============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 4 1.000 85.688 76.961 15.965 -99.200 -91.000 HIS 16 0.900 77.724 89.831 10.470 -99.200 -91.000 TYR 27 0.840 70.133 83.338 16.539 -99.200 -91.000 PHE 31 1.000 57.490 78.660 15.880 -99.200 -91.000 PHE 43 1.000 73.999 85.011 13.470 -99.200 -91.000 TRP 51 1.040 85.164 75.694 1.415 -99.200 -91.000 TRP6 51 1.020 84.657 73.360 1.328 -99.200 -91.000 TYR 84 0.840 74.451 67.810 21.030 -99.200 -91.000 HIS 100 0.900 71.171 81.927 -11.766 -99.200 -91.000 TYR 111 0.840 72.478 80.949 -4.313 -99.200 -91.000 TYR 117 0.840 56.793 87.282 1.917 -99.200 -91.000 HIS 131 0.900 59.904 74.141 -3.706 -99.200 -91.000 TYR 162 0.840 63.679 63.738 -4.852 -99.200 -91.000 PHE 168 1.000 76.113 66.902 -1.317 -99.200 -91.000 HIS 182 0.900 76.611 65.022 -6.933 -99.200 -91.000 HIS 210 0.900 69.578 73.240 -19.768 -99.200 -91.000 HIS 214 0.900 62.942 62.772 -12.270 -99.200 -91.000 HIS 216 0.900 58.913 68.177 -10.737 -99.200 -91.000 TYR 218 0.840 60.097 64.589 -12.925 -99.200 -91.000 TYR 220 0.840 52.283 63.712 -3.598 -99.200 -91.000 HIS 222 0.900 52.095 60.144 -12.104 -99.200 -91.000 TYR 235 0.840 56.682 56.680 4.502 -99.200 -91.000 PHE 243 1.000 70.087 61.616 -5.109 -99.200 -91.000 PHE 255 1.000 78.482 75.468 0.938 -99.200 -91.000 PHE 262 1.000 56.176 72.446 -9.929 -99.200 -91.000 PHE 271 1.000 34.350 75.601 -4.385 -99.200 -91.000 TYR 272 0.840 35.394 77.296 6.422 -99.200 -91.000 HIS 287 0.900 33.177 61.774 -6.912 -99.200 -91.000 PHE 292 1.000 35.942 66.988 -8.214 -99.200 -91.000 TYR 301 0.840 39.860 67.631 10.165 -99.200 -91.000 HIS 303 0.900 37.543 68.320 16.342 -99.200 -91.000 TYR 307 0.840 36.885 78.120 13.670 -99.200 -91.000 TRP 319 1.040 30.262 75.862 6.964 -99.200 -91.000 TRP6 319 1.020 28.410 77.086 6.196 -99.200 -91.000 TYR 323 0.840 27.723 72.172 9.127 -99.200 -91.000 HIS 325 0.900 34.900 65.907 12.240 -99.200 -91.000 HIS 326 0.900 34.555 74.285 10.435 -99.200 -91.000 TRP 342 1.040 30.847 65.190 -6.623 -99.200 -91.000 TRP6 342 1.020 31.607 65.137 -4.385 -99.200 -91.000 TYR 346 0.840 29.404 64.226 -0.605 -99.200 -91.000 PHE 347 1.000 28.535 68.769 1.675 -99.200 -91.000 PHE 354 1.000 29.177 73.986 -1.551 -99.200 -91.000 PHE 355 1.000 31.595 79.761 4.070 -99.200 -91.000 PHE 366 1.000 43.623 77.699 2.379 -99.200 -91.000 HIS 368 0.900 40.893 80.116 12.921 -99.200 -91.000 PHE 370 1.000 48.424 76.877 6.349 -99.200 -91.000 TYR 379 0.840 45.041 75.664 26.017 -99.200 -91.000 HIS 383 0.900 45.474 77.715 29.737 -99.200 -91.000 TRP 404 1.040 38.722 61.091 8.063 -99.200 -91.000 TRP6 404 1.020 38.608 63.069 9.390 -99.200 -91.000 TYR 405 0.840 37.307 62.751 14.925 -99.200 -91.000 HIS 407 0.900 36.075 57.721 16.724 -99.200 -91.000 HIS 418 0.900 41.370 72.098 25.095 -99.200 -91.000 TYR 421 0.840 42.188 64.737 16.830 -99.200 -91.000 TYR 422 0.840 47.193 71.444 13.543 -99.200 -91.000 HIS 424 0.900 49.211 69.820 5.346 -99.200 -91.000 PHE 425 1.000 39.952 64.585 4.882 -99.200 -91.000 TYR 428 0.840 42.996 59.630 4.362 -99.200 -91.000 PHE 430 1.000 44.084 63.539 8.801 -99.200 -91.000 HIS 431 0.900 50.622 68.488 10.631 -99.200 -91.000 TYR 434 0.840 46.856 63.626 20.876 -99.200 -91.000 HIS 443 0.900 58.967 57.564 27.429 -99.200 -91.000 TYR 460 0.840 55.017 56.388 14.268 -99.200 -91.000 HIS 464 0.900 55.131 69.122 11.453 -99.200 -91.000 HIS 468 0.900 67.524 66.122 18.651 -99.200 -91.000 TYR 470 0.840 57.597 61.680 15.689 -99.200 -91.000 PHE 479 1.000 69.499 60.553 3.060 -99.200 -91.000 TYR 480 0.840 68.644 61.294 9.433 -99.200 -91.000 TRP 502 1.040 78.706 56.357 17.844 -99.200 -91.000 TRP6 502 1.020 78.205 54.355 19.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0xB1 ASN 1009 HA 0.11 -0.02 0.19 -0.75 4.76 4.29 1f0xB1 ASN 1009 HB2 0.03 0.05 0.06 -0.04 2.88 2.98 1f0xB1 ASN 1009 HB3 0.05 0.01 -0.06 -0.04 2.79 2.75 1f0xB1 ASN 1009 HD21 0.09 0.03 0.02 -0.04 7.03 7.12 1f0xB1 ASN 1009 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.76 1f0xB1 LYS 1010 H 0.04 0.25 0.13 -0.55 8.42 8.29 1f0xB1 LYS 1010 HA 0.03 0.12 0.49 -0.75 4.32 4.20 1f0xB1 LYS 1010 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 1f0xB1 LYS 1010 HB3 0.01 0.01 0.01 -0.04 1.79 1.79 1f0xB1 LYS 1010 HG2 0.02 0.03 0.03 -0.04 1.46 1.49 1f0xB1 LYS 1010 HG3 0.02 0.04 0.10 -0.04 1.46 1.57 1f0xB1 LYS 1010 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1f0xB1 LYS 1010 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1f0xB1 LYS 1010 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1f0xB1 LYS 1010 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1f0xB1 ALA 1011 H 0.05 0.16 0.01 -0.55 8.40 8.07 1f0xB1 ALA 1011 HA 0.03 0.08 0.41 -0.75 4.34 4.10 1f0xB1 ALA 1011 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1f0xB1 PHE 1012 H 0.18 0.13 -0.30 -0.55 8.34 7.80 1f0xB1 PHE 1012 HA -0.02 0.07 0.31 -0.75 4.62 4.22 1f0xB1 PHE 1012 HB2 -0.02 0.05 0.05 -0.04 3.15 3.20 1f0xB1 PHE 1012 HB3 -0.02 0.05 0.05 -0.04 3.06 3.10 1f0xB1 PHE 1012 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.13 1f0xB1 PHE 1012 HE2 -0.04 -0.04 -0.36 -0.04 7.38 6.90 1f0xB1 PHE 1012 HZ -0.05 0.01 -0.15 -0.04 7.32 7.08 1f0xB1 LEU 1013 H 0.05 0.50 -0.16 -0.55 8.37 8.21 1f0xB1 LEU 1013 HA -0.40 0.02 0.36 -0.75 4.35 3.57 1f0xB1 LEU 1013 HB2 -0.02 0.08 0.11 -0.04 1.64 1.76 1f0xB1 LEU 1013 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 1f0xB1 LEU 1013 HG 0.10 0.03 0.05 -0.04 1.64 1.78 1f0xB1 LEU 1013 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1f0xB1 LEU 1013 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 1f0xB1 ASN 1014 H -0.04 0.57 -0.35 -0.55 8.53 8.16 1f0xB1 ASN 1014 HA -0.05 -0.00 0.46 -0.75 4.76 4.42 1f0xB1 ASN 1014 HB2 -0.01 0.24 0.21 -0.04 2.88 3.28 1f0xB1 ASN 1014 HB3 -0.02 -0.05 -0.05 -0.04 2.79 2.63 1f0xB1 ASN 1014 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1f0xB1 ASN 1014 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 1f0xB1 GLU 1015 H -0.07 0.66 -0.13 -0.55 8.60 8.52 1f0xB1 GLU 1015 HA -0.04 -0.03 0.36 -0.75 4.29 3.82 1f0xB1 GLU 1015 HB2 -0.00 0.02 0.10 -0.04 2.09 2.16 1f0xB1 GLU 1015 HB3 -0.06 0.17 0.18 -0.04 1.99 2.24 1f0xB1 GLU 1015 HG2 -0.04 -0.01 -0.21 -0.04 2.34 2.04 1f0xB1 GLU 1015 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 1f0xB1 LEU 1016 H -0.29 0.51 -0.19 -0.55 8.37 7.85 1f0xB1 LEU 1016 HA -0.14 -0.02 0.33 -0.75 4.35 3.77 1f0xB1 LEU 1016 HB2 -0.28 0.13 0.06 -0.04 1.64 1.51 1f0xB1 LEU 1016 HB3 -0.19 -0.04 -0.06 -0.04 1.64 1.31 1f0xB1 LEU 1016 HG -1.05 0.17 -0.08 -0.04 1.64 0.64 1f0xB1 LEU 1016 HD13 -0.43 -0.01 -0.13 -0.04 0.93 0.32 1f0xB1 LEU 1016 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.51 1f0xB1 ALA 1017 H -0.10 0.52 -0.26 -0.55 8.40 8.01 1f0xB1 ALA 1017 HA -0.02 0.04 0.13 -0.75 4.34 3.74 1f0xB1 ALA 1017 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 1f0xB1 ARG 1018 H -0.04 0.54 -0.23 -0.55 8.46 8.17 1f0xB1 ARG 1018 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 1f0xB1 ARG 1018 HB2 -0.02 0.02 0.08 -0.04 1.90 1.94 1f0xB1 ARG 1018 HB3 -0.02 0.14 0.15 -0.04 1.80 2.02 1f0xB1 ARG 1018 HG2 0.00 -0.00 -0.16 -0.04 1.67 1.47 1f0xB1 ARG 1018 HG3 -0.00 -0.05 0.01 -0.04 1.67 1.59 1f0xB1 ARG 1018 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1f0xB1 ARG 1018 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 1f0xB1 LEU 1019 H -0.03 0.53 -0.16 -0.55 8.37 8.16 1f0xB1 LEU 1019 HA 0.01 0.00 0.38 -0.75 4.35 3.99 1f0xB1 LEU 1019 HB2 -0.03 0.09 0.09 -0.04 1.64 1.76 1f0xB1 LEU 1019 HB3 0.00 -0.12 -0.05 -0.04 1.64 1.43 1f0xB1 LEU 1019 HG -0.02 0.17 0.02 -0.04 1.64 1.77 1f0xB1 LEU 1019 HD13 -0.03 -0.04 -0.28 -0.04 0.93 0.54 1f0xB1 LEU 1019 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1f0xB1 VAL 1020 H 0.00 0.61 -0.05 -0.55 8.24 8.25 1f0xB1 VAL 1020 HA 0.02 0.15 1.09 -0.75 4.13 4.65 1f0xB1 VAL 1020 HB 0.05 0.02 0.01 -0.04 2.12 2.16 1f0xB1 VAL 1020 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.70 1f0xB1 VAL 1020 HG23 0.07 0.12 -0.22 -0.04 0.95 0.87 1f0xB1 GLY 1021 H 0.03 0.48 -0.13 -0.55 8.43 8.26 1f0xB1 GLY 1021 HA2 0.03 0.02 0.41 -0.51 4.01 3.97 1f0xB1 GLY 1021 HA3 0.12 0.16 0.84 -0.51 4.01 4.62 1f0xB1 SER 1022 H -0.01 0.16 0.16 -0.55 8.46 8.22 1f0xB1 SER 1022 HA -0.02 0.08 0.39 -0.75 4.49 4.18 1f0xB1 SER 1022 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 1f0xB1 SER 1022 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 1f0xB1 SER 1023 H -0.11 0.05 -0.22 -0.55 8.46 7.63 1f0xB1 SER 1023 HA -0.14 0.10 0.45 -0.75 4.49 4.14 1f0xB1 SER 1023 HB2 -0.31 0.02 0.12 -0.04 3.95 3.75 1f0xB1 SER 1023 HB3 -0.17 -0.05 0.08 -0.04 3.93 3.75 1f0xB1 HIS 1024 H -0.04 0.57 -0.64 -0.55 8.41 7.76 1f0xB1 HIS 1024 HA -0.01 0.16 0.85 -0.75 4.63 4.87 1f0xB1 HIS 1024 HB2 0.04 0.12 -0.08 -0.04 3.26 3.30 1f0xB1 HIS 1024 HB3 0.14 -0.05 0.21 -0.04 3.20 3.45 1f0xB1 HIS 1024 HD2 -0.00 0.25 0.09 -0.04 6.97 7.26 1f0xB1 HIS 1024 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.56 1f0xB1 LEU 1025 H 0.03 0.45 -0.16 -0.55 8.37 8.15 1f0xB1 LEU 1025 HA 0.08 0.20 0.92 -0.75 4.35 4.80 1f0xB1 LEU 1025 HB2 0.00 -0.01 -0.21 -0.04 1.64 1.38 1f0xB1 LEU 1025 HB3 -0.00 0.04 0.09 -0.04 1.64 1.72 1f0xB1 LEU 1025 HG -0.02 -0.02 -0.29 -0.04 1.64 1.26 1f0xB1 LEU 1025 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.74 1f0xB1 LEU 1025 HD23 -0.09 -0.05 -0.09 -0.04 0.89 0.63 1f0xB1 LEU 1026 H 0.07 0.71 0.29 -0.55 8.37 8.89 1f0xB1 LEU 1026 HA 0.05 0.14 0.96 -0.75 4.35 4.75 1f0xB1 LEU 1026 HB2 0.15 0.02 0.06 -0.04 1.64 1.83 1f0xB1 LEU 1026 HB3 0.11 -0.08 -0.06 -0.04 1.64 1.57 1f0xB1 LEU 1026 HG 0.18 0.01 -0.42 -0.04 1.64 1.37 1f0xB1 LEU 1026 HD13 0.24 0.02 -0.13 -0.04 0.93 1.03 1f0xB1 LEU 1026 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1f0xB1 THR 1027 H 0.03 -0.04 0.21 -0.55 8.28 7.93 1f0xB1 THR 1027 HA 0.03 0.38 1.11 -0.75 4.39 5.15 1f0xB1 THR 1027 HB 0.02 0.06 0.14 -0.04 4.32 4.49 1f0xB1 THR 1027 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 1f0xB1 ASP 1028 H 0.03 -0.07 0.18 -0.55 8.40 7.99 1f0xB1 ASP 1028 HA 0.02 0.20 0.58 -0.75 4.63 4.67 1f0xB1 ASP 1028 HB2 0.02 0.06 0.19 -0.04 2.71 2.94 1f0xB1 ASP 1028 HB3 0.03 -0.09 0.21 -0.04 2.70 2.81 1f0xB1 PRO 1029 HA 0.04 0.12 0.31 -0.51 4.44 4.39 1f0xB1 PRO 1029 HB2 0.02 -0.03 0.09 -0.04 2.28 2.32 1f0xB1 PRO 1029 HB3 0.02 0.07 0.08 -0.04 2.02 2.14 1f0xB1 PRO 1029 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 1f0xB1 PRO 1029 HG3 0.02 0.13 0.15 -0.04 2.03 2.29 1f0xB1 PRO 1029 HD2 0.02 0.01 0.26 -0.04 3.68 3.93 1f0xB1 PRO 1029 HD3 0.02 0.37 0.40 -0.04 3.65 4.40 1f0xB1 ALA 1030 H 0.02 0.09 -0.21 -0.55 8.40 7.76 1f0xB1 ALA 1030 HA 0.02 0.11 0.42 -0.75 4.34 4.13 1f0xB1 ALA 1030 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1f0xB1 LYS 1031 H 0.04 0.14 -0.27 -0.55 8.42 7.78 1f0xB1 LYS 1031 HA 0.06 0.09 0.45 -0.75 4.32 4.16 1f0xB1 LYS 1031 HB2 0.06 0.01 0.17 -0.04 1.87 2.07 1f0xB1 LYS 1031 HB3 0.09 0.02 0.01 -0.04 1.79 1.86 1f0xB1 LYS 1031 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 1f0xB1 LYS 1031 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 1f0xB1 LYS 1031 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1f0xB1 LYS 1031 HD3 0.04 0.06 0.03 -0.04 1.68 1.77 1f0xB1 LYS 1031 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1f0xB1 LYS 1031 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1f0xB1 THR 1032 H 0.09 0.49 -0.18 -0.55 8.28 8.14 1f0xB1 THR 1032 HA 0.39 0.11 0.57 -0.75 4.39 4.70 1f0xB1 THR 1032 HB 0.15 -0.02 -0.08 -0.04 4.32 4.32 1f0xB1 THR 1032 HG23 0.10 0.05 -0.36 -0.04 1.22 0.97 1f0xB1 ALA 1033 H 0.05 0.36 -0.40 -0.55 8.40 7.87 1f0xB1 ALA 1033 HA 0.02 0.02 0.32 -0.75 4.34 3.94 1f0xB1 ALA 1033 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 1f0xB1 ARG 1034 H -0.10 0.19 -0.31 -0.55 8.46 7.69 1f0xB1 ARG 1034 HA -0.14 0.11 0.35 -0.75 4.34 3.90 1f0xB1 ARG 1034 HB2 -0.26 0.02 0.09 -0.04 1.90 1.71 1f0xB1 ARG 1034 HB3 -0.17 -0.02 0.06 -0.04 1.80 1.63 1f0xB1 ARG 1034 HG2 -0.38 0.07 -0.04 -0.04 1.67 1.28 1f0xB1 ARG 1034 HG3 -1.37 0.01 -0.23 -0.04 1.67 0.04 1f0xB1 ARG 1034 HD2 -0.14 -0.01 -0.00 -0.04 3.22 3.02 1f0xB1 ARG 1034 HD3 -0.10 0.01 -0.02 -0.04 3.22 3.07 1f0xB1 TYR 1035 H -0.06 0.65 -0.35 -0.55 8.29 7.98 1f0xB1 TYR 1035 HA 0.04 0.12 0.68 -0.75 4.56 4.65 1f0xB1 TYR 1035 HB2 0.02 0.10 -0.03 -0.04 3.06 3.12 1f0xB1 TYR 1035 HB3 -0.01 -0.07 0.02 -0.04 2.98 2.88 1f0xB1 TYR 1035 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.16 1f0xB1 TYR 1035 HE2 0.21 0.01 -0.06 -0.04 6.85 6.97 1f0xB1 ARG 1036 H 0.04 0.38 -0.10 -0.55 8.46 8.24 1f0xB1 ARG 1036 HA 0.06 0.13 0.82 -0.75 4.34 4.60 1f0xB1 ARG 1036 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 1f0xB1 ARG 1036 HB3 0.04 0.14 0.18 -0.04 1.80 2.12 1f0xB1 ARG 1036 HG2 0.05 -0.02 -0.21 -0.04 1.67 1.45 1f0xB1 ARG 1036 HG3 0.10 0.05 -0.25 -0.04 1.67 1.53 1f0xB1 ARG 1036 HD2 0.03 0.06 0.05 -0.04 3.22 3.32 1f0xB1 ARG 1036 HD3 0.04 -0.03 -0.10 -0.04 3.22 3.09 1f0xB1 LYS 1037 H 0.00 0.19 -0.23 -0.55 8.42 7.83 1f0xB1 LYS 1037 HA 0.02 0.21 0.98 -0.75 4.32 4.78 1f0xB1 LYS 1037 HB2 -0.01 -0.08 -0.03 -0.04 1.87 1.71 1f0xB1 LYS 1037 HB3 -0.04 0.00 0.05 -0.04 1.79 1.77 1f0xB1 LYS 1037 HG2 -0.04 0.25 -0.36 -0.04 1.46 1.27 1f0xB1 LYS 1037 HG3 -0.01 -0.05 -0.11 -0.04 1.46 1.24 1f0xB1 LYS 1037 HD2 -0.03 -0.08 -0.09 -0.04 1.69 1.45 1f0xB1 LYS 1037 HD3 -0.06 -0.03 -0.10 -0.04 1.68 1.45 1f0xB1 LYS 1037 HE2 -0.06 0.11 -0.13 -0.04 2.99 2.87 1f0xB1 LYS 1037 HE3 -0.02 -0.05 -0.11 -0.04 2.99 2.76 1f0xB1 GLY 1038 H 0.04 0.87 0.07 -0.55 8.43 8.86 1f0xB1 GLY 1038 HA2 0.09 -0.07 0.26 -0.51 4.01 3.77 1f0xB1 GLY 1038 HA3 0.08 0.23 0.32 -0.51 4.01 4.13 1f0xB1 PHE 1039 H 0.21 0.09 0.09 -0.55 8.34 8.18 1f0xB1 PHE 1039 HA 0.00 0.15 0.33 -0.75 4.62 4.35 1f0xB1 PHE 1039 HB2 0.00 0.13 0.17 -0.04 3.15 3.41 1f0xB1 PHE 1039 HB3 -0.00 -0.09 -0.02 -0.04 3.06 2.91 1f0xB1 PHE 1039 HD2 0.00 0.08 -0.13 -0.04 7.28 7.20 1f0xB1 PHE 1039 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 1f0xB1 PHE 1039 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1f0xB1 ARG 1040 H 0.19 -0.05 -0.08 -0.55 8.46 7.96 1f0xB1 ARG 1040 HA 0.09 0.20 0.79 -0.75 4.34 4.67 1f0xB1 ARG 1040 HB2 0.18 -0.07 0.01 -0.04 1.90 1.98 1f0xB1 ARG 1040 HB3 0.11 -0.01 0.04 -0.04 1.80 1.90 1f0xB1 ARG 1040 HG2 0.09 -0.00 -0.15 -0.04 1.67 1.56 1f0xB1 ARG 1040 HG3 0.10 0.03 0.06 -0.04 1.67 1.82 1f0xB1 ARG 1040 HD2 0.11 -0.03 -0.06 -0.04 3.22 3.19 1f0xB1 ARG 1040 HD3 0.13 -0.03 -0.03 -0.04 3.22 3.24 1f0xB1 SER 1041 H 0.08 0.08 0.00 -0.55 8.46 8.09 1f0xB1 SER 1041 HA 0.03 0.19 0.33 -0.75 4.49 4.29 1f0xB1 SER 1041 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 1f0xB1 SER 1041 HB3 0.05 0.17 -0.24 -0.04 3.93 3.87 1f0xB1 GLY 1042 H 0.04 0.13 0.05 -0.55 8.43 8.10 1f0xB1 GLY 1042 HA2 0.05 0.01 0.42 -0.51 4.01 3.97 1f0xB1 GLY 1042 HA3 0.08 0.08 0.72 -0.51 4.01 4.38 1f0xB1 GLN 1043 H 0.02 0.15 0.29 -0.55 8.47 8.39 1f0xB1 GLN 1043 HA 0.04 0.52 0.77 -0.75 4.36 4.94 1f0xB1 GLN 1043 HB2 0.02 0.08 -0.16 -0.04 2.15 2.05 1f0xB1 GLN 1043 HB3 0.02 -0.14 -0.05 -0.04 2.02 1.81 1f0xB1 GLN 1043 HG2 0.02 -0.07 -0.19 -0.04 2.40 2.12 1f0xB1 GLN 1043 HG3 0.02 0.18 -0.01 -0.04 2.39 2.54 1f0xB1 GLN 1043 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 1f0xB1 GLN 1043 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.50 1f0xB1 GLY 1044 H 0.04 0.51 0.26 -0.55 8.43 8.69 1f0xB1 GLY 1044 HA2 0.04 -0.08 0.37 -0.51 4.01 3.83 1f0xB1 GLY 1044 HA3 0.07 0.13 0.09 -0.51 4.01 3.80 1f0xB1 ASP 1045 H 0.06 0.19 0.03 -0.55 8.40 8.14 1f0xB1 ASP 1045 HA 0.03 0.15 0.66 -0.75 4.63 4.71 1f0xB1 ASP 1045 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 1f0xB1 ASP 1045 HB3 0.02 0.01 -0.03 -0.04 2.70 2.67 1f0xB1 ALA 1046 H 0.02 0.28 0.13 -0.55 8.40 8.28 1f0xB1 ALA 1046 HA -0.04 0.06 0.80 -0.75 4.34 4.41 1f0xB1 ALA 1046 HB3 -0.01 0.04 -0.14 -0.04 1.41 1.26 1f0xB1 LEU 1047 H -0.01 0.25 0.31 -0.55 8.37 8.37 1f0xB1 LEU 1047 HA 0.02 0.01 0.50 -0.75 4.35 4.13 1f0xB1 LEU 1047 HB2 0.03 -0.09 0.15 -0.04 1.64 1.68 1f0xB1 LEU 1047 HB3 0.04 0.10 0.08 -0.04 1.64 1.83 1f0xB1 LEU 1047 HG 0.10 0.02 -0.25 -0.04 1.64 1.46 1f0xB1 LEU 1047 HD13 0.06 -0.00 0.06 -0.04 0.93 1.00 1f0xB1 LEU 1047 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1f0xB1 ALA 1048 H 0.01 0.33 0.12 -0.55 8.40 8.31 1f0xB1 ALA 1048 HA 0.01 0.27 0.81 -0.75 4.34 4.67 1f0xB1 ALA 1048 HB3 -0.00 -0.01 -0.18 -0.04 1.41 1.18 1f0xB1 VAL 1049 H -0.04 0.57 0.31 -0.55 8.24 8.52 1f0xB1 VAL 1049 HA -0.23 0.33 0.97 -0.75 4.13 4.44 1f0xB1 VAL 1049 HB -0.12 -0.08 0.11 -0.04 2.12 1.98 1f0xB1 VAL 1049 HG13 -1.07 0.00 -0.13 -0.04 0.97 -0.27 1f0xB1 VAL 1049 HG23 0.00 0.00 -0.17 -0.04 0.95 0.74 1f0xB1 VAL 1050 H -0.35 0.64 0.40 -0.55 8.24 8.38 1f0xB1 VAL 1050 HA -0.07 0.32 1.00 -0.75 4.13 4.62 1f0xB1 VAL 1050 HB -0.10 -0.03 -0.10 -0.04 2.12 1.84 1f0xB1 VAL 1050 HG13 -0.13 0.01 -0.02 -0.04 0.97 0.79 1f0xB1 VAL 1050 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.79 1f0xB1 PHE 1051 H 0.20 0.60 0.21 -0.55 8.34 8.79 1f0xB1 PHE 1051 HA -0.07 0.35 1.14 -0.75 4.62 5.28 1f0xB1 PHE 1051 HB2 0.07 0.01 0.23 -0.04 3.15 3.43 1f0xB1 PHE 1051 HB3 -0.03 -0.05 0.07 -0.04 3.06 3.01 1f0xB1 PHE 1051 HD2 -0.05 0.06 -0.16 -0.04 7.28 7.09 1f0xB1 PHE 1051 HE2 -0.26 -0.02 -0.16 -0.04 7.38 6.90 1f0xB1 PHE 1051 HZ -0.92 0.01 -0.12 -0.04 7.32 6.25 1f0xB1 PRO 1052 HA -0.02 0.04 0.41 -0.51 4.44 4.36 1f0xB1 PRO 1052 HB2 -0.02 -0.06 -0.10 -0.04 2.28 2.07 1f0xB1 PRO 1052 HB3 -0.02 0.05 -0.13 -0.04 2.02 1.88 1f0xB1 PRO 1052 HG2 -0.05 -0.01 0.02 -0.04 2.03 1.95 1f0xB1 PRO 1052 HG3 -0.07 0.00 -0.03 -0.04 2.03 1.89 1f0xB1 PRO 1052 HD2 -0.07 0.50 0.25 -0.04 3.68 4.32 1f0xB1 PRO 1052 HD3 -0.09 0.07 -0.21 -0.04 3.65 3.38 1f0xB1 GLY 1053 H -0.06 0.10 0.20 -0.55 8.43 8.13 1f0xB1 GLY 1053 HA2 -0.08 0.19 0.66 -0.51 4.01 4.27 1f0xB1 GLY 1053 HA3 -0.10 0.07 0.34 -0.51 4.01 3.80 1f0xB1 SER 1054 H -0.01 0.12 0.05 -0.55 8.46 8.08 1f0xB1 SER 1054 HA -0.02 0.27 0.60 -0.75 4.49 4.59 1f0xB1 SER 1054 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 1f0xB1 SER 1054 HB3 -0.01 0.22 -0.07 -0.04 3.93 4.03 1f0xB1 LEU 1055 H 0.03 0.27 0.14 -0.55 8.37 8.26 1f0xB1 LEU 1055 HA 0.12 0.15 0.45 -0.75 4.35 4.32 1f0xB1 LEU 1055 HB2 0.13 0.04 0.16 -0.04 1.64 1.93 1f0xB1 LEU 1055 HB3 0.42 -0.00 0.03 -0.04 1.64 2.05 1f0xB1 LEU 1055 HG 0.05 0.01 0.04 -0.04 1.64 1.71 1f0xB1 LEU 1055 HD13 0.41 0.02 -0.02 -0.04 0.93 1.29 1f0xB1 LEU 1055 HD23 0.15 0.02 0.05 -0.04 0.89 1.07 1f0xB1 LEU 1056 H 0.10 0.15 -0.12 -0.55 8.37 7.95 1f0xB1 LEU 1056 HA 0.23 0.06 0.29 -0.75 4.35 4.18 1f0xB1 LEU 1056 HB2 0.06 -0.00 -0.05 -0.04 1.64 1.60 1f0xB1 LEU 1056 HB3 0.07 0.04 -0.00 -0.04 1.64 1.71 1f0xB1 LEU 1056 HG 0.12 0.05 -0.17 -0.04 1.64 1.60 1f0xB1 LEU 1056 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 1f0xB1 LEU 1056 HD23 0.04 0.03 -0.04 -0.04 0.89 0.87 1f0xB1 GLU 1057 H 0.08 0.05 -0.39 -0.55 8.60 7.81 1f0xB1 GLU 1057 HA 0.08 0.12 0.43 -0.75 4.29 4.16 1f0xB1 GLU 1057 HB2 0.03 -0.13 0.12 -0.04 2.09 2.07 1f0xB1 GLU 1057 HB3 0.02 0.04 -0.09 -0.04 1.99 1.91 1f0xB1 GLU 1057 HG2 0.02 0.24 0.02 -0.04 2.34 2.58 1f0xB1 GLU 1057 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 1f0xB1 LEU 1058 H 0.10 0.39 -0.23 -0.55 8.37 8.08 1f0xB1 LEU 1058 HA -0.01 0.06 0.38 -0.75 4.35 4.02 1f0xB1 LEU 1058 HB2 -0.09 0.04 0.06 -0.04 1.64 1.61 1f0xB1 LEU 1058 HB3 -0.01 0.09 0.19 -0.04 1.64 1.87 1f0xB1 LEU 1058 HG -0.36 -0.03 -0.32 -0.04 1.64 0.89 1f0xB1 LEU 1058 HD13 -0.13 -0.00 -0.04 -0.04 0.93 0.72 1f0xB1 LEU 1058 HD23 -0.79 -0.01 -0.07 -0.04 0.89 -0.02 1f0xB1 TRP 1059 H 0.51 0.59 -0.15 -0.55 7.97 8.37 1f0xB1 TRP 1059 HA 0.37 0.03 0.36 -0.75 4.62 4.63 1f0xB1 TRP 1059 HB2 0.20 -0.03 0.03 -0.04 3.23 3.39 1f0xB1 TRP 1059 HB3 0.13 0.08 0.11 -0.04 3.23 3.51 1f0xB1 TRP 1059 HD1 0.02 0.04 -0.15 -0.04 7.22 7.09 1f0xB1 TRP 1059 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.09 1f0xB1 TRP 1059 HE3 -0.08 0.01 -0.07 -0.04 7.59 7.41 1f0xB1 TRP 1059 HZ2 -0.04 0.04 -0.03 -0.04 7.44 7.37 1f0xB1 TRP 1059 HZ3 -0.09 0.11 -0.32 -0.04 7.13 6.78 1f0xB1 TRP 1059 HH2 -0.06 0.07 -0.33 -0.04 7.19 6.83 1f0xB1 ARG 1060 H 0.19 0.49 -0.21 -0.55 8.46 8.37 1f0xB1 ARG 1060 HA -0.21 0.01 0.45 -0.75 4.34 3.84 1f0xB1 ARG 1060 HB2 0.06 0.08 0.13 -0.04 1.90 2.12 1f0xB1 ARG 1060 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1f0xB1 ARG 1060 HG2 0.13 -0.04 -0.01 -0.04 1.67 1.71 1f0xB1 ARG 1060 HG3 0.30 -0.01 0.02 -0.04 1.67 1.93 1f0xB1 ARG 1060 HD2 0.12 0.01 -0.13 -0.04 3.22 3.18 1f0xB1 ARG 1060 HD3 0.08 0.03 -0.04 -0.04 3.22 3.24 1f0xB1 VAL 1061 H -0.00 0.66 -0.17 -0.55 8.24 8.17 1f0xB1 VAL 1061 HA -0.04 