HB3 -0.99 -0.06 0.01 -0.04 2.02 0.93 1zroA1 GLN 539 HG2 -0.20 -0.04 0.03 -0.04 2.40 2.15 1zroA1 GLN 539 HG3 -0.30 0.02 0.05 -0.04 2.39 2.12 1zroA1 GLN 539 HE21 -1.75 -0.05 -0.10 -0.04 6.97 5.03 1zroA1 GLN 539 HE22 -1.09 0.24 -0.19 -0.04 7.69 6.61 1zroA1 ALA 540 H -0.64 0.67 -0.04 -0.55 8.40 7.84 1zroA1 ALA 540 HA -0.43 -0.02 0.47 -0.75 4.34 3.59 1zroA1 ALA 540 HB3 -0.56 0.01 0.08 -0.04 1.41 0.90 1zroA1 LYS 541 H -0.26 0.51 -0.25 -0.55 8.42 7.87 1zroA1 LYS 541 HA -0.10 0.01 0.54 -0.75 4.32 4.01 1zroA1 LYS 541 HB2 -0.15 0.26 0.21 -0.04 1.87 2.15 1zroA1 LYS 541 HB3 -0.16 0.06 0.12 -0.04 1.79 1.77 1zroA1 LYS 541 HG2 -0.10 -0.06 0.04 -0.04 1.46 1.30 1zroA1 LYS 541 HG3 -0.08 -0.02 0.06 -0.04 1.46 1.37 1zroA1 LYS 541 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.57 1zroA1 LYS 541 HD3 -0.11 0.03 0.01 -0.04 1.68 1.57 1zroA1 LYS 541 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.83 1zroA1 LYS 541 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1zroA1 GLN 542 H -0.24 0.55 -0.05 -0.55 8.47 8.18 1zroA1 GLN 542 HA -0.45 0.01 0.50 -0.75 4.36 3.66 1zroA1 GLN 542 HB2 -0.26 0.00 0.21 -0.04 2.15 2.05 1zroA1 GLN 542 HB3 -0.91 0.00 -0.01 -0.04 2.02 1.07 1zroA1 GLN 542 HG2 -0.38 0.00 0.05 -0.04 2.40 2.03 1zroA1 GLN 542 HG3 -0.25 0.10 0.11 -0.04 2.39 2.31 1zroA1 GLN 542 HE21 0.03 -0.10 -0.06 -0.04 6.97 6.81 1zroA1 GLN 542 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 1zroA1 TYR 543 H -0.09 0.67 -0.10 -0.55 8.29 8.21 1zroA1 TYR 543 HA -0.05 -0.02 0.45 -0.75 4.56 4.18 1zroA1 TYR 543 HB2 -0.15 0.02 0.12 -0.04 3.06 3.01 1zroA1 TYR 543 HB3 -0.11 0.13 0.22 -0.04 2.98 3.18 1zroA1 TYR 543 HD2 0.18 0.01 -0.19 -0.04 7.15 7.11 1zroA1 TYR 543 HE2 0.11 0.10 -0.01 -0.04 6.85 7.01 1zroA1 GLN 544 H 0.11 0.53 -0.13 -0.55 8.47 8.43 1zroA1 GLN 544 HA 0.21 0.05 0.55 -0.75 4.36 4.41 1zroA1 GLN 544 HB2 0.01 0.12 0.23 -0.04 2.15 2.47 1zroA1 GLN 544 HB3 0.05 -0.05 0.06 -0.04 2.02 2.05 1zroA1 GLN 544 HG2 0.15 -0.04 0.08 -0.04 2.40 2.55 1zroA1 GLN 544 HG3 0.13 0.11 0.15 -0.04 2.39 2.74 1zroA1 GLN 544 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1zroA1 GLN 544 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 1zroA1 GLU 545 H -0.12 0.62 -0.05 -0.55 8.60 8.50 1zroA1 GLU 545 HA -0.06 0.00 0.48 -0.75 4.29 3.96 1zroA1 GLU 545 HB2 -0.36 0.00 0.17 -0.04 2.09 1.85 1zroA1 GLU 545 HB3 -0.18 0.00 0.06 -0.04 1.99 1.83 1zroA1 GLU 545 HG2 -0.19 0.11 -0.05 -0.04 2.34 2.17 1zroA1 GLU 545 HG3 -0.15 -0.05 0.01 -0.04 2.34 2.11 1zroA1 TYR 546 H -0.17 0.58 -0.17 -0.55 8.29 7.98 1zroA1 TYR 546 HA -0.02 -0.02 0.48 -0.75 4.56 4.24 1zroA1 TYR 546 HB2 -0.11 0.00 0.13 -0.04 3.06 3.04 1zroA1 TYR 546 HB3 0.14 0.00 -0.05 -0.04 2.98 3.03 1zroA1 TYR 546 HD2 -0.59 -0.00 -0.05 -0.04 7.15 6.47 1zroA1 TYR 546 HE2 -0.97 0.00 -0.05 -0.04 6.85 5.80 1zroA1 GLN 547 H 0.23 0.39 -0.20 -0.55 8.47 8.35 1zroA1 GLN 547 HA 0.08 0.06 0.54 -0.75 4.36 4.28 1zroA1 GLN 547 HB2 0.11 0.10 0.26 -0.04 2.15 2.58 1zroA1 GLN 547 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1zroA1 GLN 547 HG2 -0.25 0.01 0.03 -0.04 2.40 2.15 1zroA1 GLN 547 HG3 0.20 0.09 0.06 -0.04 2.39 2.70 1zroA1 GLN 547 HE21 0.25 -0.10 -0.18 -0.04 6.97 6.90 1zroA1 GLN 547 HE22 -0.00 0.19 0.01 -0.04 7.69 7.85 1zroA1 LYS 548 H 0.06 0.55 -0.01 -0.55 8.42 8.47 1zroA1 LYS 548 HA 0.02 0.03 0.38 -0.75 4.32 3.99 1zroA1 LYS 548 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 1zroA1 LYS 548 HB3 0.00 -0.05 0.03 -0.04 1.79 1.74 1zroA1 LYS 548 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1zroA1 LYS 548 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1zroA1 LYS 548 HD2 0.01 0.12 -0.13 -0.04 1.69 1.65 1zroA1 LYS 548 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1zroA1 LYS 548 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1zroA1 LYS 548 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1zroA1 GLY 549 H 0.06 0.40 -0.30 -0.55 8.43 8.05 1zroA1 GLY 549 HA2 0.01 0.07 0.55 -0.51 4.01 4.13 1zroA1 GLY 549 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1zroA1 ASN 550 H 0.06 0.40 -0.55 -0.55 8.53 7.89 1zroA1 ASN 550 HA 0.06 0.11 0.32 -0.75 4.76 4.49 1zroA1 ASN 550 HB2 0.01 0.00 -0.05 -0.04 2.88 2.79 1zroA1 ASN 550 HB3 0.01 0.00 0.10 -0.04 2.79 2.85 1zroA1 ASN 550 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 1zroA1 ASN 550 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1zroA1 ASN 551 H 0.15 0.45 -0.09 -0.55 8.53 8.49 1zroA1 ASN 551 HA -0.12 0.08 0.72 -0.75 4.76 4.69 1zroA1 ASN 551 HB2 -0.01 0.00 0.05 -0.04 2.88 2.88 1zroA1 ASN 551 HB3 -0.60 0.00 0.08 -0.04 2.79 2.23 1zroA1 ASN 551 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.93 1zroA1 ASN 551 HD22 -0.14 -0.06 0.02 -0.04 7.74 7.52 1zroA1 TYR 552 H -0.43 0.10 0.12 -0.55 8.29 7.53 1zroA1 TYR 552 HA 0.01 -0.05 0.36 -0.75 4.56 4.12 1zroA1 TYR 552 HB2 0.03 0.00 0.00 -0.04 3.06 3.05 1zroA1 TYR 552 HB3 0.05 0.00 0.16 -0.04 2.98 3.15 1zroA1 TYR 552 HD2 -0.35 0.00 -0.08 -0.04 7.15 6.68 1zroA1 TYR 552 HE2 -1.32 0.00 -0.00 -0.04 6.85 5.49 1zroA1 LYS 553 H 0.06 0.08 -0.04 -0.55 8.42 7.97 1zroA1 LYS 553 HA 0.09 0.21 0.18 -0.75 4.32 4.05 1zroA1 LYS 553 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 1zroA1 LYS 553 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 1zroA1 LYS 553 HG2 0.03 0.15 -0.17 -0.04 1.46 1.43 1zroA1 LYS 553 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 1zroA1 LYS 553 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1zroA1 LYS 553 HD3 0.00 0.14 0.06 -0.04 1.68 1.84 1zroA1 LYS 553 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1zroA1 LYS 