============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 3 1.000 28.561 33.986 18.900 -99.200 -91.000 HIS 17 0.900 29.857 42.395 5.259 -99.200 -91.000 HIS 21 0.900 36.307 35.591 0.710 -99.200 -91.000 PHE 24 1.000 41.493 25.746 9.753 -99.200 -91.000 TYR 31 0.840 50.752 15.870 11.245 -99.200 -91.000 HIS 33 0.900 43.301 20.993 18.002 -99.200 -91.000 HIS 36 0.900 43.784 22.892 14.904 -99.200 -91.000 PHE 44 1.000 37.277 25.557 4.600 -99.200 -91.000 TYR 50 0.840 24.680 32.561 5.810 -99.200 -91.000 PHE 58 1.000 48.743 25.931 5.151 -99.200 -91.000 TYR 70 0.840 54.422 20.500 11.962 -99.200 -91.000 TRP 80 1.040 39.526 11.863 5.666 -99.200 -91.000 TRP6 80 1.020 38.715 11.973 7.888 -99.200 -91.000 PHE 83 1.000 33.785 21.294 5.575 -99.200 -91.000 HIS 84 0.900 36.153 20.510 -2.335 -99.200 -91.000 TRP 85 1.040 42.012 25.589 -0.703 -99.200 -91.000 TRP6 85 1.020 42.465 23.432 0.148 -99.200 -91.000 TYR 91 0.840 51.445 28.933 1.753 -99.200 -91.000 TYR 95 0.840 48.437 38.145 2.153 -99.200 -91.000 PHE 96 1.000 56.480 37.091 5.785 -99.200 -91.000 HIS 100 0.900 59.728 46.689 4.790 -99.200 -91.000 TYR 102 0.840 48.902 48.347 4.280 -99.200 -91.000 TYR 113 0.840 58.400 53.070 19.859 -99.200 -91.000 TYR 125 0.840 61.303 51.064 30.348 -99.200 -91.000 TYR 138 0.840 66.262 53.226 23.463 -99.200 -91.000 PHE 150 1.000 60.616 48.255 9.618 -99.200 -91.000 PHE 158 1.000 69.620 47.704 15.349 -99.200 -91.000 PHE 175 1.000 40.717 46.624 25.913 -99.200 -91.000 TYR 184 0.840 57.599 43.727 10.278 -99.200 -91.000 PHE 188 1.000 70.010 37.966 11.727 -99.200 -91.000 HIS 191 0.900 58.243 31.708 6.127 -99.200 -91.000 HIS 192 0.900 56.755 27.580 6.305 -99.200 -91.000 TRP 198 1.040 60.811 38.908 3.882 -99.200 -91.000 TRP6 198 1.020 60.453 41.236 3.983 -99.200 -91.000 TYR 201 0.840 60.982 35.831 9.378 -99.200 -91.000 TYR 204 0.840 47.041 36.809 15.832 -99.200 -91.000 PHE 206 1.000 51.882 45.458 10.654 -99.200 -91.000 HIS 208 0.900 44.155 36.317 11.601 -99.200 -91.000 HIS 219 0.900 30.451 38.302 8.390 -99.200 -91.000 PHE 226 1.000 43.748 34.450 18.973 -99.200 -91.000 TYR 233 0.840 40.925 42.080 12.758 -99.200 -91.000 TRP 235 1.040 45.883 51.864 16.974 -99.200 -91.000 TRP6 235 1.020 47.987 51.461 15.969 -99.200 -91.000 HIS 245 0.900 37.917 47.828 10.756 -99.200 -91.000 TYR 249 0.840 31.230 39.674 14.246 -99.200 -91.000 PHE 251 1.000 34.814 29.546 17.130 -99.200 -91.000 TYR 258 0.840 38.216 10.603 31.014 -99.200 -91.000 HIS 274 0.900 56.020 9.596 26.903 -99.200 -91.000 TRP 278 1.040 52.704 15.562 14.987 -99.200 -91.000 TRP6 278 1.020 51.821 17.337 16.271 -99.200 -91.000 TYR 294 0.840 35.925 8.699 16.054 -99.200 -91.000 PHE 302 1.000 32.348 