0.02 0.37 -0.75 4.13 3.73 1f0xB1 VAL 1061 HB -0.02 0.11 0.14 -0.04 2.12 2.31 1f0xB1 VAL 1061 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1f0xB1 VAL 1061 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1f0xB1 LEU 1062 H -0.08 0.53 -0.28 -0.55 8.37 7.99 1f0xB1 LEU 1062 HA -0.06 0.04 0.32 -0.75 4.35 3.90 1f0xB1 LEU 1062 HB2 -0.19 0.14 0.15 -0.04 1.64 1.70 1f0xB1 LEU 1062 HB3 -0.16 -0.05 -0.06 -0.04 1.64 1.34 1f0xB1 LEU 1062 HG -0.01 0.08 -0.01 -0.04 1.64 1.65 1f0xB1 LEU 1062 HD13 0.24 -0.04 -0.13 -0.04 0.93 0.96 1f0xB1 LEU 1062 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 1f0xB1 LYS 1063 H -0.42 0.48 -0.14 -0.55 8.42 7.79 1f0xB1 LYS 1063 HA -0.31 -0.01 0.33 -0.75 4.32 3.58 1f0xB1 LYS 1063 HB2 -0.34 0.09 0.18 -0.04 1.87 1.75 1f0xB1 LYS 1063 HB3 -0.18 -0.02 -0.05 -0.04 1.79 1.50 1f0xB1 LYS 1063 HG2 -0.36 -0.02 0.04 -0.04 1.46 1.09 1f0xB1 LYS 1063 HG3 -1.16 0.04 0.03 -0.04 1.46 0.33 1f0xB1 LYS 1063 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.51 1f0xB1 LYS 1063 HD3 -0.19 -0.01 -0.03 -0.04 1.68 1.41 1f0xB1 LYS 1063 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1f0xB1 LYS 1063 HE3 -0.00 0.02 0.00 -0.04 2.99 2.96 1f0xB1 ALA 1064 H -0.07 0.52 -0.30 -0.55 8.40 8.01 1f0xB1 ALA 1064 HA 0.05 -0.02 0.39 -0.75 4.34 4.00 1f0xB1 ALA 1064 HB3 0.11 0.04 0.04 -0.04 1.41 1.56 1f0xB1 CYS 1065 H 0.06 0.54 -0.24 -0.55 8.50 8.30 1f0xB1 CYS 1065 HA -0.10 -0.01 0.35 -0.75 4.58 4.07 1f0xB1 CYS 1065 HB2 -0.01 0.13 0.09 -0.04 2.97 3.13 1f0xB1 CYS 1065 HB3 -0.04 -0.02 -0.13 -0.04 2.97 2.75 1f0xB1 VAL 1066 H -0.08 0.47 -0.16 -0.55 8.24 7.92 1f0xB1 VAL 1066 HA -0.08 0.09 0.48 -0.75 4.13 3.86 1f0xB1 VAL 1066 HB -0.11 0.03 0.12 -0.04 2.12 2.12 1f0xB1 VAL 1066 HG13 -0.06 -0.04 -0.05 -0.04 0.97 0.79 1f0xB1 VAL 1066 HG23 -0.08 0.00 -0.05 -0.04 0.95 0.78 1f0xB1 THR 1067 H -0.06 0.46 -0.09 -0.55 8.28 8.04 1f0xB1 THR 1067 HA -0.05 0.08 0.62 -0.75 4.39 4.29 1f0xB1 THR 1067 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 1f0xB1 THR 1067 HG23 -0.04 0.06 0.06 -0.04 1.22 1.26 1f0xB1 ALA 1068 H -0.13 0.51 -0.13 -0.55 8.40 8.11 1f0xB1 ALA 1068 HA -0.14 0.05 0.50 -0.75 4.34 4.00 1f0xB1 ALA 1068 HB3 -0.55 -0.03 0.09 -0.04 1.41 0.88 1f0xB1 ASP 1069 H -0.13 0.20 -0.99 -0.55 8.40 6.93 1f0xB1 ASP 1069 HA -0.09 0.05 0.31 -0.75 4.63 4.15 1f0xB1 ASP 1069 HB2 -0.06 0.02 -0.07 -0.04 2.71 2.55 1f0xB1 ASP 1069 HB3 -0.08 0.03 0.10 -0.04 2.70 2.71 1f0xB1 LYS 1070 H -0.18 0.52 0.00 -0.55 8.42 8.21 1f0xB1 LYS 1070 HA -0.14 0.14 0.87 -0.75 4.32 4.43 1f0xB1 LYS 1070 HB2 -0.21 -0.07 -0.06 -0.04 1.87 1.49 1f0xB1 LYS 1070 HB3 -0.15 0.01 -0.01 -0.04 1.79 1.59 1f0xB1 LYS 1070 HG2 -0.64 0.05 -0.30 -0.04 1.46 0.53 1f0xB1 LYS 1070 HG3 -0.95 -0.12 -0.10 -0.04 1.46 0.25 1f0xB1 LYS 1070 HD2 -0.19 -0.10 -0.04 -0.04 1.69 1.32 1f0xB1 LYS 1070 HD3 -0.23 0.19 -0.15 -0.04 1.68 1.45 1f0xB1 LYS 1070 HE2 -0.68 -0.02 -0.03 -0.04 2.99 2.22 1f0xB1 LYS 1070 HE3 -0.24 -0.11 -0.04 -0.04 2.99 2.57 1f0xB1 ILE 1071 H -0.09 0.58 0.25 -0.55 8.25 8.44 1f0xB1 ILE 1071 HA -0.04 0.25 0.82 -0.75 4.18 4.45 1f0xB1 ILE 1071 HB -0.13 0.05 0.09 -0.04 1.89 1.85 1f0xB1 ILE 1071 HG12 0.02 0.11 0.00 -0.04 1.49 1.58 1f0xB1 ILE 1071 HG13 -0.01 -0.03 -0.13 -0.04 1.21 0.99 1f0xB1 ILE 1071 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1f0xB1 ILE 1071 HD13 0.09 0.00 -0.03 -0.04 0.88 0.90 1f0xB1 ILE 1072 H -0.04 0.77 0.36 -0.55 8.25 8.78 1f0xB1 ILE 1072 HA -0.05 0.25 1.01 -0.75 4.18 4.62 1f0xB1 ILE 1072 HB -0.03 0.05 0.12 -0.04 1.89 1.98 1f0xB1 ILE 1072 HG12 -0.03 -0.05 -0.12 -0.04 1.49 1.25 1f0xB1 ILE 1072 HG13 -0.04 0.02 -0.43 -0.04 1.21 0.71 1f0xB1 ILE 1072 HG23 -0.03 -0.04 -0.21 -0.04 0.93 0.61 1f0xB1 ILE 1072 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1f0xB1 LEU 1073 H -0.06 0.68 0.28 -0.55 8.37 8.72 1f0xB1 LEU 1073 HA -0.04 0.16 1.00 -0.75 4.35 4.72 1f0xB1 LEU 1073 HB2 -0.09 -0.03 -0.19 -0.04 1.64 1.29 1f0xB1 LEU 1073 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 1f0xB1 LEU 1073 HG -0.00 0.08 -0.30 -0.04 1.64 1.38 1f0xB1 LEU 1073 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1f0xB1 LEU 1073 HD23 -0.01 -0.01 -0.44 -0.04 0.89 0.39 1f0xB1 MET 1074 H -0.03 0.24 0.09 -0.55 8.47 8.22 1f0xB1 MET 1074 HA -0.05 0.11 0.73 -0.75 4.52 4.55 1f0xB1 MET 1074 HB2 -0.02 0.00 0.15 -0.04 2.15 2.25 1f0xB1 MET 1074 HB3 -0.03 -0.06 0.04 -0.04 2.03 1.94 1f0xB1 MET 1074 HG2 -0.02 0.10 -0.01 -0.04 2.63 2.65 1f0xB1 MET 1074 HG3 -0.01 0.02 0.09 -0.04 2.56 2.62 1f0xB1 MET 1074 HE3 -0.10 -0.02 -0.03 -0.04 2.10 1.91 1f0xB1 GLN 1075 H -0.04 0.64 0.39 -0.55 8.47 8.91 1f0xB1 GLN 1075 HA 0.02 0.06 0.80 -0.75 4.36 4.48 1f0xB1 GLN 1075 HB2 0.01 0.24 -0.23 -0.04 2.15 2.13 1f0xB1 GLN 1075 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.92 1f0xB1 GLN 1075 HG2 0.08 -0.28 -0.17 -0.04 2.40 1.99 1f0xB1 GLN 1075 HG3 0.07 -0.03 0.07 -0.04 2.39 2.46 1f0xB1 GLN 1075 HE21 0.12 0.54 0.10 -0.04 6.97 7.69 1f0xB1 GLN 1075 HE22 0.08 0.49 0.09 -0.04 7.69 8.31 1f0xB1 ALA 1076 H 0.04 0.13 0.09 -0.55 8.40 8.11 1f0xB1 ALA 1076 HA 0.05 0.13 1.06 -0.75 4.34 4.83 1f0xB1 ALA 1076 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1f0xB1 ALA 1077 H 0.13 0.21 -0.04 -0.55 8.40 8.16 1f0xB1 ALA 1077 HA 0.11 0.06 0.39 -0.75 4.34 4.15 1f0xB1 ALA 1077 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1f0xB1 ASN 1078 H 0.07 -0.03 -0.65 -0.55 8.53 7.38 1f0xB1 ASN 1078 HA 0.08 -0.10 0.28 -0.75 4.76 4.26 1f0xB1 ASN 1078 HB2 0.12 -0.07 -0.24 -0.04 2.88 2.65 1f0xB1 ASN 1078 HB3 0.11 0.23 -0.50 -0.04 2.79 2.59 1f0xB1 ASN 1078 HD21 0.06 0.26 -0.21 -0.04 7.03 7.09 1f0xB1 ASN 1078 HD22 0.05 0.09 -0.01 -0.04 7.74 7.83 1f0xB1 THR 1079 H 0.03 0.01 -0.04 -0.55 8.28 7.72 1f0xB1 THR 1079 HA 0.05 0.38 1.05 -0.75 4.39 5.11 1f0xB1 THR 1079 HB -0.37 -0.05 0.10 -0.04 4.32 3.96 1f0xB1 THR 1079 HG23 -0.02 0.06 -0.20 -0.04 1.22 1.01 1f0xB1 GLY 1080 H 0.04 0.03 -0.12 -0.55 8.43 7.83 1f0xB1 GLY 1080 HA2 -0.02 0.05 0.42 -0.51 4.01 3.96 1f0xB1 GLY 1080 HA3 0.03 0.01 0.22 -0.51 4.01 3.76 1f0xB1 LEU 1081 H -0.08 0.10 0.19 -0.55 8.37 8.03 1f0xB1 LEU 1081 HA 0.02 0.21 0.69 -0.75 4.35 4.52 1f0xB1 LEU 1081 HB2 -0.52 -0.05 0.10 -0.04 1.64 1.12 1f0xB1 LEU 1081 HB3 -0.17 0.06 0.10 -0.04 1.64 1.59 1f0xB1 LEU 1081 HG -0.27 0.18 -0.05 -0.04 1.64 1.46 1f0xB1 LEU 1081 HD13 -0.53 -0.02 -0.02 -0.04 0.93 0.32 1f0xB1 LEU 1081 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1f0xB1 THR 1082 H 0.07 -0.04 -0.14 -0.55 8.28 7.62 1f0xB1 THR 1082 HA 0.11 0.40 1.01 -0.75 4.39 5.16 1f0xB1 THR 1082 HB 0.22 0.10 0.07 -0.04 4.32 4.67 1f0xB1 THR 1082 HG23 0.28 0.04 -0.21 -0.04 1.22 1.29 1f0xB1 GLU 1083 H 0.10 0.19 -0.26 -0.55 8.60 8.07 1f0xB1 GLU 1083 HA 0.12 0.18 0.27 -0.75 4.29 4.10 1f0xB1 GLU 1083 HB2 0.20 0.04 0.00 -0.04 2.09 2.30 1f0xB1 GLU 1083 HB3 0.20 0.05 0.08 -0.04 1.99 2.28 1f0xB1 GLU 1083 HG2 0.10 0.17 -0.58 -0.04 2.34 1.99 1f0xB1 GLU 1083 HG3 0.10 -0.08 -0.56 -0.04 2.34 1.75 1f0xB1 GLY 1084 H 0.08 -0.10 -0.53 -0.55 8.43 7.33 1f0xB1 GLY 1084 HA2 -0.03 0.24 0.36 -0.51 4.01 4.08 1f0xB1 GLY 1084 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.71 1f0xB1 SER 1085 H 0.09 0.00 -0.47 -0.55 8.46 7.53 1f0xB1 SER 1085 HA 0.05 0.34 0.92 -0.75 4.49 5.05 1f0xB1 SER 1085 HB2 0.08 0.04 -0.07 -0.04 3.95 3.95 1f0xB1 SER 1085 HB3 0.06 -0.03 0.11 -0.04 3.93 4.03 1f0xB1 THR 1086 H 0.12 0.21 -0.23 -0.55 8.28 7.83 1f0xB1 THR 1086 HA 0.06 0.24 0.68 -0.75 4.39 4.61 1f0xB1 THR 1086 HB 0.06 0.26 -0.24 -0.04 4.32 4.37 1f0xB1 THR 1086 HG23 0.07 0.02 -0.72 -0.04 1.22 0.55 1f0xB1 PRO 1087 HA 0.08 -0.00 0.35 -0.51 4.44 4.37 1f0xB1 PRO 1087 HB2 0.06 -0.17 -0.16 -0.04 2.28 1.97 1f0xB1 PRO 1087 HB3 -0.03 0.10 -0.01 -0.04 2.02 2.04 1f0xB1 PRO 1087 HG2 0.01 0.05 -0.27 -0.04 2.03 1.77 1f0xB1 PRO 1087 HG3 -0.04 -0.01 -0.11 -0.04 2.03 1.83 1f0xB1 PRO 1087 HD2 0.05 0.23 0.16 -0.04 3.68 4.07 1f0xB1 PRO 1087 HD3 0.04 0.19 0.15 -0.04 3.65 3.99 1f0xB1 ASN 1088 H 0.22 0.14 0.04 -0.55 8.53 8.39 1f0xB1 ASN 1088 HA -0.06 0.02 0.62 -0.75 4.76 4.58 1f0xB1 ASN 1088 HB2 -1.07 0.07 0.03 -0.04 2.88 1.87 1f0xB1 ASN 1088 HB3 -0.52 -0.03 0.18 -0.04 2.79 2.37 1f0xB1 ASN 1088 HD21 -0.08 0.01 -0.00 -0.04 7.03 6.92 1f0xB1 ASN 1088 HD22 -0.10 -0.04 0.06 -0.04 7.74 7.62 1f0xB1 GLY 1089 H 0.01 0.88 0.15 -0.55 8.43 8.92 1f0xB1 GLY 1089 HA2 -0.00 0.05 0.46 -0.51 4.01 4.01 1f0xB1 GLY 1089 HA3 -0.05 0.07 0.57 -0.51 4.01 4.08 1f0xB1 ASN 1090 H -0.00 0.17 0.09 -0.55 8.53 8.24 1f0xB1 ASN 1090 HA 0.13 0.20 0.97 -0.75 4.76 5.30 1f0xB1 ASN 1090 HB2 0.02 0.04 0.23 -0.04 2.88 3.13 1f0xB1 ASN 1090 HB3 0.04 0.03 0.16 -0.04 2.79 2.98 1f0xB1 ASN 1090 HD21 0.01 0.03 -0.05 -0.04 7.03 6.99 1f0xB1 ASN 1090 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 1f0xB1 ASP 1091 H -0.08 0.24 -0.22 -0.55 8.40 7.80 1f0xB1 ASP 1091 HA -0.01 0.28 0.97 -0.75 4.63 5.11 1f0xB1 ASP 1091 HB2 -0.08 0.02 0.14 -0.04 2.71 2.74 1f0xB1 ASP 1091 HB3 -0.07 -0.06 -0.15 -0.04 2.70 2.38 1f0xB1 TYR 1092 H 0.24 0.09 -0.06 -0.55 8.29 8.00 1f0xB1 TYR 1092 HA -0.02 0.17 0.67 -0.75 4.56 4.62 1f0xB1 TYR 1092 HB2 -0.01 0.07 0.09 -0.04 3.06 3.17 1f0xB1 TYR 1092 HB3 -0.01 0.00 0.08 -0.04 2.98 3.01 1f0xB1 TYR 1092 HD2 -0.02 0.03 0.03 -0.04 7.15 7.15 1f0xB1 TYR 1092 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1f0xB1 ASP 1093 H 0.09 0.24 0.17 -0.55 8.40 8.36 1f0xB1 ASP 1093 HA 0.05 0.10 0.42 -0.75 4.63 4.44 1f0xB1 ASP 1093 HB2 0.05 0.00 0.16 -0.04 2.71 2.88 1f0xB1 ASP 1093 HB3 0.05 -0.00 0.12 -0.04 2.70 2.82 1f0xB1 ARG 1094 H 0.10 0.10 -0.35 -0.55 8.46 7.76 1f0xB1 ARG 1094 HA 0.01 0.17 0.84 -0.75 4.34 4.60 1f0xB1 ARG 1094 HB2 -0.00 -0.05 -0.03 -0.04 1.90 1.78 1f0xB1 ARG 1094 HB3 -0.04 0.10 0.21 -0.04 1.80 2.03 1f0xB1 ARG 1094 HG2 -0.00 0.07 0.01 -0.04 1.67 1.70 1f0xB1 ARG 1094 HG3 0.03 -0.21 -0.59 -0.04 1.67 0.87 1f0xB1 ARG 1094 HD2 -0.02 0.25 -0.11 -0.04 3.22 3.30 1f0xB1 ARG 1094 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1f0xB1 ASP 1095 H -0.04 0.17 0.17 -0.55 8.40 8.16 1f0xB1 ASP 1095 HA -0.02 0.04 0.44 -0.75 4.63 4.34 1f0xB1 ASP 1095 HB2 -0.07 0.04 0.10 -0.04 2.71 2.74 1f0xB1 ASP 1095 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1f0xB1 VAL 1096 H -0.06 0.03 0.25 -0.55 8.24 7.92 1f0xB1 VAL 1096 HA -0.15 0.31 1.05 -0.75 4.13 4.58 1f0xB1 VAL 1096 HB -0.17 -0.00 0.28 -0.04 2.12 2.19 1f0xB1 VAL 1096 HG13 -0.20 -0.01 -0.24 -0.04 0.97 0.48 1f0xB1 VAL 1096 HG23 -0.63 0.03 -0.04 -0.04 0.95 0.27 1f0xB1 VAL 1097 H -0.07 0.95 0.34 -0.55 8.24 8.92 1f0xB1 VAL 1097 HA -0.02 0.19 1.13 -0.75 4.13 4.68 1f0xB1 VAL 1097 HB 0.02 0.05 0.09 -0.04 2.12 2.24 1f0xB1 VAL 1097 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 1f0xB1 VAL 1097 HG23 0.17 -0.02 -0.20 -0.04 0.95 0.86 1f0xB1 ILE 1098 H -0.07 0.68 0.34 -0.55 8.25 8.65 1f0xB1 ILE 1098 HA -0.08 0.23 0.87 -0.75 4.18 4.45 1f0xB1 ILE 1098 HB -0.11 -0.07 0.17 -0.04 1.89 1.84 1f0xB1 ILE 1098 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 1f0xB1 ILE 1098 HG13 -0.05 -0.09 -0.16 -0.04 1.21 0.87 1f0xB1 ILE 1098 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.65 1f0xB1 ILE 1098 HD13 0.03 0.04 -0.15 -0.04 0.88 0.76 1f0xB1 ILE 1099 H -0.10 0.61 0.27 -0.55 8.25 8.48 1f0xB1 ILE 1099 HA -0.21 0.16 0.99 -0.75 4.18 4.37 1f0xB1 ILE 1099 HB -0.09 -0.07 0.14 -0.04 1.89 1.82 1f0xB1 ILE 1099 HG12 -0.09 0.02 -0.18 -0.04 1.49 1.20 1f0xB1 ILE 1099 HG13 -0.07 0.05 -0.21 -0.04 1.21 0.95 1f0xB1 ILE 1099 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1f0xB1 ILE 1099 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.65 1f0xB1 SER 1100 H -0.46 0.67 0.32 -0.55 8.46 8.45 1f0xB1 SER 1100 HA -0.11 0.24 0.82 -0.75 4.49 4.69 1f0xB1 SER 1100 HB2 -0.48 0.03 0.03 -0.04 3.95 3.49 1f0xB1 SER 1100 HB3 -0.87 0.10 0.13 -0.04 3.93 3.25 1f0xB1 THR 1101 H -0.02 0.56 0.40 -0.55 8.28 8.68 1f0xB1 THR 1101 HA -0.02 0.22 0.70 -0.75 4.39 4.53 1f0xB1 THR 1101 HB -0.01 -0.12 -0.00 -0.04 4.32 4.14 1f0xB1 THR 1101 HG23 -0.07 0.04 -0.07 -0.04 1.22 1.08 1f0xB1 LEU 1102 H 0.09 0.14 -0.17 -0.55 8.37 7.88 1f0xB1 LEU 1102 HA 0.07 0.08 0.26 -0.75 4.35 4.01 1f0xB1 LEU 1102 HB2 0.15 0.04 -0.00 -0.04 1.64 1.79 1f0xB1 LEU 1102 HB3 0.10 0.07 0.02 -0.04 1.64 1.79 1f0xB1 LEU 1102 HG 0.13 -0.10 0.04 -0.04 1.64 1.67 1f0xB1 LEU 1102 HD13 0.14 0.03 -0.01 -0.04 0.93 1.04 1f0xB1 LEU 1102 HD23 0.08 0.01 -0.20 -0.04 0.89 0.74 1f0xB1 ARG 1103 H 0.07 0.17 -0.37 -0.55 8.46 7.78 1f0xB1 ARG 1103 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1f0xB1 ARG 1103 HB2 -0.00 0.27 0.02 -0.04 1.90 2.14 1f0xB1 ARG 1103 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 1f0xB1 ARG 1103 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1f0xB1 ARG 1103 HG3 0.09 -0.09 -0.07 -0.04 1.67 1.57 1f0xB1 ARG 1103 HD2 -0.07 -0.02 -0.03 -0.04 3.22 3.06 1f0xB1 ARG 1103 HD3 -0.07 0.22 -0.27 -0.04 3.22 3.05 1f0xB1 LEU 1104 H 0.03 0.51 -0.33 -0.55 8.37 8.04 1f0xB1 LEU 1104 HA -0.00 0.13 0.39 -0.75 4.35 4.12 1f0xB1 LEU 1104 HB2 0.04 -0.03 0.22 -0.04 1.64 1.83 1f0xB1 LEU 1104 HB3 0.04 -0.08 0.10 -0.04 1.64 1.66 1f0xB1 LEU 1104 HG -0.01 0.10 -0.07 -0.04 1.64 1.63 1f0xB1 LEU 1104 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1f0xB1 LEU 1104 HD23 -0.02 -0.01 -0.53 -0.04 0.89 0.29 1f0xB1 ASP 1105 H 0.03 0.50 -0.21 -0.55 8.40 8.16 1f0xB1 ASP 1105 HA 0.10 0.07 0.54 -0.75 4.63 4.58 1f0xB1 ASP 1105 HB2 0.07 -0.09 0.06 -0.04 2.71 2.71 1f0xB1 ASP 1105 HB3 0.06 0.19 -0.16 -0.04 2.70 2.75 1f0xB1 LYS 1106 H 0.00 0.03 -0.24 -0.55 8.42 7.66 1f0xB1 LYS 1106 HA 0.04 0.11 0.47 -0.75 4.32 4.18 1f0xB1 LYS 1106 HB2 -0.43 -0.06 -0.05 -0.04 1.87 1.29 1f0xB1 LYS 1106 HB3 -0.09 0.01 0.03 -0.04 1.79 1.70 1f0xB1 LYS 1106 HG2 -0.07 0.04 0.06 -0.04 1.46 1.44 1f0xB1 LYS 1106 HG3 -0.16 -0.05 0.04 -0.04 1.46 1.25 1f0xB1 LYS 1106 HD2 -0.45 -0.02 -0.00 -0.04 1.69 1.17 1f0xB1 LYS 1106 HD3 -0.14 0.02 0.01 -0.04 1.68 1.54 1f0xB1 LYS 1106 HE2 -0.17 -0.18 0.12 -0.04 2.99 2.72 1f0xB1 LYS 1106 HE3 -0.13 0.32 0.14 -0.04 2.99 3.27 1f0xB1 LEU 1107 H 0.14 0.31 0.16 -0.55 8.37 8.42 1f0xB1 LEU 1107 HA 0.25 0.14 0.81 -0.75 4.35 4.81 1f0xB1 LEU 1107 HB2 0.10 0.05 -0.19 -0.04 1.64 1.56 1f0xB1 LEU 1107 HB3 0.08 -0.00 0.04 -0.04 1.64 1.72 1f0xB1 LEU 1107 HG 0.05 -0.02 -0.38 -0.04 1.64 1.25 1f0xB1 LEU 1107 HD13 0.05 0.04 -0.02 -0.04 0.93 0.96 1f0xB1 LEU 1107 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 1f0xB1 HIS 1108 H 0.23 0.62 0.27 -0.55 8.41 8.99 1f0xB1 HIS 1108 HA 0.09 0.23 1.11 -0.75 4.63 5.31 1f0xB1 HIS 1108 HB2 0.23 0.01 -0.01 -0.04 3.26 3.45 1f0xB1 HIS 1108 HB3 0.12 -0.07 0.15 -0.04 3.20 3.35 1f0xB1 HIS 1108 HD2 0.05 0.04 0.05 -0.04 6.97 7.06 1f0xB1 HIS 1108 HE1 0.02 -0.07 -0.18 -0.04 7.75 7.48 1f0xB1 VAL 1109 H -0.21 0.21 0.10 -0.55 8.24 7.79 1f0xB1 VAL 1109 HA -0.13 0.10 0.68 -0.75 4.13 4.02 1f0xB1 VAL 1109 HB -0.12 -0.01 0.12 -0.04 2.12 2.06 1f0xB1 VAL 1109 HG13 -0.07 0.02 -0.24 -0.04 0.97 0.63 1f0xB1 VAL 1109 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 1f0xB1 LEU 1110 H -0.11 0.69 0.28 -0.55 8.37 8.67 1f0xB1 LEU 1110 HA -0.12 0.12 0.78 -0.75 4.35 4.37 1f0xB1 LEU 1110 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 1f0xB1 LEU 1110 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.56 1f0xB1 LEU 1110 HG 0.00 0.01 -0.30 -0.04 1.64 1.31 1f0xB1 LEU 1110 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.73 1f0xB1 LEU 1110 HD23 0.17 0.01 -0.17 -0.04 0.89 0.87 1f0xB1 GLY 1111 H -0.01 0.16 0.11 -0.55 8.43 8.14 1f0xB1 GLY 1111 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1f0xB1 GLY 1111 HA3 -0.00 -0.03 0.40 -0.51 4.01 3.87 1f0xB1 LYS 1112 H -0.02 0.09 0.19 -0.55 8.42 8.12 1f0xB1 LYS 1112 HA -0.02 0.22 0.72 -0.75 4.32 4.48 1f0xB1 LYS 1112 HB2 -0.02 -0.07 0.14 -0.04 1.87 1.88 1f0xB1 LYS 1112 HB3 -0.02 0.09 0.20 -0.04 1.79 2.02 1f0xB1 LYS 1112 HG2 -0.01 0.07 0.06 -0.04 1.46 1.53 1f0xB1 LYS 1112 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.30 1f0xB1 LYS 1112 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1f0xB1 LYS 1112 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1f0xB1 LYS 1112 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.91 1f0xB1 LYS 1112 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1f0xB1 GLY 1113 H -0.04 0.52 -0.41 -0.55 8.43 7.95 1f0xB1 GLY 1113 HA2 -0.05 0.02 0.23 -0.51 4.01 3.69 1f0xB1 GLY 1113 HA3 -0.04 0.22 0.68 -0.51 4.01 4.36 1f0xB1 GLU 1114 H -0.04 0.02 -0.06 -0.55 8.60 7.97 1f0xB1 GLU 1114 HA -0.09 0.10 0.32 -0.75 4.29 3.87 1f0xB1 GLU 1114 HB2 -0.03 -0.04 0.01 -0.04 2.09 2.00 1f0xB1 GLU 1114 HB3 -0.06 0.01 0.04 -0.04 1.99 1.94 1f0xB1 GLU 1114 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1f0xB1 GLU 1114 HG3 -0.05 0.06 -0.01 -0.04 2.34 2.30 1f0xB1 GLN 1115 H -0.05 0.21 -0.21 -0.55 8.47 7.88 1f0xB1 GLN 1115 HA -0.08 0.30 0.81 -0.75 4.36 4.63 1f0xB1 GLN 1115 HB2 -0.00 -0.11 -0.06 -0.04 2.15 1.93 1f0xB1 GLN 1115 HB3 -0.02 0.05 0.01 -0.04 2.02 2.02 1f0xB1 GLN 1115 HG2 -0.03 0.08 -0.05 -0.04 2.40 2.35 1f0xB1 GLN 1115 HG3 -0.00 -0.10 -0.38 -0.04 2.39 1.87 1f0xB1 GLN 1115 HE21 0.07 -0.02 -0.06 -0.04 6.97 6.91 1f0xB1 GLN 1115 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.62 1f0xB1 VAL 1116 H -0.05 0.62 0.35 -0.55 8.24 8.61 1f0xB1 VAL 1116 HA -0.05 0.14 0.96 -0.75 4.13 4.43 1f0xB1 VAL 1116 HB -0.02 0.00 -0.08 -0.04 2.12 1.99 1f0xB1 VAL 1116 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.67 1f0xB1 VAL 1116 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.68 1f0xB1 LEU 1117 H 0.01 0.66 0.31 -0.55 8.37 8.81 1f0xB1 LEU 1117 HA -0.09 0.35 0.95 -0.75 4.35 4.81 1f0xB1 LEU 1117 HB2 0.16 0.06 0.16 -0.04 1.64 1.99 1f0xB1 LEU 1117 HB3 -0.17 -0.05 0.01 -0.04 1.64 1.38 1f0xB1 LEU 1117 HG -0.08 -0.03 -0.14 -0.04 1.64 1.35 1f0xB1 LEU 1117 HD13 0.01 0.02 -0.14 -0.04 0.93 0.78 1f0xB1 LEU 1117 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.85 1f0xB1 ALA 1118 H -0.15 0.55 0.29 -0.55 8.40 8.54 1f0xB1 ALA 1118 HA -0.06 0.16 0.92 -0.75 4.34 4.61 1f0xB1 ALA 1118 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.37 1f0xB1 TYR 1119 H 0.09 0.27 0.20 -0.55 8.29 8.31 1f0xB1 TYR 1119 HA 0.05 0.30 0.82 -0.75 4.56 4.98 1f0xB1 TYR 1119 HB2 0.04 0.11 0.07 -0.04 3.06 3.24 1f0xB1 TYR 1119 HB3 0.03 0.02 0.15 -0.04 2.98 3.15 1f0xB1 TYR 1119 HD2 0.06 0.21 -0.24 -0.04 7.15 7.13 1f0xB1 TYR 1119 HE2 0.07 -0.06 -0.17 -0.04 6.85 6.64 1f0xB1 PRO 1120 HA 0.04 -0.06 0.30 -0.51 4.44 4.20 1f0xB1 PRO 1120 HB2 -0.00 0.05 0.13 -0.04 2.28 2.42 1f0xB1 PRO 1120 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1f0xB1 PRO 1120 HG2 -0.11 -0.05 0.15 -0.04 2.03 1.97 1f0xB1 PRO 1120 HG3 -0.01 0.23 0.20 -0.04 2.03 2.41 1f0xB1 PRO 1120 HD2 0.15 0.06 0.26 -0.04 3.68 4.10 1f0xB1 PRO 1120 HD3 0.24 0.44 0.37 -0.04 3.65 4.65 1f0xB1 GLY 1121 H 0.10 0.64 -0.15 -0.55 8.43 8.47 1f0xB1 GLY 1121 HA2 0.06 0.04 0.54 -0.51 4.01 4.14 1f0xB1 GLY 1121 HA3 0.06 0.02 -0.01 -0.51 4.01 3.58 1f0xB1 THR 1122 H 0.10 0.43 -0.19 -0.55 8.28 8.06 1f0xB1 THR 1122 HA 0.09 0.14 0.41 -0.75 4.39 4.28 1f0xB1 THR 1122 HB 0.07 -0.17 0.15 -0.04 4.32 4.33 1f0xB1 THR 1122 HG23 0.08 0.03 -0.12 -0.04 1.22 1.17 1f0xB1 THR 1123 H 0.09 0.17 0.24 -0.55 8.28 8.23 1f0xB1 THR 1123 HA 0.07 0.17 0.64 -0.75 4.39 4.52 1f0xB1 THR 1123 HB 0.11 -0.02 0.05 -0.04 4.32 4.42 1f0xB1 THR 1123 HG23 0.08 0.11 0.03 -0.04 1.22 1.39 1f0xB1 LEU 1124 H 0.07 0.65 0.23 -0.55 8.37 8.77 1f0xB1 LEU 1124 HA 0.06 0.04 0.43 -0.75 4.35 4.13 1f0xB1 LEU 1124 HB2 0.04 0.03 0.11 -0.04 1.64 1.77 1f0xB1 LEU 1124 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 1f0xB1 LEU 1124 HG 0.04 0.01 -0.25 -0.04 1.64 1.40 1f0xB1 LEU 1124 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.65 1f0xB1 LEU 1124 HD23 -0.04 0.05 -0.03 -0.04 0.89 0.83 1f0xB1 TYR 1125 H 0.17 0.20 -0.14 -0.55 8.29 7.97 1f0xB1 TYR 1125 HA -0.00 0.05 0.35 -0.75 4.56 4.21 1f0xB1 TYR 1125 HB2 0.00 0.19 0.10 -0.04 3.06 3.31 1f0xB1 TYR 1125 HB3 0.01 -0.04 0.07 -0.04 2.98 2.99 1f0xB1 TYR 1125 HD2 0.01 -0.03 -0.10 -0.04 7.15 6.98 1f0xB1 TYR 1125 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1f0xB1 SER 1126 H 0.16 0.06 -0.23 -0.55 8.46 7.90 1f0xB1 SER 1126 HA -0.04 0.07 0.43 -0.75 4.49 4.19 1f0xB1 SER 1126 HB2 0.12 -0.06 0.16 -0.04 3.95 4.13 1f0xB1 SER 1126 HB3 0.07 0.07 0.09 -0.04 3.93 4.12 1f0xB1 LEU 1127 H 0.03 0.48 -0.20 -0.55 8.37 8.14 1f0xB1 LEU 1127 HA 0.01 0.05 0.41 -0.75 4.35 4.06 1f0xB1 LEU 1127 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 1f0xB1 LEU 1127 HB3 0.04 0.08 0.16 -0.04 1.64 1.89 1f0xB1 LEU 1127 HG 0.04 0.03 -0.36 -0.04 1.64 1.30 1f0xB1 LEU 1127 HD13 0.03 0.00 -0.10 -0.04 0.93 0.81 1f0xB1 LEU 1127 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1f0xB1 GLU 1128 H -0.03 0.72 -0.01 -0.55 8.60 8.73 