553 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1zroA1 MET 554 H 0.11 -0.01 -0.18 -0.55 8.47 7.83 1zroA1 MET 554 HA 0.07 0.13 0.41 -0.75 4.52 4.37 1zroA1 MET 554 HB2 0.07 0.00 0.06 -0.04 2.15 2.24 1zroA1 MET 554 HB3 0.10 0.00 -0.07 -0.04 2.03 2.01 1zroA1 MET 554 HG2 0.05 0.01 0.02 -0.04 2.63 2.67 1zroA1 MET 554 HG3 0.06 0.02 0.13 -0.04 2.56 2.73 1zroA1 MET 554 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 1zroA1 TYR 555 H 0.25 0.35 -0.61 -0.55 8.29 7.72 1zroA1 TYR 555 HA 0.01 0.13 0.91 -0.75 4.56 4.86 1zroA1 TYR 555 HB2 -0.03 -0.04 0.03 -0.04 3.06 2.98 1zroA1 TYR 555 HB3 -0.02 0.13 0.20 -0.04 2.98 3.25 1zroA1 TYR 555 HD2 -0.57 0.10 0.07 -0.04 7.15 6.71 1zroA1 TYR 555 HE2 -0.39 0.04 -0.04 -0.04 6.85 6.41 1zroA1 SER 556 H -0.08 0.24 0.09 -0.55 8.46 8.16 1zroA1 SER 556 HA -0.13 0.19 0.45 -0.75 4.49 4.26 1zroA1 SER 556 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.90 1zroA1 SER 556 HB3 -0.04 0.09 0.04 -0.04 3.93 3.98 1zroA1 GLU 557 H -0.70 0.07 -0.17 -0.55 8.60 7.26 1zroA1 GLU 557 HA -0.10 0.09 0.19 -0.75 4.29 3.72 1zroA1 GLU 557 HB2 -1.18 -0.03 0.03 -0.04 2.09 0.86 1zroA1 GLU 557 HB3 -0.13 0.05 -0.02 -0.04 1.99 1.84 1zroA1 GLU 557 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 1zroA1 GLU 557 HG3 0.01 0.03 0.01 -0.04 2.34 2.36 1zroA1 PHE 558 H -0.24 0.18 -0.39 -0.55 8.34 7.34 1zroA1 PHE 558 HA 0.22 0.15 0.71 -0.75 4.62 4.95 1zroA1 PHE 558 HB2 -0.32 -0.02 0.04 -0.04 3.15 2.81 1zroA1 PHE 558 HB3 -0.63 -0.10 -0.03 -0.04 3.06 2.27 1zroA1 PHE 558 HD2 -0.61 -0.01 -0.03 -0.04 7.28 6.58 1zroA1 PHE 558 HE2 0.01 0.16 -0.05 -0.04 7.38 7.46 1zroA1 PHE 558 HZ 0.12 0.21 -0.18 -0.04 7.32 7.43 1zroA1 LYS 559 H -0.42 0.31 -0.15 -0.55 8.42 7.62 1zroA1 LYS 559 HA -0.92 0.08 0.20 -0.75 4.32 2.93 1zroA1 LYS 559 HB2 -0.26 0.05 0.16 -0.04 1.87 1.78 1zroA1 LYS 559 HB3 -0.27 -0.01 0.06 -0.04 1.79 1.53 1zroA1 LYS 559 HG2 -0.55 0.03 0.04 -0.04 1.46 0.94 1zroA1 LYS 559 HG3 -0.80 -0.02 0.09 -0.04 1.46 0.69 1zroA1 LYS 559 HD2 -0.04 0.14 -0.05 -0.04 1.69 1.70 1zroA1 LYS 559 HD3 -0.14 -0.12 0.04 -0.04 1.68 1.42 1zroA1 LYS 559 HE2 -0.10 -0.05 0.02 -0.04 2.99 2.81 1zroA1 LYS 559 HE3 -0.09 0.01 0.01 -0.04 2.99 2.87 1zroA1 SER 560 H -0.08 0.12 -0.23 -0.55 8.46 7.72 1zroA1 SER 560 HA -0.03 0.22 0.77 -0.75 4.49 4.71 1zroA1 SER 560 HB2 -0.01 0.01 -0.00 -0.04 3.95 3.91 1zroA1 SER 560 HB3 0.00 -0.03 0.13 -0.04 3.93 4.00 1zroA1 ILE 561 H 0.12 0.35 -0.25 -0.55 8.25 7.92 1zroA1 ILE 561 HA 0.12 0.15 0.94 -0.75 4.18 4.64 1zroA1 ILE 561 HB 0.21 -0.08 -0.00 -0.04 1.89 1.98 1zroA1 ILE 561 HG12 0.23 0.00 -0.03 -0.04 1.49 1.65 1zroA1 ILE 561 HG13 0.47 0.02 -0.04 -0.04 1.21 1.63 1zroA1 ILE 561 HG23 0.10 -0.00 -0.15 -0.04 0.93 0.84 1zroA1 ILE 561 HD13 0.40 -0.02 -0.11 -0.04 0.88 1.11 1zroA1 LYS 562 H 0.14 0.09 