16.282 18.846 -99.200 -91.000 TYR 349 0.840 30.571 -30.080 11.371 -99.200 -91.000 HIS 361 0.900 23.246 -3.362 8.989 -99.200 -91.000 PHE 374 1.000 29.500 -24.998 12.505 -99.200 -91.000 TRP 379 1.040 40.415 -20.276 16.636 -99.200 -91.000 TRP6 379 1.020 41.885 -21.040 18.317 -99.200 -91.000 PHE 385 1.000 32.904 -23.010 29.157 -99.200 -91.000 TYR 393 0.840 28.089 -16.134 31.021 -99.200 -91.000 TYR 408 0.840 24.565 -26.353 12.069 -99.200 -91.000 PHE 427 1.000 37.387 -31.602 24.504 -99.200 -91.000 TYR 430 0.840 26.519 -30.479 14.556 -99.200 -91.000 HIS 439 0.900 32.065 -12.774 19.236 -99.200 -91.000 TRP 440 1.040 30.303 -19.102 14.939 -99.200 -91.000 TRP6 440 1.020 31.152 -20.123 12.984 -99.200 -91.000 HIS 445 0.900 37.415 -23.435 7.046 -99.200 -91.000 TYR 454 0.840 44.396 2.007 19.084 -99.200 -91.000 PHE 458 1.000 46.729 12.634 28.412 -99.200 -91.000 PHE 469 1.000 51.066 16.655 28.612 -99.200 -91.000 PHE 484 1.000 43.371 -17.678 15.831 -99.200 -91.000 PHE 498 1.000 35.368 -4.903 6.941 -99.200 -91.000 PHE 500 1.000 36.424 -7.154 13.436 -99.200 -91.000 TYR 505 0.840 30.248 -0.004 14.951 -99.200 -91.000 PHE 506 1.000 37.244 -4.325 16.594 -99.200 -91.000 HIS 512 0.900 52.171 -0.350 13.350 -99.200 -91.000 PHE 520 1.000 41.094 -6.165 10.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zjwA1 THR 8 HA -0.01 -0.11 0.20 -0.75 4.39 3.71 1zjwA1 THR 8 HB -0.01 0.03 0.02 -0.04 4.32 4.32 1zjwA1 THR 8 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1zjwA1 ASN 9 H -0.03 0.15 0.20 -0.55 8.53 8.31 1zjwA1 ASN 9 HA 0.05 0.20 0.63 -0.75 4.76 4.89 1zjwA1 ASN 9 HB2 0.04 0.11 0.26 -0.04 2.88 3.26 1zjwA1 ASN 9 HB3 -0.01 0.19 0.04 -0.04 2.79 2.97 1zjwA1 ASN 9 HD21 -0.12 0.03 -0.06 -0.04 7.03 6.84 1zjwA1 ASN 9 HD22 -0.07 0.16 -0.12 -0.04 7.74 7.66 1zjwA1 PHE 10 H 0.39 0.28 0.20 -0.55 8.34 8.66 1zjwA1 PHE 10 HA -0.03 0.10 0.32 -0.75 4.62 4.26 1zjwA1 PHE 10 HB2 -0.01 0.05 0.10 -0.04 3.15 3.24 1zjwA1 PHE 10 HB3 -0.00 0.02 0.16 -0.04 3.06 3.20 1zjwA1 PHE 10 HD2 0.01 0.06 0.00 -0.04 7.28 7.31 1zjwA1 PHE 10 HE2 0.11 0.00 -0.18 -0.04 7.38 7.27 1zjwA1 PHE 10 HZ 0.17 0.35 -0.16 -0.04 7.32 7.64 1zjwA1 ILE 11 H -0.67 0.10 -0.32 -0.55 8.25 6.81 1zjwA1 ILE 11 HA -0.58 0.14 0.49 -0.75 4.18 3.47 1zjwA1 ILE 11 HB -0.45 0.00 -0.00 -0.04 1.89 1.40 1zjwA1 ILE 11 HG12 -0.82 0.04 -0.15 -0.04 1.49 0.52 1zjwA1 ILE 11 HG13 -1.93 -0.09 -0.11 -0.04 1.21 -0.96 1zjwA1 ILE 11 HG23 -0.33 0.02 -0.18 -0.04 0.93 0.40 1zjwA1 ILE 11 HD13 -0.24 0.02 -0.18 -0.04 0.88 0.44 1zjwA1 ARG 12 H -0.20 0.10 -0.08 -0.55 8.46 7.73 1zjwA1 ARG 12 HA -0.19 0.09 0.42 -0.75 4.34 3.91 1zjwA1 ARG 12 HB2 -0.04 -0.16 0.16 -0.04 1.90 1.82 1zjwA1 ARG 12 HB3 0.06 0.08 0.02 -0.04 1.80 1.92 1zjwA1 ARG 12 HG2 0.17 0.07 0.02 -0.04 1.67 1.88 1zjwA1 ARG 12 HG3 -0.08 -0.07 -0.01 -0.04 1.67 1.46 1zjwA1 ARG 12 HD2 -0.03 -0.06 -0.02 -0.04 3.22 3.06 1zjwA1 ARG 12 HD3 0.03 0.09 -0.00 -0.04 3.22 3.30 1zjwA1 GLN 13 H -0.09 0.36 -0.38 -0.55 8.47 7.82 1zjwA1 GLN 13 HA -0.01 0.07 0.44 -0.75 4.36 4.10 1zjwA1 GLN 13 HB2 -0.00 0.09 0.08 -0.04 2.15 2.27 1zjwA1 GLN 13 HB3 0.00 -0.00 -0.04 -0.04 2.02 1.94 1zjwA1 GLN 13 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 1zjwA1 GLN 13 HG3 0.00 -0.03 -0.06 -0.04 2.39 2.27 1zjwA1 GLN 13 HE21 0.04 -0.01 -0.15 -0.04 6.97 6.81 1zjwA1 GLN 13 HE22 0.02 0.00 -0.20 -0.04 7.69 7.48 1zjwA1 ILE 14 H -0.17 0.34 -0.19 -0.55 8.25 7.68 1zjwA1 ILE 14 HA -0.08 0.03 0.44 -0.75 4.18 3.82 1zjwA1 ILE 14 HB -0.43 0.10 0.19 -0.04 1.89 1.71 1zjwA1 ILE 14 HG12 -0.09 -0.02 0.03 -0.04 1.49 1.37 1zjwA1 ILE 14 HG13 -0.09 0.09 0.09 -0.04 1.21 1.26 1zjwA1 ILE 14 HG23 -0.42 -0.00 -0.16 -0.04 0.93 0.30 1zjwA1 ILE 14 HD13 -0.32 -0.03 -0.04 -0.04 0.88 0.45 1zjwA1 ILE 15 H -0.29 0.48 -0.18 -0.55 8.25 7.70 1zjwA1 ILE 15 HA -0.28 0.03 0.33 -0.75 4.18 3.51 1zjwA1 ILE 15 HB -0.45 0.09 0.13 -0.04 1.89 1.62 1zjwA1 ILE 15 HG12 -1.38 -0.02 -0.05 -0.04 1.49 -0.00 1zjwA1 ILE 15 HG13 -0.65 0.09 0.01 -0.04 1.21 0.62 1zjwA1 ILE 15 HG23 -0.71 0.00 -0.16 -0.04 0.93 0.03 1zjwA1 ILE 15 HD13 -0.59 -0.03 -0.12 -0.04 0.88 0.11 1zjwA1 ASP 16 H -0.04 0.56 -0.17 -0.55 8.40 8.20 1zjwA1 ASP 16 HA 0.10 0.03 0.34 -0.75 4.63 4.35 1zjwA1 ASP 16 HB2 0.02 0.12 0.19 -0.04 2.71 2.99 1zjwA1 ASP 16 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.65 1zjwA1 GLU 17 H -0.01 0.53 -0.21 -0.55 8.60 8.37 1zjwA1 GLU 17 HA 0.02 -0.01 0.48 -0.75 4.29 4.02 1zjwA1 GLU 17 HB2 0.00 0.13 0.17 -0.04 2.09 2.36 1zjwA1 GLU 17 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1zjwA1 GLU 17 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 1zjwA1 GLU 17 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1zjwA1 ASP 18 H 0.04 0.54 -0.19 -0.55 8.40 8.24 1zjwA1 ASP 18 HA 0.05 -0.01 0.49 -0.75 4.63 4.41 1zjwA1 ASP 18 HB2 0.22 0.15 0.11 -0.04 2.71 3.15 1zjwA1 ASP 18 HB3 0.28 -0.07 -0.04 -0.04 2.70 2.84 1zjwA1 LEU 19 H 0.06 0.47 -0.21 -0.55 8.37 8.15 1zjwA1 LEU 19 HA 0.09 0.22 0.46 -0.75 4.35 4.36 1zjwA1 LEU 19 HB2 0.08 0.09 0.15 -0.04 1.64 1.92 1zjwA1 LEU 19 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 1zjwA1 LEU 19 HG 0.10 0.01 -0.09 -0.04 1.64 1.62 1zjwA1 LEU 19 HD13 0.11 0.04 -0.32 -0.04 0.93 0.72 1zjwA1 LEU 19 HD23 0.18 -0.01 -0.17 -0.04 0.89 0.85 1zjwA1 ALA 20 H 0.04 0.53 -0.01 -0.55 8.40 8.41 1zjwA1 ALA 20 HA 0.02 0.04 0.43 -0.75 4.34 4.08 1zjwA1 ALA 20 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 