1f0xB1 GLU 1128 HA -0.03 0.01 0.42 -0.75 4.29 3.93 1f0xB1 GLU 1128 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.09 1f0xB1 GLU 1128 HB3 -0.13 0.12 0.20 -0.04 1.99 2.15 1f0xB1 GLU 1128 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.16 1f0xB1 GLU 1128 HG3 -0.07 0.02 -0.11 -0.04 2.34 2.14 1f0xB1 LYS 1129 H -0.21 0.51 -0.19 -0.55 8.42 7.98 1f0xB1 LYS 1129 HA -0.14 -0.00 0.37 -0.75 4.32 3.79 1f0xB1 LYS 1129 HB2 -0.27 0.07 0.19 -0.04 1.87 1.82 1f0xB1 LYS 1129 HB3 -0.11 0.03 -0.06 -0.04 1.79 1.60 1f0xB1 LYS 1129 HG2 -0.18 -0.03 0.01 -0.04 1.46 1.22 1f0xB1 LYS 1129 HG3 -0.14 -0.02 0.05 -0.04 1.46 1.32 1f0xB1 LYS 1129 HD2 -0.46 -0.03 0.01 -0.04 1.69 1.18 1f0xB1 LYS 1129 HD3 -1.10 -0.02 -0.01 -0.04 1.68 0.51 1f0xB1 LYS 1129 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.82 1f0xB1 LYS 1129 HE3 -0.12 0.01 0.00 -0.04 2.99 2.83 1f0xB1 ALA 1130 H -0.05 0.50 -0.14 -0.55 8.40 8.16 1f0xB1 ALA 1130 HA -0.03 0.01 0.46 -0.75 4.34 4.03 1f0xB1 ALA 1130 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1f0xB1 LEU 1131 H -0.03 0.56 -0.21 -0.55 8.37 8.14 1f0xB1 LEU 1131 HA -0.02 0.06 0.57 -0.75 4.35 4.21 1f0xB1 LEU 1131 HB2 -0.01 0.10 -0.07 -0.04 1.64 1.61 1f0xB1 LEU 1131 HB3 -0.01 -0.12 -0.31 -0.04 1.64 1.16 1f0xB1 LEU 1131 HG -0.00 0.14 -0.09 -0.04 1.64 1.65 1f0xB1 LEU 1131 HD13 0.02 -0.04 -0.37 -0.04 0.93 0.50 1f0xB1 LEU 1131 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.67 1f0xB1 LYS 1132 H -0.04 0.44 -0.09 -0.55 8.42 8.18 1f0xB1 LYS 1132 HA -0.02 0.09 0.43 -0.75 4.32 4.07 1f0xB1 LYS 1132 HB2 -0.04 0.08 0.16 -0.04 1.87 2.02 1f0xB1 LYS 1132 HB3 -0.03 0.07 0.13 -0.04 1.79 1.92 1f0xB1 LYS 1132 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1f0xB1 LYS 1132 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1f0xB1 LYS 1132 HD2 -0.02 0.05 0.04 -0.04 1.69 1.72 1f0xB1 LYS 1132 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1f0xB1 LYS 1132 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1f0xB1 LYS 1132 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1f0xB1 PRO 1133 HA -0.01 -0.00 0.40 -0.51 4.44 4.31 1f0xB1 PRO 1133 HB2 -0.02 0.10 0.01 -0.04 2.28 2.33 1f0xB1 PRO 1133 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 1f0xB1 PRO 1133 HG2 -0.02 0.06 0.08 -0.04 2.03 2.11 1f0xB1 PRO 1133 HG3 -0.02 -0.06 0.08 -0.04 2.03 2.00 1f0xB1 PRO 1133 HD2 -0.03 0.13 -0.34 -0.04 3.68 3.40 1f0xB1 PRO 1133 HD3 -0.03 0.09 0.15 -0.04 3.65 3.82 1f0xB1 LEU 1134 H -0.02 0.27 -0.50 -0.55 8.37 7.57 1f0xB1 LEU 1134 HA -0.01 0.05 0.52 -0.75 4.35 4.16 1f0xB1 LEU 1134 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1f0xB1 LEU 1134 HB3 -0.02 0.05 0.16 -0.04 1.64 1.79 1f0xB1 LEU 1134 HG -0.02 0.15 0.08 -0.04 1.64 1.82 1f0xB1 LEU 1134 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1f0xB1 LEU 1134 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.69 1f0xB1 GLY 1135 H -0.01 0.59 -0.36 -0.55 8.43 8.11 1f0xB1 GLY 1135 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1f0xB1 GLY 1135 HA3 -0.01 -0.00 0.49 -0.51 4.01 3.98 1f0xB1 ARG 1136 H -0.01 0.55 -0.11 -0.55 8.46 8.34 1f0xB1 ARG 1136 HA 0.01 0.16 1.07 -0.75 4.34 4.82 1f0xB1 ARG 1136 HB2 -0.01 -0.05 -0.12 -0.04 1.90 1.67 1f0xB1 ARG 1136 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.68 1f0xB1 ARG 1136 HG2 -0.02 0.04 -0.53 -0.04 1.67 1.12 1f0xB1 ARG 1136 HG3 -0.03 0.03 -0.16 -0.04 1.67 1.47 1f0xB1 ARG 1136 HD2 -0.06 0.09 -0.47 -0.04 3.22 2.75 1f0xB1 ARG 1136 HD3 -0.06 -0.06 -0.26 -0.04 3.22 2.80 1f0xB1 GLU 1137 H 0.05 0.66 0.27 -0.55 8.60 9.03 1f0xB1 GLU 1137 HA 0.01 0.16 0.80 -0.75 4.29 4.51 1f0xB1 GLU 1137 HB2 0.07 0.03 -0.13 -0.04 2.09 2.03 1f0xB1 GLU 1137 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 1f0xB1 GLU 1137 HG2 0.00 0.12 -0.22 -0.04 2.34 2.20 1f0xB1 GLU 1137 HG3 0.02 -0.00 -0.40 -0.04 2.34 1.92 1f0xB1 PRO 1138 HA 0.15 0.14 0.49 -0.51 4.44 4.72 1f0xB1 PRO 1138 HB2 -0.06 -0.10 0.10 -0.04 2.28 2.18 1f0xB1 PRO 1138 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 1f0xB1 PRO 1138 HG2 -0.04 -0.00 -0.09 -0.04 2.03 1.85 1f0xB1 PRO 1138 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 1f0xB1 PRO 1138 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 1f0xB1 PRO 1138 HD3 0.00 0.17 0.12 -0.04 3.65 3.90 1f0xB1 HIS 1139 H 0.47 0.15 0.16 -0.55 8.41 8.64 1f0xB1 HIS 1139 HA 0.29 0.12 0.38 -0.75 4.63 4.67 1f0xB1 HIS 1139 HB2 0.21 -0.00 0.12 -0.04 3.26 3.55 1f0xB1 HIS 1139 HB3 0.29 0.25 0.16 -0.04 3.20 3.85 1f0xB1 HIS 1139 HD2 0.06 -0.01 -0.11 -0.04 6.97 6.87 1f0xB1 HIS 1139 HE1 0.03 -0.06 -0.03 -0.04 7.75 7.64 1f0xB1 SER 1140 H -0.34 0.05 -0.49 -0.55 8.46 7.13 1f0xB1 SER 1140 HA -0.21 0.18 0.78 -0.75 4.49 4.49 1f0xB1 SER 1140 HB2 -0.41 0.19 -0.38 -0.04 3.95 3.31 1f0xB1 SER 1140 HB3 -0.86 -0.06 -0.13 -0.04 3.93 2.83 1f0xB1 VAL 1141 H -0.13 0.22 0.07 -0.55 8.24 7.85 1f0xB1 VAL 1141 HA -0.10 0.18 0.82 -0.75 4.13 4.28 1f0xB1 VAL 1141 HB -0.05 -0.08 0.08 -0.04 2.12 2.03 1f0xB1 VAL 1141 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.70 1f0xB1 VAL 1141 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.64 1f0xB1 ILE 1142 H -0.12 0.19 0.07 -0.55 8.25 7.84 1f0xB1 ILE 1142 HA -0.13 0.22 0.98 -0.75 4.18 4.49 1f0xB1 ILE 1142 HB -0.05 -0.02 0.03 -0.04 1.89 1.81 1f0xB1 ILE 1142 HG12 -0.08 0.04 -0.12 -0.04 1.49 1.30 1f0xB1 ILE 1142 HG13 -0.09 -0.19 -0.21 -0.04 1.21 0.67 1f0xB1 ILE 1142 HG23 -0.06 0.04 -0.31 -0.04 0.93 0.56 1f0xB1 ILE 1142 HD13 -0.03 0.04 -0.18 -0.04 0.88 0.67 1f0xB1 GLY 1143 H -0.14 0.23 0.12 -0.55 8.43 8.10 1f0xB1 GLY 1143 HA2 -1.38 0.15 0.36 -0.51 4.01 2.62 1f0xB1 GLY 1143 HA3 -0.13 0.07 0.34 -0.51 4.01 3.78 1f0xB1 SER 1144 H -0.13 0.02 -0.37 -0.55 8.46 7.43 1f0xB1 SER 1144 HA -0.11 0.24 0.58 -0.75 4.49 4.44 1f0xB1 SER 1144 HB2 -0.12 0.02 0.03 -0.04 3.95 3.84 1f0xB1 SER 1144 HB3 -0.18 0.10 -0.01 -0.04 3.93 3.80 1f0xB1 SER 1145 H -0.15 0.73 -0.31 -0.55 8.46 8.19 1f0xB1 SER 1145 HA -0.02 -0.02 0.35 -0.75 4.49 4.05 1f0xB1 SER 1145 HB2 -0.07 0.14 0.11 -0.04 3.95 4.09 1f0xB1 SER 1145 HB3 0.03 0.04 -0.03 -0.04 3.93 3.92 1f0xB1 CYS 1146 H -0.05 0.23 -0.21 -0.55 8.50 7.92 1f0xB1 CYS 1146 HA -0.10 0.09 0.45 -0.75 4.58 4.26 1f0xB1 CYS 1146 HB2 -0.04 0.05 0.11 -0.04 2.97 3.04 1f0xB1 CYS 1146 HB3 0.02 -0.02 0.06 -0.04 2.97 2.98 1f0xB1 ILE 1147 H -0.05 0.25 -0.50 -0.55 8.25 7.40 1f0xB1 ILE 1147 HA -0.04 0.33 1.13 -0.75 4.18 4.85 1f0xB1 ILE 1147 HB 0.03 0.05 0.19 -0.04 1.89 2.13 1f0xB1 ILE 1147 HG12 -0.07 -0.09 0.04 -0.04 1.49 1.34 1f0xB1 ILE 1147 HG13 -0.08 0.02 -0.00 -0.04 1.21 1.11 1f0xB1 ILE 1147 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1f0xB1 ILE 1147 HD13 -0.17 0.00 -0.01 -0.04 0.88 0.66 1f0xB1 GLY 1148 H -0.04 0.31 -0.23 -0.55 8.43 7.92 1f0xB1 GLY 1148 HA2 0.01 -0.05 0.28 -0.51 4.01 3.74 1f0xB1 GLY 1148 HA3 0.01 0.20 0.52 -0.51 4.01 4.23 1f0xB1 ALA 1149 H -0.02 0.31 -0.10 -0.55 8.40 8.05 1f0xB1 ALA 1149 HA 0.01 0.05 0.30 -0.75 4.34 3.95 1f0xB1 ALA 1149 HB3 -0.02 -0.03 -0.14 -0.04 1.41 1.18 1f0xB1 SER 1150 H 0.03 0.09 0.17 -0.55 8.46 8.21 1f0xB1 SER 1150 HA 0.06 0.20 0.58 -0.75 4.49 4.58 1f0xB1 SER 1150 HB2 0.05 0.17 0.01 -0.04 3.95 4.14 1f0xB1 SER 1150 HB3 0.05 0.16 0.06 -0.04 3.93 4.17 1f0xB1 VAL 1151 H 0.07 0.84 0.23 -0.55 8.24 8.83 1f0xB1 VAL 1151 HA 0.12 0.03 0.36 -0.75 4.13 3.89 1f0xB1 VAL 1151 HB 0.06 0.07 0.07 -0.04 2.12 2.28 1f0xB1 VAL 1151 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.81 1f0xB1 VAL 1151 HG23 0.11 0.02 -0.17 -0.04 0.95 0.87 1f0xB1 ILE 1152 H 0.05 0.28 -0.12 -0.55 8.25 7.91 1f0xB1 ILE 1152 HA 0.04 0.05 0.33 -0.75 4.18 3.85 1f0xB1 ILE 1152 HB 0.04 0.14 -0.03 -0.04 1.89 2.00 1f0xB1 ILE 1152 HG12 0.02 -0.03 -0.21 -0.04 1.49 1.22 1f0xB1 ILE 1152 HG13 0.02 -0.03 -0.25 -0.04 1.21 0.90 1f0xB1 ILE 1152 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1f0xB1 ILE 1152 HD13 0.02 0.02 -0.56 -0.04 0.88 0.32 1f0xB1 GLY 1153 H 0.05 0.12 -0.32 -0.55 8.43 7.73 1f0xB1 GLY 1153 HA2 0.04 0.09 0.38 -0.51 4.01 4.02 1f0xB1 GLY 1153 HA3 0.04 0.02 0.23 -0.51 4.01 3.79 1f0xB1 GLY 1154 H 0.06 0.40 -0.44 -0.55 8.43 7.90 1f0xB1 GLY 1154 HA2 0.05 -0.00 0.33 -0.51 4.01 3.88 1f0xB1 GLY 1154 HA3 0.07 0.08 0.20 -0.51 4.01 3.85 1f0xB1 ILE 1155 H 0.08 0.36 -0.14 -0.55 8.25 8.00 1f0xB1 ILE 1155 HA 0.08 0.09 0.32 -0.75 4.18 3.92 1f0xB1 ILE 1155 HB 0.04 0.05 0.06 -0.04 1.89 2.00 1f0xB1 ILE 1155 HG12 0.07 0.11 -0.07 -0.04 1.49 1.55 1f0xB1 ILE 1155 HG13 -0.00 -0.03 -0.17 -0.04 1.21 0.97 1f0xB1 ILE 1155 HG23 0.03 0.03 -0.36 -0.04 0.93 0.58 1f0xB1 ILE 1155 HD13 0.01 -0.00 -0.27 -0.04 0.88 0.58 1f0xB1 CYS 1156 H 0.06 0.69 -0.13 -0.55 8.50 8.56 1f0xB1 CYS 1156 HA 0.07 0.13 0.54 -0.75 4.58 4.57 1f0xB1 CYS 1156 HB2 0.04 0.10 0.08 -0.04 2.97 3.15 1f0xB1 CYS 1156 HB3 0.04 -0.17 0.05 -0.04 2.97 2.84 1f0xB1 ASN 1157 H 0.07 0.26 -0.42 -0.55 8.53 7.90 1f0xB1 ASN 1157 HA 0.09 0.16 0.78 -0.75 4.76 5.03 1f0xB1 ASN 1157 HB2 0.06 0.03 0.06 -0.04 2.88 2.99 1f0xB1 ASN 1157 HB3 0.08 0.09 0.00 -0.04 2.79 2.92 1f0xB1 ASN 1157 HD21 0.05 -0.11 -0.05 -0.04 7.03 6.88 1f0xB1 ASN 1157 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 1f0xB1 ASN 1158 H 0.08 0.27 -0.20 -0.55 8.53 8.13 1f0xB1 ASN 1158 HA 0.07 0.19 0.39 -0.75 4.76 4.66 1f0xB1 ASN 1158 HB2 0.03 0.10 0.10 -0.04 2.88 3.06 1f0xB1 ASN 1158 HB3 0.00 -0.05 0.16 -0.04 2.79 2.86 1f0xB1 ASN 1158 HD21 0.15 0.31 -0.07 -0.04 7.03 7.38 1f0xB1 ASN 1158 HD22 0.13 0.23 0.11 -0.04 7.74 8.17 1f0xB1 SER 1159 H 0.06 0.42 0.00 -0.55 8.46 8.39 1f0xB1 SER 1159 HA 0.04 0.20 0.28 -0.75 4.49 4.26 1f0xB1 SER 1159 HB2 0.02 -0.12 -0.04 -0.04 3.95 3.77 1f0xB1 SER 1159 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1f0xB1 GLY 1160 H -0.02 0.08 -0.01 -0.55 8.43 7.94 1f0xB1 GLY 1160 HA2 -0.12 0.23 0.81 -0.51 4.01 4.42 1f0xB1 GLY 1160 HA3 -0.12 0.13 0.28 -0.51 4.01 3.79 1f0xB1 GLY 1161 H -0.13 0.08 -0.09 -0.55 8.43 7.74 1f0xB1 GLY 1161 HA2 -0.20 0.06 0.76 -0.51 4.01 4.13 1f0xB1 GLY 1161 HA3 -0.12 0.20 0.58 -0.51 4.01 4.17 1f0xB1 SER 1162 H -0.01 0.42 0.27 -0.55 8.46 8.60 1f0xB1 SER 1162 HA 0.13 0.21 0.69 -0.75 4.49 4.76 1f0xB1 SER 1162 HB2 0.38 -0.08 0.11 -0.04 3.95 4.32 1f0xB1 SER 1162 HB3 0.56 -0.03 0.01 -0.04 3.93 4.43 1f0xB1 LEU 1163 H -0.07 -0.00 -0.14 -0.55 8.37 7.61 1f0xB1 LEU 1163 HA -0.02 0.35 0.65 -0.75 4.35 4.58 1f0xB1 LEU 1163 HB2 -0.11 -0.10 0.13 -0.04 1.64 1.51 1f0xB1 LEU 1163 HB3 -0.12 -0.02 0.04 -0.04 1.64 1.49 1f0xB1 LEU 1163 HG -0.09 0.04 -0.07 -0.04 1.64 1.47 1f0xB1 LEU 1163 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1f0xB1 LEU 1163 HD23 -0.11 -0.02 -0.28 -0.04 0.89 0.44 1f0xB1 VAL 1164 H 0.01 0.52 0.18 -0.55 8.24 8.40 1f0xB1 VAL 1164 HA 0.05 0.07 0.16 -0.75 4.13 3.65 1f0xB1 VAL 1164 HB 0.00 0.22 -0.11 -0.04 2.12 2.19 1f0xB1 VAL 1164 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1f0xB1 VAL 1164 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.76 1f0xB1 GLN 1165 H -0.04 0.06 -0.21 -0.55 8.47 7.73 1f0xB1 GLN 1165 HA 0.03 0.11 0.31 -0.75 4.36 4.07 1f0xB1 GLN 1165 HB2 -0.15 -0.02 -0.08 -0.04 2.15 1.87 1f0xB1 GLN 1165 HB3 -0.09 -0.06 0.02 -0.04 2.02 1.85 1f0xB1 GLN 1165 HG2 -0.03 0.01 -0.07 -0.04 2.40 2.26 1f0xB1 GLN 1165 HG3 -0.04 0.07 0.01 -0.04 2.39 2.39 1f0xB1 GLN 1165 HE21 -0.05 -0.07 -0.07 -0.04 6.97 6.74 1f0xB1 GLN 1165 HE22 -0.06 -0.00 -0.03 -0.04 7.69 7.56 1f0xB1 ARG 1166 H -0.13 0.27 -0.35 -0.55 8.46 7.69 1f0xB1 ARG 1166 HA -0.20 0.04 0.77 -0.75 4.34 4.19 1f0xB1 ARG 1166 HB2 -0.20 0.07 0.06 -0.04 1.90 1.79 1f0xB1 ARG 1166 HB3 -0.21 -0.01 0.07 -0.04 1.80 1.61 1f0xB1 ARG 1166 HG2 -0.29 -0.14 -0.11 -0.04 1.67 1.09 1f0xB1 ARG 1166 HG3 -0.34 0.04 -0.08 -0.04 1.67 1.26 1f0xB1 ARG 1166 HD2 -1.72 -0.00 -0.10 -0.04 3.22 1.36 1f0xB1 ARG 1166 HD3 -0.64 0.05 -0.34 -0.04 3.22 2.25 1f0xB1 GLY 1167 H -0.17 0.01 0.13 -0.55 8.43 7.85 1f0xB1 GLY 1167 HA2 -1.62 0.19 0.35 -0.51 4.01 2.42 1f0xB1 GLY 1167 HA3 -0.66 -0.01 0.39 -0.51 4.01 3.22 1f0xB1 PRO 1168 HA -0.11 0.19 0.54 -0.51 4.44 4.55 1f0xB1 PRO 1168 HB2 -0.03 0.08 -0.05 -0.04 2.28 2.24 1f0xB1 PRO 1168 HB3 -0.09 0.09 0.00 -0.04 2.02 1.98 1f0xB1 PRO 1168 HG2 -0.12 -0.04 0.03 -0.04 2.03 1.86 1f0xB1 PRO 1168 HG3 -0.11 0.03 0.05 -0.04 2.03 1.96 1f0xB1 PRO 1168 HD2 -0.37 0.02 0.20 -0.04 3.68 3.49 1f0xB1 PRO 1168 HD3 -0.34 0.16 0.06 -0.04 3.65 3.49 1f0xB1 ALA 1169 H 0.03 0.55 0.08 -0.55 8.40 8.51 1f0xB1 ALA 1169 HA 0.23 -0.00 0.39 -0.75 4.34 4.20 1f0xB1 ALA 1169 HB3 0.14 -0.04 -0.11 -0.04 1.41 1.36 1f0xB1 TYR 1170 H 0.18 0.18 0.11 -0.55 8.29 8.21 1f0xB1 TYR 1170 HA 0.05 0.06 0.60 -0.75 4.56 4.51 1f0xB1 TYR 1170 HB2 0.01 0.23 -0.36 -0.04 3.06 2.90 1f0xB1 TYR 1170 HB3 0.04 -0.14 -0.19 -0.04 2.98 2.65 1f0xB1 TYR 1170 HD2 0.03 0.09 -0.32 -0.04 7.15 6.90 1f0xB1 TYR 1170 HE2 -0.02 -0.03 -0.21 -0.04 6.85 6.55 1f0xB1 THR 1171 H -0.49 0.29 0.15 -0.55 8.28 7.68 1f0xB1 THR 1171 HA -0.22 0.18 0.38 -0.75 4.39 3.98 1f0xB1 THR 1171 HB -0.06 0.13 0.00 -0.04 4.32 4.35 1f0xB1 THR 1171 HG23 -0.05 -0.05 -0.17 -0.04 1.22 0.91 1f0xB1 GLU 1172 H -0.16 0.67 0.33 -0.55 8.60 8.89 1f0xB1 GLU 1172 HA 0.12 0.08 0.74 -0.75 4.29 4.48 1f0xB1 GLU 1172 HB2 -0.14 -0.01 0.12 -0.04 2.09 2.01 1f0xB1 GLU 1172 HB3 -0.21 0.00 0.16 -0.04 1.99 1.90 1f0xB1 GLU 1172 HG2 -0.99 0.06 -0.00 -0.04 2.34 1.37 1f0xB1 GLU 1172 HG3 -0.45 -0.01 -0.10 -0.04 2.34 1.74 1f0xB1 MET 1173 H -0.00 0.11 -0.02 -0.55 8.47 8.00 1f0xB1 MET 1173 HA 0.12 0.45 1.10 -0.75 4.52 5.44 1f0xB1 MET 1173 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 1f0xB1 MET 1173 HB3 0.03 0.04 0.08 -0.04 2.03 2.14 1f0xB1 MET 1173 HG2 0.03 0.14 -0.15 -0.04 2.63 2.61 1f0xB1 MET 1173 HG3 0.01 -0.15 -0.34 -0.04 2.56 2.04 1f0xB1 MET 1173 HE3 0.02 -0.02 -0.15 -0.04 2.10 1.92 1f0xB1 SER 1174 H 0.20 0.34 0.01 -0.55 8.46 8.46 1f0xB1 SER 1174 HA 0.07 0.13 0.71 -0.75 4.49 4.65 1f0xB1 SER 1174 HB2 0.14 0.11 0.11 -0.04 3.95 4.27 1f0xB1 SER 1174 HB3 0.10 0.00 -0.39 -0.04 3.93 3.60 1f0xB1 LEU 1175 H 0.12 0.71 0.33 -0.55 8.37 8.98 1f0xB1 LEU 1175 HA -0.13 0.26 1.06 -0.75 4.35 4.79 1f0xB1 LEU 1175 HB2 -0.04 -0.03 -0.03 -0.04 1.64 1.50 1f0xB1 LEU 1175 HB3 0.06 -0.04 0.13 -0.04 1.64 1.75 1f0xB1 LEU 1175 HG -0.18 -0.01 -0.25 -0.04 1.64 1.15 1f0xB1 LEU 1175 HD13 -0.29 0.05 -0.17 -0.04 0.93 0.48 1f0xB1 LEU 1175 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 1f0xB1 PHE 1176 H -0.51 0.61 0.34 -0.55 8.34 8.23 1f0xB1 PHE 1176 HA 0.29 0.07 0.97 -0.75 4.62 5.19 1f0xB1 PHE 1176 HB2 0.09 0.10 -0.10 -0.04 3.15 3.20 1f0xB1 PHE 1176 HB3 0.07 -0.09 -0.20 -0.04 3.06 2.80 1f0xB1 PHE 1176 HD2 -0.02 0.01 -0.46 -0.04 7.28 6.78 1f0xB1 PHE 1176 HE2 -0.10 0.04 -0.11 -0.04 7.38 7.17 1f0xB1 PHE 1176 HZ -0.17 0.05 -0.07 -0.04 7.32 7.09 1f0xB1 ALA 1177 H 0.46 0.61 0.40 -0.55 8.40 9.33 1f0xB1 ALA 1177 HA 0.14 0.32 1.14 -0.75 4.34 5.18 1f0xB1 ALA 1177 HB3 0.44 -0.03 0.07 -0.04 1.41 1.84 1f0xB1 ARG 1178 H 0.15 0.51 0.34 -0.55 8.46 8.90 1f0xB1 ARG 1178 HA 0.14 0.20 0.83 -0.75 4.34 4.75 1f0xB1 ARG 1178 HB2 0.29 0.04 -0.02 -0.04 1.90 2.16 1f0xB1 ARG 1178 HB3 0.17 -0.12 0.03 -0.04 1.80 1.84 1f0xB1 ARG 1178 HG2 0.07 -0.20 -0.50 -0.04 1.67 1.00 1f0xB1 ARG 1178 HG3 0.06 0.38 0.05 -0.04 1.67 2.11 1f0xB1 ARG 1178 HD2 0.09 -0.01 0.03 -0.04 3.22 3.29 1f0xB1 ARG 1178 HD3 0.11 -0.17 -0.04 -0.04 3.22 3.07 1f0xB1 ILE 1179 H 0.05 0.30 0.14 -0.55 8.25 8.19 1f0xB1 ILE 1179 HA 0.02 0.12 0.64 -0.75 4.18 4.22 1f0xB1 ILE 1179 HB 0.01 -0.01 0.16 -0.04 1.89 2.01 1f0xB1 ILE 1179 HG12 -0.02 0.00 -0.14 -0.04 1.49 1.29 1f0xB1 ILE 1179 HG13 0.01 -0.10 -0.14 -0.04 1.21 0.95 1f0xB1 ILE 1179 HG23 0.00 0.05 -0.24 -0.04 0.93 0.69 1f0xB1 ILE 1179 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.75 1f0xB1 ASN 1180 H 0.03 0.57 0.15 -0.55 8.53 8.73 1f0xB1 ASN 1180 HA 0.02 0.30 0.53 -0.75 4.76 4.85 1f0xB1 ASN 1180 HB2 0.02 -0.09 0.21 -0.04 2.88 2.98 1f0xB1 ASN 1180 HB3 0.03 0.09 0.09 -0.04 2.79 2.95 1f0xB1 ASN 1180 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1f0xB1 ASN 1180 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1f0xB1 GLU 1181 H 0.01 0.17 0.16 -0.55 8.60 8.39 1f0xB1 GLU 1181 HA 0.01 0.14 0.38 -0.75 4.29 4.06 1f0xB1 GLU 1181 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 1f0xB1 GLU 1181 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1f0xB1 GLU 1181 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1f0xB1 GLU 1181 HG3 0.01 0.09 0.07 -0.04 2.34 2.46 1f0xB1 ASP 1182 H 0.00 0.01 -0.21 -0.55 8.40 7.66 1f0xB1 ASP 1182 HA -0.00 0.17 0.50 -0.75 4.63 4.54 1f0xB1 ASP 1182 HB2 0.00 -0.09 -0.03 -0.04 2.71 2.55 1f0xB1 ASP 1182 HB3 -0.00 0.06 0.10 -0.04 2.70 2.82 1f0xB1 GLY 1183 H 0.00 0.49 -0.69 -0.55 8.43 7.69 1f0xB1 GLY 1183 HA2 -0.00 0.07 0.17 -0.51 4.01 3.74 1f0xB1 GLY 1183 HA3 -0.01 0.13 0.40 -0.51 4.01 4.02 1f0xB1 LYS 1184 H 0.01 -0.09 -0.33 -0.55 8.42 7.44 1f0xB1 LYS 1184 HA -0.01 0.19 0.64 -0.75 4.32 4.38 1f0xB1 LYS 1184 HB2 0.01 0.05 -0.07 -0.04 1.87 1.82 1f0xB1 LYS 1184 HB3 0.02 -0.12 0.02 -0.04 1.79 1.67 1f0xB1 LYS 1184 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.31 1f0xB1 LYS 1184 HG3 0.04 0.17 -0.28 -0.04 1.46 1.35 1f0xB1 LYS 1184 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1f0xB1 LYS 1184 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1f0xB1 LYS 1184 HE2 0.04 -0.04 0.00 -0.04 2.99 2.95 1f0xB1 LYS 1184 HE3 0.06 0.09 0.03 -0.04 2.99 3.13 1f0xB1 LEU 1185 H -0.03 0.16 0.15 -0.55 8.37 8.10 1f0xB1 LEU 1185 HA 0.01 0.15 0.58 -0.75 4.35 4.34 1f0xB1 LEU 1185 HB2 -0.13 0.06 0.02 -0.04 1.64 1.54 1f0xB1 LEU 1185 HB3 -0.20 -0.05 0.11 -0.04 1.64 1.46 1f0xB1 LEU 1185 HG -0.23 -0.01 -0.27 -0.04 1.64 1.09 1f0xB1 LEU 1185 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.69 1f0xB1 LEU 1185 HD23 -0.75 -0.00 -0.20 -0.04 0.89 -0.10 1f0xB1 THR 1186 H 0.12 0.68 0.43 -0.55 8.28 8.96 1f0xB1 THR 1186 HA 0.21 0.17 1.00 -0.75 4.39 5.01 1f0xB1 THR 1186 HB 0.01 -0.00 0.06 -0.04 4.32 4.34 1f0xB1 THR 1186 HG23 0.04 0.04 -0.15 -0.04 1.22 1.11 1f0xB1 LEU 1187 H -0.06 0.20 0.19 -0.55 8.37 8.16 1f0xB1 LEU 1187 HA -0.17 0.20 0.94 -0.75 4.35 4.57 1f0xB1 LEU 1187 HB2 -1.14 -0.02 -0.01 -0.04 1.64 0.43 1f0xB1 LEU 1187 HB3 -0.53 -0.00 0.09 -0.04 1.64 1.15 1f0xB1 LEU 1187 HG -0.50 -0.00 -0.32 -0.04 1.64 0.78 1f0xB1 LEU 1187 HD13 -0.72 0.03 -0.15 -0.04 0.93 0.06 1f0xB1 LEU 1187 HD23 -0.74 -0.02 -0.13 -0.04 0.89 -0.05 1f0xB1 VAL 1188 H -0.57 0.77 0.30 -0.55 8.24 8.19 1f0xB1 VAL 1188 HA -0.42 0.14 0.98 -0.75 4.13 4.07 1f0xB1 VAL 1188 HB -1.83 0.01 0.13 -0.04 2.12 0.39 1f0xB1 VAL 1188 HG13 -0.87 0.00 -0.11 -0.04 0.97 -0.06 1f0xB1 VAL 1188 HG23 -0.28 0.01 -0.25 -0.04 0.95 0.39 1f0xB1 ASN 1189 H -0.29 0.25 0.10 -0.55 8.53 8.04 1f0xB1 ASN 1189 HA -0.21 0.11 0.94 -0.75 4.76 4.84 1f0xB1 ASN 1189 HB2 -0.19 -0.00 0.04 -0.04 2.88 2.69 1f0xB1 ASN 1189 HB3 -0.11 0.06 0.26 -0.04 2.79 2.95 1f0xB1 ASN 1189 HD21 -0.06 0.33 0.12 -0.04 7.03 7.38 1f0xB1 ASN 1189 HD22 -0.09 -0.04 0.09 -0.04 7.74 7.65 1f0xB1 HIS 1190 H -0.05 0.66 0.28 -0.55 8.41 8.75 1f0xB1 HIS 1190 HA -0.01 0.16 0.90 -0.75 4.63 4.93 1f0xB1 HIS 1190 HB2 0.15 0.03 0.24 -0.04 3.26 3.64 1f0xB1 HIS 1190 HB3 0.10 0.08 0.31 -0.04 3.20 3.65 1f0xB1 HIS 1190 HD2 -0.04 0.19 -0.33 -0.04 6.97 6.75 1f0xB1 HIS 1190 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 1f0xB1 LEU 1191 H 0.03 0.09 -0.38 -0.55 8.37 7.56 1f0xB1 LEU 1191 HA 0.04 0.07 0.20 -0.75 4.35 3.91 1f0xB1 LEU 1191 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.48 1f0xB1 LEU 1191 HB3 -0.01 0.03 -0.22 -0.04 1.64 1.40 1f0xB1 LEU 1191 HG -0.01 0.05 -0.21 -0.04 1.64 1.43 1f0xB1 LEU 1191 HD13 0.01 -0.03 -0.46 -0.04 0.93 0.41 1f0xB1 LEU 1191 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.65 1f0xB1 GLY 1192 H 0.01 0.09 -0.26 -0.55 8.43 7.72 1f0xB1 GLY 1192 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 1f0xB1 GLY 1192 HA3 -0.03 0.16 0.56 -0.51 4.01 4.19 1f0xB1 ILE 1193 H -0.02 0.06 -0.14 -0.55 8.25 7.60 1f0xB1 ILE 1193 HA -0.05 0.31 0.73 -0.75 4.18 4.42 1f0xB1 ILE 1193 HB -0.03 -0.11 -0.17 -0.04 1.89 1.54 1f0xB1 ILE 1193 HG12 -0.05 0.06 -0.19 -0.04 1.49 1.27 1f0xB1 ILE 1193 HG13 -0.03 0.04 -0.88 -0.04 1.21 0.29 1f0xB1 ILE 1193 HG23 -0.04 0.01 -0.39 -0.04 0.93 0.47 1f0xB1 ILE 1193 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 1f0xB1 ASP 1194 H -0.03 0.66 0.15 -0.55 8.40 8.63 1f0xB1 ASP 1194 HA -0.04 0.00 0.71 -0.75 4.63 4.55 1f0xB1 ASP 1194 HB2 -0.03 0.07 0.24 -0.04 2.71 2.95 1f0xB1 ASP 1194 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.65 1f0xB1 LEU 1195 H -0.06 0.17 0.21 -0.55 8.37 8.15 1f0xB1 LEU 1195 HA -0.05 0.22 0.80 -0.75 4.35 4.56 1f0xB1 LEU 1195 HB2 -0.08 0.02 -0.01 -0.04 1.64 1.53 1f0xB1 LEU 1195 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.48 1f0xB1 LEU 1195 HG -0.05 0.05 -0.06 -0.04 