0.13 -0.55 8.42 8.23 1zroA1 LYS 562 HA 0.19 0.24 0.53 -0.75 4.32 4.53 1zroA1 LYS 562 HB2 0.11 -0.10 0.11 -0.04 1.87 1.95 1zroA1 LYS 562 HB3 0.10 -0.04 0.11 -0.04 1.79 1.92 1zroA1 LYS 562 HG2 0.10 0.10 0.04 -0.04 1.46 1.66 1zroA1 LYS 562 HG3 0.10 0.03 0.06 -0.04 1.46 1.61 1zroA1 LYS 562 HD2 0.07 -0.02 0.03 -0.04 1.69 1.73 1zroA1 LYS 562 HD3 0.08 -0.03 0.04 -0.04 1.68 1.73 1zroA1 LYS 562 HE2 0.06 0.03 0.01 -0.04 2.99 3.06 1zroA1 LYS 562 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 1zroA1 PRO 563 HA -0.72 0.14 0.38 -0.51 4.44 3.72 1zroA1 PRO 563 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 1zroA1 PRO 563 HB3 -0.38 0.06 0.10 -0.04 2.02 1.77 1zroA1 PRO 563 HG2 -0.08 0.06 0.13 -0.04 2.03 2.10 1zroA1 PRO 563 HG3 -0.23 0.15 0.15 -0.04 2.03 2.05 1zroA1 PRO 563 HD2 0.04 0.05 0.22 -0.04 3.68 3.95 1zroA1 PRO 563 HD3 0.08 0.25 0.24 -0.04 3.65 4.18 1zroA1 GLU 564 H 0.15 0.17 -0.10 -0.55 8.60 8.27 1zroA1 GLU 564 HA 0.26 0.08 0.45 -0.75 4.29 4.32 1zroA1 GLU 564 HB2 0.19 -0.12 0.05 -0.04 2.09 2.17 1zroA1 GLU 564 HB3 0.27 0.06 0.01 -0.04 1.99 2.28 1zroA1 GLU 564 HG2 0.12 0.03 -0.10 -0.04 2.34 2.35 1zroA1 GLU 564 HG3 0.11 0.01 -0.04 -0.04 2.34 2.38 1zroA1 VAL 565 H 0.15 0.13 -0.42 -0.55 8.24 7.54 1zroA1 VAL 565 HA 0.10 0.10 0.48 -0.75 4.13 4.06 1zroA1 VAL 565 HB 0.16 0.12 0.09 -0.04 2.12 2.45 1zroA1 VAL 565 HG13 0.09 0.03 -0.07 -0.04 0.97 0.97 1zroA1 VAL 565 HG23 0.09 -0.01 0.02 -0.04 0.95 1.00 1zroA1 TYR 566 H 0.31 0.50 -0.09 -0.55 8.29 8.46 1zroA1 TYR 566 HA 0.37 0.07 0.39 -0.75 4.56 4.63 1zroA1 TYR 566 HB2 0.49 0.09 0.03 -0.04 3.06 3.63 1zroA1 TYR 566 HB3 0.29 0.08 0.11 -0.04 2.98 3.42 1zroA1 TYR 566 HD2 0.34 0.06 -0.21 -0.04 7.15 7.29 1zroA1 TYR 566 HE2 0.10 -0.01 -0.13 -0.04 6.85 6.77 1zroA1 LEU 567 H 0.19 0.43 -0.24 -0.55 8.37 8.21 1zroA1 LEU 567 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 1zroA1 LEU 567 HB2 0.07 0.05 0.11 -0.04 1.64 1.84 1zroA1 LEU 567 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 1zroA1 LEU 567 HG -0.52 0.12 -0.02 -0.04 1.64 1.18 1zroA1 LEU 567 HD13 -0.66 -0.03 -0.03 -0.04 0.93 0.17 1zroA1 LEU 567 HD23 -0.83 -0.02 -0.16 -0.04 0.89 -0.15 1zroA1 LYS 568 H 0.12 0.37 -0.15 -0.55 8.42 8.20 1zroA1 LYS 568 HA 0.07 0.16 0.41 -0.75 4.32 4.20 1zroA1 LYS 568 HB2 0.08 -0.01 0.20 -0.04 1.87 2.10 1zroA1 LYS 568 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 1zroA1 LYS 568 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1zroA1 LYS 568 HG3 0.02 0.19 0.13 -0.04 1.46 1.75 1zroA1 LYS 568 HD2 0.02 -0.10 0.06 -0.04 1.69 1.63 1zroA1 LYS 568 HD3 0.01 -0.09 0.02 -0.04 1.68 1.58 1zroA1 LYS 568 HE2 -0.01 -0.13 -0.01 -0.04 2.99 2.80 1zroA1 LYS 568 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1zroA1 LYS 569 H -0.07 0.39 -0.32 -0.55 8.42 7.87 1zroA1 