1zjwA1 SER 21 H 0.02 0.58 -0.00 -0.55 8.46 8.52 1zjwA1 SER 21 HA 0.00 0.01 0.40 -0.75 4.49 4.15 1zjwA1 SER 21 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 1zjwA1 SER 21 HB3 0.01 0.01 0.16 -0.04 3.93 4.06 1zjwA1 GLY 22 H 0.02 0.24 -0.88 -0.55 8.43 7.26 1zjwA1 GLY 22 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 1zjwA1 GLY 22 HA3 -0.00 0.04 0.54 -0.51 4.01 4.08 1zjwA1 LYS 23 H -0.03 0.13 -0.13 -0.55 8.42 7.84 1zjwA1 LYS 23 HA -0.14 0.03 0.39 -0.75 4.32 3.84 1zjwA1 LYS 23 HB2 -0.09 -0.04 0.08 -0.04 1.87 1.78 1zjwA1 LYS 23 HB3 -0.11 -0.03 0.14 -0.04 1.79 1.75 1zjwA1 LYS 23 HG2 -0.77 0.01 -0.13 -0.04 1.46 0.53 1zjwA1 LYS 23 HG3 -0.24 -0.00 0.07 -0.04 1.46 1.25 1zjwA1 LYS 23 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 1zjwA1 LYS 23 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1zjwA1 LYS 23 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.91 1zjwA1 LYS 23 HE3 -0.10 0.01 0.01 -0.04 2.99 2.88 1zjwA1 HIS 24 H 0.02 0.47 -0.15 -0.55 8.41 8.21 1zjwA1 HIS 24 HA 0.02 0.16 0.78 -0.75 4.63 4.84 1zjwA1 HIS 24 HB2 0.08 -0.06 -0.17 -0.04 3.26 3.07 1zjwA1 HIS 24 HB3 0.06 0.08 0.09 -0.04 3.20 3.39 1zjwA1 HIS 24 HD2 0.11 -0.08 -0.12 -0.04 6.97 6.84 1zjwA1 HIS 24 HE1 -0.07 0.01 0.02 -0.04 7.75 7.66 1zjwA1 THR 25 H 0.14 0.09 0.18 -0.55 8.28 8.14 1zjwA1 THR 25 HA 0.07 0.22 0.84 -0.75 4.39 4.77 1zjwA1 THR 25 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 1zjwA1 THR 25 HG23 0.04 0.02 -0.17 -0.04 1.22 1.07 1zjwA1 THR 26 H 0.12 0.13 0.19 -0.55 8.28 8.16 1zjwA1 THR 26 HA 0.05 0.23 0.55 -0.75 4.39 4.47 1zjwA1 THR 26 HB 0.02 0.04 0.07 -0.04 4.32 4.41 1zjwA1 THR 26 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1zjwA1 VAL 27 H 0.01 0.32 0.15 -0.55 8.24 8.16 1zjwA1 VAL 27 HA -0.02 0.15 0.96 -0.75 4.13 4.47 1zjwA1 VAL 27 HB -0.17 -0.06 -0.02 -0.04 2.12 1.84 1zjwA1 VAL 27 HG13 -0.22 0.03 -0.21 -0.04 0.97 0.53 1zjwA1 VAL 27 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.71 1zjwA1 HIS 28 H 0.07 0.11 0.16 -0.55 8.41 8.20 1zjwA1 HIS 28 HA -0.04 0.36 1.00 -0.75 4.63 5.20 1zjwA1 HIS 28 HB2 -0.04 0.02 -0.15 -0.04 3.26 3.05 1zjwA1 HIS 28 HB3 -0.05 -0.07 0.21 -0.04 3.20 3.25 1zjwA1 HIS 28 HD2 -0.05 0.17 -0.16 -0.04 6.97 6.89 1zjwA1 HIS 28 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 1zjwA1 THR 29 H 0.05 0.63 0.36 -0.55 8.28 8.78 1zjwA1 THR 29 HA 0.04 0.20 0.99 -0.75 4.39 4.85 1zjwA1 THR 29 HB -0.04 -0.09 0.23 -0.04 4.32 4.37 1zjwA1 THR 29 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 1zjwA1 ARG 30 H -0.01 0.26 0.25 -0.55 8.46 8.40 1zjwA1 ARG 30 HA -0.12 0.16 0.60 -0.75 4.34 4.23 1zjwA1 ARG 30 HB2 -0.07 0.02 -0.02 -0.04 1.90 1.79 1zjwA1 ARG 30 HB3 -0.05 0.04 -0.42 -0.04 1.80 1.33 1zjwA1 ARG 30 HG2 -0.04 -0.02 -0.50 -0.04 1.67 1.07 1zjwA1 ARG 30 HG3 -0.11 -0.01 -0.25 -0.04 1.67 1.26 1zjwA1 ARG 30 HD2 -0.02 -0.01 -0.14 -0.04 3.22 3.01 1zjwA1 ARG 30 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.06 1zjwA1 PHE 31 H -0.03 0.72 0.24 -0.55 8.34 8.72 1zjwA1 PHE 31 HA -0.02 0.17 0.84 -0.75 4.62 4.86 1zjwA1 PHE 31 HB2 0.05 0.02 0.02 -0.04 3.15 3.19 1zjwA1 PHE 31 HB3 0.07 0.01 0.22 -0.04 3.06 3.31 1zjwA1 PHE 31 HD2 0.04 0.05 -0.01 -0.04 7.28 7.32 1zjwA1 PHE 31 HE2 0.03 -0.05 -0.02 -0.04 7.38 7.30 1zjwA1 PHE 31 HZ -0.07 -0.13 -0.01 -0.04 7.32 7.07 1zjwA1 PRO 32 HA -0.36 0.60 0.94 -0.51 4.44 5.11 1zjwA1 PRO 32 HB2 0.04 -0.07 0.08 -0.04 2.28 2.28 1zjwA1 PRO 32 HB3 -0.05 0.02 -0.14 -0.04 2.02 1.80 1zjwA1 PRO 32 HG2 -0.02 -0.06 0.03 -0.04 2.03 1.94 1zjwA1 PRO 32 HG3 0.19 0.05 -0.04 -0.04 2.03 2.18 1zjwA1 PRO 32 HD2 -0.06 0.05 0.10 -0.04 3.68 3.73 1zjwA1 PRO 32 HD3 0.03 0.36 -0.10 -0.04 3.65 3.90 1zjwA1 PRO 33 HA -0.26 0.02 0.52 -0.51 4.44 4.21 1zjwA1 PRO 33 HB2 -0.31 0.05 -0.07 -0.04 2.28 1.91 1zjwA1 PRO 33 HB3 -0.64 -0.02 0.04 -0.04 2.02 1.36 1zjwA1 PRO 33 HG2 -0.48 -0.03 -0.04 -0.04 2.03 1.44 1zjwA1 PRO 33 HG3 -0.47 0.02 -0.04 -0.04 2.03 1.49 1zjwA1 PRO 33 HD2 -0.78 0.38 0.13 -0.04 3.68 3.36 1zjwA1 PRO 33 HD3 -2.17 0.04 -0.26 -0.04 3.65 1.22 1zjwA1 GLU 34 H -0.06 0.09 0.20 -0.55 8.60 8.28 1zjwA1 GLU 34 HA 0.06 0.13 0.62 -0.75 4.29 4.35 1zjwA1 GLU 34 HB2 0.03 0.01 0.14 -0.04 2.09 2.24 1zjwA1 GLU 34 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 1zjwA1 GLU 34 HG2 0.08 -0.01 -0.08 -0.04 2.34 2.29 1zjwA1 GLU 34 HG3 0.09 0.30 0.15 -0.04 2.34 2.84 1zjwA1 PRO 35 HA -0.03 0.17 0.61 -0.51 4.44 4.69 1zjwA1 PRO 35 HB2 -0.15 0.00 0.24 -0.04 2.28 2.33 1zjwA1 PRO 35 HB3 -0.11 0.06 0.00 -0.04 2.02 1.93 1zjwA1 PRO 35 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 1zjwA1 PRO 35 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 1zjwA1 PRO 35 HD2 0.15 0.13 -0.14 -0.04 3.68 3.78 1zjwA1 PRO 35 HD3 0.26 0.17 -0.00 -0.04 3.65 4.03 1zjwA1 ASN 36 H -0.14 0.50 -0.14 -0.55 8.53 8.20 1zjwA1 ASN 36 HA 0.06 0.27 0.94 -0.75 4.76 5.28 1zjwA1 ASN 36 HB2 0.02 0.13 0.19 -0.04 2.88 3.18 1zjwA1 ASN 36 HB3 0.03 -0.07 -0.21 -0.04 2.79 2.50 1zjwA1 ASN 36 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.91 1zjwA1 ASN 36 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 1zjwA1 GLY 37 H -0.91 0.20 0.05 -0.55 8.43 7.22 1zjwA1 GLY 37 HA2 -1.99 0.04 0.28 -0.51 4.01 1.83 1zjwA1 GLY 37 HA3 -0.72 0.13 0.57 -0.51 4.01 3.48 1zjwA1 TYR 38 H -1.69 0.12 0.12 -0.55 8.29 6.29 1zjwA1 TYR 38 HA -0.37 0.14 0.65 -0.75 4.56 4.22 1zjwA1 TYR 38 HB2 -0.07 0.01 0.07 -0.04 3.06 3.02 1zjwA1 TYR 