1.64 1.53 1f0xB1 LEU 1195 HD13 -0.05 0.01 -0.28 -0.04 0.93 0.57 1f0xB1 LEU 1195 HD23 -0.05 0.04 -0.17 -0.04 0.89 0.66 1f0xB1 GLY 1196 H -0.06 0.08 0.10 -0.55 8.43 8.00 1f0xB1 GLY 1196 HA2 -0.06 0.07 0.21 -0.51 4.01 3.71 1f0xB1 GLY 1196 HA3 -0.07 0.17 0.88 -0.51 4.01 4.47 1f0xB1 GLU 1197 H -0.08 0.04 0.19 -0.55 8.60 8.21 1f0xB1 GLU 1197 HA -0.10 0.32 1.15 -0.75 4.29 4.91 1f0xB1 GLU 1197 HB2 -0.06 0.06 0.11 -0.04 2.09 2.16 1f0xB1 GLU 1197 HB3 -0.05 -0.00 -0.03 -0.04 1.99 1.86 1f0xB1 GLU 1197 HG2 -0.06 -0.10 0.05 -0.04 2.34 2.19 1f0xB1 GLU 1197 HG3 -0.06 0.02 -0.19 -0.04 2.34 2.08 1f0xB1 THR 1198 H -0.10 -0.04 0.17 -0.55 8.28 7.76 1f0xB1 THR 1198 HA -0.15 0.40 1.03 -0.75 4.39 4.92 1f0xB1 THR 1198 HB -0.10 0.05 0.13 -0.04 4.32 4.36 1f0xB1 THR 1198 HG23 -0.05 0.04 -0.00 -0.04 1.22 1.16 1f0xB1 PRO 1199 HA -0.57 0.07 0.33 -0.51 4.44 3.76 1f0xB1 PRO 1199 HB2 -0.65 0.04 0.03 -0.04 2.28 1.65 1f0xB1 PRO 1199 HB3 -1.81 0.05 0.04 -0.04 2.02 0.26 1f0xB1 PRO 1199 HG2 -0.45 0.12 0.07 -0.04 2.03 1.72 1f0xB1 PRO 1199 HG3 -1.00 0.08 0.06 -0.04 2.03 1.13 1f0xB1 PRO 1199 HD2 -0.17 0.10 0.22 -0.04 3.68 3.78 1f0xB1 PRO 1199 HD3 -0.24 0.25 0.25 -0.04 3.65 3.86 1f0xB1 GLU 1200 H -0.15 0.16 -0.21 -0.55 8.60 7.86 1f0xB1 GLU 1200 HA -0.07 0.06 0.27 -0.75 4.29 3.79 1f0xB1 GLU 1200 HB2 -0.05 -0.04 0.03 -0.04 2.09 1.99 1f0xB1 GLU 1200 HB3 -0.03 0.07 -0.05 -0.04 1.99 1.93 1f0xB1 GLU 1200 HG2 0.01 0.07 -0.00 -0.04 2.34 2.37 1f0xB1 GLU 1200 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 1f0xB1 GLN 1201 H -0.11 0.05 -0.27 -0.55 8.47 7.59 1f0xB1 GLN 1201 HA -0.06 0.10 0.45 -0.75 4.36 4.09 1f0xB1 GLN 1201 HB2 -0.10 -0.10 0.20 -0.04 2.15 2.11 1f0xB1 GLN 1201 HB3 -0.07 0.19 0.10 -0.04 2.02 2.20 1f0xB1 GLN 1201 HG2 -0.05 0.10 0.05 -0.04 2.40 2.46 1f0xB1 GLN 1201 HG3 -0.06 -0.06 0.06 -0.04 2.39 2.29 1f0xB1 GLN 1201 HE21 -0.04 0.04 0.03 -0.04 6.97 6.96 1f0xB1 GLN 1201 HE22 -0.04 0.07 0.02 -0.04 7.69 7.71 1f0xB1 ILE 1202 H -0.17 0.46 -0.13 -0.55 8.25 7.86 1f0xB1 ILE 1202 HA -0.11 0.23 0.29 -0.75 4.18 3.83 1f0xB1 ILE 1202 HB -0.28 -0.03 0.00 -0.04 1.89 1.55 1f0xB1 ILE 1202 HG12 -0.14 -0.07 -0.38 -0.04 1.49 0.86 1f0xB1 ILE 1202 HG13 -0.16 -0.06 -0.40 -0.04 1.21 0.55 1f0xB1 ILE 1202 HG23 -0.18 -0.02 -0.25 -0.04 0.93 0.44 1f0xB1 ILE 1202 HD13 -0.24 0.02 -0.30 -0.04 0.88 0.32 1f0xB1 LEU 1203 H -0.17 0.70 -0.02 -0.55 8.37 8.33 1f0xB1 LEU 1203 HA -0.02 0.06 0.45 -0.75 4.35 4.07 1f0xB1 LEU 1203 HB2 -0.07 0.12 -0.01 -0.04 1.64 1.64 1f0xB1 LEU 1203 HB3 0.05 -0.20 -0.13 -0.04 1.64 1.33 1f0xB1 LEU 1203 HG -0.33 0.03 0.03 -0.04 1.64 1.34 1f0xB1 LEU 1203 HD13 -0.17 0.01 -0.17 -0.04 0.93 0.56 1f0xB1 LEU 1203 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.59 1f0xB1 SER 1204 H -0.06 0.53 -0.23 -0.55 8.46 8.15 1f0xB1 SER 1204 HA -0.02 -0.02 0.55 -0.75 4.49 4.25 1f0xB1 SER 1204 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 1f0xB1 SER 1204 HB3 -0.02 0.00 0.15 -0.04 3.93 4.02 1f0xB1 LYS 1205 H -0.05 0.45 -0.31 -0.55 8.42 7.96 1f0xB1 LYS 1205 HA -0.04 0.04 0.33 -0.75 4.32 3.90 1f0xB1 LYS 1205 HB2 -0.05 0.15 0.15 -0.04 1.87 2.07 1f0xB1 LYS 1205 HB3 -0.05 0.13 0.14 -0.04 1.79 1.97 1f0xB1 LYS 1205 HG2 -0.06 -0.11 -0.32 -0.04 1.46 0.92 1f0xB1 LYS 1205 HG3 -0.04 -0.00 -0.10 -0.04 1.46 1.27 1f0xB1 LYS 1205 HD2 -0.05 0.08 0.05 -0.04 1.69 1.72 1f0xB1 LYS 1205 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.48 1f0xB1 LYS 1205 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1f0xB1 LYS 1205 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1f0xB1 LEU 1206 H -0.03 0.33 -0.26 -0.55 8.37 7.86 1f0xB1 LEU 1206 HA -0.02 0.05 0.50 -0.75 4.35 4.13 1f0xB1 LEU 1206 HB2 0.05 0.01 0.12 -0.04 1.64 1.79 1f0xB1 LEU 1206 HB3 0.16 -0.01 -0.02 -0.04 1.64 1.73 1f0xB1 LEU 1206 HG 0.01 0.19 -0.01 -0.04 1.64 1.79 1f0xB1 LEU 1206 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.86 1f0xB1 LEU 1206 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1f0xB1 ASP 1207 H -0.04 0.54 -0.08 -0.55 8.40 8.27 1f0xB1 ASP 1207 HA -0.13 0.01 0.40 -0.75 4.63 4.16 1f0xB1 ASP 1207 HB2 -0.03 0.06 0.20 -0.04 2.71 2.90 1f0xB1 ASP 1207 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 1f0xB1 ASP 1208 H -0.05 0.50 -0.30 -0.55 8.40 8.01 1f0xB1 ASP 1208 HA -0.04 0.18 0.84 -0.75 4.63 4.85 1f0xB1 ASP 1208 HB2 -0.03 0.02 0.01 -0.04 2.71 2.67 1f0xB1 ASP 1208 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.73 1f0xB1 ASP 1209 H -0.06 0.23 -0.46 -0.55 8.40 7.56 1f0xB1 ASP 1209 HA -0.07 -0.03 0.34 -0.75 4.63 4.11 1f0xB1 ASP 1209 HB2 -0.02 -0.01 -0.29 -0.04 2.71 2.35 1f0xB1 ASP 1209 HB3 -0.00 0.12 0.18 -0.04 2.70 2.95 1f0xB1 ARG 1210 H -0.06 0.61 0.02 -0.55 8.46 8.49 1f0xB1 ARG 1210 HA -0.02 0.26 0.84 -0.75 4.34 4.67 1f0xB1 ARG 1210 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.85 1f0xB1 ARG 1210 HB3 -0.03 -0.07 0.14 -0.04 1.80 1.81 1f0xB1 ARG 1210 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.55 1f0xB1 ARG 1210 HG3 -0.02 0.23 -0.38 -0.04 1.67 1.45 1f0xB1 ARG 1210 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.09 1f0xB1 ARG 1210 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1f0xB1 ILE 1211 H -0.12 0.09 -0.30 -0.55 8.25 7.38 1f0xB1 ILE 1211 HA -0.06 0.05 0.45 -0.75 4.18 3.87 1f0xB1 ILE 1211 HB -0.33 0.01 -0.02 -0.04 1.89 1.52 1f0xB1 ILE 1211 HG12 -0.09 0.01 -0.13 -0.04 1.49 1.24 1f0xB1 ILE 1211 HG13 -0.14 -0.02 -0.14 -0.04 1.21 0.87 1f0xB1 ILE 1211 HG23 -0.02 -0.02 -0.30 -0.04 0.93 0.54 1f0xB1 ILE 1211 HD13 -0.27 -0.00 -0.13 -0.04 0.88 0.44 1f0xB1 LYS 1212 H -0.02 0.15 0.20 -0.55 8.42 8.20 1f0xB1 LYS 1212 HA 0.02 0.25 0.88 -0.75 4.32 4.71 1f0xB1 LYS 1212 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1f0xB1 LYS 1212 HB3 0.01 -0.13 0.04 -0.04 1.79 1.67 1f0xB1 LYS 1212 HG2 -0.00 0.15 -0.20 -0.04 1.46 1.37 1f0xB1 LYS 1212 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.41 1f0xB1 LYS 1212 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1f0xB1 LYS 1212 HD3 0.01 -0.09 0.05 -0.04 1.68 1.62 1f0xB1 LYS 1212 HE2 0.03 0.05 0.21 -0.04 2.99 3.23 1f0xB1 LYS 1212 HE3 0.02 0.09 -0.02 -0.04 2.99 3.03 1f0xB1 ASP 1213 H 0.04 0.23 0.14 -0.55 8.40 8.26 1f0xB1 ASP 1213 HA 0.07 0.08 0.35 -0.75 4.63 4.38 1f0xB1 ASP 1213 HB2 0.04 -0.00 0.15 -0.04 2.71 2.86 1f0xB1 ASP 1213 HB3 0.06 0.06 0.01 -0.04 2.70 2.79 1f0xB1 ASP 1214 H 0.02 0.04 -0.36 -0.55 8.40 7.56 1f0xB1 ASP 1214 HA 0.04 0.22 0.64 -0.75 4.63 4.78 1f0xB1 ASP 1214 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.65 1f0xB1 ASP 1214 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 1f0xB1 ASP 1215 H 0.01 0.69 -0.26 -0.55 8.40 8.29 1f0xB1 ASP 1215 HA -0.01 0.10 0.73 -0.75 4.63 4.70 1f0xB1 ASP 1215 HB2 -0.02 0.03 0.07 -0.04 2.71 2.74 1f0xB1 ASP 1215 HB3 -0.03 0.11 0.13 -0.04 2.70 2.87 1f0xB1 VAL 1216 H 0.00 0.21 -0.22 -0.55 8.24 7.68 1f0xB1 VAL 1216 HA -0.08 0.06 0.61 -0.75 4.13 3.97 1f0xB1 VAL 1216 HB 0.00 0.12 0.15 -0.04 2.12 2.35 1f0xB1 VAL 1216 HG13 -0.28 -0.00 -0.14 -0.04 0.97 0.51 1f0xB1 VAL 1216 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.83 1f0xB1 ARG 1217 H -0.13 0.76 0.39 -0.55 8.46 8.93 1f0xB1 ARG 1217 HA -0.06 0.13 0.81 -0.75 4.34 4.46 1f0xB1 ARG 1217 HB2 -0.07 -0.02 0.04 -0.04 1.90 1.81 1f0xB1 ARG 1217 HB3 -0.03 -0.04 -0.03 -0.04 1.80 1.65 1f0xB1 ARG 1217 HG2 -0.04 0.04 -0.16 -0.04 1.67 1.47 1f0xB1 ARG 1217 HG3 -0.03 -0.07 -0.11 -0.04 1.67 1.42 1f0xB1 ARG 1217 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1f0xB1 ARG 1217 HD3 -0.01 0.10 -0.17 -0.04 3.22 3.10 1f0xB1 HIS 1218 H 0.07 0.24 0.08 -0.55 8.41 8.25 1f0xB1 HIS 1218 HA 0.01 0.14 0.86 -0.75 4.63 4.89 1f0xB1 HIS 1218 HB2 0.01 0.01 0.17 -0.04 3.26 3.41 1f0xB1 HIS 1218 HB3 0.02 -0.02 0.03 -0.04 3.20 3.19 1f0xB1 HIS 1218 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.85 1f0xB1 HIS 1218 HE1 0.01 0.07 -0.06 -0.04 7.75 7.73 1f0xB1 ASP 1219 H 0.02 0.13 0.05 -0.55 8.40 8.06 1f0xB1 ASP 1219 HA 0.03 0.29 1.08 -0.75 4.63 5.28 1f0xB1 ASP 1219 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 1f0xB1 ASP 1219 HB3 -0.00 0.00 -0.19 -0.04 2.70 2.47 1f0xB1 GLY 1220 H 0.05 0.09 0.06 -0.55 8.43 8.08 1f0xB1 GLY 1220 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1f0xB1 GLY 1220 HA3 -0.03 0.19 0.57 -0.51 4.01 4.23 1f0xB1 ARG 1221 H -0.05 -0.04 -0.24 -0.55 8.46 7.58 1f0xB1 ARG 1221 HA -0.30 0.14 0.60 -0.75 4.34 4.03 1f0xB1 ARG 1221 HB2 -0.05 -0.04 -0.08 -0.04 1.90 1.68 1f0xB1 ARG 1221 HB3 -0.12 -0.00 0.03 -0.04 1.80 1.67 1f0xB1 ARG 1221 HG2 -0.10 0.05 -0.01 -0.04 1.67 1.57 1f0xB1 ARG 1221 HG3 -0.10 0.03 -0.10 -0.04 1.67 1.45 1f0xB1 ARG 1221 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.06 1f0xB1 ARG 1221 HD3 -0.04 -0.07 -0.09 -0.04 3.22 2.98 1f0xB1 HIS 1222 H -0.22 0.15 0.17 -0.55 8.41 7.96 1f0xB1 HIS 1222 HA -0.05 0.20 0.82 -0.75 4.63 4.86 1f0xB1 HIS 1222 HB2 0.02 -0.00 0.17 -0.04 3.26 3.41 1f0xB1 HIS 1222 HB3 0.05 0.18 0.14 -0.04 3.20 3.53 1f0xB1 HIS 1222 HD2 -0.26 0.04 0.06 -0.04 6.97 6.76 1f0xB1 HIS 1222 HE1 -0.64 0.02 -0.01 -0.04 7.75 7.07 1f0xB1 ALA 1223 H 0.28 0.19 0.21 -0.55 8.40 8.52 1f0xB1 ALA 1223 HA 0.06 0.09 1.01 -0.75 4.34 4.75 1f0xB1 ALA 1223 HB3 0.08 -0.00 0.12 -0.04 1.41 1.58 1f0xB1 HIS 1224 H 0.22 0.28 0.01 -0.55 8.41 8.37 1f0xB1 HIS 1224 HA 0.20 0.27 0.46 -0.75 4.63 4.81 1f0xB1 HIS 1224 HB2 0.28 0.01 0.17 -0.04 3.26 3.69 1f0xB1 HIS 1224 HB3 0.21 0.11 0.13 -0.04 3.20 3.60 1f0xB1 HIS 1224 HD2 -0.02 0.19 -0.28 -0.04 6.97 6.81 1f0xB1 HIS 1224 HE1 -0.39 0.01 -0.05 -0.04 7.75 7.27 1f0xB1 ASP 1225 H 0.26 0.21 0.10 -0.55 8.40 8.43 1f0xB1 ASP 1225 HA -0.04 0.09 0.59 -0.75 4.63 4.52 1f0xB1 ASP 1225 HB2 -0.04 0.19 0.06 -0.04 2.71 2.89 1f0xB1 ASP 1225 HB3 -0.00 -0.16 0.23 -0.04 2.70 2.73 1f0xB1 TYR 1226 H 0.07 0.19 0.19 -0.55 8.29 8.18 1f0xB1 TYR 1226 HA -0.18 0.04 0.46 -0.75 4.56 4.13 1f0xB1 TYR 1226 HB2 -0.41 0.04 0.13 -0.04 3.06 2.77 1f0xB1 TYR 1226 HB3 -0.27 0.01 0.01 -0.04 2.98 2.70 1f0xB1 TYR 1226 HD2 -0.50 0.08 0.02 -0.04 7.15 6.71 1f0xB1 TYR 1226 HE2 -0.28 -0.10 0.03 -0.04 6.85 6.46 1f0xB1 ASP 1227 H -0.22 0.13 0.19 -0.55 8.40 7.96 1f0xB1 ASP 1227 HA -1.54 -0.03 0.41 -0.75 4.63 2.72 1f0xB1 ASP 1227 HB2 -0.58 -0.01 0.10 -0.04 2.71 2.18 1f0xB1 ASP 1227 HB3 -0.17 -0.04 -0.50 -0.04 2.70 1.95 1f0xB1 TYR 1228 H -0.03 0.27 -0.43 -0.55 8.29 7.56 1f0xB1 TYR 1228 HA -0.13 0.11 0.42 -0.75 4.56 4.21 1f0xB1 TYR 1228 HB2 -0.10 0.01 0.06 -0.04 3.06 2.99 1f0xB1 TYR 1228 HB3 -0.10 0.09 -0.03 -0.04 2.98 2.90 1f0xB1 TYR 1228 HD2 -0.09 0.04 -0.27 -0.04 7.15 6.79 1f0xB1 TYR 1228 HE2 -0.07 0.19 -0.10 -0.04 6.85 6.83 1f0xB1 VAL 1229 H -0.08 0.00 -0.23 -0.55 8.24 7.38 1f0xB1 VAL 1229 HA -0.07 0.15 0.32 -0.75 4.13 3.78 1f0xB1 VAL 1229 HB 0.15 0.04 -0.08 -0.04 2.12 2.19 1f0xB1 VAL 1229 HG13 -0.00 0.03 0.04 -0.04 0.97 1.00 1f0xB1 VAL 1229 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 1f0xB1 HIS 1230 H -0.17 0.02 -0.41 -0.55 8.41 7.30 1f0xB1 HIS 1230 HA -0.10 0.07 0.36 -0.75 4.63 4.21 1f0xB1 HIS 1230 HB2 -0.07 0.10 0.14 -0.04 3.26 3.40 1f0xB1 HIS 1230 HB3 -0.06 -0.01 0.05 -0.04 3.20 3.14 1f0xB1 HIS 1230 HD2 -0.02 0.05 0.05 -0.04 6.97 7.00 1f0xB1 HIS 1230 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.74 1f0xB1 ARG 1231 H -0.16 0.43 0.03 -0.55 8.46 8.20 1f0xB1 ARG 1231 HA -0.11 -0.04 0.32 -0.75 4.34 3.77 1f0xB1 ARG 1231 HB2 -0.41 0.08 0.14 -0.04 1.90 1.68 1f0xB1 ARG 1231 HB3 -0.15 0.03 0.08 -0.04 1.80 1.73 1f0xB1 ARG 1231 HG2 -0.07 -0.08 0.05 -0.04 1.67 1.53 1f0xB1 ARG 1231 HG3 -0.13 0.14 0.11 -0.04 1.67 1.75 1f0xB1 ARG 1231 HD2 -0.05 -0.05 -0.05 -0.04 3.22 3.03 1f0xB1 ARG 1231 HD3 0.02 0.03 0.02 -0.04 3.22 3.26 1f0xB1 VAL 1232 H -0.56 0.75 -0.18 -0.55 8.24 7.70 1f0xB1 VAL 1232 HA -0.34 0.02 0.21 -0.75 4.13 3.26 1f0xB1 VAL 1232 HB -0.96 0.04 0.02 -0.04 2.12 1.17 1f0xB1 VAL 1232 HG13 -0.19 0.02 -0.09 -0.04 0.97 0.67 1f0xB1 VAL 1232 HG23 -0.12 -0.02 -0.06 -0.04 0.95 0.71 1f0xB1 ARG 1233 H -0.18 0.33 -0.35 -0.55 8.46 7.71 1f0xB1 ARG 1233 HA -0.16 0.04 0.44 -0.75 4.34 3.90 1f0xB1 ARG 1233 HB2 -0.09 0.10 0.15 -0.04 1.90 2.02 1f0xB1 ARG 1233 HB3 -0.11 -0.03 0.09 -0.04 1.80 1.71 1f0xB1 ARG 1233 HG2 -0.12 -0.02 0.09 -0.04 1.67 1.58 1f0xB1 ARG 1233 HG3 -0.11 0.03 0.07 -0.04 1.67 1.62 1f0xB1 ARG 1233 HD2 -0.07 -0.10 0.01 -0.04 3.22 3.02 1f0xB1 ARG 1233 HD3 -0.09 0.15 0.07 -0.04 3.22 3.31 1f0xB1 ASP 1234 H -0.12 0.50 -0.31 -0.55 8.40 7.93 1f0xB1 ASP 1234 HA -0.08 -0.02 0.41 -0.75 4.63 4.19 1f0xB1 ASP 1234 HB2 -0.07 0.07 0.12 -0.04 2.71 2.80 1f0xB1 ASP 1234 HB3 -0.07 0.09 0.26 -0.04 2.70 2.93 1f0xB1 ILE 1235 H -0.10 0.45 0.31 -0.55 8.25 8.36 1f0xB1 ILE 1235 HA -0.09 0.23 0.21 -0.75 4.18 3.78 1f0xB1 ILE 1235 HB -0.08 -0.01 0.12 -0.04 1.89 1.88 1f0xB1 ILE 1235 HG12 -0.10 0.14 0.15 -0.04 1.49 1.64 1f0xB1 ILE 1235 HG13 -0.07 -0.09 -0.11 -0.04 1.21 0.90 1f0xB1 ILE 1235 HG23 -0.17 0.05 0.02 -0.04 0.93 0.79 1f0xB1 ILE 1235 HD13 -0.09 -0.01 0.03 -0.04 0.88 0.77 1f0xB1 GLU 1236 H -0.05 0.00 -0.47 -0.55 8.60 7.53 1f0xB1 GLU 1236 HA -0.02 0.20 0.73 -0.75 4.29 4.44 1f0xB1 GLU 1236 HB2 -0.03 -0.02 -0.00 -0.04 2.09 1.99 1f0xB1 GLU 1236 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 1f0xB1 GLU 1236 HG2 -0.04 -0.00 -0.06 -0.04 2.34 2.19 1f0xB1 GLU 1236 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.22 1f0xB1 ALA 1237 H -0.04 0.50 -0.22 -0.55 8.40 8.09 1f0xB1 ALA 1237 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 1f0xB1 ALA 1237 HB3 -0.03 0.03 0.10 -0.04 1.41 1.48 1f0xB1 ASP 1238 H -0.01 0.12 0.15 -0.55 8.40 8.11 1f0xB1 ASP 1238 HA 0.00 0.13 0.76 -0.75 4.63 4.77 1f0xB1 ASP 1238 HB2 -0.01 0.02 0.20 -0.04 2.71 2.88 1f0xB1 ASP 1238 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 1f0xB1 THR 1239 H -0.01 0.26 -0.44 -0.55 8.28 7.55 1f0xB1 THR 1239 HA -0.04 0.23 0.73 -0.75 4.39 4.56 1f0xB1 THR 1239 HB -0.01 0.08 0.03 -0.04 4.32 4.38 1f0xB1 THR 1239 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.04 1f0xB1 PRO 1240 HA 0.04 0.28 0.37 -0.51 4.44 4.62 1f0xB1 PRO 1240 HB2 0.05 -0.06 -0.17 -0.04 2.28 2.06 1f0xB1 PRO 1240 HB3 0.02 0.07 -0.18 -0.04 2.02 1.89 1f0xB1 PRO 1240 HG2 -0.28 -0.06 0.02 -0.04 2.03 1.67 1f0xB1 PRO 1240 HG3 -0.08 0.08 -0.23 -0.04 2.03 1.76 1f0xB1 PRO 1240 HD2 -0.20 0.04 0.07 -0.04 3.68 3.55 1f0xB1 PRO 1240 HD3 -0.13 0.18 0.18 -0.04 3.65 3.84 1f0xB1 ALA 1241 H 0.07 0.27 0.16 -0.55 8.40 8.35 1f0xB1 ALA 1241 HA 0.01 0.09 0.40 -0.75 4.34 4.08 1f0xB1 ALA 1241 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1f0xB1 ARG 1242 H 0.16 0.23 -0.05 -0.55 8.46 8.25 1f0xB1 ARG 1242 HA 0.07 0.06 0.45 -0.75 4.34 4.16 1f0xB1 ARG 1242 HB2 -0.01 0.03 0.02 -0.04 1.90 1.90 1f0xB1 ARG 1242 HB3 0.14 0.13 -0.12 -0.04 1.80 1.92 1f0xB1 ARG 1242 HG2 0.11 -0.04 -0.15 -0.04 1.67 1.55 1f0xB1 ARG 1242 HG3 0.04 -0.01 -0.18 -0.04 1.67 1.48 1f0xB1 ARG 1242 HD2 -0.12 0.01 -0.13 -0.04 3.22 2.94 1f0xB1 ARG 1242 HD3 -0.15 0.04 -0.15 -0.04 3.22 2.92 1f0xB1 TYR 1243 H -0.23 0.29 0.17 -0.55 8.29 7.97 1f0xB1 TYR 1243 HA -0.02 0.26 0.51 -0.75 4.56 4.56 1f0xB1 TYR 1243 HB2 -0.06 0.05 0.10 -0.04 3.06 3.11 1f0xB1 TYR 1243 HB3 -0.03 0.14 0.08 -0.04 2.98 3.13 1f0xB1 TYR 1243 HD2 -0.05 -0.08 -0.39 -0.04 7.15 6.59 1f0xB1 TYR 1243 HE2 -0.05 0.09 -0.22 -0.04 6.85 6.63 1f0xB1 ASN 1244 H 0.06 0.38 -0.03 -0.55 8.53 8.40 1f0xB1 ASN 1244 HA -0.05 0.16 0.26 -0.75 4.76 4.38 1f0xB1 ASN 1244 HB2 0.02 -0.02 -0.02 -0.04 2.88 2.82 1f0xB1 ASN 1244 HB3 0.04 -0.08 -0.03 -0.04 2.79 2.68 1f0xB1 ASN 1244 HD21 0.06 0.24 -0.30 -0.04 7.03 6.99 1f0xB1 ASN 1244 HD22 0.05 -0.05 -0.08 -0.04 7.74 7.62 1f0xB1 ALA 1245 H 0.08 0.09 -0.27 -0.55 8.40 7.76 1f0xB1 ALA 1245 HA -0.09 0.22 0.57 -0.75 4.34 4.29 1f0xB1 ALA 1245 HB3 0.06 -0.03 0.08 -0.04 1.41 1.48 1f0xB1 ASP 1246 H -0.58 0.48 -0.54 -0.55 8.40 7.21 1f0xB1 ASP 1246 HA -0.51 0.05 0.43 -0.75 4.63 3.84 1f0xB1 ASP 1246 HB2 -1.34 -0.02 0.09 -0.04 2.71 1.40 1f0xB1 ASP 1246 HB3 -0.46 0.10 0.14 -0.04 2.70 2.44 1f0xB1 PRO 1247 HA -0.16 0.11 0.32 -0.51 4.44 4.21 1f0xB1 PRO 1247 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.21 1f0xB1 PRO 1247 HB3 -0.05 0.02 0.12 -0.04 2.02 2.06 1f0xB1 PRO 1247 HG2 -0.05 -0.03 0.08 -0.04 2.03 2.00 1f0xB1 PRO 1247 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1f0xB1 PRO 1247 HD2 -0.09 0.04 0.24 -0.04 3.68 3.84 1f0xB1 PRO 1247 HD3 -0.04 0.27 0.32 -0.04 3.65 4.16 1f0xB1 ASP 1248 H -0.13 0.10 -0.21 -0.55 8.40 7.62 1f0xB1 ASP 1248 HA -0.08 0.15 0.56 -0.75 4.63 4.50 1f0xB1 ASP 1248 HB2 -0.13 0.02 -0.00 -0.04 2.71 2.56 1f0xB1 ASP 1248 HB3 -0.14 -0.00 0.08 -0.04 2.70 2.59 1f0xB1 ARG 1249 H -0.17 0.47 -0.40 -0.55 8.46 7.80 1f0xB1 ARG 1249 HA -0.25 0.12 0.81 -0.75 4.34 4.27 1f0xB1 ARG 1249 HB2 -0.18 0.03 -0.00 -0.04 1.90 1.70 1f0xB1 ARG 1249 HB3 -0.06 0.03 -0.03 -0.04 1.80 1.70 1f0xB1 ARG 1249 HG2 -0.14 0.01 -0.03 -0.04 1.67 1.46 1f0xB1 ARG 1249 HG3 -0.12 -0.01 -0.04 -0.04 1.67 1.47 1f0xB1 ARG 1249 HD2 -0.35 -0.06 -0.08 -0.04 3.22 2.69 1f0xB1 ARG 1249 HD3 -0.52 0.17 -0.27 -0.04 3.22 2.56 1f0xB1 LEU 1250 H -0.14 0.24 -0.27 -0.55 8.37 7.65 1f0xB1 LEU 1250 HA -0.28 0.24 0.64 -0.75 4.35 4.19 1f0xB1 LEU 1250 HB2 -0.52 0.04 0.16 -0.04 1.64 1.28 1f0xB1 LEU 1250 HB3 -1.85 0.00 -0.05 -0.04 1.64 -0.30 1f0xB1 LEU 1250 HG -0.27 0.13 -0.18 -0.04 1.64 1.28 1f0xB1 LEU 1250 HD13 -0.30 -0.04 -0.16 -0.04 0.93 0.39 1f0xB1 LEU 1250 HD23 -0.21 0.06 -0.07 -0.04 0.89 0.62 1f0xB1 PHE 1251 H 0.18 0.40 0.04 -0.55 8.34 8.40 1f0xB1 PHE 1251 HA 0.06 0.34 1.23 -0.75 4.62 5.50 1f0xB1 PHE 1251 HB2 0.15 0.10 -0.39 -0.04 3.15 2.98 1f0xB1 PHE 1251 HB3 -0.01 -0.13 0.02 -0.04 3.06 2.90 1f0xB1 PHE 1251 HD2 -0.00 0.04 0.06 -0.04 7.28 7.34 1f0xB1 PHE 1251 HE2 0.03 0.07 0.06 -0.04 7.38 7.51 1f0xB1 PHE 1251 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1f0xB1 GLU 1252 H 0.14 -0.08 -0.05 -0.55 8.60 8.07 1f0xB1 GLU 1252 HA -0.31 0.28 0.70 -0.75 4.29 4.20 1f0xB1 GLU 1252 HB2 -0.29 -0.03 0.08 -0.04 2.09 1.81 1f0xB1 GLU 1252 HB3 -0.49 -0.07 0.09 -0.04 1.99 1.48 1f0xB1 GLU 1252 HG2 -0.36 0.04 0.02 -0.04 2.34 2.00 1f0xB1 GLU 1252 HG3 -0.97 0.17 -0.26 -0.04 2.34 1.24 1f0xB1 SER 1253 H -0.13 0.13 0.05 -0.55 8.46 7.96 1f0xB1 SER 1253 HA -0.13 0.08 0.21 -0.75 4.49 3.90 1f0xB1 SER 1253 HB2 0.02 0.03 -0.07 -0.04 3.95 3.89 1f0xB1 SER 1253 HB3 0.02 -0.03 -0.12 -0.04 3.93 3.76 1f0xB1 SER 1254 H 0.07 -0.03 -0.15 -0.55 8.46 7.80 1f0xB1 SER 1254 HA 0.08 0.13 0.48 -0.75 4.49 4.42 1f0xB1 SER 1254 HB2 0.13 -0.14 0.15 -0.04 3.95 4.05 1f0xB1 SER 1254 HB3 0.18 0.32 0.14 -0.04 3.93 4.53 1f0xB1 GLY 1255 H 0.12 0.59 0.35 -0.55 8.43 8.95 1f0xB1 GLY 1255 HA2 0.15 0.02 0.14 -0.51 4.01 3.82 1f0xB1 GLY 1255 HA3 0.15 0.13 0.55 -0.51 4.01 4.33 1f0xB1 CYS 1256 H 0.15 0.43 -0.21 -0.55 8.50 8.32 1f0xB1 CYS 1256 HA 0.23 0.21 -0.05 -0.75 4.58 4.22 1f0xB1 CYS 1256 HB2 -0.12 -0.05 -0.03 -0.04 2.97 2.73 1f0xB1 CYS 1256 HB3 -0.05 0.27 -0.01 -0.04 2.97 3.14 1f0xB1 ALA 1257 H 0.08 0.35 -0.18 -0.55 8.40 8.11 1f0xB1 ALA 1257 HA 0.01 -0.07 0.21 -0.75 4.34 3.74 1f0xB1 ALA 1257 HB3 -0.14 0.04 -0.03 -0.04 1.41 1.25 1f0xB1 GLY 1258 H -0.03 -0.03 -0.25 -0.55 8.43 7.58 1f0xB1 GLY 1258 HA2 -0.03 -0.07 0.33 -0.51 4.01 3.73 1f0xB1 GLY 1258 HA3 -0.05 0.20 0.69 -0.51 4.01 4.34 1f0xB1 LYS 1259 H -0.11 0.49 -0.28 -0.55 8.42 7.97 1f0xB1 LYS 1259 HA -0.08 0.18 0.45 -0.75 4.32 4.11 1f0xB1 LYS 1259 HB2 -0.16 0.18 0.11 -0.04 1.87 1.96 1f0xB1 LYS 1259 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.59 1f0xB1 LYS 1259 HG2 -0.15 -0.08 0.06 -0.04 1.46 1.25 1f0xB1 LYS 1259 HG3 -0.10 0.01 0.04 -0.04 1.46 1.36 1f0xB1 LYS 1259 HD2 -0.19 0.02 -0.37 -0.04 1.69 1.10 1f0xB1 LYS 1259 HD3 -0.39 0.17 -0.08 -0.04 1.68 1.34 1f0xB1 LYS 1259 HE2 -0.57 -0.07 0.00 -0.04 2.99 2.31 1f0xB1 LYS 1259 HE3 -1.09 -0.10 -0.03 -0.04 2.99 1.73 1f0xB1 LEU 1260 H -0.05 0.02 -0.30 -0.55 8.37 7.49 1f0xB1 LEU 1260 HA 0.04 0.23 0.69 -0.75 4.35 4.55 1f0xB1 LEU 1260 HB2 -0.08 -0.15 -0.21 -0.04 1.64 1.16 1f0xB1 LEU 1260 HB3 0.07 0.01 -0.03 -0.04 1.64 1.65 1f0xB1 LEU 1260 HG -0.21 0.02 -0.42 -0.04 1.64 0.99 1f0xB1 LEU 1260 HD13 -0.70 -0.02 -0.31 -0.04 0.93 -0.13 1f0xB1 LEU 1260 HD23 -0.04 0.04 0.02 -0.04 0.89 0.87 1f0xB1 ALA 1261 H 0.21 0.61 0.22 -0.55 8.40 8.90 1f0xB1 ALA 1261 HA 0.06 0.15 0.74 -0.75 4.34 4.53 1f0xB1 ALA 1261 HB3 0.19 -0.01 0.05 -0.04 1.41 1.59 1f0xB1 VAL 1262 H 0.06 0.22 0.02 -0.55 8.24 7.98 1f0xB1 VAL 1262 HA 0.30 0.10 0.75 -0.75 4.13 4.53 1f0xB1 VAL 1262 HB 0.06 -0.02 0.05 -0.04 2.12 2.17 1f0xB1 VAL 1262 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 1f0xB1 VAL 1262 HG23 0.05 0.03 -0.16 -0.04 0.95 0.82 1f0xB1 PHE 1263 H 0.48 0.58 0.47 -0.55 8.34 9.33 1f0xB1 PHE 1263 HA 0.10 0.11 0.74 -0.75 4.62 4.82 1f0xB1 PHE 1263 HB2 0.06 0.04 -0.03 -0.04 3.15 3.17 1f0xB1 PHE 1263 HB3 0.09 -0.06 -0.05 -0.04 3.06 3.00 1f0xB1 PHE 1263 HD2 0.11 0.03 -0.05 -0.04 7.28 7.33 1f0xB1 PHE 1263 HE2 0.22 0.06 -0.04 -0.04 7.38 7.58 1f0xB1 PHE 1263 HZ 0.40 0.00 -0.18 -0.04 7.32 7.50 1f0xB1 ALA 1264 H 0.18 0.41 0.28 -0.55 8.40 8.72 1f0xB1 ALA 1264 HA -0.10 0.36 0.70 -0.75 4.34 4.54 1f0xB1 ALA 1264 HB3 -0.07 -0.00 -0.13 -0.04 1.41 1.17 1f0xB1 VAL 1265 H -0.13 0.57 0.31 -0.55 8.24 8.45 1f0xB1 VAL 1265 HA 0.00 0.19 1.03 -0.75 4.13 4.61 1f0xB1 VAL 1265 HB -0.03 0.13 -0.03 -0.04 2.12 2.14 1f0xB1 VAL 1265 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 1f0xB1 VAL 1265 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 1f0xB1 ARG 1266 H -0.01 0.67 0.27 -0.55 8.46 8.84 1f0xB1 ARG 1266 HA -0.04 0.26 0.96 -0.75 4.34 4.77 1f0xB1 ARG 1266 HB2 -0.01 -0.07 0.03 -0.04 1.90 1.81 1f0xB1 ARG 1266 HB3 -0.00 -0.02 0.22 -0.04 1.80 1.97 1f0xB1 ARG 1266 HG2 -0.00 -0.04 -0.15 -0.04 1.67 1.44 1f0xB1 ARG 1266 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 1f0xB1 ARG 1266 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 1f0xB1 ARG 1266 HD3 -0.01 0.06 0.04 -0.04 3.22 3.26 1f0xB1 LEU 1267 H -0.06 0.63 0.36 -0.55 8.37 8.75 1f0xB1 LEU 1267 HA -0.04 0.27 1.21 -0.75 4.35 5.03 1f0xB1 LEU 1267 HB2 -0.14 -0.08 -0.02 -0.04 1.64 1.36 1f0xB1 LEU 1267 HB3 -0.24 0.16 0.07 -0.04 1.64 1.59 1f0xB1 LEU 1267 HG -0.12 -0.11 -0.42 -0.04 1.64 0.95 1f0xB1 LEU 1267 HD13 -0.40 -0.03 -0.12 -0.04 0.93 0.34 1f0xB1 LEU 1267 HD23 -0.15 0.04 -0.14 -0.04 0.89 0.60 1f0xB1 ASP 1268 H -0.00 0.59 0.34 -0.55 8.40 8.78 1f0xB1 ASP 1268 HA -0.14 0.16 0.81 -0.75 4.63 4.70 1f0xB1 ASP 1268 HB2 -0.20 -0.03 0.03 -0.04 2.71 2.47 1f0xB1 ASP 1268 HB3 -0.55 0.18 0.10 -0.04 2.70 2.39 1f0xB1 THR 1269 H -0.33 0.58 0.29 -0.55 8.28 8.27 1f0xB1 THR 1269 HA -0.18 0.07 0.81 -0.75 4.39 4.33 1f0xB1 THR 1269 HB -0.05 0.02 0.03 -0.04 4.32 4.27 1f0xB1 THR 1269 HG23 -0.06 -0.04 -0.27 -0.04 1.22 0.81 1f0xB1 PHE 1270 H 0.05 0.60 0.24 -0.55 8.34 8.68 1f0xB1 PHE 1270 HA -0.07 0.14 0.92 -0.75 4.62 4.86 1f0xB1 PHE 1270 HB2 -0.06 0.03 -0.11 -0.04 3.15 2.97 1f0xB1 PHE 1270 HB3 -0.08 -0.03 0.02 -0.04 3.06 2.94 1f0xB1 PHE 1270 HD2 -0.11 0.03 -0.23 -0.04 7.28 6.93 1f0xB1 PHE 1270 HE2 -0.40 -0.06 -0.09 -0.04 7.38 6.79 1f0xB1 PHE 1270 HZ -0.46 -0.07 -0.07 -0.04 7.32 6.68 1f0xB1 GLU 1271 H 0.08 0.07 0.12 -0.55 8.60 8.32 1f0xB1 GLU 1271 HA 0.02 0.19 0.56 -0.75 4.29 4.30 1f0xB1 GLU 1271 HB2 0.04 -0.10 0.14 -0.04 2.09 2.13 1f0xB1 GLU 1271 HB3 0.02 0.11 -0.06 -0.04 1.99 2.02 1f0xB1 GLU 1271 HG2 0.00 0.12 0.09 -0.04 2.34 2.51 1f0xB1 GLU 1271 HG3 0.01 -0.05 0.07 -0.04 2.34 2.32 1f0xB1 ALA 1272 H 0.01 0.71 0.31 -0.55 8.40 8.88 1f0xB1 ALA 1272 HA 0.02 -0.04 0.26 -0.75 4.34 3.82 1f0xB1 ALA 1272 HB3 0.00 0.01 -0.15 -0.04 1.41 1.24 1f0xB1 GLU 1273 H -0.00 0.08 0.08 -0.55 8.60 8.22 1f0xB1 GLU 1273 HA 0.00 0.04 0.46 -0.75 4.29 4.04 1f0xB1 GLU 1273 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1f0xB1 GLU 1273 HB3 0.00 -0.15 -0.13 -0.04 1.99 1.67 1f0xB1 GLU 1273 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 1f0xB1 GLU 1273 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.19 1f0xB1 LYS 1274 H 0.01 0.05 0.10 -0.55 8.42 8.02 1f0xB1 LYS 1274 HA 0.01 0.18 0.34 -0.75 4.32 4.09 1f0xB1 LYS 1274 HB2 0.01 -0.30 0.30 -0.04 1.87 1.84 1f0xB1 LYS 1274 HB3 0.01 0.08 0.20 -0.04 1.79 2.04 1f0xB1 LYS 1274 HG2 0.01 0.05 0.14 -0.04 1.46 1.61 1f0xB1 LYS 1274 HG3 0.01 -0.06 0.11 -0.04 1.46 1.48 1f0xB1 LYS 1274 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1f0xB1 LYS 1274 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 1f0xB1 LYS 1274 HE2 0.00 0.10 0.02 -0.04 2.99 3.07 1f0xB1 LYS 1274 HE3 0.00 -0.05 0.04 -0.04 2.99 2.94 1f0xB1 ASN 1275 H 0.02 -0.07 0.15 -0.55 8.53 8.09 1f0xB1 ASN 1275 HA 0.01 0.28 0.93 -0.75 4.76 5.22 1f0xB1 ASN 1275 HB2 0.02 -0.06 0.19 -0.04 2.88 3.00 1f0xB1 ASN 1275 HB3 0.01 0.09 0.03 -0.04 2.79 2.89 1f0xB1 ASN 1275 HD21 0.01 0.06 -0.01 -0.04 7.03 7.06 1f0xB1 ASN 1275 HD22 0.02 -0.06 0.06 -0.04 7.74 7.71 1f0xB1 GLN 1276 H 0.00 0.28 0.10 -0.55 8.47 8.31 1f0xB1 GLN 1276 HA 0.03 0.21 0.72 -0.75 4.36 4.57 1f0xB1 GLN 1276 HB2 -0.02 0.00 0.05 -0.04 2.15 2.14 1f0xB1 GLN 1276 HB3 -0.02 0.01 -0.03 -0.04 2.02 1.94 1f0xB1 GLN 1276 HG2 0.00 -0.11 -0.18 -0.04 2.40 2.07 1f0xB1 GLN 1276 HG3 -0.01 0.14 -0.13 -0.04 2.39 2.36 1f0xB1 GLN 1276 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.77 1f0xB1 GLN 1276 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1f0xB1 GLN 1277 H 0.05 0.59 0.33 -0.55 8.47 8.89 1f0xB1 GLN 1277 HA -0.06 0.12 0.82 -0.75 4.36 4.49 1f0xB1 GLN 1277 HB2 0.06 -0.04 0.03 -0.04 2.15 2.16 1f0xB1 GLN 1277 HB3 -0.34 0.00 -0.11 -0.04 2.02 1.53 1f0xB1 GLN 1277 HG2 -0.03 0.15 -0.28 -0.04 2.40 2.21 1f0xB1 GLN 1277 HG3 -0.00 -0.03 -0.12 -0.04 2.39 2.20 1f0xB1 GLN 1277 HE21 -0.06 0.03 -0.03 -0.04 6.97 6.86 1f0xB1 GLN 1277 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1f0xB1 VAL 1278 H -0.09 0.20 0.15 -0.55 8.24 7.94 1f0xB1 VAL 1278 HA 0.11 0.29 0.97 -0.75 4.13 4.75 1f0xB1 VAL 1278 HB 0.06 -0.10 0.10 -0.04 2.12 2.15 1f0xB1 VAL 1278 HG13 0.16 0.01 -0.30 -0.04 0.97 0.79 1f0xB1 VAL 1278 HG23 0.17 0.01 -0.14 -0.04 0.95 0.96 1f0xB1 PHE 1279 H 0.30 0.87 0.36 -0.55 8.34 9.32 1f0xB1 PHE 1279 HA 0.07 0.16 0.94 -0.75 4.62 5.03 1f0xB1 PHE 1279 HB2 0.01 0.02 0.25 -0.04 3.15 3.39 1f0xB1 PHE 1279 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 1f0xB1 PHE 1279 HD2 0.19 0.14 -0.02 -0.04 7.28 7.55 1f0xB1 PHE 1279 HE2 0.16 -0.04 -0.03 -0.04 7.38 7.42 1f0xB1 PHE 1279 HZ 0.10 0.11 0.02 -0.04 7.32 7.51 1f0xB1 TYR 1280 H -0.31 0.67 0.28 -0.55 8.29 8.38 1f0xB1 TYR 1280 HA -0.27 0.12 0.85 -0.75 4.56 4.51 1f0xB1 TYR 1280 HB2 -1.02 -0.05 -0.00 -0.04 3.06 1.94 1f0xB1 TYR 1280 HB3 -2.38 -0.06 0.15 -0.04 2.98 0.65 1f0xB1 TYR 1280 HD2 -0.40 -0.02 -0.27 -0.04 7.15 6.41 1f0xB1 TYR 1280 HE2 -0.23 0.04 -0.11 -0.04 6.85 6.50 1f0xB1 ILE 1281 H -0.16 0.63 0.35 -0.55 8.25 8.52 1f0xB1 ILE 1281 HA 0.25 0.22 0.98 -0.75 4.18 4.87 1f0xB1 ILE 1281 HB 0.06 0.02 0.19 -0.04 1.89 2.11 1f0xB1 ILE 1281 HG12 0.21 0.02 -0.15 -0.04 1.49 1.53 1f0xB1 ILE 1281 HG13 0.12 -0.12 -0.37 -0.04 1.21 0.80 1f0xB1 ILE 1281 HG23 0.25 -0.00 -0.21 -0.04 0.93 0.94 1f0xB1 ILE 1281 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.84 1f0xB1 GLY 1282 H 0.17 0.77 0.46 -0.55 8.43 9.28 1f0xB1 GLY 1282 HA2 0.22 0.41 1.11 -0.51 4.01 5.25 1f0xB1 GLY 1282 HA3 0.09 0.01 0.34 -0.51 4.01 3.94 1f0xB1 THR 1283 H 0.18 0.66 0.36 -0.55 8.28 8.93 1f0xB1 THR 1283 HA -0.26 0.12 0.59 -0.75 4.39 4.08 1f0xB1 THR 1283 HB 0.15 0.16 -0.04 -0.04 4.32 4.54 1f0xB1 THR 1283 HG23 0.22 0.01 -0.22 -0.04 1.22 1.18 1f0xB1 ASN 1284 H 0.16 0.18 0.21 -0.55 8.53 8.54 1f0xB1 ASN 1284 HA 0.26 0.10 1.06 -0.75 4.76 5.42 1f0xB1 ASN 1284 HB2 0.14 0.02 0.12 -0.04 2.88 3.13 1f0xB1 ASN 1284 HB3 0.12 0.05 0.21 -0.04 2.79 3.13 1f0xB1 ASN 1284 HD21 0.08 0.61 0.18 -0.04 7.03 7.86 1f0xB1 ASN 1284 HD22 0.19 -0.06 0.04 -0.04 7.74 7.87 1f0xB1 GLN 1285 H 0.16 -0.01 0.02 -0.55 8.47 8.09 1f0xB1 GLN 1285 HA 0.07 0.33 0.91 -0.75 4.36 4.92 1f0xB1 GLN 1285 HB2 0.10 -0.09 0.21 -0.04 2.15 2.33 1f0xB1 GLN 1285 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 1f0xB1 GLN 1285 HG2 0.07 0.16 -0.07 -0.04 2.40 2.51 1f0xB1 GLN 1285 HG3 0.09 -0.12 -0.03 -0.04 2.39 2.29 1f0xB1 GLN 1285 HE21 0.03 0.07 0.04 -0.04 6.97 7.07 1f0xB1 GLN 1285 HE22 0.05 0.04 0.01 -0.04 7.69 7.75 1f0xB1 PRO 1286 HA -0.04 0.06 0.33 -0.51 4.44 4.28 1f0xB1 PRO 1286 HB2 -0.26 0.05 0.05 -0.04 2.28 2.08 1f0xB1 PRO 1286 HB3 -0.98 0.01 0.06 -0.04 2.02 1.06 1f0xB1 PRO 1286 HG2 -0.18 0.12 0.07 -0.04 2.03 2.00 1f0xB1 PRO 1286 HG3 -0.81 0.06 0.04 -0.04 2.03 1.28 1f0xB1 PRO 1286 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 1f0xB1 PRO 1286 HD3 -0.02 0.35 0.18 -0.04 3.65 4.12 1f0xB1 GLU 1287 H 0.05 0.15 -0.23 -0.55 8.60 8.02 1f0xB1 GLU 1287 HA 0.22 0.12 0.44 -0.75 4.29 4.32 1f0xB1 GLU 1287 HB2 0.09 -0.00 -0.04 -0.04 2.09 2.10 1f0xB1 GLU 1287 HB3 0.11 0.07 0.07 -0.04 1.99 2.20 1f0xB1 GLU 1287 HG2 0.05 0.07 0.03 -0.04 2.34 2.44 1f0xB1 GLU 1287 HG3 0.04 0.07 0.05 -0.04 2.34 2.46 1f0xB1 VAL 1288 H 0.15 0.44 -0.26 -0.55 8.24 8.02 1f0xB1 VAL 1288 HA 0.24 0.10 0.53 -0.75 4.13 4.25 1f0xB1 VAL 1288 HB 0.11 -0.06 0.09 -0.04 2.12 2.22 1f0xB1 VAL 1288 HG13 0.18 0.11 0.12 -0.04 0.97 1.33 1f0xB1 VAL 1288 HG23 0.27 0.00 -0.17 -0.04 0.95 1.02 1f0xB1 LEU 1289 H 0.23 0.27 -0.14 -0.55 8.37 8.19 1f0xB1 LEU 1289 HA -0.01 0.05 0.48 -0.75 4.35 4.11 1f0xB1 LEU 1289 HB2 0.07 0.12 0.05 -0.04 1.64 1.83 1f0xB1 LEU 1289 HB3 -1.01 -0.02 -0.06 -0.04 1.64 0.51 1f0xB1 LEU 1289 HG 0.16 -0.02 -0.10 -0.04 1.64 1.64 1f0xB1 LEU 1289 HD13 -0.10 -0.00 -0.22 -0.04 0.93 0.56 1f0xB1 LEU 1289 HD23 0.03 0.00 -0.23 -0.04 0.89 0.65 1f0xB1 THR 1290 H 0.44 0.36 -0.14 -0.55 8.28 8.39 1f0xB1 THR 1290 HA 0.39 0.05 0.23 -0.75 4.39 4.30 1f0xB1 THR 1290 HB 0.27 0.08 0.15 -0.04 4.32 4.78 1f0xB1 THR 1290 HG23 0.28 0.03 -0.01 -0.04 1.22 1.48 1f0xB1 GLU 1291 H 0.20 0.39 -0.27 -0.55 8.60 8.38 1f0xB1 GLU 1291 HA 0.08 0.06 0.44 -0.75 4.29 4.11 1f0xB1 GLU 1291 HB2 0.18 0.03 0.10 -0.04 2.09 2.36 1f0xB1 GLU 1291 HB3 0.28 0.05 0.11 -0.04 1.99 2.38 1f0xB1 GLU 1291 HG2 0.28 -0.01 -0.01 -0.04 2.34 2.56 1f0xB1 GLU 1291 HG3 0.17 -0.01 -0.14 -0.04 2.34 2.32 1f0xB1 ILE 1292 H 0.03 0.39 -0.22 -0.55 8.25 7.89 1f0xB1 ILE 1292 HA -0.25 -0.01 0.42 -0.75 4.18 3.59 1f0xB1 ILE 1292 HB -0.06 0.07 0.15 -0.04 1.89 2.00 1f0xB1 ILE 1292 HG12 -0.16 -0.05 -0.00 -0.04 1.49 1.23 1f0xB1 ILE 1292 HG13 -0.03 0.30 0.11 -0.04 1.21 1.55 1f0xB1 ILE 1292 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.62 1f0xB1 ILE 1292 HD13 0.18 -0.04 -0.10 -0.04 0.88 0.88 1f0xB1 ARG 1293 H 0.02 0.58 -0.13 -0.55 8.46 8.38 1f0xB1 ARG 1293 HA -0.16 -0.06 0.28 -0.75 4.34 3.65 1f0xB1 ARG 1293 HB2 0.19 -0.14 -0.03 -0.04 1.90 1.89 1f0xB1 ARG 1293 HB3 0.06 0.13 0.09 -0.04 1.80 2.04 1f0xB1 ARG 1293 HG2 -0.30 0.08 -0.33 -0.04 1.67 1.08 1f0xB1 ARG 1293 HG3 -0.25 -0.07 -0.03 -0.04 1.67 1.28 1f0xB1 ARG 1293 HD2 -0.62 -0.04 -0.12 -0.04 3.22 2.40 1f0xB1 ARG 1293 HD3 -0.95 -0.06 -0.07 -0.04 3.22 2.10 1f0xB1 ARG 1294 H -0.08 0.53 -0.05 -0.55 8.46 8.31 1f0xB1 ARG 1294 HA -0.17 0.09 0.40 -0.75 4.34 3.90 1f0xB1 ARG 1294 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1f0xB1 ARG 1294 HB3 -0.06 -0.06 -0.01 -0.04 1.80 1.63 1f0xB1 ARG 1294 HG2 -0.09 0.08 0.06 -0.04 1.67 1.67 1f0xB1 ARG 1294 HG3 -0.02 0.11 0.09 -0.04 1.67 1.80 1f0xB1 ARG 1294 HD2 0.06 -0.06 -0.05 -0.04 3.22 3.13 1f0xB1 ARG 1294 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.07 1f0xB1 HIS 1295 H -0.15 0.70 -0.14 -0.55 8.41 8.28 1f0xB1 HIS 1295 HA -0.24 0.01 0.43 -0.75 4.63 4.07 1f0xB1 HIS 1295 HB2 -0.25 0.00 0.11 -0.04 3.26 3.08 1f0xB1 HIS 1295 HB3 -0.87 0.06 0.16 -0.04 3.20 2.51 1f0xB1 HIS 1295 HD2 -1.83 -0.02 -0.20 -0.04 6.97 4.88 1f0xB1 HIS 1295 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1f0xB1 ILE 1296 H -0.59 0.63 -0.07 -0.55 8.25 7.67 1f0xB1 ILE 1296 HA -1.10 -0.14 0.43 -0.75 4.18 2.62 1f0xB1 ILE 1296 HB -0.52 0.18 0.18 -0.04 1.89 1.68 1f0xB1 ILE 1296 HG12 -2.58 -0.09 0.03 -0.04 1.49 -1.19 1f0xB1 ILE 1296 HG13 -1.21 0.06 0.08 -0.04 1.21 0.09 1f0xB1 ILE 1296 HG23 -0.48 -0.01 -0.12 -0.04 0.93 0.28 1f0xB1 ILE 1296 HD13 -0.49 -0.03 -0.05 -0.04 0.88 0.26 1f0xB1 LEU 1297 H -0.33 0.64 -0.04 -0.55 8.37 8.09 1f0xB1 LEU 1297 HA -0.20 -0.03 0.31 -0.75 4.35 3.68 1f0xB1 LEU 1297 HB2 -0.23 0.11 0.19 -0.04 1.64 1.67 1f0xB1 LEU 1297 HB3 -0.18 0.09 0.02 -0.04 1.64 1.52 1f0xB1 LEU 1297 HG -0.18 0.10 -0.04 -0.04 1.64 1.47 1f0xB1 LEU 1297 HD13 -0.18 -0.05 -0.08 -0.04 0.93 0.58 1f0xB1 LEU 1297 HD23 -0.25 0.03 -0.02 -0.04 0.89 0.62 1f0xB1 ALA 1298 H -0.27 0.48 -0.15 -0.55 8.40 7.92 1f0xB1 ALA 1298 HA -0.15 0.11 0.72 -0.75 4.34 4.27 1f0xB1 ALA 1298 HB3 -0.16 -0.03 0.12 -0.04 1.41 1.29 1f0xB1 ASN 1299 H -0.37 0.38 -0.11 -0.55 8.53 7.88 1f0xB1 ASN 1299 HA -0.16 0.19 1.09 -0.75 4.76 5.14 1f0xB1 ASN 1299 HB2 -0.92 0.11 0.06 -0.04 2.88 2.09 1f0xB1 ASN 1299 HB3 -0.24 -0.14 -0.03 -0.04 2.79 2.34 1f0xB1 ASN 1299 HD21 -0.16 -0.06 -0.05 -0.04 7.03 6.72 1f0xB1 ASN 1299 HD22 -1.06 0.03 0.06 -0.04 7.74 6.73 1f0xB1 PHE 1300 H -0.12 0.29 0.21 -0.55 8.34 8.18 1f0xB1 PHE 1300 HA -0.18 -0.07 0.42 -0.75 4.62 4.03 1f0xB1 PHE 1300 HB2 -0.22 0.25 0.12 -0.04 3.15 3.25 1f0xB1 PHE 1300 HB3 -0.14 -0.08 -0.07 -0.04 3.06 2.72 1f0xB1 PHE 1300 HD2 -0.26 0.09 -0.03 -0.04 7.28 7.05 1f0xB1 PHE 1300 HE2 -0.41 -0.04 -0.07 -0.04 7.38 6.81 1f0xB1 PHE 1300 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1f0xB1 GLU 1301 H -0.11 0.01 0.20 -0.55 8.60 8.15 1f0xB1 GLU 1301 HA -0.04 0.23 0.63 -0.75 4.29 4.36 1f0xB1 GLU 1301 HB2 -0.07 -0.11 0.09 -0.04 2.09 1.95 1f0xB1 GLU 1301 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.91 1f0xB1 GLU 1301 HG2 -0.05 0.08 0.04 -0.04 2.34 2.37 1f0xB1 GLU 1301 HG3 -0.07 0.04 0.06 -0.04 2.34 2.33 1f0xB1 ASN 1302 H -0.00 -0.00 -0.07 -0.55 8.53 7.91 1f0xB1 ASN 1302 HA 0.01 0.18 0.87 -0.75 4.76 5.07 1f0xB1 ASN 1302 HB2 0.02 -0.06 0.11 -0.04 2.88 2.91 1f0xB1 ASN 1302 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 1f0xB1 ASN 1302 HD21 -0.05 0.02 -0.14 -0.04 7.03 6.82 1f0xB1 ASN 1302 HD22 -0.10 -0.00 -0.07 -0.04 7.74 7.53 1f0xB1 LEU 1303 H 0.00 0.12 0.06 -0.55 8.37 8.00 1f0xB1 LEU 1303 HA -0.02 0.17 0.43 -0.75 4.35 4.17 1f0xB1 LEU 1303 HB2 -0.02 -0.10 0.01 -0.04 1.64 1.49 1f0xB1 LEU 1303 HB3 -0.03 0.08 -0.05 -0.04 1.64 1.60 1f0xB1 LEU 1303 HG -0.04 -0.01 -0.08 -0.04 1.64 1.47 1f0xB1 LEU 1303 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.79 1f0xB1 LEU 1303 HD23 -0.09 0.04 -0.12 -0.04 0.89 0.67 1f0xB1 PRO 1304 HA 0.05 -0.03 0.42 -0.51 4.44 4.37 1f0xB1 PRO 1304 HB2 0.01 -0.04 -0.17 -0.04 2.28 2.04 1f0xB1 PRO 1304 HB3 0.03 0.03 0.02 -0.04 2.02 2.07 1f0xB1 PRO 1304 HG2 -0.10 0.03 -0.01 -0.04 2.03 1.91 1f0xB1 PRO 1304 HG3 -0.09 0.04 0.01 -0.04 2.03 1.95 1f0xB1 PRO 1304 HD2 -0.06 0.12 0.07 -0.04 3.68 3.76 1f0xB1 PRO 1304 HD3 -0.09 0.21 0.16 -0.04 3.65 3.88 1f0xB1 VAL 1305 H 0.05 0.66 0.43 -0.55 8.24 8.83 1f0xB1 VAL 1305 HA -0.01 0.06 0.63 -0.75 4.13 4.06 1f0xB1 VAL 1305 HB 0.02 0.10 -0.00 -0.04 2.12 2.19 1f0xB1 VAL 1305 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.68 1f0xB1 VAL 1305 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 1f0xB1 ALA 1306 H 0.08 0.41 0.31 -0.55 8.40 8.67 1f0xB1 ALA 1306 HA 0.12 0.36 0.77 -0.75 4.34 4.83 1f0xB1 ALA 1306 HB3 0.25 -0.03 -0.03 -0.04 1.41 1.55 1f0xB1 GLY 1307 H 0.16 0.24 0.05 -0.55 8.43 8.33 1f0xB1 GLY 1307 HA2 0.08 0.29 0.78 -0.51 4.01 4.64 1f0xB1 GLY 1307 HA3 0.07 -0.02 0.39 -0.51 4.01 3.94 1f0xB1 GLU 1308 H -0.00 0.55 0.28 -0.55 8.60 8.88 1f0xB1 GLU 1308 HA 0.04 0.20 1.09 -0.75 4.29 4.87 1f0xB1 GLU 1308 HB2 -0.36 -0.03 0.19 -0.04 2.09 1.85 1f0xB1 GLU 1308 HB3 -0.21 0.11 0.06 -0.04 1.99 1.91 1f0xB1 GLU 1308 HG2 0.24 -0.09 0.00 -0.04 2.34 2.45 1f0xB1 GLU 1308 HG3 -0.07 0.01 0.00 -0.04 2.34 2.25 1f0xB1 TYR 1309 H 0.12 0.66 0.47 -0.55 8.29 9.00 1f0xB1 TYR 1309 HA -0.01 0.36 1.05 -0.75 4.56 5.21 1f0xB1 TYR 1309 HB2 0.20 -0.03 0.00 -0.04 3.06 3.19 1f0xB1 TYR 1309 HB3 0.18 -0.07 0.04 -0.04 2.98 3.09 1f0xB1 TYR 1309 HD2 0.22 -0.03 -0.23 -0.04 7.15 7.06 1f0xB1 TYR 1309 HE2 0.61 -0.07 -0.18 -0.04 6.85 7.18 1f0xB1 MET 1310 H -0.51 0.71 0.36 -0.55 8.47 8.48 1f0xB1 MET 1310 HA -0.16 0.11 0.95 -0.75 4.52 4.67 1f0xB1 MET 1310 HB2 -0.09 -0.04 -0.04 -0.04 2.15 1.94 1f0xB1 MET 1310 HB3 -0.01 0.06 -0.04 -0.04 2.03 1.99 1f0xB1 MET 1310 HG2 -0.09 -0.00 0.13 -0.04 2.63 2.62 1f0xB1 MET 1310 HG3 -0.16 -0.05 -0.08 -0.04 2.56 2.23 1f0xB1 MET 1310 HE3 -0.41 0.01 -0.26 -0.04 2.10 1.40 1f0xB1 HIS 1311 H 0.04 0.49 0.37 -0.55 8.41 8.76 1f0xB1 HIS 1311 HA -0.06 0.22 0.90 -0.75 4.63 4.94 1f0xB1 HIS 1311 HB2 0.57 0.02 0.19 -0.04 3.26 4.00 1f0xB1 HIS 1311 HB3 0.26 -0.14 0.30 -0.04 3.20 3.57 1f0xB1 HIS 1311 HD2 0.19 -0.00 0.08 -0.04 6.97 7.19 1f0xB1 HIS 1311 HE1 0.13 0.07 0.13 -0.04 7.75 8.03 1f0xB1 ARG 1312 H -1.13 0.38 0.37 -0.55 8.46 7.53 1f0xB1 ARG 1312 HA -0.26 0.11 0.40 -0.75 4.34 3.85 1f0xB1 ARG 1312 HB2 -0.39 0.16 0.27 -0.04 1.90 1.90 1f0xB1 ARG 1312 HB3 -0.42 -0.09 0.25 -0.04 1.80 1.49 1f0xB1 ARG 1312 HG2 -0.06 -0.07 -0.24 -0.04 1.67 1.26 1f0xB1 ARG 1312 HG3 -0.17 0.04 0.03 -0.04 1.67 1.53 1f0xB1 ARG 1312 HD2 -0.09 -0.07 0.02 -0.04 3.22 3.04 1f0xB1 ARG 1312 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1f0xB1 ASP 1313 H 0.36 0.12 0.02 -0.55 8.40 8.35 1f0xB1 ASP 1313 HA 0.06 0.12 0.36 -0.75 4.63 4.42 1f0xB1 ASP 1313 HB2 0.17 0.06 0.17 -0.04 2.71 3.06 1f0xB1 ASP 1313 HB3 0.09 0.02 0.05 -0.04 2.70 2.82 1f0xB1 ILE 1314 H 0.13 0.09 -0.12 -0.55 8.25 7.80 1f0xB1 ILE 1314 HA -0.10 0.08 0.44 -0.75 4.18 3.84 1f0xB1 ILE 1314 HB 0.05 -0.15 0.03 -0.04 1.89 1.78 1f0xB1 ILE 1314 HG12 -0.42 -0.04 -0.10 -0.04 1.49 0.90 1f0xB1 ILE 1314 HG13 -0.28 0.08 -0.07 -0.04 1.21 0.90 1f0xB1 ILE 1314 HG23 0.11 0.03 -0.02 -0.04 0.93 1.01 1f0xB1 ILE 1314 HD13 -0.18 0.02 -0.00 -0.04 0.88 0.68 1f0xB1 TYR 1315 H 0.11 0.35 -0.30 -0.55 8.29 7.90 1f0xB1 TYR 1315 HA -0.02 0.03 0.34 -0.75 4.56 4.16 1f0xB1 TYR 1315 HB2 -0.06 0.01 -0.04 -0.04 3.06 2.93 1f0xB1 TYR 1315 HB3 -0.04 0.15 0.15 -0.04 2.98 3.20 1f0xB1 TYR 1315 HD2 0.16 0.01 -0.43 -0.04 7.15 6.85 1f0xB1 TYR 1315 HE2 0.18 -0.04 -0.15 -0.04 6.85 6.79 1f0xB1 ASP 1316 H 0.17 0.52 -0.11 -0.55 8.40 8.43 1f0xB1 ASP 1316 HA 0.24 0.04 0.38 -0.75 4.63 4.55 1f0xB1 ASP 1316 HB2 0.04 0.07 0.13 -0.04 2.71 2.91 1f0xB1 ASP 1316 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 1f0xB1 ILE 1317 H -0.06 0.46 -0.07 -0.55 8.25 8.03 1f0xB1 ILE 1317 HA -0.07 0.09 0.41 -0.75 4.18 3.87 1f0xB1 ILE 1317 HB -0.22 -0.04 0.10 -0.04 1.89 1.69 1f0xB1 ILE 1317 HG12 -0.41 0.02 -0.01 -0.04 1.49 1.06 1f0xB1 ILE 1317 HG13 -0.41 0.06 0.01 -0.04 1.21 0.83 1f0xB1 ILE 1317 HG23 -0.17 -0.02 -0.26 -0.04 0.93 0.44 1f0xB1 ILE 1317 HD13 -1.12 -0.03 -0.08 -0.04 0.88 -0.40 1f0xB1 ALA 1318 H -0.09 0.43 -0.44 -0.55 8.40 7.76 1f0xB1 ALA 1318 HA -0.09 -0.02 0.45 -0.75 4.34 3.93 1f0xB1 ALA 1318 HB3 -0.41 -0.01 -0.02 -0.04 1.41 0.93 1f0xB1 GLU 1319 H 0.07 0.20 -0.68 -0.55 8.60 7.64 1f0xB1 GLU 1319 HA 0.07 0.07 0.47 -0.75 4.29 4.14 1f0xB1 GLU 1319 HB2 0.04 0.08 -0.04 -0.04 2.09 2.13 1f0xB1 GLU 1319 HB3 0.10 0.22 0.20 -0.04 1.99 2.47 1f0xB1 GLU 1319 HG2 0.05 -0.04 0.16 -0.04 2.34 2.47 1f0xB1 GLU 1319 HG3 -0.01 -0.02 1.43 -0.04 2.34 3.70 1f0xB1 LEU 1377 HA -0.02 -0.07 -0.05 -0.75 4.35 3.46 1f0xB1 LEU 1377 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.57 1f0xB1 LEU 1377 HB3 -0.05 0.04 0.04 -0.04 1.64 1.63 1f0xB1 LEU 1377 HG -0.01 -0.04 0.11 -0.04 1.64 1.66 1f0xB1 LEU 1377 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 1f0xB1 LEU 1377 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1f0xB1 PRO 1378 HA -0.05 -0.03 0.36 -0.51 4.44 4.21 1f0xB1 PRO 1378 HB2 -0.02 0.29 0.13 -0.04 2.28 2.63 1f0xB1 PRO 1378 HB3 -0.02 -0.14 0.07 -0.04 2.02 1.90 1f0xB1 PRO 1378 HG2 0.00 0.13 -0.14 -0.04 2.03 1.98 1f0xB1 PRO 1378 HG3 0.01 -0.09 -0.05 -0.04 2.03 1.86 1f0xB1 PRO 1378 HD2 -0.01 0.36 -1.52 -0.04 3.68 2.47 1f0xB1 PRO 1378 HD3 -0.01 0.01 0.17 -0.04 3.65 3.77 1f0xB1 PRO 1379 HA -0.03 0.14 0.42 -0.51 4.44 4.46 1f0xB1 PRO 1379 HB2 -0.08 -0.04 0.09 -0.04 2.28 2.21 1f0xB1 PRO 1379 HB3 -0.05 0.09 0.05 -0.04 2.02 2.07 1f0xB1 PRO 1379 HG2 -0.05 0.06 0.05 -0.04 2.03 2.06 1f0xB1 PRO 1379 HG3 -0.03 0.11 0.01 -0.04 2.03 2.08 1f0xB1 PRO 1379 HD2 -0.07 0.05 0.19 -0.04 3.68 3.81 1f0xB1 PRO 1379 HD3 -0.04 0.26 0.04 -0.04 3.65 3.87 1f0xB1 ARG 1380 H -0.20 0.13 -0.09 -0.55 8.46 7.76 1f0xB1 ARG 1380 HA -0.17 0.10 0.39 -0.75 4.34 3.90 1f0xB1 ARG 1380 HB2 -0.65 -0.07 0.05 -0.04 1.90 1.19 1f0xB1 ARG 1380 HB3 -1.64 0.06 -0.09 -0.04 1.80 0.08 1f0xB1 ARG 1380 HG2 -0.59 0.06 0.02 -0.04 1.67 1.12 1f0xB1 ARG 1380 HG3 -0.34 -0.01 0.04 -0.04 1.67 1.32 1f0xB1 ARG 1380 HD2 -0.38 -0.01 0.03 -0.04 3.22 2.81 1f0xB1 ARG 1380 HD3 -1.01 -0.04 -0.01 -0.04 3.22 2.13 1f0xB1 MET 1381 H -0.13 0.08 -0.46 -0.55 8.47 7.41 1f0xB1 MET 1381 HA -0.17 0.00 0.35 -0.75 4.52 3.94 1f0xB1 MET 1381 HB2 -0.01 0.21 0.14 -0.04 2.15 2.45 1f0xB1 MET 1381 HB3 0.16 0.09 -0.08 -0.04 2.03 2.16 1f0xB1 MET 1381 HG2 -0.27 -0.01 -0.03 -0.04 2.63 2.28 1f0xB1 MET 1381 HG3 -0.12 -0.15 -0.03 -0.04 2.56 2.21 1f0xB1 MET 1381 HE3 0.13 -0.06 -0.01 -0.04 2.10 2.12 1f0xB1 LYS 1382 H 0.02 0.36 -0.13 -0.55 8.42 8.11 1f0xB1 LYS 1382 HA 0.08 0.05 0.33 -0.75 4.32 4.03 1f0xB1 LYS 1382 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 1f0xB1 LYS 1382 HB3 0.02 -0.03 -0.00 -0.04 1.79 1.73 1f0xB1 LYS 1382 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1f0xB1 LYS 1382 HG3 0.04 0.12 0.02 -0.04 1.46 1.60 1f0xB1 LYS 1382 HD2 -0.00 -0.13 -0.07 -0.04 1.69 1.45 1f0xB1 LYS 1382 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1f0xB1 LYS 1382 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1f0xB1 LYS 1382 HE3 0.00 0.06 -0.07 -0.04 2.99 2.93 1f0xB1 ASN 1383 H 0.05 0.49 -0.17 -0.55 8.53 8.35 1f0xB1 ASN 1383 HA -0.01 0.02 0.37 -0.75 4.76 4.39 1f0xB1 ASN 1383 HB2 0.06 -0.01 0.10 -0.04 2.88 2.98 1f0xB1 ASN 1383 HB3 0.36 0.10 0.14 -0.04 2.79 3.35 1f0xB1 ASN 1383 HD21 -0.08 0.00 -0.04 -0.04 7.03 6.87 1f0xB1 ASN 1383 HD22 -0.05 0.00 0.03 -0.04 7.74 7.68 1f0xB1 TRP 1384 H 0.53 0.59 -0.06 -0.55 7.97 8.48 1f0xB1 TRP 1384 HA 0.03 -0.04 0.32 -0.75 4.62 4.18 1f0xB1 TRP 1384 HB2 -0.07 0.07 0.10 -0.04 3.23 3.29 1f0xB1 TRP 1384 HB3 -0.27 0.03 -0.13 -0.04 3.23 2.82 1f0xB1 TRP 1384 HD1 0.01 0.01 -0.31 -0.04 7.22 6.89 1f0xB1 TRP 1384 HE1 0.00 0.20 0.03 -0.04 10.20 10.39 1f0xB1 TRP 1384 HE3 -0.00 0.10 -0.01 -0.04 7.59 7.64 1f0xB1 TRP 1384 HZ2 0.09 -0.06 -0.46 -0.04 7.44 6.97 1f0xB1 TRP 1384 HZ3 -0.07 -0.03 -0.07 -0.04 7.13 6.92 1f0xB1 TRP 1384 HH2 0.06 0.03 -0.13 -0.04 7.19 7.11 1f0xB1 ARG 1385 H 0.14 0.65 -0.22 -0.55 8.46 8.48 1f0xB1 ARG 1385 HA 0.03 0.07 0.39 -0.75 4.34 4.07 1f0xB1 ARG 1385 HB2 -0.79 -0.03 0.04 -0.04 1.90 1.08 1f0xB1 ARG 1385 HB3 -0.16 0.11 0.13 -0.04 1.80 1.84 1f0xB1 ARG 1385 HG2 -0.45 -0.04 -0.01 -0.04 1.67 1.13 1f0xB1 ARG 1385 HG3 -0.64 -0.03 -0.09 -0.04 1.67 0.87 1f0xB1 ARG 1385 HD2 -0.07 -0.02 -0.11 -0.04 3.22 2.99 1f0xB1 ARG 1385 HD3 -0.12 0.11 -0.73 -0.04 3.22 2.44 1f0xB1 ASP 1386 H -0.06 0.51 -0.15 -0.55 8.40 8.16 1f0xB1 ASP 1386 HA -0.09 0.00 0.36 -0.75 4.63 4.15 1f0xB1 ASP 1386 HB2 -0.10 0.07 0.13 -0.04 2.71 2.76 1f0xB1 ASP 1386 HB3 -0.09 -0.09 0.01 -0.04 2.70 2.49 1f0xB1 LYS 1387 H -0.28 0.51 -0.17 -0.55 8.42 7.93 1f0xB1 LYS 1387 HA -0.40 0.07 0.63 -0.75 4.32 3.86 1f0xB1 LYS 1387 HB2 -1.07 0.03 0.06 -0.04 1.87 0.86 1f0xB1 LYS 1387 HB3 -1.70 -0.09 -0.08 -0.04 1.79 -0.12 1f0xB1 LYS 1387 HG2 -0.42 -0.03 -0.04 -0.04 1.46 0.93 1f0xB1 LYS 1387 HG3 -0.38 0.07 -0.06 -0.04 1.46 1.04 1f0xB1 LYS 1387 HD2 -0.99 -0.02 -0.12 -0.04 1.69 0.51 1f0xB1 LYS 1387 HD3 -0.54 -0.01 -0.07 -0.04 1.68 1.03 1f0xB1 LYS 1387 HE2 -0.23 -0.01 -0.06 -0.04 2.99 2.65 1f0xB1 LYS 1387 HE3 -0.25 -0.01 -0.10 -0.04 2.99 2.58 1f0xB1 TYR 1388 H -0.17 0.83 0.00 -0.55 8.29 8.40 1f0xB1 TYR 1388 HA -0.03 0.04 0.85 -0.75 4.56 4.67 1f0xB1 TYR 1388 HB2 0.12 0.10 -0.02 -0.04 3.06 3.21 1f0xB1 TYR 1388 HB3 0.11 -0.11 -0.09 -0.04 2.98 2.85 1f0xB1 TYR 1388 HD2 -0.52 -0.02 -0.15 -0.04 7.15 6.42 1f0xB1 TYR 1388 HE2 -0.94 0.02 -0.12 -0.04 6.85 5.77 1f0xB1 GLU 1389 H 0.12 0.09 0.17 -0.55 8.60 8.44 1f0xB1 GLU 1389 HA -0.23 0.16 0.55 -0.75 4.29 4.02 1f0xB1 GLU 1389 HB2 -0.08 0.06 0.17 -0.04 2.09 2.19 1f0xB1 GLU 1389 HB3 -0.20 0.01 0.22 -0.04 1.99 1.97 1f0xB1 GLU 1389 HG2 -0.68 -0.11 0.08 -0.04 2.34 1.59 1f0xB1 GLU 1389 HG3 -0.32 -0.01 0.17 -0.04 2.34 2.14 1f0xB1 HIS 1390 H 0.25 0.48 0.16 -0.55 8.41 8.76 1f0xB1 HIS 1390 HA 0.21 0.14 0.99 -0.75 4.63 5.21 1f0xB1 HIS 1390 HB2 0.27 -0.01 0.04 -0.04 3.26 3.52 1f0xB1 HIS 1390 HB3 0.55 0.00 -0.08 -0.04 3.20 3.63 1f0xB1 HIS 1390 HD2 0.09 -0.06 -0.30 -0.04 6.97 6.65 1f0xB1 HIS 1390 HE1 -1.72 0.02 -0.03 -0.04 7.75 5.97 1f0xB1 HIS 1391 H 0.06 0.61 0.34 -0.55 8.41 8.88 1f0xB1 HIS 1391 HA 0.15 0.38 1.22 -0.75 4.63 5.62 1f0xB1 HIS 1391 HB2 0.01 0.02 0.12 -0.04 3.26 3.38 1f0xB1 HIS 1391 HB3 -0.09 -0.05 -0.02 -0.04 3.20 3.00 1f0xB1 HIS 1391 HD2 0.24 -0.06 -0.84 -0.04 6.97 6.27 1f0xB1 HIS 1391 HE1 -0.07 -0.02 -0.24 -0.04 7.75 7.38 1f0xB1 LEU 1392 H -0.02 0.73 0.32 -0.55 8.37 8.85 1f0xB1 LEU 1392 HA -0.06 0.28 0.97 -0.75 4.35 4.78 1f0xB1 LEU 1392 HB2 -0.17 -0.01 -0.17 -0.04 1.64 1.25 1f0xB1 LEU 1392 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.61 1f0xB1 LEU 1392 HG -0.07 -0.04 -0.43 -0.04 1.64 1.06 1f0xB1 LEU 1392 HD13 -0.15 0.02 -0.28 -0.04 0.93 0.48 1f0xB1 LEU 1392 HD23 -0.17 0.00 -0.11 -0.04 0.89 0.57 1f0xB1 LEU 1393 H -0.19 0.78 0.28 -0.55 8.37 8.69 1f0xB1 LEU 1393 HA -0.32 0.15 0.82 -0.75 4.35 4.24 1f0xB1 LEU 1393 HB2 -0.49 -0.15 0.20 -0.04 1.64 1.17 1f0xB1 LEU 1393 HB3 -0.39 -0.01 -0.01 -0.04 1.64 1.19 1f0xB1 LEU 1393 HG -0.39 0.15 -0.00 -0.04 1.64 1.35 1f0xB1 LEU 1393 HD13 -0.62 -0.01 -0.16 -0.04 0.93 0.09 1f0xB1 LEU 1393 HD23 -0.78 -0.01 -0.21 -0.04 0.89 -0.15 1f0xB1 LEU 1394 H 0.03 0.74 0.32 -0.55 8.37 8.91 1f0xB1 LEU 1394 HA 0.10 0.23 1.11 -0.75 4.35 5.03 1f0xB1 LEU 1394 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.57 1f0xB1 LEU 1394 HB3 0.11 0.01 0.24 -0.04 1.64 1.96 1f0xB1 LEU 1394 HG 0.09 -0.03 -0.19 -0.04 1.64 1.47 1f0xB1 LEU 1394 HD13 -0.03 0.04 0.02 -0.04 0.93 0.92 1f0xB1 LEU 1394 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 1f0xB1 LYS 1395 H 0.21 0.57 0.26 -0.55 8.42 8.90 1f0xB1 LYS 1395 HA 0.19 0.31 1.05 -0.75 4.32 5.12 1f0xB1 LYS 1395 HB2 0.16 -0.01 -0.04 -0.04 1.87 1.95 1f0xB1 LYS 1395 HB3 0.11 -0.10 0.18 -0.04 1.79 1.94 1f0xB1 LYS 1395 HG2 0.01 -0.01 -0.34 -0.04 1.46 1.08 1f0xB1 LYS 1395 HG3 -0.01 0.01 -0.18 -0.04 1.46 1.24 1f0xB1 LYS 1395 HD2 -0.17 -0.03 -0.13 -0.04 1.69 1.32 1f0xB1 LYS 1395 HD3 -0.12 0.02 -0.14 -0.04 1.68 1.39 1f0xB1 LYS 1395 HE2 -0.28 -0.00 -0.16 -0.04 2.99 2.51 1f0xB1 LYS 1395 HE3 -0.82 -0.01 -0.12 -0.04 2.99 1.99 1f0xB1 MET 1396 H 0.23 0.62 0.36 -0.55 8.47 9.13 1f0xB1 MET 1396 HA 0.10 0.09 0.85 -0.75 4.52 4.81 1f0xB1 MET 1396 HB2 0.30 -0.02 -0.13 -0.04 2.15 2.26 1f0xB1 MET 1396 HB3 0.14 -0.09 -0.26 -0.04 2.03 1.77 1f0xB1 MET 1396 HG2 0.27 0.04 -0.15 -0.04 2.63 2.75 1f0xB1 MET 1396 HG3 0.09 0.08 -0.11 -0.04 2.56 2.58 1f0xB1 MET 1396 HE3 0.17 0.05 -0.16 -0.04 2.10 2.12 1f0xB1 ALA 1397 H 0.07 0.29 0.11 -0.55 8.40 8.32 1f0xB1 ALA 1397 HA 0.04 0.24 0.45 -0.75 4.34 4.32 1f0xB1 ALA 1397 HB3 0.02 0.02 -0.18 -0.04 1.41 1.22 1f0xB1 GLY 1398 H 0.03 0.01 0.02 -0.55 8.43 7.95 1f0xB1 GLY 1398 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 1f0xB1 GLY 1398 HA3 0.02 0.07 0.45 -0.51 4.01 4.04 1f0xB1 ASP 1399 H 0.01 0.20 0.23 -0.55 8.40 8.30 1f0xB1 ASP 1399 HA 0.01 0.08 0.51 -0.75 4.63 4.48 1f0xB1 ASP 1399 HB2 -0.01 0.06 0.12 -0.04 2.71 2.83 1f0xB1 ASP 1399 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 1f0xB1 GLY 1400 H 0.02 0.43 -0.11 -0.55 8.43 8.22 1f0xB1 GLY 1400 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 1f0xB1 GLY 1400 HA3 0.05 0.12 0.26 -0.51 4.01 3.93 1f0xB1 VAL 1401 H 0.08 0.41 -0.68 -0.55 8.24 7.50 1f0xB1 VAL 1401 HA 0.31 0.03 0.30 -0.75 4.13 4.02 1f0xB1 VAL 1401 HB 0.11 0.13 0.04 -0.04 2.12 2.35 1f0xB1 VAL 1401 HG13 0.21 -0.01 -0.17 -0.04 0.97 0.96 1f0xB1 VAL 1401 HG23 0.13 0.01 -0.20 -0.04 0.95 0.85 1f0xB1 GLY 1402 H 0.06 0.24 -0.17 -0.55 8.43 8.02 1f0xB1 GLY 1402 HA2 0.10 0.06 0.40 -0.51 4.01 4.06 1f0xB1 GLY 1402 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 1f0xB1 GLU 1403 H -0.06 0.46 -0.12 -0.55 8.60 8.32 1f0xB1 GLU 1403 HA -0.17 0.05 0.38 -0.75 4.29 3.79 1f0xB1 GLU 1403 HB2 -0.23 0.01 0.11 -0.04 2.09 1.93 1f0xB1 GLU 1403 HB3 -0.34 0.08 0.15 -0.04 1.99 1.83 1f0xB1 GLU 1403 HG2 -1.66 0.04 -0.09 -0.04 2.34 0.59 1f0xB1 GLU 1403 HG3 -0.51 0.02 0.08 -0.04 2.34 1.88 1f0xB1 ALA 1404 H -0.07 0.49 -0.31 -0.55 8.40 7.97 1f0xB1 ALA 1404 HA 0.31 0.07 0.44 -0.75 4.34 4.41 1f0xB1 ALA 1404 HB3 -0.20 0.02 0.06 -0.04 1.41 1.25 1f0xB1 LYS 1405 H -0.05 0.47 -0.11 -0.55 8.42 8.17 1f0xB1 LYS 1405 HA 0.01 -0.00 0.31 -0.75 4.32 3.89 1f0xB1 LYS 1405 HB2 0.41 0.06 0.12 -0.04 1.87 2.41 1f0xB1 LYS 1405 HB3 0.16 0.05 0.17 -0.04 1.79 2.13 1f0xB1 LYS 1405 HG2 0.21 0.01 -0.19 -0.04 1.46 1.45 1f0xB1 LYS 1405 HG3 0.40 -0.04 -0.00 -0.04 1.46 1.78 1f0xB1 LYS 1405 HD2 0.34 -0.02 -0.02 -0.04 1.69 1.94 1f0xB1 LYS 1405 HD3 0.19 -0.01 -0.03 -0.04 1.68 1.80 1f0xB1 LYS 1405 HE2 0.24 -0.01 -0.02 -0.04 2.99 3.15 1f0xB1 LYS 1405 HE3 0.15 -0.01 -0.02 -0.04 2.99 3.06 1f0xB1 SER 1406 H 0.05 0.54 -0.15 -0.55 8.46 8.36 1f0xB1 SER 1406 HA 0.09 0.04 0.41 -0.75 4.49 4.27 1f0xB1 SER 1406 HB2 0.05 -0.04 0.08 -0.04 3.95 4.00 1f0xB1 SER 1406 HB3 0.03 0.14 0.12 -0.04 3.93 4.18 1f0xB1 TRP 1407 H 0.19 0.42 -0.19 -0.55 7.97 7.84 1f0xB1 TRP 1407 HA 0.00 0.04 0.51 -0.75 4.62 4.41 1f0xB1 TRP 1407 HB2 0.04 0.06 0.13 -0.04 3.23 3.42 1f0xB1 TRP 1407 HB3 0.20 0.04 0.14 -0.04 3.23 3.57 1f0xB1 TRP 1407 HD1 -0.01 0.00 0.01 -0.04 7.22 7.18 1f0xB1 TRP 1407 HE1 -0.66 0.02 -0.03 -0.04 10.20 9.49 1f0xB1 TRP 1407 HE3 -0.12 0.04 -0.16 -0.04 7.59 7.31 1f0xB1 TRP 1407 HZ2 -0.69 0.02 -0.06 -0.04 7.44 6.67 1f0xB1 TRP 1407 HZ3 -0.56 -0.03 -0.05 -0.04 7.13 6.45 1f0xB1 TRP 1407 HH2 -1.45 -0.01 -0.13 -0.04 7.19 5.56 1f0xB1 LEU 1408 H 0.05 0.86 -0.05 -0.55 8.37 8.68 1f0xB1 LEU 1408 HA -0.39 -0.02 0.37 -0.75 4.35 3.55 1f0xB1 LEU 1408 HB2 -0.66 0.08 0.05 -0.04 1.64 1.08 1f0xB1 LEU 1408 HB3 -0.90 -0.06 -0.07 -0.04 1.64 0.57 1f0xB1 LEU 1408 HG -0.01 0.09 0.04 -0.04 1.64 1.71 1f0xB1 LEU 1408 HD13 -0.73 -0.03 -0.14 -0.04 0.93 -0.00 1f0xB1 LEU 1408 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.85 1f0xB1 VAL 1409 H 0.08 0.53 -0.21 -0.55 8.24 8.09 1f0xB1 VAL 1409 HA 0.41 0.01 0.35 -0.75 4.13 4.14 1f0xB1 VAL 1409 HB 0.12 0.10 0.16 -0.04 2.12 2.46 1f0xB1 VAL 1409 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 1f0xB1 VAL 1409 HG23 0.31 0.02 0.04 -0.04 0.95 1.28 1f0xB1 ASP 1410 H -0.10 0.44 -0.18 -0.55 8.40 8.01 1f0xB1 ASP 1410 HA -0.06 0.04 0.41 -0.75 4.63 4.27 1f0xB1 ASP 1410 HB2 -0.30 0.08 0.14 -0.04 2.71 2.59 1f0xB1 ASP 1410 HB3 -0.13 -0.05 0.00 -0.04 2.70 2.48 1f0xB1 TYR 1411 H -0.59 0.66 -0.03 -0.55 8.29 7.78 1f0xB1 TYR 1411 HA -0.55 -0.01 0.40 -0.75 4.56 3.65 1f0xB1 TYR 1411 HB2 -2.23 0.04 0.10 -0.04 3.06 0.93 1f0xB1 TYR 1411 HB3 -1.26 0.04 0.16 -0.04 2.98 1.88 1f0xB1 TYR 1411 HD2 -0.95 0.03 -0.04 -0.04 7.15 6.14 1f0xB1 TYR 1411 HE2 -0.27 -0.01 -0.06 -0.04 6.85 6.47 1f0xB1 PHE 1412 H -0.06 0.71 -0.16 -0.55 8.34 8.28 1f0xB1 PHE 1412 HA -0.24 0.05 0.47 -0.75 4.62 4.15 1f0xB1 PHE 1412 HB2 0.18 0.12 0.07 -0.04 3.15 3.47 1f0xB1 PHE 1412 HB3 0.08 0.09 0.11 -0.04 3.06 3.30 1f0xB1 PHE 1412 HD2 0.02 0.25 -0.19 -0.04 7.28 7.32 1f0xB1 PHE 1412 HE2 0.03 -0.13 -0.17 -0.04 7.38 7.06 1f0xB1 PHE 1412 HZ 0.14 -0.06 -0.18 -0.04 7.32 7.18 1f0xB1 LYS 1413 H -0.07 0.42 -0.60 -0.55 8.42 7.63 1f0xB1 LYS 1413 HA 0.03 0.11 0.76 -0.75 4.32 4.46 1f0xB1 LYS 1413 HB2 0.00 -0.10 0.16 -0.04 1.87 1.90 1f0xB1 LYS 1413 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 1f0xB1 LYS 1413 HG2 -0.07 0.44 0.17 -0.04 1.46 1.96 1f0xB1 LYS 1413 HG3 -0.04 -0.06 -0.12 -0.04 1.46 1.19 1f0xB1 LYS 1413 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.58 1f0xB1 LYS 1413 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1f0xB1 LYS 1413 HE2 -0.02 0.04 0.04 -0.04 2.99 3.01 1f0xB1 LYS 1413 HE3 -0.00 -0.09 -0.00 -0.04 2.99 2.85 1f0xB1 GLN 1414 H -0.17 0.32 -0.14 -0.55 8.47 7.93 1f0xB1 GLN 1414 HA -0.07 0.16 0.91 -0.75 4.36 4.60 1f0xB1 GLN 1414 HB2 -0.11 -0.03 -0.03 -0.04 2.15 1.93 1f0xB1 GLN 1414 HB3 -0.24 0.03 0.18 -0.04 2.02 1.95 1f0xB1 GLN 1414 HG2 -0.09 -0.06 -0.04 -0.04 2.40 2.16 1f0xB1 GLN 1414 HG3 -0.09 -0.03 -0.07 -0.04 2.39 2.16 1f0xB1 GLN 1414 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1f0xB1 GLN 1414 HE22 -0.04 0.02 0.06 -0.04 7.69 7.69 1f0xB1 ALA 1415 H -0.52 0.57 0.27 -0.55 8.40 8.18 1f0xB1 ALA 1415 HA -0.21 -0.02 0.44 -0.75 4.34 3.79 1f0xB1 ALA 1415 HB3 -0.94 -0.03 0.01 -0.04 1.41 0.41 1f0xB1 GLU 1416 H -0.01 -0.02 0.18 -0.55 8.60 8.20 1f0xB1 GLU 1416 HA 0.04 0.19 0.29 -0.75 4.29 4.05 1f0xB1 GLU 1416 HB2 0.04 0.02 0.19 -0.04 2.09 2.30 1f0xB1 GLU 1416 HB3 0.07 -0.24 0.22 -0.04 1.99 2.01 1f0xB1 GLU 1416 HG2 0.07 0.14 -0.08 -0.04 2.34 2.43 1f0xB1 GLU 1416 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 1f0xB1 GLY 1417 H 0.14 -0.15 0.04 -0.55 8.43 7.90 1f0xB1 GLY 1417 HA2 -0.25 0.02 0.41 -0.51 4.01 3.68 1f0xB1 GLY 1417 HA3 -0.41 0.15 0.62 -0.51 4.01 3.86 1f0xB1 ASP 1418 H -0.81 0.50 0.38 -0.55 8.40 7.92 1f0xB1 ASP 1418 HA -0.52 0.15 0.59 -0.75 4.63 4.09 1f0xB1 ASP 1418 HB2 -0.09 0.17 -0.35 -0.04 2.71 2.39 1f0xB1 ASP 1418 HB3 -0.09 -0.09 -0.09 -0.04 2.70 2.39 1f0xB1 PHE 1419 H 0.10 0.30 0.22 -0.55 8.34 8.41 1f0xB1 PHE 1419 HA 0.29 0.32 0.94 -0.75 4.62 5.41 1f0xB1 PHE 1419 HB2 0.08 -0.01 -0.15 -0.04 3.15 3.03 1f0xB1 PHE 1419 HB3 -0.02 -0.02 -0.29 -0.04 3.06 2.68 1f0xB1 PHE 1419 HD2 0.18 0.01 -0.24 -0.04 7.28 7.18 1f0xB1 PHE 1419 HE2 0.33 0.03 -0.25 -0.04 7.38 7.44 1f0xB1 PHE 1419 HZ 0.19 0.05 -0.07 -0.04 7.32 7.44 1f0xB1 PHE 1420 H -0.40 0.49 0.32 -0.55 8.34 8.19 1f0xB1 PHE 1420 HA -0.35 0.18 0.80 -0.75 4.62 4.50 1f0xB1 PHE 1420 HB2 -0.32 0.02 0.09 -0.04 3.15 2.90 1f0xB1 PHE 1420 HB3 -0.58 0.08 -0.07 -0.04 3.06 2.44 1f0xB1 PHE 1420 HD2 -1.78 0.10 -0.34 -0.04 7.28 5.22 1f0xB1 PHE 1420 HE2 -0.92 -0.01 -0.16 -0.04 7.38 6.25 1f0xB1 PHE 1420 HZ -0.82 -0.01 -0.20 -0.04 7.32 6.24 1f0xB1 VAL 1421 H 0.06 0.18 0.14 -0.55 8.24 8.07 1f0xB1 VAL 1421 HA -0.13 0.11 0.77 -0.75 4.13 4.12 1f0xB1 VAL 1421 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1f0xB1 VAL 1421 HG13 -0.19 0.03 -0.11 -0.04 0.97 0.66 1f0xB1 VAL 1421 HG23 0.22 0.01 0.00 -0.04 0.95 1.13 1f0xB1 CYS 1422 H -0.16 0.78 0.38 -0.55 8.50 8.95 1f0xB1 CYS 1422 HA 0.18 -0.01 0.38 -0.75 4.58 4.38 1f0xB1 CYS 1422 HB2 -0.03 0.09 0.25 -0.04 2.97 3.24 1f0xB1 CYS 1422 HB3 0.06 -0.07 -0.04 -0.04 2.97 2.88 1f0xB1 THR 1423 H 0.06 0.05 0.23 -0.55 8.28 8.06 1f0xB1 THR 1423 HA -0.00 0.26 0.71 -0.75 4.39 4.60 1f0xB1 THR 1423 HB -0.01 0.11 0.18 -0.04 4.32 4.55 1f0xB1 THR 1423 HG23 0.00 -0.05 0.05 -0.04 1.22 1.18 1f0xB1 PRO 1424 HA 0.02 0.08 0.40 -0.51 4.44 4.43 1f0xB1 PRO 1424 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1f0xB1 PRO 1424 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 1f0xB1 PRO 1424 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 1f0xB1 PRO 1424 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 1f0xB1 PRO 1424 HD2 -0.00 0.10 0.29 -0.04 3.68 4.03 1f0xB1 PRO 1424 HD3 -0.00 0.23 0.16 -0.04 3.65 4.00 1f0xB1 GLU 1425 H 0.02 0.10 -0.26 -0.55 8.60 7.92 1f0xB1 GLU 1425 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1f0xB1 GLU 1425 HB2 0.01 -0.06 0.04 -0.04 2.09 2.04 1f0xB1 GLU 1425 HB3 0.02 0.09 0.02 -0.04 1.99 2.08 1f0xB1 GLU 1425 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 1f0xB1 GLU 1425 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1f0xB1 GLU 1426 H 0.04 0.05 -0.10 -0.55 8.60 8.03 1f0xB1 GLU 1426 HA 0.06 0.11 0.45 -0.75 4.29 4.16 1f0xB1 GLU 1426 HB2 0.09 -0.08 0.23 -0.04 2.09 2.29 1f0xB1 GLU 1426 HB3 0.17 0.05 -0.00 -0.04 1.99 2.16 1f0xB1 GLU 1426 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1f0xB1 GLU 1426 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 1f0xB1 GLY 1427 H 0.08 0.62 -0.17 -0.55 8.43 8.42 1f0xB1 GLY 1427 HA2 0.19 0.01 0.31 -0.51 4.01 4.01 1f0xB1 GLY 1427 HA3 0.12 0.05 0.23 -0.51 4.01 3.90 1f0xB1 SER 1428 H 0.09 0.52 -0.15 -0.55 8.46 8.38 1f0xB1 SER 1428 HA 0.15 0.01 0.40 -0.75 4.49 4.30 1f0xB1 SER 1428 HB2 0.07 -0.03 0.08 -0.04 3.95 4.02 1f0xB1 SER 1428 HB3 0.06 0.20 0.18 -0.04 3.93 4.33 1f0xB1 LYS 1429 H 0.10 0.62 -0.10 -0.55 8.42 8.49 1f0xB1 LYS 1429 HA 0.10 0.05 0.47 -0.75 4.32 4.19 1f0xB1 LYS 1429 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 1f0xB1 LYS 1429 HB3 0.04 0.03 0.02 -0.04 1.79 1.84 1f0xB1 LYS 1429 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.44 1f0xB1 LYS 1429 HG3 0.05 0.06 0.08 -0.04 1.46 1.62 1f0xB1 LYS 1429 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 1f0xB1 LYS 1429 HD3 0.02 0.08 -0.10 -0.04 1.68 1.64 1f0xB1 LYS 1429 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1f0xB1 LYS 1429 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1f0xB1 ALA 1430 H 0.17 0.50 -0.32 -0.55 8.40 8.20 1f0xB1 ALA 1430 HA 0.17 0.06 0.38 -0.75 4.34 4.20 1f0xB1 ALA 1430 HB3 0.20 -0.00 0.05 -0.04 1.41 1.62 1f0xB1 PHE 1431 H 0.34 0.49 -0.12 -0.55 8.34 8.50 1f0xB1 PHE 1431 HA -0.11 -0.02 0.45 -0.75 4.62 4.19 1f0xB1 PHE 1431 HB2 0.10 0.14 0.16 -0.04 3.15 3.51 1f0xB1 PHE 1431 HB3 0.21 -0.05 -0.04 -0.04 3.06 3.15 1f0xB1 PHE 1431 HD2 0.18 0.16 0.01 -0.04 7.28 7.58 1f0xB1 PHE 1431 HE2 0.08 -0.05 -0.09 -0.04 7.38 7.27 1f0xB1 PHE 1431 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.17 1f0xB1 LEU 1432 H 0.21 0.57 -0.09 -0.55 8.37 8.51 1f0xB1 LEU 1432 HA 0.23 -0.07 0.37 -0.75 4.35 4.12 1f0xB1 LEU 1432 HB2 0.12 0.06 0.15 -0.04 1.64 1.93 1f0xB1 LEU 1432 HB3 0.11 0.01 -0.03 -0.04 1.64 1.68 1f0xB1 LEU 1432 HG 0.16 0.10 0.06 -0.04 1.64 1.92 1f0xB1 LEU 1432 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.88 1f0xB1 LEU 1432 HD23 0.14 -0.03 0.00 -0.04 0.89 0.96 1f0xB1 HIS 1433 H 0.12 0.49 -0.34 -0.55 8.41 8.14 1f0xB1 HIS 1433 HA -0.08 0.05 0.42 -0.75 4.63 4.26 1f0xB1 HIS 1433 HB2 -0.08 0.05 0.09 -0.04 3.26 3.29 1f0xB1 HIS 1433 HB3 -0.11 -0.01 0.11 -0.04 3.20 3.14 1f0xB1 HIS 1433 HD2 -0.39 -0.08 -0.13 -0.04 6.97 6.33 1f0xB1 HIS 1433 HE1 -0.33 0.04 -0.46 -0.04 7.75 6.96 1f0xB1 ARG 1434 H -0.18 0.53 -0.07 -0.55 8.46 8.18 1f0xB1 ARG 1434 HA -0.35 -0.06 0.29 -0.75 4.34 3.47 1f0xB1 ARG 1434 HB2 -0.43 -0.03 0.06 -0.04 1.90 1.45 1f0xB1 ARG 1434 HB3 -0.68 0.11 0.21 -0.04 1.80 1.40 1f0xB1 ARG 1434 HG2 -0.63 -0.10 -0.03 -0.04 1.67 0.86 1f0xB1 ARG 1434 HG3 -1.13 -0.05 -0.30 -0.04 1.67 0.16 1f0xB1 ARG 1434 HD2 -0.21 -0.03 0.07 -0.04 3.22 3.01 1f0xB1 ARG 1434 HD3 -0.19 0.07 -0.07 -0.04 3.22 2.99 1f0xB1 PHE 1435 H -0.37 0.65 -0.07 -0.55 8.34 8.00 1f0xB1 PHE 1435 HA -0.01 -0.18 0.69 -0.75 4.62 4.36 1f0xB1 PHE 1435 HB2 0.06 0.15 0.13 -0.04 3.15 3.44 1f0xB1 PHE 1435 HB3 0.04 -0.05 0.15 -0.04 3.06 3.16 1f0xB1 PHE 1435 HD2 0.15 0.01 -0.03 -0.04 7.28 7.36 1f0xB1 PHE 1435 HE2 0.36 -0.02 -0.08 -0.04 7.38 7.60 1f0xB1 PHE 1435 HZ 0.30 -0.03 -0.08 -0.04 7.32 7.47 1f0xB1 ALA 1436 H 0.05 -0.12 0.12 -0.55 8.40 7.90 1f0xB1 ALA 1436 HA 0.02 -0.07 0.34 -0.75 4.34 3.87 1f0xB1 ALA 1436 HB3 -0.07 0.15 0.24 -0.04 1.41 1.70 1f0xB1 ALA 1437 H -0.22 0.44 -0.15 -0.55 8.40 7.92 1f0xB1 ALA 1437 HA -0.37 0.15 0.33 -0.75 4.34 3.70 1f0xB1 ALA 1437 HB3 -0.98 0.01 0.13 -0.04 1.41 0.53 1f0xB1 ALA 1438 H -0.11 0.04 -0.03 -0.55 8.40 7.75 1f0xB1 ALA 1438 HA 0.09 0.08 0.33 -0.75 4.34 4.09 1f0xB1 ALA 1438 HB3 0.10 0.00 0.04 -0.04 1.41 1.51 1f0xB1 GLY 1439 H 0.04 -0.03 -0.27 -0.55 8.43 7.63 1f0xB1 GLY 1439 HA2 0.19 0.06 0.40 -0.51 4.01 4.15 1f0xB1 GLY 1439 HA3 0.12 0.06 0.28 -0.51 4.01 3.96 1f0xB1 ALA 1440 H -0.03 1.08 -0.01 -0.55 8.40 8.90 1f0xB1 ALA 1440 HA 0.02 0.00 0.44 -0.75 4.34 4.05 1f0xB1 ALA 1440 HB3 -0.07 0.08 -0.01 -0.04 1.41 1.36 1f0xB1 ALA 1441 H -0.02 0.54 -0.15 -0.55 8.40 8.23 1f0xB1 ALA 1441 HA -0.00 0.03 0.37 -0.75 4.34 3.99 1f0xB1 ALA 1441 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 1f0xB1 ILE 1442 H 0.08 0.43 -0.23 -0.55 8.25 7.97 1f0xB1 ILE 1442 HA 0.08 -0.02 0.42 -0.75 4.18 3.91 1f0xB1 ILE 1442 HB 0.09 0.13 0.22 -0.04 1.89 2.28 1f0xB1 ILE 1442 HG12 0.10 -0.03 0.07 -0.04 1.49 1.58 1f0xB1 ILE 1442 HG13 0.12 0.08 0.08 -0.04 1.21 1.45 1f0xB1 ILE 1442 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.86 1f0xB1 ILE 1442 HD13 0.23 -0.00 -0.08 -0.04 0.88 0.99 1f0xB1 ARG 1443 H 0.07 0.63 -0.02 -0.55 8.46 8.58 1f0xB1 ARG 1443 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 1f0xB1 ARG 1443 HB2 0.05 0.11 0.15 -0.04 1.90 2.17 1f0xB1 ARG 1443 HB3 0.07 0.09 0.06 -0.04 1.80 1.98 1f0xB1 ARG 1443 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.64 1f0xB1 ARG 1443 HG3 0.02 -0.04 0.07 -0.04 1.67 1.67 1f0xB1 ARG 1443 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1f0xB1 ARG 1443 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 1f0xB1 TYR 1444 H 0.18 0.62 -0.22 -0.55 8.29 8.32 1f0xB1 TYR 1444 HA 0.08 -0.01 0.35 -0.75 4.56 4.24 1f0xB1 TYR 1444 HB2 -0.03 0.12 0.12 -0.04 3.06 3.23 1f0xB1 TYR 1444 HB3 -0.02 0.13 0.17 -0.04 2.98 3.23 1f0xB1 TYR 1444 HD2 -0.04 0.04 -0.09 -0.04 7.15 7.02 1f0xB1 TYR 1444 HE2 -0.10 -0.02 -0.07 -0.04 6.85 6.61 1f0xB1 GLN 1445 H 0.20 0.56 -0.11 -0.55 8.47 8.56 1f0xB1 GLN 1445 HA 0.03 -0.01 0.33 -0.75 4.36 3.96 1f0xB1 GLN 1445 HB2 0.15 -0.02 0.11 -0.04 2.15 2.35 1f0xB1 GLN 1445 HB3 0.08 0.08 0.12 -0.04 2.02 2.26 1f0xB1 GLN 1445 HG2 0.08 0.05 0.01 -0.04 2.40 2.49 1f0xB1 GLN 1445 HG3 0.09 -0.16 0.04 -0.04 2.39 2.31 1f0xB1 GLN 1445 HE21 0.03 -0.11 -0.09 -0.04 6.97 6.76 1f0xB1 GLN 1445 HE22 0.05 0.51 -0.21 -0.04 7.69 7.99 1f0xB1 ALA 1446 H 0.04 0.49 -0.19 -0.55 8.40 8.20 1f0xB1 ALA 1446 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 1f0xB1 ALA 1446 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 1f0xB1 VAL 1447 H 0.01 0.57 -0.10 -0.55 8.24 8.17 1f0xB1 VAL 1447 HA -0.07 -0.02 0.45 -0.75 4.13 3.73 1f0xB1 VAL 1447 HB 0.06 0.20 0.18 -0.04 2.12 2.52 1f0xB1 VAL 1447 HG13 -0.33 -0.03 -0.08 -0.04 0.97 0.48 1f0xB1 VAL 1447 HG23 0.00 0.04 0.05 -0.04 0.95 1.01 1f0xB1 HIS 1448 H 0.08 0.51 -0.19 -0.55 8.41 8.26 1f0xB1 HIS 1448 HA -0.10 0.09 0.74 -0.75 4.63 4.62 1f0xB1 HIS 1448 HB2 -0.27 0.07 0.07 -0.04 3.26 3.10 1f0xB1 HIS 1448 HB3 -0.12 -0.10 0.14 -0.04 3.20 3.08 1f0xB1 HIS 1448 HD2 -0.07 -0.04 -0.03 -0.04 6.97 6.79 1f0xB1 HIS 1448 HE1 -0.22 0.00 -0.02 -0.04 7.75 7.47 1f0xB1 SER 1449 H -0.02 0.37 -0.68 -0.55 8.46 7.58 1f0xB1 SER 1449 HA 0.02 0.19 0.45 -0.75 4.49 4.40 1f0xB1 SER 1449 HB2 -0.01 0.19 0.26 -0.04 3.95 4.35 1f0xB1 SER 1449 HB3 -0.02 -0.10 0.17 -0.04 3.93 3.94 1f0xB1 ASP 1450 H -0.01 0.13 -0.06 -0.55 8.40 7.91 1f0xB1 ASP 1450 HA 0.01 0.10 0.48 -0.75 4.63 4.46 1f0xB1 ASP 1450 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 1f0xB1 ASP 1450 HB3 -0.01 0.01 0.00 -0.04 2.70 2.66 1f0xB1 GLU 1451 H 0.03 0.39 -0.63 -0.55 8.60 7.83 1f0xB1 GLU 1451 HA 0.03 0.07 0.76 -0.75 4.29 4.39 1f0xB1 GLU 1451 HB2 0.04 -0.10 0.03 -0.04 2.09 2.02 1f0xB1 GLU 1451 HB3 0.09 0.08 0.01 -0.04 1.99 2.13 1f0xB1 GLU 1451 HG2 0.06 -0.03 0.05 -0.04 2.34 2.38 1f0xB1 GLU 1451 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1f0xB1 VAL 1452 H 0.04 0.54 0.17 -0.55 8.24 8.44 1f0xB1 VAL 1452 HA 0.05 -0.05 0.95 -0.75 4.13 4.33 1f0xB1 VAL 1452 HB 0.08 0.00 0.09 -0.04 2.12 2.26 1f0xB1 VAL 1452 HG13 0.08 -0.05 -0.21 -0.04 0.97 0.75 1f0xB1 VAL 1452 HG23 0.07 0.11 -0.06 -0.04 0.95 1.03 1f0xB1 GLU 1453 H 0.05 0.48 0.09 -0.55 8.60 8.67 1f0xB1 GLU 1453 HA 0.04 0.10 0.52 -0.75 4.29 4.19 1f0xB1 GLU 1453 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1f0xB1 GLU 1453 HB3 0.04 -0.17 0.22 -0.04 1.99 2.04 1f0xB1 GLU 1453 HG2 0.03 0.10 -0.20 -0.04 2.34 2.24 1f0xB1 GLU 1453 HG3 0.03 0.01 0.04 -0.04 2.34 2.37 1f0xB1 ASP 1454 H 0.04 0.00 0.16 -0.55 8.40 8.05 1f0xB1 ASP 1454 HA 0.05 0.12 0.53 -0.75 4.63 4.58 1f0xB1 ASP 1454 HB2 0.04 -0.08 0.11 -0.04 2.71 2.74 1f0xB1 ASP 1454 HB3 0.05 0.08 0.04 -0.04 2.70 2.83 1f0xB1 ILE 1455 H 0.07 0.10 0.13 -0.55 8.25 8.01 1f0xB1 ILE 1455 HA 0.10 0.14 0.36 -0.75 4.18 4.03 1f0xB1 ILE 1455 HB 0.09 -0.04 0.02 -0.04 1.89 1.91 1f0xB1 ILE 1455 HG12 0.08 0.02 0.09 -0.04 1.49 1.64 1f0xB1 ILE 1455 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.15 1f0xB1 ILE 1455 HG23 0.10 -0.02 -0.26 -0.04 0.93 0.71 1f0xB1 ILE 1455 HD13 0.12 0.02 -0.06 -0.04 0.88 0.92 1f0xB1 LEU 1456 H 0.13 0.63 0.28 -0.55 8.37 8.87 1f0xB1 LEU 1456 HA 0.08 0.14 0.82 -0.75 4.35 4.64 1f0xB1 LEU 1456 HB2 0.09 0.04 0.09 -0.04 1.64 1.83 1f0xB1 LEU 1456 HB3 0.23 -0.08 0.24 -0.04 1.64 1.99 1f0xB1 LEU 1456 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1f0xB1 LEU 1456 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.74 1f0xB1 LEU 1456 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.78 1f0xB1 ALA 1457 H 0.09 0.24 0.00 -0.55 8.40 8.19 1f0xB1 ALA 1457 HA 0.12 0.27 1.16 -0.75 4.34 5.14 1f0xB1 ALA 1457 HB3 0.13 -0.01 -0.06 -0.04 1.41 1.43 1f0xB1 LEU 1458 H 0.13 0.71 0.33 -0.55 8.37 9.00 1f0xB1 LEU 1458 HA 0.29 0.17 0.85 -0.75 4.35 4.90 1f0xB1 LEU 1458 HB2 0.20 0.01 0.10 -0.04 1.64 1.91 1f0xB1 LEU 1458 HB3 0.16 0.03 -0.08 -0.04 1.64 1.71 1f0xB1 LEU 1458 HG 0.26 -0.02 -0.31 -0.04 1.64 1.53 1f0xB1 LEU 1458 HD13 0.21 -0.00 -0.11 -0.04 0.93 0.98 1f0xB1 LEU 1458 HD23 0.06 0.04 -0.10 -0.04 0.89 0.85 1f0xB1 ASP 1459 H 0.30 0.31 0.10 -0.55 8.40 8.57 1f0xB1 ASP 1459 HA 0.22 0.19 0.97 -0.75 4.63 5.26 1f0xB1 ASP 1459 HB2 0.28 -0.01 -0.05 -0.04 2.71 2.89 1f0xB1 ASP 1459 HB3 0.15 0.05 0.21 -0.04 2.70 3.06 1f0xB1 ILE 1460 H 0.07 0.65 0.39 -0.55 8.25 8.81 1f0xB1 ILE 1460 HA 0.11 0.42 1.22 -0.75 4.18 5.17 1f0xB1 ILE 1460 HB 0.10 0.09 0.01 -0.04 1.89 2.05 1f0xB1 ILE 1460 HG12 0.13 0.07 0.05 -0.04 1.49 1.70 1f0xB1 ILE 1460 HG13 0.16 -0.03 -0.17 -0.04 1.21 1.13 1f0xB1 ILE 1460 HG23 0.11 -0.02 -0.34 -0.04 0.93 0.64 1f0xB1 ILE 1460 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1f0xB1 ALA 1461 H 0.06 0.69 0.33 -0.55 8.40 8.94 1f0xB1 ALA 1461 HA 0.04 0.34 1.06 -0.75 4.34 5.03 1f0xB1 ALA 1461 HB3 0.06 -0.06 0.16 -0.04 1.41 1.53 1f0xB1 LEU 1462 H 0.07 0.56 0.28 -0.55 8.37 8.73 1f0xB1 LEU 1462 HA -0.02 0.04 0.62 -0.75 4.35 4.24 1f0xB1 LEU 1462 HB2 -0.26 0.07 -0.04 -0.04 1.64 1.36 1f0xB1 LEU 1462 HB3 -0.15 -0.02 0.01 -0.04 1.64 1.43 1f0xB1 LEU 1462 HG 0.07 0.08 -0.00 -0.04 1.64 1.74 1f0xB1 LEU 1462 HD13 -0.45 0.00 -0.08 -0.04 0.93 0.36 1f0xB1 LEU 1462 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1f0xB1 ARG 1463 H -0.01 0.15 0.01 -0.55 8.46 8.06 1f0xB1 ARG 1463 HA 0.02 -0.03 -0.08 -0.75 4.34 3.49 1f0xB1 ARG 1463 HB2 0.02 -0.07 0.02 -0.04 1.90 1.83 1f0xB1 ARG 1463 HB3 0.02 -0.05 -0.12 -0.04 1.80 1.61 1f0xB1 ARG 1463 HG2 -0.02 0.19 -0.25 -0.04 1.67 1.55 1f0xB1 ARG 1463 HG3 -0.03 0.15 -0.01 -0.04 1.67 1.74 1f0xB1 ARG 1463 HD2 -0.02 -0.02 0.09 -0.04 3.22 3.22 1f0xB1 ARG 1463 HD3 -0.02 0.32 0.18 -0.04 3.22 3.67 1f0xB1 ARG 1464 H 0.04 0.46 -0.01 -0.55 8.46 8.40 1f0xB1 ARG 1464 HA 0.05 0.04 0.37 -0.75 4.34 4.04 1f0xB1 ARG 1464 HB2 -0.02 0.03 0.17 -0.04 1.90 2.04 1f0xB1 ARG 1464 HB3 -0.07 0.05 -0.05 -0.04 1.80 1.68 1f0xB1 ARG 1464 HG2 -0.09 0.03 0.02 -0.04 1.67 1.59 1f0xB1 ARG 1464 HG3 0.00 -0.14 0.06 -0.04 1.67 1.55 1f0xB1 ARG 1464 HD2 -0.09 0.10 0.00 -0.04 3.22 3.20 1f0xB1 ARG 1464 HD3 -0.08 -0.12 -0.08 -0.04 3.22 2.91 1f0xB1 ASN 1465 H 0.04 0.16 -0.28 -0.55 8.53 7.91 1f0xB1 ASN 1465 HA 0.02 0.35 0.73 -0.75 4.76 5.11 1f0xB1 ASN 1465 HB2 0.01 -0.10 0.04 -0.04 2.88 2.79 1f0xB1 ASN 1465 HB3 0.00 -0.01 -0.52 -0.04 2.79 2.22 1f0xB1 ASN 1465 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 1f0xB1 ASN 1465 HD22 0.00 0.03 -0.12 -0.04 7.74 7.61 1f0xB1 ASP 1466 H 0.18 0.51 -0.50 -0.55 8.40 8.04 1f0xB1 ASP 1466 HA 0.06 -0.06 0.27 -0.75 4.63 4.15 1f0xB1 ASP 1466 HB2 0.04 0.08 0.04 -0.04 2.71 2.83 1f0xB1 ASP 1466 HB3 0.02 0.01 -0.15 -0.04 2.70 2.53 1f0xB1 THR 1467 H 0.06 0.00 0.17 -0.55 8.28 7.96 1f0xB1 THR 1467 HA 0.20 0.23 0.80 -0.75 4.39 4.86 1f0xB1 THR 1467 HB 0.06 0.03 0.06 -0.04 4.32 4.43 1f0xB1 THR 1467 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.05 1f0xB1 GLU 1468 H 0.01 0.06 0.00 -0.55 8.60 8.12 1f0xB1 GLU 1468 HA -0.11 0.12 0.90 -0.75 4.29 4.46 1f0xB1 GLU 1468 HB2 -0.06 0.03 0.17 -0.04 2.09 2.18 1f0xB1 GLU 1468 HB3 -0.11 0.06 0.06 -0.04 1.99 1.96 1f0xB1 GLU 1468 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.23 1f0xB1 GLU 1468 HG3 -0.00 -0.06 -0.18 -0.04 2.34 2.06 1f0xB1 TRP 1469 H -0.17 0.16 -0.17 -0.55 7.97 7.24 1f0xB1 TRP 1469 HA -0.43 0.20 0.46 -0.75 4.62 4.09 1f0xB1 TRP 1469 HB2 -0.79 -0.01 -0.10 -0.04 3.23 2.30 1f0xB1 TRP 1469 HB3 -0.63 0.10 -0.15 -0.04 3.23 2.51 1f0xB1 TRP 1469 HD1 0.11 0.12 -0.14 -0.04 7.22 7.27 1f0xB1 TRP 1469 HE1 0.17 0.13 -0.03 -0.04 10.20 10.42 1f0xB1 TRP 1469 HE3 -0.96 0.02 -0.38 -0.04 7.59 6.24 1f0xB1 TRP 1469 HZ2 -0.22 -0.04 0.01 -0.04 7.44 7.14 1f0xB1 TRP 1469 HZ3 -0.68 -0.02 -0.15 -0.04 7.13 6.23 1f0xB1 TRP 1469 HH2 -0.31 -0.02 -0.10 -0.04 7.19 6.72 1f0xB1 TYR 1470 H -1.18 0.01 -0.11 -0.55 8.29 6.46 1f0xB1 TYR 1470 HA -0.99 0.07 0.42 -0.75 4.56 3.30 1f0xB1 TYR 1470 HB2 -2.23 -0.07 0.02 -0.04 3.06 0.74 1f0xB1 TYR 1470 HB3 -1.00 -0.02 0.04 -0.04 2.98 1.96 1f0xB1 TYR 1470 HD2 -0.44 -0.03 -0.06 -0.04 7.15 6.58 1f0xB1 TYR 1470 HE2 0.07 -0.03 0.00 -0.04 6.85 6.85 1f0xB1 GLU 1471 H -1.09 0.07 0.10 -0.55 8.60 7.13 1f0xB1 GLU 1471 HA -0.57 0.25 0.59 -0.75 4.29 3.81 1f0xB1 GLU 1471 HB2 -0.27 0.01 -0.08 -0.04 2.09 1.72 1f0xB1 GLU 1471 HB3 -0.43 0.07 -0.03 -0.04 1.99 1.56 1f0xB1 GLU 1471 HG2 -0.69 -0.04 -0.01 -0.04 2.34 1.56 1f0xB1 GLU 1471 HG3 -0.25 -0.05 -0.33 -0.04 2.34 1.67 1f0xB1 HIS 1472 H -0.25 0.24 0.01 -0.55 8.41 7.87 1f0xB1 HIS 1472 HA -0.16 0.11 0.74 -0.75 4.63 4.56 1f0xB1 HIS 1472 HB2 -0.12 -0.00 0.15 -0.04 3.26 3.25 1f0xB1 HIS 1472 HB3 -0.08 0.02 0.04 -0.04 3.20 3.14 1f0xB1 HIS 1472 HD2 -0.12 0.00 -0.06 -0.04 6.97 6.75 1f0xB1 HIS 1472 HE1 0.18 -0.04 -0.06 -0.04 7.75 7.78 1f0xB1 LEU 1473 H -0.02 0.12 -0.04 -0.55 8.37 7.88 1f0xB1 LEU 1473 HA -0.04 0.13 0.50 -0.75 4.35 4.19 1f0xB1 LEU 1473 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1f0xB1 LEU 1473 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 1f0xB1 LEU 1473 HG -0.01 -0.05 -0.12 -0.04 1.64 1.43 1f0xB1 LEU 1473 HD13 -0.09 0.00 -0.12 -0.04 0.93 0.69 1f0xB1 LEU 1473 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 1f0xB1 PRO 1474 HA -0.02 0.19 0.51 -0.51 4.44 4.61 1f0xB1 PRO 1474 HB2 -0.03 -0.12 0.04 -0.04 2.28 2.13 1f0xB1 PRO 1474 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 1f0xB1 PRO 1474 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 1f0xB1 PRO 1474 HG3 -0.03 0.12 0.06 -0.04 2.03 2.14 1f0xB1 PRO 1474 HD2 -0.05 0.06 0.18 -0.04 3.68 3.82 1f0xB1 PRO 1474 HD3 -0.04 0.22 0.19 -0.04 3.65 3.98 1f0xB1 PRO 1475 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1f0xB1 PRO 1475 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 1f0xB1 PRO 1475 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1f0xB1 PRO 1475 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 1f0xB1 PRO 1475 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1f0xB1 PRO 1475 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1f0xB1 PRO 1475 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 1f0xB1 GLU 1476 H -0.02 0.14 -0.19 -0.55 8.60 7.98 1f0xB1 GLU 1476 HA -0.02 0.11 0.30 -0.75 4.29 3.92 1f0xB1 GLU 1476 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 1f0xB1 GLU 1476 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1f0xB1 GLU 1476 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 1f0xB1 GLU 1476 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.27 1f0xB1 ILE 1477 H -0.03 0.32 -0.63 -0.55 8.25 7.36 1f0xB1 ILE 1477 HA -0.05 0.16 0.72 -0.75 4.18 4.25 1f0xB1 ILE 1477 HB -0.06 0.08 0.07 -0.04 1.89 1.94 1f0xB1 ILE 1477 HG12 -0.07 0.03 -0.04 -0.04 1.49 1.36 1f0xB1 ILE 1477 HG13 -0.05 -0.08 -0.15 -0.04 1.21 0.88 1f0xB1 ILE 1477 HG23 -0.13 0.00 -0.19 -0.04 0.93 0.57 1f0xB1 ILE 1477 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 1f0xB1 ASP 1478 H -0.03 0.50 0.02 -0.55 8.40 8.34 1f0xB1 ASP 1478 HA -0.02 0.03 0.34 -0.75 4.63 4.22 1f0xB1 ASP 1478 HB2 -0.01 0.09 0.01 -0.04 2.71 2.77 1f0xB1 ASP 1478 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1f0xB1 SER 1479 H -0.02 0.42 -0.37 -0.55 8.46 7.94 1f0xB1 SER 1479 HA -0.01 0.06 0.29 -0.75 4.49 4.08 1f0xB1 SER 1479 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1f0xB1 SER 1479 HB3 -0.01 0.01 0.05 -0.04 3.93 3.95 1f0xB1 GLN 1480 H -0.03 0.48 -0.64 -0.55 8.47 7.74 1f0xB1 GLN 1480 HA -0.01 0.13 0.71 -0.75 4.36 4.43 1f0xB1 GLN 1480 HB2 -0.04 0.05 0.04 -0.04 2.15 2.16 1f0xB1 GLN 1480 HB3 -0.02 -0.12 0.15 -0.04 2.02 1.99 1f0xB1 GLN 1480 HG2 -0.02 -0.05 -0.13 -0.04 2.40 2.16 1f0xB1 GLN 1480 HG3 -0.04 0.12 0.15 -0.04 2.39 2.58 1f0xB1 GLN 1480 HE21 -0.03 -0.09 0.00 -0.04 6.97 6.81 1f0xB1 GLN 1480 HE22 -0.04 0.01 0.06 -0.04 7.69 7.67 1f0xB1 LEU 1481 H -0.01 0.59 -0.23 -0.55 8.37 8.17 1f0xB1 LEU 1481 HA 0.02 0.11 1.19 -0.75 4.35 4.91 1f0xB1 LEU 1481 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 1f0xB1 LEU 1481 HB3 0.07 0.05 -0.10 -0.04 1.64 1.62 1f0xB1 LEU 1481 HG -0.05 0.16 -0.09 -0.04 1.64 1.62 1f0xB1 LEU 1481 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.66 1f0xB1 LEU 1481 HD23 -0.05 0.00 -0.30 -0.04 0.89 0.50 1f0xB1 VAL 1482 H 0.04 0.40 0.20 -0.55 8.24 8.33 1f0xB1 VAL 1482 HA -0.07 0.09 0.50 -0.75 4.13 3.90 1f0xB1 VAL 1482 HB 0.09 -0.11 0.07 -0.04 2.12 2.14 1f0xB1 VAL 1482 HG13 -0.06 -0.00 -0.06 -0.04 0.97 0.80 1f0xB1 VAL 1482 HG23 0.05 0.02 -0.17 -0.04 0.95 0.80 1f0xB1 HIS 1483 H 0.09 0.17 0.20 -0.55 8.41 8.33 1f0xB1 HIS 1483 HA -0.02 0.25 0.86 -0.75 4.63 4.96 1f0xB1 HIS 1483 HB2 -0.11 -0.06 0.02 -0.04 3.26 3.07 1f0xB1 HIS 1483 HB3 -0.13 -0.03 -0.12 -0.04 3.20 2.87 1f0xB1 HIS 1483 HD2 -0.05 -0.06 0.03 -0.04 6.97 6.84 1f0xB1 HIS 1483 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.64 1f0xB1 LYS 1484 H 0.03 0.24 0.07 -0.55 8.42 8.21 1f0xB1 LYS 1484 HA -0.17 0.18 0.76 -0.75 4.32 4.34 1f0xB1 LYS 1484 HB2 -0.10 -0.01 0.13 -0.04 1.87 1.84 1f0xB1 LYS 1484 HB3 -0.50 -0.01 -0.01 -0.04 1.79 1.23 1f0xB1 LYS 1484 HG2 0.38 0.03 -0.08 -0.04 1.46 1.75 1f0xB1 LYS 1484 HG3 0.10 0.03 -0.43 -0.04 1.46 1.12 1f0xB1 LYS 1484 HD2 0.18 -0.03 -0.06 -0.04 1.69 1.74 1f0xB1 LYS 1484 HD3 0.09 0.00 -0.09 -0.04 1.68 1.65 1f0xB1 LYS 1484 HE2 0.05 0.10 -0.09 -0.04 2.99 3.01 1f0xB1 LYS 1484 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.95 1f0xB1 LEU 1485 H -0.37 0.77 0.21 -0.55 8.37 8.43 1f0xB1 LEU 1485 HA -0.09 -0.04 0.76 -0.75 4.35 4.23 1f0xB1 LEU 1485 HB2 -0.02 -0.01 0.21 -0.04 1.64 1.77 1f0xB1 LEU 1485 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1f0xB1 LEU 1485 HG -0.11 0.02 -0.22 -0.04 1.64 1.29 1f0xB1 LEU 1485 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 1f0xB1 LEU 1485 HD23 -0.20 0.02 -0.33 -0.04 0.89 0.33 1f0xB1 TYR 1486 H 0.18 0.09 0.25 -0.55 8.29 8.27 1f0xB1 TYR 1486 HA 0.14 0.42 1.12 -0.75 4.56 5.49 1f0xB1 TYR 1486 HB2 0.47 -0.10 0.14 -0.04 3.06 3.52 1f0xB1 TYR 1486 HB3 0.47 0.06 -0.02 -0.04 2.98 3.45 1f0xB1 TYR 1486 HD2 -0.05 0.03 -0.03 -0.04 7.15 7.05 1f0xB1 TYR 1486 HE2 -0.14 0.04 -0.07 -0.04 6.85 6.64 1f0xB1 TYR 1487 H 0.15 0.70 0.47 -0.55 8.29 9.06 1f0xB1 TYR 1487 HA 0.23 0.14 0.54 -0.75 4.56 4.72 1f0xB1 TYR 1487 HB2 0.02 0.09 0.28 -0.04 3.06 3.41 1f0xB1 TYR 1487 HB3 0.04 0.01 0.13 -0.04 2.98 3.12 1f0xB1 TYR 1487 HD2 0.13 -0.04 -0.29 -0.04 7.15 6.91 1f0xB1 TYR 1487 HE2 0.10 -0.03 -0.09 -0.04 6.85 6.80 1f0xB1 GLY 1488 H 0.15 0.58 0.45 -0.55 8.43 9.06 1f0xB1 GLY 1488 HA2 -0.48 -0.01 0.38 -0.51 4.01 3.39 1f0xB1 GLY 1488 HA3 -0.38 0.25 0.83 -0.51 4.01 4.19 1f0xB1 HIS 1489 H -0.51 0.64 0.26 -0.55 8.41 8.25 1f0xB1 HIS 1489 HA 0.01 0.08 0.80 -0.75 4.63 4.77 1f0xB1 HIS 1489 HB2 -0.11 -0.01 0.24 -0.04 3.26 3.34 1f0xB1 HIS 1489 HB3 -0.00 0.04 0.11 -0.04 3.20 3.31 1f0xB1 HIS 1489 HD2 -0.07 0.01 0.02 -0.04 6.97 6.89 1f0xB1 HIS 1489 HE1 0.38 -0.16 -0.12 -0.04 7.75 7.81 1f0xB1 PHE 1490 H 0.10 0.31 0.26 -0.55 8.34 8.46 1f0xB1 PHE 1490 HA -0.38 0.05 0.30 -0.75 4.62 3.83 1f0xB1 PHE 1490 HB2 -0.08 -0.04 -0.01 -0.04 3.15 2.98 1f0xB1 PHE 1490 HB3 -0.12 -0.01 0.01 -0.04 3.06 2.90 1f0xB1 PHE 1490 HD2 -0.29 -0.01 -0.19 -0.04 7.28 6.75 1f0xB1 PHE 1490 HE2 -1.67 0.04 -0.20 -0.04 7.38 5.52 1f0xB1 PHE 1490 HZ -1.03 -0.04 -0.27 -0.04 7.32 5.94 1f0xB1 MET 1491 H 0.06 0.13 -0.02 -0.55 8.47 8.08 1f0xB1 MET 1491 HA -0.16 0.08 0.30 -0.75 4.52 3.99 1f0xB1 MET 1491 HB2 -0.03 -0.00 -0.06 -0.04 2.15 2.02 1f0xB1 MET 1491 HB3 -0.10 0.12 0.00 -0.04 2.03 2.01 1f0xB1 MET 1491 HG2 0.04 -0.10 0.07 -0.04 2.63 2.59 1f0xB1 MET 1491 HG3 -0.02 0.01 -0.08 -0.04 2.56 2.42 1f0xB1 MET 1491 HE3 -0.18 0.04 0.00 -0.04 2.10 1.92 1f0xB1 CYS 1492 H -0.07 0.06 -0.43 -0.55 8.50 7.51 1f0xB1 CYS 1492 HA -0.06 0.24 0.67 -0.75 4.58 4.67 1f0xB1 CYS 1492 HB2 0.00 -0.04 -0.00 -0.04 2.97 2.89 1f0xB1 CYS 1492 HB3 0.06 -0.00 0.05 -0.04 2.97 3.04 1f0xB1 TYR 1493 H -0.22 0.50 -0.24 -0.55 8.29 7.77 1f0xB1 TYR 1493 HA -0.51 -0.04 0.25 -0.75 4.56 3.51 1f0xB1 TYR 1493 HB2 -0.12 0.16 -0.48 -0.04 3.06 2.59 1f0xB1 TYR 1493 HB3 -0.02 -0.22 0.24 -0.04 2.98 2.94 1f0xB1 TYR 1493 HD2 -0.33 0.12 -0.12 -0.04 7.15 6.77 1f0xB1 TYR 1493 HE2 -0.48 0.02 -0.12 -0.04 6.85 6.23 1f0xB1 VAL 1494 H -0.34 0.37 -0.08 -0.55 8.24 7.64 1f0xB1 VAL 1494 HA -0.10 0.42 1.20 -0.75 4.13 4.90 1f0xB1 VAL 1494 HB 0.00 -0.11 0.15 -0.04 2.12 2.11 1f0xB1 VAL 1494 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.72 1f0xB1 VAL 1494 HG23 0.01 0.07 -0.13 -0.04 0.95 0.85 1f0xB1 PHE 1495 H 0.01 0.74 0.34 -0.55 8.34 8.87 1f0xB1 PHE 1495 HA -0.29 0.12 1.25 -0.75 4.62 4.95 1f0xB1 PHE 1495 HB2 -0.07 0.00 -0.03 -0.04 3.15 3.01 1f0xB1 PHE 1495 HB3 -0.02 0.03 -0.07 -0.04 3.06 2.96 1f0xB1 PHE 1495 HD2 -0.02 0.04 -0.27 -0.04 7.28 7.00 1f0xB1 PHE 1495 HE2 -0.49 -0.00 -0.19 -0.04 7.38 6.66 1f0xB1 PHE 1495 HZ -1.02 0.01 -0.16 -0.04 7.32 6.11 1f0xB1 HIS 1496 H -0.33 0.89 0.54 -0.55 8.41 8.97 1f0xB1 HIS 1496 HA -0.06 0.21 1.09 -0.75 4.63 5.12 1f0xB1 HIS 1496 HB2 -1.32 -0.02 0.15 -0.04 3.26 2.04 1f0xB1 HIS 1496 HB3 -0.30 -0.01 0.05 -0.04 3.20 2.90 1f0xB1 HIS 1496 HD2 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1f0xB1 HIS 1496 HE1 -0.26 -0.04 -0.05 -0.04 7.75 7.35 1f0xB1 GLN 1497 H 0.08 0.86 0.32 -0.55 8.47 9.18 1f0xB1 GLN 1497 HA -0.03 0.28 1.05 -0.75 4.36 4.91 1f0xB1 GLN 1497 HB2 0.09 -0.04 0.10 -0.04 2.15 2.27 1f0xB1 GLN 1497 HB3 -0.05 -0.00 -0.04 -0.04 2.02 1.88 1f0xB1 GLN 1497 HG2 0.34 0.06 -0.31 -0.04 2.40 2.44 1f0xB1 GLN 1497 HG3 0.14 -0.00 -0.53 -0.04 2.39 1.95 1f0xB1 GLN 1497 HE21 0.09 0.01 -0.11 -0.04 6.97 6.91 1f0xB1 GLN 1497 HE22 0.32 -0.01 -0.10 -0.04 7.69 7.86 1f0xB1 ASP 1498 H -0.14 0.70 0.29 -0.55 8.40 8.70 1f0xB1 ASP 1498 HA -0.04 0.12 0.82 -0.75 4.63 4.78 1f0xB1 ASP 1498 HB2 0.09 -0.00 0.14 -0.04 2.71 2.91 1f0xB1 ASP 1498 HB3 0.05 0.03 -0.08 -0.04 2.70 2.66 1f0xB1 TYR 1499 H 0.10 0.66 0.29 -0.55 8.29 8.79 1f0xB1 TYR 1499 HA -0.00 0.25 1.20 -0.75 4.56 5.25 1f0xB1 TYR 1499 HB2 0.02 -0.03 0.12 -0.04 3.06 3.13 1f0xB1 TYR 1499 HB3 0.00 0.07 -0.02 -0.04 2.98 2.99 1f0xB1 TYR 1499 HD2 -0.01 0.14 -0.01 -0.04 7.15 7.23 1f0xB1 TYR 1499 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 1f0xB1 ILE 1500 H 0.14 0.48 0.24 -0.55 8.25 8.56 1f0xB1 ILE 1500 HA 0.14 0.15 0.66 -0.75 4.18 4.38 1f0xB1 ILE 1500 HB 0.18 -0.28 0.23 -0.04 1.89 1.98 1f0xB1 ILE 1500 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 1f0xB1 ILE 1500 HG13 0.10 0.06 -0.07 -0.04 1.21 1.26 1f0xB1 ILE 1500 HG23 0.28 0.04 -0.08 -0.04 0.93 1.13 1f0xB1 ILE 1500 HD13 0.15 0.04 -0.19 -0.04 0.88 0.83 1f0xB1 VAL 1501 H 0.09 0.25 0.08 -0.55 8.24 8.11 1f0xB1 VAL 1501 HA 0.05 0.24 0.91 -0.75 4.13 4.57 1f0xB1 VAL 1501 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 1f0xB1 VAL 1501 HG13 0.01 0.04 -0.01 -0.04 0.97 0.97 1f0xB1 VAL 1501 HG23 0.06 0.02 -0.17 -0.04 0.95 0.82 1f0xB1 LYS 1502 H 0.02 0.57 0.29 -0.55 8.42 8.75 1f0xB1 LYS 1502 HA 0.04 0.07 0.54 -0.75 4.32 4.21 1f0xB1 LYS 1502 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1f0xB1 LYS 1502 HB3 0.02 0.08 0.08 -0.04 1.79 1.92 1f0xB1 LYS 1502 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1f0xB1 LYS 1502 HG3 0.02 -0.10 -0.12 -0.04 1.46 1.21 1f0xB1 LYS 1502 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.48 1f0xB1 LYS 1502 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 1f0xB1 LYS 1502 HE2 0.00 -0.08 -0.07 -0.04 2.99 2.81 1f0xB1 LYS 1502 HE3 -0.01 0.02 -0.28 -0.04 2.99 2.69 1f0xB1 LYS 1503 H 0.03 0.36 0.30 -0.55 8.42 8.56 1f0xB1 LYS 1503 HA 0.02 -0.04 0.29 -0.75 4.32 3.84 1f0xB1 LYS 1503 HB2 0.02 0.27 -0.09 -0.04 1.87 2.04 1f0xB1 LYS 1503 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1f0xB1 LYS 1503 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1f0xB1 LYS 1503 HG3 0.02 -0.12 -0.03 -0.04 1.46 1.29 1f0xB1 LYS 1503 HD2 0.02 -0.09 -0.32 -0.04 1.69 1.27 1f0xB1 LYS 1503 HD3 0.02 0.12 -0.44 -0.04 1.68 1.35 1f0xB1 LYS 1503 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1f0xB1 LYS 1503 HE3 0.01 -0.11 -0.03 -0.04 2.99 2.82 1f0xB1 GLY 1504 H 0.02 0.10 0.14 -0.55 8.43 8.14 1f0xB1 GLY 1504 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1f0xB1 GLY 1504 HA3 0.01 0.19 0.66 -0.51 4.01 4.35 1f0xB1 VAL 1505 H 0.01 0.52 -0.21 -0.55 8.24 8.02 1f0xB1 VAL 1505 HA 0.01 0.08 0.50 -0.75 4.13 3.97 1f0xB1 VAL 1505 HB 0.01 -0.03 0.01 -0.04 2.12 2.06 1f0xB1 VAL 1505 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1f0xB1 VAL 1505 HG23 0.00 0.10 0.04 -0.04 0.95 1.05 1f0xB1 ASP 1506 H 0.01 0.19 0.10 -0.55 8.40 8.15 1f0xB1 ASP 1506 HA 0.03 0.12 0.60 -0.75 4.63 4.63 1f0xB1 ASP 1506 HB2 0.02 0.12 0.14 -0.04 2.71 2.96 1f0xB1 ASP 1506 HB3 0.02 0.01 0.22 -0.04 2.70 2.91 1f0xB1 VAL 1507 H 0.03 0.46 0.02 -0.55 8.24 8.21 1f0xB1 VAL 1507 HA -0.00 0.06 0.31 -0.75 4.13 3.75 1f0xB1 VAL 1507 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 1f0xB1 VAL 1507 HG13 0.02 0.02 -0.13 -0.04 0.97 0.85 1f0xB1 VAL 1507 HG23 0.03 0.05 0.02 -0.04 0.95 1.01 1f0xB1 HIS 1508 H 0.12 0.11 -0.11 -0.55 8.41 7.98 1f0xB1 HIS 1508 HA -0.02 0.11 0.35 -0.75 4.63 4.32 1f0xB1 HIS 1508 HB2 -0.01 0.06 0.11 -0.04 3.26 3.39 1f0xB1 HIS 1508 HB3 -0.01 -0.12 0.10 -0.04 3.20 3.12 1f0xB1 HIS 1508 HD2 -0.01 -0.05 -0.06 -0.04 6.97 6.81 1f0xB1 HIS 1508 HE1 -0.00 0.05 -0.04 -0.04 7.75 7.72 1f0xB1 ALA 1509 H 0.13 0.07 -0.13 -0.55 8.40 7.92 1f0xB1 ALA 1509 HA -0.16 0.01 0.34 -0.75 4.34 3.78 1f0xB1 ALA 1509 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1f0xB1 LEU 1510 H -0.04 0.57 -0.24 -0.55 8.37 8.11 1f0xB1 LEU 1510 