LYS 569 HA -0.22 0.08 0.51 -0.75 4.32 3.94 1zroA1 LYS 569 HB2 -0.22 -0.05 0.04 -0.04 1.87 1.60 1zroA1 LYS 569 HB3 -0.34 0.11 0.13 -0.04 1.79 1.65 1zroA1 LYS 569 HG2 -0.70 -0.04 -0.05 -0.04 1.46 0.64 1zroA1 LYS 569 HG3 -1.97 0.00 -0.29 -0.04 1.46 -0.84 1zroA1 LYS 569 HD2 -0.37 0.02 0.07 -0.04 1.69 1.37 1zroA1 LYS 569 HD3 -0.24 -0.02 0.00 -0.04 1.68 1.38 1zroA1 LYS 569 HE2 -0.27 -0.02 -0.03 -0.04 2.99 2.63 1zroA1 LYS 569 HE3 -0.31 -0.01 -0.02 -0.04 2.99 2.61 1zroA1 TYR 570 H -0.11 0.36 -0.04 -0.55 8.29 7.95 1zroA1 TYR 570 HA -0.06 0.19 0.80 -0.75 4.56 4.74 1zroA1 TYR 570 HB2 -0.38 0.04 0.02 -0.04 3.06 2.69 1zroA1 TYR 570 HB3 -0.06 -0.07 0.05 -0.04 2.98 2.86 1zroA1 TYR 570 HD2 -0.63 0.10 0.02 -0.04 7.15 6.59 1zroA1 TYR 570 HE2 -0.09 0.02 -0.05 -0.04 6.85 6.69 1zroA1 SER 571 H 0.05 0.57 0.03 -0.55 8.46 8.57 1zroA1 SER 571 HA 0.10 0.09 0.90 -0.75 4.49 4.83 1zroA1 SER 571 HB2 0.11 0.24 0.18 -0.04 3.95 4.44 1zroA1 SER 571 HB3 0.10 -0.16 0.00 -0.04 3.93 3.83 1zroA1 GLU 572 H 0.06 0.25 0.04 -0.55 8.60 8.42 1zroA1 GLU 572 HA 0.01 0.16 0.21 -0.75 4.29 3.92 1zroA1 GLU 572 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1zroA1 GLU 572 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 1zroA1 GLU 572 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 1zroA1 GLU 572 HG3 0.04 0.09 0.01 -0.04 2.34 2.44 1zroA1 LYS 573 H 0.05 0.04 -0.25 -0.55 8.42 7.70 1zroA1 LYS 573 HA 0.02 0.16 0.64 -0.75 4.32 4.38 1zroA1 LYS 573 HB2 0.05 -0.04 0.07 -0.04 1.87 1.90 1zroA1 LYS 573 HB3 0.03 0.03 0.15 -0.04 1.79 1.95 1zroA1 LYS 573 HG2 0.03 -0.07 -0.01 -0.04 1.46 1.37 1zroA1 LYS 573 HG3 0.03 0.03 0.02 -0.04 1.46 1.49 1zroA1 LYS 573 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1zroA1 LYS 573 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1zroA1 LYS 573 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1zroA1 LYS 573 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1zroA1 CYS 574 H 0.05 0.68 -0.47 -0.55 8.50 8.22 1zroA1 CYS 574 HA 0.04 0.12 0.86 -0.75 4.58 4.84 1zroA1 CYS 574 HB2 0.17 0.21 0.01 -0.04 2.97 3.32 1zroA1 CYS 574 HB3 0.20 -0.10 0.11 -0.04 2.97 3.14 1zroA1 SER 575 H 0.01 0.20 -0.12 -0.55 8.46 8.00 1zroA1 SER 575 HA -0.01 0.27 0.44 -0.75 4.49 4.43 1zroA1 SER 575 HB2 -0.01 0.08 0.12 -0.04 3.95 4.09 1zroA1 SER 575 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1zroA1 ASN 576 H -0.02 0.03 -0.22 -0.55 8.53 7.76 1zroA1 ASN 576 HA -0.04 0.18 0.64 -0.75 4.76 4.78 1zroA1 ASN 576 HB2 -0.04 -0.02 0.02 -0.04 2.88 2.80 1zroA1 ASN 576 HB3 -0.05 -0.01 0.04 -0.04 2.79 2.73 1zroA1 ASN 576 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 1zroA1 ASN 576 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 1zroA1 LEU 577 H -0.07 0.21 -0.35 -0.55 8.37 7.61 1zroA1 LEU 577 HA -0.19 0.08 0.44 -0.75 4.35 3.93 1zroA1 LEU 577 HB2 -0.20 0.11 0.08 -0.04 1.64 1.60 1zroA1 LEU 577 HB3 -0.72 -0.11 -0.07 -0.04 1.64 0.69 1zroA1 LEU 577 HG -0.25 0.02 -0.01 -0.04 1.64 1.36 1zroA1 LEU 577 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.78 1zroA1 LEU 577 HD23 -0.34 -0.00 -0.03 -0.04 0.89 0.47 1zroA1 ASN 578 H -0.29 0.16 0.03 -0.55 8.53 7.89 1zroA1 ASN 578 HA -0.06 0.20 0.79 -0.75 4.76 4.93 1zroA1 ASN 578 HB2 -0.11 0.00 0.15 -0.04 2.88 2.88 1zroA1 ASN 578 HB3 -0.05 -0.09 0.08 -0.04 2.79 2.69 1zroA1 ASN 578 HD21 -0.05 0.08 -0.10 -0.04 7.03 6.92 1zroA1 ASN 578 HD22 -0.08 -0.06 -0.05 -0.04 7.74 7.51 1zroA1 PHE 579 H 0.07 0.31 0.03 -0.55 8.34 8.20 1zroA1 PHE 579 HA -0.32 0.05 0.23 -0.75 4.62 3.82 1zroA1 PHE 579 HB2 -0.09 0.01 0.12 -0.04 3.15 3.15 1zroA1 PHE 579 HB3 -0.69 0.03 0.04 -0.04 3.06 2.40 1zroA1 PHE 579 HD2 -0.28 0.03 -0.01 -0.04 7.28 6.98 1zroA1 PHE 579 HE2 -0.40 0.06 -0.06 -0.04 7.38 6.94 1zroA1 PHE 579 HZ -0.02 0.07 0.00 -0.04 7.32 7.33 1zroA1 GLU 580 H 0.06 0.09 -0.31 -0.55 8.60 7.89 1zroA1 GLU 580 HA 0.12 0.11 0.58 -0.75 4.29 4.35 1zroA1 GLU 580 HB2 0.08 0.05 0.10 -0.04 2.09 2.28 1zroA1 GLU 580 HB3 0.10 -0.08 0.07 -0.04 1.99 2.03 1zroA1 GLU 580 HG2 0.02 0.08 -0.33 -0.04 2.34 2.08 1zroA1 GLU 580 HG3 0.04 0.04 -0.06 -0.04 2.34 2.31 1zroA1 ASP 581 H -0.08 0.59 -0.14 -0.55 8.40 8.22 1zroA1 ASP 581 HA 0.00 0.18 0.86 -0.75 4.63 4.92 1zroA1 ASP 581 HB2 -0.09 0.13 0.05 -0.04 2.71 2.76 1zroA1 ASP 581 HB3 -0.05 -0.05 0.08 -0.04 2.70 2.64 1zroA1 GLU 582 H -0.24 0.22 -0.11 -0.55 8.60 7.93 1zroA1 GLU 582 HA -0.33 0.08 0.08 -0.75 4.29 3.37 1zroA1 GLU 582 HB2 -0.66 -0.09 -0.08 -0.04 2.09 1.22 1zroA1 GLU 582 HB3 -0.91 0.07 0.06 -0.04 1.99 1.16 1zroA1 GLU 582 HG2 -0.84 -0.03 -0.05 -0.04 2.34 1.37 1zroA1 GLU 582 HG3 -0.84 0.04 -0.11 -0.04 2.34 1.39 1zroA1 PHE 583 H -0.05 0.09 -0.37 -0.55 8.34 7.45 1zroA1 PHE 583 HA 0.19 0.23 0.73 -0.75 4.62 5.02 1zroA1 PHE 583 HB2 0.04 0.00 -0.00 -0.04 3.15 3.15 1zroA1 PHE 583 HB3 0.04 0.02 0.11 -0.04 3.06 3.18 1zroA1 PHE 583 HD2 -0.01 0.05 -0.04 -0.04 7.28 7.24 1zroA1 PHE 583 HE2 -0.24 -0.01 -0.09 -0.04 7.38 7.00 1zroA1 PHE 583 HZ 0.05 -0.00 -0.15 -0.04 7.32 7.18 1zroA1 LYS 584 H 0.08 0.41 -0.24 -0.55 8.42 8.11 1zroA1 LYS 584 HA 0.13 0.13 0.74 -0.75 4.32 4.57 1zroA1 LYS 584 HB2 0.05 0.06 0.09 -0.04 1.87 2.03 1zroA1 LYS 584 HB3 0.07 -0.09 0.10 -0.04 1.79 1.83 1zroA1 LYS 584 HG2 0.08 0.02 0.00 -0.04 1.46 1.52 1zroA1 LYS 584 HG3 0.07 -0.05 -0.07 -0.04 1.46 1.37 1zroA1 LYS 584 HD2 0.02 0.02 0.10 -0.04 1.69 1.78 1zroA1 LYS 584 HD3 0.04 -0.03 0.04 -0.04 1.68 1.68 1zroA1 LYS 584 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 1zroA1 LYS 584 HE3 0.05 0.13 0.13 -0.04 2.99 3.25 1zroA1 GLU 585 H 0.13 0.18 0.11 -0.55 8.60 8.47 1zroA1 GLU 585 HA 0.26 0.13 0.27 -0.75 