38 HB3 -0.04 0.02 0.05 -0.04 2.98 2.97 1zjwA1 TYR 38 HD2 -0.74 -0.09 -0.07 -0.04 7.15 6.21 1zjwA1 TYR 38 HE2 -0.11 0.05 -0.08 -0.04 6.85 6.67 1zjwA1 LEU 39 H -0.05 0.12 0.14 -0.55 8.37 8.04 1zjwA1 LEU 39 HA -0.29 0.10 0.56 -0.75 4.35 3.96 1zjwA1 LEU 39 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 1zjwA1 LEU 39 HB3 0.09 0.04 -0.02 -0.04 1.64 1.71 1zjwA1 LEU 39 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 1zjwA1 LEU 39 HD13 -0.42 0.01 -0.04 -0.04 0.93 0.43 1zjwA1 LEU 39 HD23 0.10 0.02 0.01 -0.04 0.89 0.99 1zjwA1 HIS 40 H 0.60 0.10 0.25 -0.55 8.41 8.81 1zjwA1 HIS 40 HA 0.19 0.14 1.08 -0.75 4.63 5.29 1zjwA1 HIS 40 HB2 0.11 0.12 0.15 -0.04 3.26 3.61 1zjwA1 HIS 40 HB3 0.21 0.07 -0.09 -0.04 3.20 3.35 1zjwA1 HIS 40 HD2 0.18 0.00 -0.14 -0.04 6.97 6.97 1zjwA1 HIS 40 HE1 -0.42 0.03 0.02 -0.04 7.75 7.34 1zjwA1 ILE 41 H 0.20 0.76 0.27 -0.55 8.25 8.93 1zjwA1 ILE 41 HA 0.17 0.07 0.34 -0.75 4.18 4.01 1zjwA1 ILE 41 HB 0.02 0.14 0.09 -0.04 1.89 2.10 1zjwA1 ILE 41 HG12 0.03 0.04 -0.06 -0.04 1.49 1.46 1zjwA1 ILE 41 HG13 0.24 -0.06 -0.07 -0.04 1.21 1.28 1zjwA1 ILE 41 HG23 0.04 0.02 -0.02 -0.04 0.93 0.93 1zjwA1 ILE 41 HD13 0.04 0.02 0.00 -0.04 0.88 0.90 1zjwA1 GLY 42 H 0.39 0.07 -0.37 -0.55 8.43 7.98 1zjwA1 GLY 42 HA2 0.15 0.12 0.47 -0.51 4.01 4.25 1zjwA1 GLY 42 HA3 0.15 0.08 0.31 -0.51 4.01 4.04 1zjwA1 HIS 43 H 0.17 0.21 -0.06 -0.55 8.41 8.19 1zjwA1 HIS 43 HA 0.22 0.06 0.48 -0.75 4.63 4.63 1zjwA1 HIS 43 HB2 0.04 0.13 0.17 -0.04 3.26 3.57 1zjwA1 HIS 43 HB3 0.21 0.05 0.06 -0.04 3.20 3.47 1zjwA1 HIS 43 HD2 0.17 0.06 0.04 -0.04 6.97 7.19 1zjwA1 HIS 43 HE1 -0.52 0.11 0.05 -0.04 7.75 7.35 1zjwA1 ALA 44 H 0.20 0.27 -0.35 -0.55 8.40 7.98 1zjwA1 ALA 44 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1zjwA1 ALA 44 HB3 0.16 0.09 0.04 -0.04 1.41 1.65 1zjwA1 LYS 45 H 0.14 0.32 -0.27 -0.55 8.42 8.05 1zjwA1 LYS 45 HA 0.04 0.09 0.42 -0.75 4.32 4.11 1zjwA1 LYS 45 HB2 0.11 -0.01 0.13 -0.04 1.87 2.06 1zjwA1 LYS 45 HB3 0.16 0.12 0.21 -0.04 1.79 2.24 1zjwA1 LYS 45 HG2 0.04 -0.04 -0.24 -0.04 1.46 1.18 1zjwA1 LYS 45 HG3 -0.02 0.09 0.04 -0.04 1.46 1.53 1zjwA1 LYS 45 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 1zjwA1 LYS 45 HD3 0.25 -0.14 0.03 -0.04 1.68 1.77 1zjwA1 LYS 45 HE2 0.19 -0.09 -0.00 -0.04 2.99 3.05 1zjwA1 LYS 45 HE3 0.01 0.27 0.07 -0.04 2.99 3.30 1zjwA1 SER 46 H 0.14 0.27 -0.20 -0.55 8.46 8.13 1zjwA1 SER 46 HA 0.10 0.06 0.46 -0.75 4.49 4.35 1zjwA1 SER 46 HB2 0.40 -0.05 0.10 -0.04 3.95 4.36 1zjwA1 SER 46 HB3 0.31 0.07 0.19 -0.04 3.93 4.47 1zjwA1 ILE 47 H -0.15 0.60 -0.08 -0.55 8.25 8.07 1zjwA1 ILE 47 HA -0.26 -0.00 0.41 -0.75 4.18 3.57 1zjwA1 ILE 47 HB -0.23 0.05 0.11 -0.04 1.89 1.78 1zjwA1 ILE 