HA -0.07 -0.01 0.45 -0.75 4.35 3.97 1f0xB1 LEU 1510 HB2 -0.04 0.03 0.06 -0.04 1.64 1.64 1f0xB1 LEU 1510 HB3 -0.07 0.11 0.15 -0.04 1.64 1.79 1f0xB1 LEU 1510 HG -0.07 0.01 0.00 -0.04 1.64 1.53 1f0xB1 LEU 1510 HD13 -0.10 0.00 -0.08 -0.04 0.93 0.71 1f0xB1 LEU 1510 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 1f0xB1 LYS 1511 H -0.11 0.79 0.05 -0.55 8.42 8.59 1f0xB1 LYS 1511 HA -0.11 -0.03 0.39 -0.75 4.32 3.81 1f0xB1 LYS 1511 HB2 -0.08 -0.04 0.10 -0.04 1.87 1.81 1f0xB1 LYS 1511 HB3 -0.15 0.24 0.23 -0.04 1.79 2.06 1f0xB1 LYS 1511 HG2 -0.14 -0.01 -0.27 -0.04 1.46 1.00 1f0xB1 LYS 1511 HG3 -0.11 -0.09 -0.01 -0.04 1.46 1.22 1f0xB1 LYS 1511 HD2 -0.09 -0.03 -0.00 -0.04 1.69 1.52 1f0xB1 LYS 1511 HD3 -0.10 -0.00 0.01 -0.04 1.68 1.55 1f0xB1 LYS 1511 HE2 -0.17 -0.05 0.02 -0.04 2.99 2.75 1f0xB1 LYS 1511 HE3 -0.28 -0.06 -0.01 -0.04 2.99 2.61 1f0xB1 GLU 1512 H -0.21 0.41 -0.17 -0.55 8.60 8.09 1f0xB1 GLU 1512 HA -0.10 0.03 0.42 -0.75 4.29 3.88 1f0xB1 GLU 1512 HB2 -0.22 0.01 0.06 -0.04 2.09 1.89 1f0xB1 GLU 1512 HB3 -0.14 0.08 0.08 -0.04 1.99 1.97 1f0xB1 GLU 1512 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 1f0xB1 GLU 1512 HG3 -0.04 -0.01 -0.13 -0.04 2.34 2.12 1f0xB1 GLN 1513 H -0.10 0.48 -0.28 -0.55 8.47 8.02 1f0xB1 GLN 1513 HA -0.05 -0.00 0.52 -0.75 4.36 4.07 1f0xB1 GLN 1513 HB2 -0.08 0.27 0.26 -0.04 2.15 2.57 1f0xB1 GLN 1513 HB3 -0.06 -0.10 0.04 -0.04 2.02 1.87 1f0xB1 GLN 1513 HG2 -0.05 0.08 0.10 -0.04 2.40 2.48 1f0xB1 GLN 1513 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.28 1f0xB1 GLN 1513 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1f0xB1 GLN 1513 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 1f0xB1 MET 1514 H -0.11 0.55 -0.06 -0.55 8.47 8.31 1f0xB1 MET 1514 HA -0.09 -0.02 0.38 -0.75 4.52 4.03 1f0xB1 MET 1514 HB2 -0.12 0.09 0.17 -0.04 2.15 2.25 1f0xB1 MET 1514 HB3 -0.08 -0.03 -0.04 -0.04 2.03 1.84 1f0xB1 MET 1514 HG2 -0.17 -0.05 -0.02 -0.04 2.63 2.35 1f0xB1 MET 1514 HG3 -0.20 0.01 -0.04 -0.04 2.56 2.29 1f0xB1 MET 1514 HE3 -0.83 -0.01 -0.12 -0.04 2.10 1.10 1f0xB1 LEU 1515 H -0.11 0.57 -0.14 -0.55 8.37 8.14 1f0xB1 LEU 1515 HA -0.25 0.02 0.38 -0.75 4.35 3.74 1f0xB1 LEU 1515 HB2 -0.05 0.07 0.08 -0.04 1.64 1.69 1f0xB1 LEU 1515 HB3 -0.20 -0.04 0.05 -0.04 1.64 1.41 1f0xB1 LEU 1515 HG -0.14 0.27 0.01 -0.04 1.64 1.75 1f0xB1 LEU 1515 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1f0xB1 LEU 1515 HD23 -0.42 -0.02 -0.06 -0.04 0.89 0.35 1f0xB1 GLU 1516 H -0.04 0.51 -0.19 -0.55 8.60 8.34 1f0xB1 GLU 1516 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1f0xB1 GLU 1516 HB2 -0.02 0.13 0.16 -0.04 2.09 2.32 1f0xB1 GLU 1516 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1f0xB1 GLU 1516 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1f0xB1 GLU 1516 HG3 -0.01 0.27 0.13 -0.04 2.34 2.69 1f0xB1 LEU 1517 H -0.04 0.45 -0.26 -0.55 8.37 7.97 1f0xB1 LEU 1517 HA -0.02 0.01 0.45 -0.75 4.35 4.03 1f0xB1 LEU 1517 HB2 -0.05 0.21 0.14 -0.04 1.64 1.90 1f0xB1 LEU 1517 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.52 1f0xB1 LEU 1517 HG -0.04 0.30 0.09 -0.04 1.64 1.94 1f0xB1 LEU 1517 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1f0xB1 LEU 1517 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 1f0xB1 LEU 1518 H -0.02 0.40 -0.17 -0.55 8.37 8.04 1f0xB1 LEU 1518 HA 0.01 0.01 0.38 -0.75 4.35 4.00 1f0xB1 LEU 1518 HB2 0.02 0.11 0.09 -0.04 1.64 1.82 1f0xB1 LEU 1518 HB3 0.15 -0.01 -0.10 -0.04 1.64 1.64 1f0xB1 LEU 1518 HG -0.05 0.17 -0.01 -0.04 1.64 1.71 1f0xB1 LEU 1518 HD13 -0.18 -0.02 -0.14 -0.04 0.93 0.55 1f0xB1 LEU 1518 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 1f0xB1 GLN 1519 H 0.10 0.54 -0.17 -0.55 8.47 8.39 1f0xB1 GLN 1519 HA 0.07 0.11 0.47 -0.75 4.36 4.26 1f0xB1 GLN 1519 HB2 0.07 0.08 0.21 -0.04 2.15 2.47 1f0xB1 GLN 1519 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 1f0xB1 GLN 1519 HG2 0.06 0.00 0.06 -0.04 2.40 2.47 1f0xB1 GLN 1519 HG3 0.30 0.05 0.05 -0.04 2.39 2.74 1f0xB1 GLN 1519 HE21 0.13 -0.05 -0.03 -0.04 6.97 6.98 1f0xB1 GLN 1519 HE22 0.31 0.04 -0.07 -0.04 7.69 7.93 1f0xB1 GLN 1520 H 0.02 0.46 -0.24 -0.55 8.47 8.16 1f0xB1 GLN 1520 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 1f0xB1 GLN 1520 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1f0xB1 GLN 1520 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1f0xB1 GLN 1520 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.34 1f0xB1 GLN 1520 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.40 1f0xB1 GLN 1520 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 1f0xB1 GLN 1520 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1f0xB1 ARG 1521 H -0.00 0.36 -0.32 -0.55 8.46 7.95 1f0xB1 ARG 1521 HA -0.02 0.04 0.52 -0.75 4.34 4.12 1f0xB1 ARG 1521 HB2 -0.02 0.10 0.17 -0.04 1.90 2.11 1f0xB1 ARG 1521 HB3 -0.04 -0.08 0.06 -0.04 1.80 1.70 1f0xB1 ARG 1521 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.56 1f0xB1 ARG 1521 HG3 -0.05 0.03 -0.00 -0.04 1.67 1.61 1f0xB1 ARG 1521 HD2 -0.08 -0.03 0.02 -0.04 3.22 3.09 1f0xB1 ARG 1521 HD3 -0.10 -0.00 -0.00 -0.04 3.22 3.08 1f0xB1 GLY 1522 H -0.00 0.41 -0.48 -0.55 8.43 7.81 1f0xB1 GLY 1522 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 1f0xB1 GLY 1522 HA3 -0.03 0.03 0.53 -0.51 4.01 4.03 1f0xB1 ALA 1523 H 0.01 0.37 -0.14 -0.55 8.40 8.09 1f0xB1 ALA 1523 HA -0.03 0.12 0.69 -0.75 4.34 4.36 1f0xB1 ALA 1523 HB3 0.04 -0.04 -0.03 -0.04 1.41 1.34 1f0xB1 GLN 1524 H -0.08 0.67 0.37 -0.55 8.47 8.88 1f0xB1 GLN 1524 HA -0.31 0.11 0.78 -0.75 4.36 4.18 1f0xB1 GLN 1524 HB2 -0.37 0.09 0.15 -0.04 2.15 1.98 1f0xB1 GLN 1524 HB3 -0.36 -0.05 0.04 -0.04 2.02 1.60 1f0xB1 GLN 1524 HG2 -0.47 0.11 -0.11 -0.04 2.40 1.88 1f0xB1 GLN 1524 HG3 -1.49 -0.01 -0.03 -0.04 2.39 0.81 1f0xB1 GLN 1524 HE21 -0.21 -0.06 0.02 -0.04 6.97 6.67 1f0xB1 GLN 1524 HE22 -0.35 0.04 -0.02 -0.04 7.69 7.33 1f0xB1 TYR 1525 H -0.41 0.09 0.10 -0.55 8.29 7.51 1f0xB1 TYR 1525 HA -0.04 0.69 3.38 -0.75 4.56 7.82 1f0xB1 TYR 1525 HB2 -0.18 -0.01 -0.13 -0.04 3.06 2.70 1f0xB1 TYR 1525 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.88 1f0xB1 TYR 1525 HD2 0.03 0.02 -0.22 -0.04 7.15 6.94 1f0xB1 TYR 1525 HE2 0.08 0.01 -0.04 -0.04 6.85 6.87 1f0xB1 PRO 1526 HA -0.24 0.05 0.77 -0.51 4.44 4.51 1f0xB1 PRO 1526 HB2 -0.08 0.07 -0.17 -0.04 2.28 2.06 1f0xB1 PRO 1526 HB3 -0.40 0.10 -0.19 -0.04 2.02 1.49 1f0xB1 PRO 1526 HG2 -0.08 -0.01 -0.01 -0.04 2.03 1.89 1f0xB1 PRO 1526 HG3 -0.46 0.06 0.02 -0.04 2.03 1.60 1f0xB1 PRO 1526 HD2 -0.10 -0.01 0.14 -0.04 3.68 3.68 1f0xB1 PRO 1526 HD3 -0.16 0.11 0.19 -0.04 3.65 3.76 1f0xB1 ALA 1527 H 0.00 -0.08 0.09 -0.55 8.40 7.87 1f0xB1 ALA 1527 HA 0.09 0.07 0.77 -0.75 4.34 4.52 1f0xB1 ALA 1527 HB3 0.03 -0.03 -0.18 -0.04 1.41 1.19 1f0xB1 GLU 1528 H -0.04 -0.18 0.12 -0.55 8.60 7.95 1f0xB1 GLU 1528 HA 0.01 0.38 0.80 -0.75 4.29 4.72 1f0xB1 GLU 1528 HB2 0.02 -0.18 0.05 -0.04 2.09 1.94 1f0xB1 GLU 1528 HB3 0.01 0.11 -0.08 -0.04 1.99 1.99 1f0xB1 GLU 1528 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.20 1f0xB1 GLU 1528 HG3 -0.26 -0.10 -0.10 -0.04 2.34 1.84 1f0xB1 HIS 1529 H -0.09 -0.11 0.15 -0.55 8.41 7.81 1f0xB1 HIS 1529 HA 0.06 -0.04 0.44 -0.75 4.63 4.33 1f0xB1 HIS 1529 HB2 0.12 0.07 0.04 -0.04 3.26 3.46 1f0xB1 HIS 1529 HB3 0.09 -0.12 0.07 -0.04 3.20 3.20 1f0xB1 HIS 1529 HD2 0.02 0.03 -0.14 -0.04 6.97 6.83 1f0xB1 HIS 1529 HE1 -0.52 0.03 -0.03 -0.04 7.75 7.18 1f0xB1 ASN 1530 H 0.16 -0.13 0.07 -0.55 8.53 8.09 1f0xB1 ASN 1530 HA 0.09 0.37 0.76 -0.75 4.76 5.23 1f0xB1 ASN 1530 HB2 0.11 0.04 -0.05 -0.04 2.88 2.94 1f0xB1 ASN 1530 HB3 0.11 -0.16 0.08 -0.04 2.79 2.77 1f0xB1 ASN 1530 HD21 0.19 0.19 0.03 -0.04 7.03 7.40 1f0xB1 ASN 1530 HD22 0.10 -0.12 0.06 -0.04 7.74 7.74 1f0xB1 VAL 1531 H 0.15 0.23 0.10 -0.55 8.24 8.17 1f0xB1 VAL 1531 HA 0.27 0.08 0.49 -0.75 4.13 4.22 1f0xB1 VAL 1531 HB 0.22 0.19 -0.04 -0.04 2.12 2.45 1f0xB1 VAL 1531 HG13 0.10 -0.00 -0.03 -0.04 0.97 1.01 1f0xB1 VAL 1531 HG23 0.24 0.02 0.01 -0.04 0.95 1.18 1f0xB1 GLY 1532 H 0.09 0.07 -0.08 -0.55 8.43 7.96 1f0xB1 GLY 1532 HA2 -0.10 0.04 0.28 -0.51 4.01 3.72 1f0xB1 GLY 1532 HA3 0.04 0.12 0.26 -0.51 4.01 3.92 1f0xB1 HIS 1533 H 0.06 0.51 0.29 -0.55 8.41 8.73 1f0xB1 HIS 1533 HA 0.08 0.10 0.90 -0.75 4.63 4.95 1f0xB1 HIS 1533 HB2 0.05 -0.03 0.04 -0.04 3.26 3.28 1f0xB1 HIS 1533 HB3 0.03 0.01 0.17 -0.04 3.20 3.37 1f0xB1 HIS 1533 HD2 0.03 0.14 -0.12 -0.04 6.97 6.97 1f0xB1 HIS 1533 HE1 0.10 0.08 -0.13 -0.04 7.75 7.76 1f0xB1 LEU 1534 H 0.12 0.42 0.17 -0.55 8.37 8.53 1f0xB1 LEU 1534 HA -0.01 0.21 0.99 -0.75 4.35 4.79 1f0xB1 LEU 1534 HB2 -0.04 0.05 0.09 -0.04 1.64 1.70 1f0xB1 LEU 1534 HB3 -0.26 0.00 0.09 -0.04 1.64 1.43 1f0xB1 LEU 1534 HG 0.08 -0.01 -0.16 -0.04 1.64 1.52 1f0xB1 LEU 1534 HD13 0.06 -0.01 0.02 -0.04 0.93 0.97 1f0xB1 LEU 1534 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1f0xB1 TYR 1535 H 0.23 0.40 0.05 -0.55 8.29 8.42 1f0xB1 TYR 1535 HA 0.12 0.17 0.90 -0.75 4.56 4.99 1f0xB1 TYR 1535 HB2 0.14 -0.09 0.01 -0.04 3.06 3.08 1f0xB1 TYR 1535 HB3 0.19 0.09 -0.03 -0.04 2.98 3.19 1f0xB1 TYR 1535 HD2 0.20 0.05 0.04 -0.04 7.15 7.41 1f0xB1 TYR 1535 HE2 0.07 -0.04 -0.04 -0.04 6.85 6.80 1f0xB1 LYS 1536 H 0.23 0.09 0.05 -0.55 8.42 8.24 1f0xB1 LYS 1536 HA 0.13 0.25 0.30 -0.75 4.32 4.24 1f0xB1 LYS 1536 HB2 0.11 -0.02 0.06 -0.04 1.87 1.98 1f0xB1 LYS 1536 HB3 0.14 -0.10 0.10 -0.04 1.79 1.90 1f0xB1 LYS 1536 HG2 0.08 -0.05 -0.28 -0.04 1.46 1.17 1f0xB1 LYS 1536 HG3 0.08 0.20 0.01 -0.04 1.46 1.71 1f0xB1 LYS 1536 HD2 0.07 0.01 0.01 -0.04 1.69 1.75 1f0xB1 LYS 1536 HD3 0.07 -0.09 -0.01 -0.04 1.68 1.61 1f0xB1 LYS 1536 HE2 0.05 -0.08 -0.01 -0.04 2.99 2.91 1f0xB1 LYS 1536 HE3 0.05 0.11 0.01 -0.04 2.99 3.12 1f0xB1 ALA 1537 H 0.12 0.70 0.32 -0.55 8.40 8.99 1f0xB1 ALA 1537 HA 0.09 0.04 0.56 -0.75 4.34 4.28 1f0xB1 ALA 1537 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 1f0xB1 PRO 1538 HA 0.01 0.10 0.50 -0.51 4.44 4.54 1f0xB1 PRO 1538 HB2 -0.02 -0.13 0.05 -0.04 2.28 2.14 1f0xB1 PRO 1538 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 1f0xB1 PRO 1538 HG2 -0.02 0.01 0.12 -0.04 2.03 2.09 1f0xB1 PRO 1538 HG3 -0.05 0.11 0.11 -0.04 2.03 2.16 1f0xB1 PRO 1538 HD2 -0.00 0.02 0.25 -0.04 3.68 3.90 1f0xB1 PRO 1538 HD3 0.04 0.35 0.30 -0.04 3.65 4.29 1f0xB1 GLU 1539 H 0.01 0.18 0.18 -0.55 8.60 8.42 1f0xB1 GLU 1539 HA 0.02 0.12 0.27 -0.75 4.29 3.94 1f0xB1 GLU 1539 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 1f0xB1 GLU 1539 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1f0xB1 GLU 1539 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1f0xB1 GLU 1539 HG3 0.02 -0.02 -0.13 -0.04 2.34 2.17 1f0xB1 THR 1540 H -0.01 0.08 -0.21 -0.55 8.28 7.59 1f0xB1 THR 1540 HA -0.00 0.08 0.46 -0.75 4.39 4.17 1f0xB1 THR 1540 HB -0.02 0.05 0.08 -0.04 4.32 4.39 1f0xB1 THR 1540 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1f0xB1 LEU 1541 H -0.08 0.27 -0.15 -0.55 8.37 7.87 1f0xB1 LEU 1541 HA -0.19 0.11 0.47 -0.75 4.35 3.99 1f0xB1 LEU 1541 HB2 -0.14 0.06 0.15 -0.04 1.64 1.67 1f0xB1 LEU 1541 HB3 -0.53 0.02 -0.12 -0.04 1.64 0.97 1f0xB1 LEU 1541 HG -0.12 -0.02 -0.02 -0.04 1.64 1.44 1f0xB1 LEU 1541 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1f0xB1 LEU 1541 HD23 -0.19 0.04 -0.02 -0.04 0.89 0.68 1f0xB1 GLN 1542 H -0.09 0.43 -0.19 -0.55 8.47 8.08 1f0xB1 GLN 1542 HA -0.01 0.09 0.32 -0.75 4.36 4.00 1f0xB1 GLN 1542 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1f0xB1 GLN 1542 HB3 0.06 -0.01 -0.08 -0.04 2.02 1.95 1f0xB1 GLN 1542 HG2 0.10 0.05 -0.00 -0.04 2.40 2.51 1f0xB1 GLN 1542 HG3 0.05 -0.02 -0.10 -0.04 2.39 2.28 1f0xB1 GLN 1542 HE21 0.05 -0.12 0.00 -0.04 6.97 6.86 1f0xB1 GLN 1542 HE22 0.06 0.22 0.05 -0.04 7.69 7.98 1f0xB1 LYS 1543 H 0.00 0.53 -0.29 -0.55 8.42 8.11 1f0xB1 LYS 1543 HA 0.06 0.01 0.47 -0.75 4.32 4.10 1f0xB1 LYS 1543 HB2 0.05 0.12 0.09 -0.04 1.87 2.09 1f0xB1 LYS 1543 HB3 0.06 -0.07 0.01 -0.04 1.79 1.74 1f0xB1 LYS 1543 HG2 0.03 0.65 0.15 -0.04 1.46 2.25 1f0xB1 LYS 1543 HG3 0.03 -0.10 -0.02 -0.04 1.46 1.33 1f0xB1 LYS 1543 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.61 1f0xB1 LYS 1543 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1f0xB1 LYS 1543 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1f0xB1 LYS 1543 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 1f0xB1 PHE 1544 H 0.10 0.44 -0.15 -0.55 8.34 8.18 1f0xB1 PHE 1544 HA 0.00 -0.01 0.43 -0.75 4.62 4.29 1f0xB1 PHE 1544 HB2 -0.06 0.01 0.12 -0.04 3.15 3.19 1f0xB1 PHE 1544 HB3 -0.18 0.11 0.17 -0.04 3.06 3.13 1f0xB1 PHE 1544 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.17 1f0xB1 PHE 1544 HE2 0.03 0.23 -0.48 -0.04 7.38 7.11 1f0xB1 PHE 1544 HZ -0.01 0.01 -0.48 -0.04 7.32 6.79 1f0xB1 TYR 1545 H -0.03 0.70 -0.16 -0.55 8.29 8.25 1f0xB1 TYR 1545 HA -0.17 0.02 0.30 -0.75 4.56 3.95 1f0xB1 TYR 1545 HB2 0.05 0.09 0.13 -0.04 3.06 3.28 1f0xB1 TYR 1545 HB3 0.01 0.02 -0.02 -0.04 2.98 2.95 1f0xB1 TYR 1545 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 1f0xB1 TYR 1545 HE2 0.14 0.05 -0.13 -0.04 6.85 6.87 1f0xB1 ARG 1546 H 0.12 0.53 -0.18 -0.55 8.46 8.38 1f0xB1 ARG 1546 HA 0.09 0.08 0.26 -0.75 4.34 4.01 1f0xB1 ARG 1546 HB2 0.11 0.13 0.12 -0.04 1.90 2.22 1f0xB1 ARG 1546 HB3 0.07 0.01 0.11 -0.04 1.80 1.95 1f0xB1 ARG 1546 HG2 0.06 -0.04 -0.14 -0.04 1.67 1.51 1f0xB1 ARG 1546 HG3 0.10 -0.06 0.04 -0.04 1.67 1.71 1f0xB1 ARG 1546 HD2 0.14 0.07 0.00 -0.04 3.22 3.38 1f0xB1 ARG 1546 HD3 0.08 -0.04 -0.02 -0.04 3.22 3.20 1f0xB1 GLU 1547 H 0.02 0.63 -0.15 -0.55 8.60 8.55 1f0xB1 GLU 1547 HA 0.01 -0.06 0.42 -0.75 4.29 3.91 1f0xB1 GLU 1547 HB2 0.03 -0.05 0.10 -0.04 2.09 2.12 1f0xB1 GLU 1547 HB3 -0.01 0.17 0.12 -0.04 1.99 2.22 1f0xB1 GLU 1547 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1f0xB1 GLU 1547 HG3 -0.04 0.03 -0.27 -0.04 2.34 2.02 1f0xB1 ASN 1548 H -0.14 0.46 -0.36 -0.55 8.53 7.94 1f0xB1 ASN 1548 HA -0.14 -0.04 0.63 -0.75 4.76 4.46 1f0xB1 ASN 1548 HB2 -0.24 0.18 0.12 -0.04 2.88 2.90 1f0xB1 ASN 1548 HB3 -0.20 -0.05 -0.17 -0.04 2.79 2.33 1f0xB1 ASN 1548 HD21 -1.61 0.02 -0.21 -0.04 7.03 5.19 1f0xB1 ASN 1548 HD22 -0.74 0.01 -0.16 -0.04 7.74 6.81 1f0xB1 ASP 1549 H -0.02 0.57 -0.12 -0.55 8.40 8.28 1f0xB1 ASP 1549 HA 0.00 0.11 0.87 -0.75 4.63 4.86 1f0xB1 ASP 1549 HB2 -0.03 0.26 0.10 -0.04 2.71 3.00 1f0xB1 ASP 1549 HB3 0.00 0.18 0.21 -0.04 2.70 3.05 1f0xB1 PRO 1550 HA 0.05 0.12 0.52 -0.51 4.44 4.62 1f0xB1 PRO 1550 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.17 1f0xB1 PRO 1550 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1f0xB1 PRO 1550 HG2 0.02 0.06 -0.29 -0.04 2.03 1.78 1f0xB1 PRO 1550 HG3 0.01 -0.17 -0.09 -0.04 2.03 1.75 1f0xB1 PRO 1550 HD2 0.01 0.33 -0.03 -0.04 3.68 3.95 1f0xB1 PRO 1550 HD3 0.01 0.26 -0.28 -0.04 3.65 3.59 1f0xB1 THR 1551 H 0.03 0.19 -0.26 -0.55 8.28 7.69 1f0xB1 THR 1551 HA 0.04 0.12 0.66 -0.75 4.39 4.46 1f0xB1 THR 1551 HB 0.02 -0.00 0.10 -0.04 4.32 4.40 1f0xB1 THR 1551 HG23 0.01 0.03 -0.06 -0.04 1.22 1.17 1f0xB1 ASN 1552 H 0.06 0.55 -0.37 -0.55 8.53 8.23 1f0xB1 ASN 1552 HA 0.08 0.20 0.28 -0.75 4.76 4.57 1f0xB1 ASN 1552 HB2 0.21 -0.57 -0.22 -0.04 2.88 2.27 1f0xB1 ASN 1552 HB3 0.18 0.10 0.04 -0.04 2.79 3.06 1f0xB1 ASN 1552 HD21 0.02 0.49 -0.18 -0.04 7.03 7.31 1f0xB1 ASN 1552 HD22 0.11 0.40 -0.28 -0.04 7.74 7.93 1f0xB1 SER 1553 H 0.03 0.01 -0.22 -0.55 8.46 7.74 1f0xB1 SER 1553 HA 0.03 0.26 0.84 -0.75 4.49 4.87 1f0xB1 SER 1553 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.84 1f0xB1 SER 1553 HB3 -0.01 0.12 0.13 -0.04 3.93 4.13 1f0xB1 MET 1554 H 0.01 0.16 -0.18 -0.55 8.47 7.91 1f0xB1 MET 1554 HA -0.02 0.27 1.09 -0.75 4.52 5.12 1f0xB1 MET 1554 HB2 -0.02 0.01 0.14 -0.04 2.15 2.23 1f0xB1 MET 1554 HB3 -0.02 0.37 0.10 -0.04 2.03 2.43 1f0xB1 MET 1554 HG2 -0.01 0.03 -0.22 -0.04 2.63 2.39 1f0xB1 MET 1554 HG3 -0.00 -0.15 -0.20 -0.04 2.56 2.17 1f0xB1 MET 1554 HE3 0.01 0.02 -0.30 -0.04 2.10 1.79 1f0xB1 ASN 1555 H -0.02 0.44 0.17 -0.55 8.53 8.57 1f0xB1 ASN 1555 HA 0.04 -0.07 0.21 -0.75 4.76 4.19 1f0xB1 ASN 1555 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.76 1f0xB1 ASN 1555 HB3 -0.07 0.15 0.04 -0.04 2.79 2.87 1f0xB1 ASN 1555 HD21 -0.02 0.17 0.16 -0.04 7.03 7.29 1f0xB1 ASN 1555 HD22 -0.07 0.46 0.23 -0.04 7.74 8.32 1f0xB1 PRO 1556 HA 0.07 0.12 0.17 -0.51 4.44 4.29 1f0xB1 PRO 1556 HB2 0.25 -0.11 0.04 -0.04 2.28 2.42 1f0xB1 PRO 1556 HB3 0.12 0.15 -0.10 -0.04 2.02 2.14 1f0xB1 PRO 1556 HG2 0.15 -0.02 -0.08 -0.04 2.03 2.04 1f0xB1 PRO 1556 HG3 0.08 0.12 -0.33 -0.04 2.03 1.85 1f0xB1 PRO 1556 HD2 0.17 0.03 -0.09 -0.04 3.68 3.75 1f0xB1 PRO 1556 HD3 0.02 0.00 -0.18 -0.04 3.65 3.45 1f0xB1 GLY 1557 H 0.25 0.02 -0.08 -0.55 8.43 8.07 1f0xB1 GLY 1557 HA2 0.05 0.39 0.31 -0.51 4.01 4.24 1f0xB1 GLY 1557 HA3 0.07 -0.08 0.21 -0.51 4.01 3.70 1f0xB1 ILE 1558 H 0.07 0.33 -0.41 -0.55 8.25 7.69 1f0xB1 ILE 1558 HA -0.41 -0.00 0.29 -0.75 4.18 3.30 1f0xB1 ILE 1558 HB -0.17 0.14 0.07 -0.04 1.89 1.89 1f0xB1 ILE 1558 HG12 -0.05 0.04 0.03 -0.04 1.49 1.47 1f0xB1 ILE 1558 HG13 -0.16 0.16 0.12 -0.04 1.21 1.28 1f0xB1 ILE 1558 HG23 -0.09 -0.04 -0.08 -0.04 0.93 0.68 1f0xB1 ILE 1558 HD13 -0.34 -0.05 -0.01 -0.04 0.88 0.44 1f0xB1 GLY 1559 H -0.01 0.89 0.34 -0.55 8.43 9.11 1f0xB1 GLY 1559 HA2 0.15 0.24 0.36 -0.51 4.01 4.25 1f0xB1 GLY 1559 HA3 0.19 -0.00 0.52 -0.51 4.01 4.21 1f0xB1 LYS 1560 H 0.12 0.18 -0.01 -0.55 8.42 8.16 1f0xB1 LYS 1560 HA 0.09 0.04 0.30 -0.75 4.32 3.99 1f0xB1 LYS 1560 HB2 0.09 0.05 -0.13 -0.04 1.87 1.83 1f0xB1 LYS 1560 HB3 0.05 -0.05 0.15 -0.04 1.79 1.90 1f0xB1 LYS 1560 HG2 0.08 0.04 -0.08 -0.04 1.46 1.46 1f0xB1 LYS 1560 HG3 0.11 -0.02 -0.50 -0.04 1.46 1.00 1f0xB1 LYS 1560 HD2 0.09 -0.08 -0.24 -0.04 1.69 1.41 1f0xB1 LYS 1560 HD3 0.07 -0.03 -0.10 -0.04 1.68 1.58 1f0xB1 LYS 1560 HE2 0.05 -0.04 -0.63 -0.04 2.99 2.34 1f0xB1 LYS 1560 HE3 0.06 -0.07 -0.14 -0.04 2.99 2.81 1f0xB1 THR 1561 H 0.07 0.36 -0.34 -0.55 8.28 7.82 1f0xB1 THR 1561 HA -0.01 0.11 0.81 -0.75 4.39 4.54 1f0xB1 THR 1561 HB 0.03 -0.11 0.14 -0.04 4.32 4.34 1f0xB1 THR 1561 HG23 0.10 -0.01 -0.13 -0.04 1.22 1.14 1f0xB1 SER 1562 H -0.17 0.11 0.11 -0.55 8.46 7.96 1f0xB1 SER 1562 HA -0.37 -0.02 0.42 -0.75 4.49 3.76 1f0xB1 SER 1562 HB2 -1.20 -0.02 0.10 -0.04 3.95 2.79 1f0xB1 SER 1562 HB3 -0.59 0.12 0.10 -0.04 3.93 3.52 1f0xB1 LYS 1563 H -0.25 0.09 0.15 -0.55 8.42 7.86 1f0xB1 LYS 1563 HA -0.05 0.16 0.48 -0.75 4.32 4.15 1f0xB1 LYS 1563 HB2 -0.22 0.00 0.08 -0.04 1.87 1.69 1f0xB1 LYS 1563 HB3 -0.26 -0.07 0.11 -0.04 1.79 1.52 1f0xB1 LYS 1563 HG2 -0.61 -0.08 0.01 -0.04 1.46 0.74 1f0xB1 LYS 1563 HG3 -0.16 0.07 -0.04 -0.04 1.46 1.29 1f0xB1 LYS 1563 HD2 -0.21 0.07 -0.00 -0.04 1.69 1.50 1f0xB1 LYS 1563 HD3 -0.35 0.01 -0.03 -0.04 1.68 1.28 1f0xB1 LYS 1563 HE2 -0.32 -0.02 0.00 -0.04 2.99 2.62 1f0xB1 LYS 1563 HE3 -0.29 -0.02 0.00 -0.04 2.99 2.64 1f0xB1 ARG 1564 H -0.28 0.01 -0.28 -0.55 8.46 7.36 1f0xB1 ARG 1564 HA 0.06 0.04 0.83 -0.75 4.34 4.52 1f0xB1 ARG 1564 HB2 -0.05 0.05 -0.05 -0.04 1.90 1.80 1f0xB1 ARG 1564 HB3 0.23 0.06 0.00 -0.04 1.80 2.05 1f0xB1 ARG 1564 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 1f0xB1 ARG 1564 HG3 -0.18 -0.16 -0.02 -0.04 1.67 1.28 1f0xB1 ARG 1564 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1f0xB1 ARG 1564 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12 1f0xB1 LYS 1565 H 0.15 0.00 0.13 -0.55 8.42 8.14 1f0xB1 LYS 1565 HA 0.16 0.22 0.30 -0.75 4.32 4.25 1f0xB1 LYS 1565 HB2 0.08 -0.00 0.09 -0.04 1.87 1.99 1f0xB1 LYS 1565 HB3 0.11 -0.07 0.08 -0.04 1.79 1.87 1f0xB1 LYS 1565 HG2 0.05 -0.02 -0.17 -0.04 1.46 1.28 1f0xB1 LYS 1565 HG3 0.07 0.10 0.10 -0.04 1.46 1.69 1f0xB1 LYS 1565 HD2 0.03 0.03 -0.02 -0.04 1.69 1.68 1f0xB1 LYS 1565 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1f0xB1 LYS 1565 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1f0xB1 LYS 1565 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.96 1f0xB1 ASN 1566 H 0.14 0.60 0.16 -0.55 8.53 8.89 1f0xB1 ASN 1566 HA 0.09 0.04 0.37 -0.75 4.76 4.51 1f0xB1 ASN 1566 HB2 -0.06 0.07 -0.15 -0.04 2.88 2.70 1f0xB1 ASN 1566 HB3 -0.21 -0.04 0.23 -0.04 2.79 2.73 1f0xB1 ASN 1566 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1f0xB1 ASN 1566 HD22 -0.01 -0.01 -0.11 -0.04 7.74 7.56 1f0xB1 TRP 1567 H 0.34 0.11 -0.22 -0.55 7.97 7.66 1f0xB1 TRP 1567 HA 0.03 0.07 0.27 -0.75 4.62 4.24 1f0xB1 TRP 1567 HB2 0.04 0.05 -0.03 -0.04 3.23 3.24 1f0xB1 TRP 1567 HB3 0.03 -0.08 0.08 -0.04 3.23 3.22 1f0xB1 TRP 1567 HD1 0.02 0.17 -1.02 -0.04 7.22 6.35 1f0xB1 TRP 1567 HE1 0.01 -0.03 -0.20 -0.04 10.20 9.95 1f0xB1 TRP 1567 HE3 0.02 -0.02 0.03 -0.04 7.59 7.59 1f0xB1 TRP 1567 HZ2 0.01 -0.04 -0.03 -0.04 7.44 7.34 1f0xB1 TRP 1567 HZ3 0.02 -0.04 0.01 -0.04 7.13 7.07 1f0xB1 TRP 1567 HH2 0.01 -0.05 -0.00 -0.04 7.19 7.11