4.29 4.20 1zroA1 GLU 585 HB2 0.18 0.05 0.05 -0.04 2.09 2.32 1zroA1 GLU 585 HB3 0.15 0.05 0.09 -0.04 1.99 2.24 1zroA1 GLU 585 HG2 0.09 -0.06 0.07 -0.04 2.34 2.39 1zroA1 GLU 585 HG3 0.09 0.02 -0.22 -0.04 2.34 2.19 1zroA1 GLU 586 H 0.08 0.05 -0.31 -0.55 8.60 7.88 1zroA1 GLU 586 HA 0.05 0.09 0.38 -0.75 4.29 4.05 1zroA1 GLU 586 HB2 0.02 0.01 -0.02 -0.04 2.09 2.06 1zroA1 GLU 586 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 1zroA1 GLU 586 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1zroA1 GLU 586 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1zroA1 LEU 587 H 0.04 0.44 -0.40 -0.55 8.37 7.90 1zroA1 LEU 587 HA -0.10 0.11 0.66 -0.75 4.35 4.26 1zroA1 LEU 587 HB2 -0.16 0.20 0.04 -0.04 1.64 1.67 1zroA1 LEU 587 HB3 -0.33 -0.03 0.13 -0.04 1.64 1.37 1zroA1 LEU 587 HG -0.11 0.01 -0.05 -0.04 1.64 1.45 1zroA1 LEU 587 HD13 -0.05 0.02 -0.14 -0.04 0.93 0.72 1zroA1 LEU 587 HD23 -0.17 -0.03 -0.18 -0.04 0.89 0.47 1zroA1 HIS 588 H 0.13 0.44 -0.59 -0.55 8.41 7.84 1zroA1 HIS 588 HA 0.12 0.12 0.72 -0.75 4.63 4.84 1zroA1 HIS 588 HB2 0.22 0.05 0.13 -0.04 3.26 3.62 1zroA1 HIS 588 HB3 0.27 -0.10 0.13 -0.04 3.20 3.45 1zroA1 HIS 588 HD2 0.11 0.16 -0.23 -0.04 6.97 6.96 1zroA1 HIS 588 HE1 0.23 -0.06 -0.02 -0.04 7.75 7.86 1zroA1 SER 589 H 0.04 0.24 -0.13 -0.55 8.46 8.06 1zroA1 SER 589 HA 0.05 0.11 0.38 -0.75 4.49 4.29 1zroA1 SER 589 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1zroA1 SER 589 HB3 0.01 0.15 0.11 -0.04 3.93 4.16 1zroA1 ASP 590 H 0.03 0.12 -0.08 -0.55 8.40 7.92 1zroA1 ASP 590 HA -0.02 0.08 0.41 -0.75 4.63 4.34 1zroA1 ASP 590 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 1zroA1 ASP 590 HB3 -0.04 0.09 -0.05 -0.04 2.70 2.66 1zroA1 TYR 591 H 0.04 0.07 -0.34 -0.55 8.29 7.51 1zroA1 TYR 591 HA -0.27 0.07 0.45 -0.75 4.56 4.06 1zroA1 TYR 591 HB2 -0.91 -0.03 0.03 -0.04 3.06 2.11 1zroA1 TYR 591 HB3 -0.07 0.19 0.09 -0.04 2.98 3.15 1zroA1 TYR 591 HD2 -0.15 0.02 -0.07 -0.04 7.15 6.91 1zroA1 TYR 591 HE2 0.06 0.05 -0.03 -0.04 6.85 6.89 1zroA1 LYS 592 H 0.08 0.48 -0.07 -0.55 8.42 8.36 1zroA1 LYS 592 HA -0.15 -0.01 0.39 -0.75 4.32 3.80 1zroA1 LYS 592 HB2 0.02 0.09 0.25 -0.04 1.87 2.19 1zroA1 LYS 592 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.69 1zroA1 LYS 592 HG2 0.07 -0.05 0.01 -0.04 1.46 1.45 1zroA1 LYS 592 HG3 0.14 0.20 -0.00 -0.04 1.46 1.76 1zroA1 LYS 592 HD2 0.08 -0.08 -0.23 -0.04 1.69 1.41 1zroA1 LYS 592 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1zroA1 LYS 592 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1zroA1 LYS 592 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1zroA1 ASN 593 H -0.05 0.68 -0.03 -0.55 8.53 8.57 1zroA1 ASN 593 HA -0.06 0.02 0.38 -0.75 4.76 4.35 1zroA1 ASN 593 HB2 -0.05 0.03 0.17 -0.04 2.88 2.99 1zroA1 ASN 593 HB3 -0.04 0.00 0.03 -0.04 2.79 2.74 1zroA1 ASN 593 HD21 -0.01 -0.06 -0.06 -0.04 7.03 6.85 1zroA1 ASN 593 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1zroA1 LYS 594 H -0.11 0.58 -0.00 -0.55 8.42 8.34 1zroA1 LYS 594 HA -0.07 0.10 0.30 -0.75 4.32 3.90 1zroA1 LYS 594 HB2 -0.10 0.07 0.07 -0.04 1.87 1.87 1zroA1 LYS 594 HB3 -0.06 -0.03 0.12 -0.04 1.79 1.78 1zroA1 LYS 594 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.36 1zroA1 LYS 594 HG3 -0.05 -0.04 -0.06 -0.04 1.46 1.28 1zroA1 LYS 594 HD2 -0.04 -0.11 0.06 -0.04 1.69 1.56 1zroA1 LYS 594 HD3 -0.04 0.05 -0.05 -0.04 1.68 1.59 1zroA1 LYS 594 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.95 1zroA1 LYS 594 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1zroA1 CYS 595 H -0.26 0.21 -0.46 -0.55 8.50 7.44 1zroA1 CYS 595 HA -0.15 0.14 0.95 -0.75 4.58 4.76 1zroA1 CYS 595 HB2 -1.10 0.23 0.02 -0.04 2.97 2.07 1zroA1 CYS 595 HB3 -0.35 -0.10 0.03 -0.04 2.97 2.51 1zroA1 THR 596 H -0.24 0.43 0.15 -0.55 8.28 8.07 1zroA1 THR 596 HA -0.12 0.17 0.95 -0.75 4.39 4.63 1zroA1 THR 596 HB -0.10 0.13 0.17 -0.04 4.32 4.47 1zroA1 THR 596 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 1zroA1 MET 597 H -0.10 0.27 0.08 -0.55 8.47 8.17 1zroA1 MET 597 HA -0.04 0.08 0.40 -0.75 4.52 4.21 1zroA1 MET 597 HB2 -0.05 0.21 0.25 -0.04 2.15 2.51 1zroA1 MET 597 HB3 -0.03 -0.07 0.20 -0.04 2.03 2.09 1zroA1 MET 597 HG2 -0.06 0.18 0.08 -0.04 2.63 2.79 1zroA1 MET 597 HG3 -0.04 -0.07 0.06 -0.04 2.56 2.47 1zroA1 MET 597 HE3 -0.03 0.04 -0.23 -0.04 2.10 1.84 1zroA1 CYS 598 H -0.04 0.56 -0.55 -0.55 8.50 7.91 1zroA1 CYS 598 HA -0.02 0.15 0.77 -0.75 4.58 4.72 1zroA1 CYS 598 HB2 -0.04 0.02 -0.29 -0.04 2.97 2.62 1zroA1 CYS 598 HB3 -0.02 -0.03 -0.17 -0.04 2.97 2.70 1zroA1 PRO 599 HA -0.01 0.04 0.29 -0.51 4.44 4.26 1zroA1 PRO 599 HB2 -0.00 -0.16 0.14 -0.04 2.28 2.22 1zroA1 PRO 599 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1zroA1 PRO 599 HG2 -0.01 0.02 0.07 -0.04 2.03 2.08 1zroA1 PRO 599 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1zroA1 PRO 599 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 1zroA1 PRO 599 HD3 -0.01 0.19 0.17 -0.04 3.65 3.95 1zroA1 GLU 600 H -0.00 -0.01 -0.06 -0.55 8.60 7.98 1zroA1 GLU 600 HA 0.00 0.23 0.73 -0.75 4.29 4.49 1zroA1 GLU 600 HB2 0.00 0.06 -0.32 -0.04 2.09 1.80 1zroA1 GLU 600 HB3 0.00 -0.14 0.08 -0.04 1.99 1.89 1zroA1 GLU 600 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.19 1zroA1 GLU 600 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 1zroA1 VAL 601 H 0.01 0.16 0.05 -0.55 8.24 7.91 1zroA1 VAL 601 HA 0.01 0.32 0.76 -0.75 4.13 4.47 1zroA1 VAL 601 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1zroA1 VAL 601 HG13 0.01 0.01 -0.15 -0.04 0.97 0.81 1zroA1 VAL 601 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95