47 HG12 -1.36 -0.02 -0.02 -0.04 1.49 0.04 1zjwA1 ILE 47 HG13 -1.03 0.13 -0.03 -0.04 1.21 0.24 1zjwA1 ILE 47 HG23 -0.55 0.01 -0.20 -0.04 0.93 0.15 1zjwA1 ILE 47 HD13 -0.28 -0.03 -0.14 -0.04 0.88 0.39 1zjwA1 CYS 48 H -0.12 0.64 -0.14 -0.55 8.50 8.33 1zjwA1 CYS 48 HA -0.35 0.04 0.35 -0.75 4.58 3.86 1zjwA1 CYS 48 HB2 -0.03 0.09 0.10 -0.04 2.97 3.09 1zjwA1 CYS 48 HB3 0.02 0.01 -0.04 -0.04 2.97 2.92 1zjwA1 LEU 49 H -0.12 0.41 -0.32 -0.55 8.37 7.79 1zjwA1 LEU 49 HA -0.13 0.05 0.34 -0.75 4.35 3.85 1zjwA1 LEU 49 HB2 -0.25 0.26 0.18 -0.04 1.64 1.79 1zjwA1 LEU 49 HB3 -0.19 -0.00 0.09 -0.04 1.64 1.50 1zjwA1 LEU 49 HG -0.37 0.02 -0.03 -0.04 1.64 1.22 1zjwA1 LEU 49 HD13 -0.87 -0.02 -0.08 -0.04 0.93 -0.08 1zjwA1 LEU 49 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.50 1zjwA1 ASN 50 H -0.08 0.59 -0.02 -0.55 8.53 8.48 1zjwA1 ASN 50 HA -0.11 0.02 0.43 -0.75 4.76 4.35 1zjwA1 ASN 50 HB2 -0.08 0.07 0.06 -0.04 2.88 2.90 1zjwA1 ASN 50 HB3 -0.20 -0.10 -0.17 -0.04 2.79 2.28 1zjwA1 ASN 50 HD21 0.18 0.02 0.14 -0.04 7.03 7.33 1zjwA1 ASN 50 HD22 0.15 0.17 0.10 -0.04 7.74 8.11 1zjwA1 PHE 51 H -0.06 0.58 -0.10 -0.55 8.34 8.21 1zjwA1 PHE 51 HA -0.06 0.04 0.42 -0.75 4.62 4.27 1zjwA1 PHE 51 HB2 -1.06 0.21 0.03 -0.04 3.15 2.28 1zjwA1 PHE 51 HB3 -0.16 -0.01 -0.06 -0.04 3.06 2.80 1zjwA1 PHE 51 HD2 -0.15 0.17 -0.01 -0.04 7.28 7.25 1zjwA1 PHE 51 HE2 0.13 -0.03 -0.30 -0.04 7.38 7.14 1zjwA1 PHE 51 HZ 0.24 -0.06 -0.21 -0.04 7.32 7.25 1zjwA1 GLY 52 H -0.09 0.40 -0.35 -0.55 8.43 7.85 1zjwA1 GLY 52 HA2 0.18 0.01 0.40 -0.51 4.01 4.09 1zjwA1 GLY 52 HA3 0.06 0.22 0.32 -0.51 4.01 4.09 1zjwA1 ILE 53 H -0.03 0.59 -0.17 -0.55 8.25 8.09 1zjwA1 ILE 53 HA 0.12 0.02 0.37 -0.75 4.18 3.93 1zjwA1 ILE 53 HB -0.10 0.11 0.09 -0.04 1.89 1.95 1zjwA1 ILE 53 HG12 -0.06 -0.07 -0.01 -0.04 1.49 1.31 1zjwA1 ILE 53 HG13 -0.08 0.17 0.07 -0.04 1.21 1.32 1zjwA1 ILE 53 HG23 -0.28 -0.02 -0.24 -0.04 0.93 0.35 1zjwA1 ILE 53 HD13 -0.21 -0.05 -0.12 -0.04 0.88 0.46 1zjwA1 ALA 54 H -0.01 0.37 -0.41 -0.55 8.40 7.79 1zjwA1 ALA 54 HA -0.00 -0.01 0.19 -0.75 4.34 3.76 1zjwA1 ALA 54 HB3 -0.03 0.05 -0.23 -0.04 1.41 1.17 1zjwA1 GLN 55 H 0.11 0.49 -0.20 -0.55 8.47 8.33 1zjwA1 GLN 55 HA 0.06 0.09 0.51 -0.75 4.36 4.27 1zjwA1 GLN 55 HB2 0.07 -0.04 0.08 -0.04 2.15 2.22 1zjwA1 GLN 55 HB3 0.14 0.00 0.08 -0.04 2.02 2.20 1zjwA1 GLN 55 HG2 0.15 0.14 0.18 -0.04 2.40 2.83 1zjwA1 GLN 55 HG3 0.08 -0.00 -0.11 -0.04 2.39 2.32 1zjwA1 GLN 55 HE21 0.09 -0.00 -0.04 -0.04 6.97 6.98 1zjwA1 GLN 55 HE22 0.15 -0.01 -0.02 -0.04 7.69 7.77 1zjwA1 ASP 56 H 0.10 0.50 -0.17 -0.55 8.40 8.28 1zjwA1 ASP 56 HA -0.03 0.04 0.51 -0.75 4.63 4.41 1zjwA1 ASP 56 HB2 0.11 0.05 0.14 -0.04 2.71 2.97 1zjwA1 ASP 56 HB3 -0.15 -0.06 0.01 -0.04 2.70 2.46 1zjwA1 TYR 57 H 0.24 0.47 -0.29 -0.55 8.29 8.16 1zjwA1 TYR 57 HA -0.02 0.18 0.80 -0.75 4.56 4.76 1zjwA1 TYR 57 HB2 -0.04 0.07 0.03 -0.04 3.06 3.07 1zjwA1 TYR 57 HB3 -0.03 -0.05 0.11 -0.04 2.98 2.97 1zjwA1 TYR 57 HD2 -0.05 0.14 -0.02 -0.04 7.15 7.19 1zjwA1 TYR 57 HE2 -0.07 -0.04 -0.07 -0.04 6.85 6.63 1zjwA1 LYS 58 H 0.04 0.26 -0.57 -0.55 8.42 7.60 1zjwA1 LYS 58 HA 0.02 0.01 0.35 -0.75 4.32 3.95 1zjwA1 LYS 58 HB2 0.03 0.13 0.01 -0.04 1.87 1.99 1zjwA1 LYS 58 HB3 0.01 -0.07 0.19 -0.04 1.79 1.88 1zjwA1 LYS 58 HG2 -0.01 0.02 -0.27 -0.04 1.46 1.17 1zjwA1 LYS 58 HG3 -0.01 -0.06 -0.05 -0.04 1.46 1.30 1zjwA1 LYS 58 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.63 1zjwA1 LYS 58 HD3 -0.00 0.16 0.07 -0.04 1.68 1.87 1zjwA1 LYS 58 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1zjwA1 LYS 58 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.91 1zjwA1 GLY 59 H 0.04 0.96 0.02 -0.55 8.43 8.90 1zjwA1 GLY 59 HA2 -0.03 0.15 0.95 -0.51 4.01 4.57 1zjwA1 GLY 59 HA3 -0.02 0.02 0.43 -0.51 4.01 3.92 1zjwA1 GLN 60 H -0.21 0.49 0.39 -0.55 8.47 8.59 1zjwA1 GLN 60 HA -0.12 0.21 0.97 -0.75 4.36 4.67 1zjwA1 GLN 60 HB2 -1.12 0.01 0.07 -0.04 2.15 1.08 1zjwA1 GLN 60 HB3 -0.38 -0.06 -0.01 -0.04 2.02 1.53 1zjwA1 GLN 60 HG2 -0.16 0.01 -0.32 -0.04 2.40 1.88 1zjwA1 GLN 60 HG3 -0.17 -0.00 -0.07 -0.04 2.39 2.10 1zjwA1 GLN 60 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.81 1zjwA1 GLN 60 HE22 -0.04 0.04 -0.17 -0.04 7.69 7.48 1zjwA1 CYS 61 H -0.05 0.26 0.14 -0.55 8.50 8.31 1zjwA1 CYS 61 HA -0.08 0.35 0.85 -0.75 4.58 4.95 1zjwA1 CYS 61 HB2 -0.26 0.07 -0.22 -0.04 2.97 2.53 1zjwA1 CYS 61 HB3 -0.40 0.04 0.02 -0.04 2.97 2.58 1zjwA1 ASN 62 H 0.03 0.56 0.31 -0.55 8.53 8.88 1zjwA1 ASN 62 HA 0.16 0.12 0.76 -0.75 4.76 5.04 1zjwA1 ASN 62 HB2 -0.01 -0.08 -0.02 -0.04 2.88 2.74 1zjwA1 ASN 62 HB3 0.01 0.04 -0.07 -0.04 2.79 2.72 1zjwA1 ASN 62 HD21 -0.02 0.15 -0.08 -0.04 7.03 7.03 1zjwA1 ASN 62 HD22 -0.04 -0.09 -0.11 -0.04 7.74 7.45 1zjwA1 LEU 63 H -0.04 0.34 0.18 -0.55 8.37 8.29 1zjwA1 LEU 63 HA -0.08 0.19 0.89 -0.75 4.35 4.60 1zjwA1 LEU 63 HB2 -0.14 0.03 0.03 -0.04 1.64 1.52 1zjwA1 LEU 63 HB3 -0.97 0.00 0.19 -0.04 1.64 0.81 1zjwA1 LEU 63 HG -0.96 -0.05 -0.20 -0.04 1.64 0.39 1zjwA1 LEU 63 HD13 -0.34 0.03 0.01 -0.04 0.93 0.58 1zjwA1 LEU 63 HD23 -1.23 -0.01 -0.03 -0.04 0.89 -0.42 1zjwA1 ARG 64 H -0.35 0.71 0.22 -0.55 8.46 8.48 1zjwA1 ARG 64 HA -0.36 0.26 0.92 -0.75 4.34 4.41 1zjwA1 ARG 64 HB2 -0.14 0.05 -0.33 -0.04 1.90 1.44 1zjwA1 ARG 64 HB3 -0.18 -0.02 -0.16 -0.04 1.80 1.40 1zjwA1 ARG 64 HG2 -0.09 -0.08 -0.60 -0.04 1.67 0.86 1zjwA1 ARG 64 HG3 -0.09 -0.08 -0.46 -0.04 1.67 1.00 1zjwA1 ARG 64 HD2 0.11 -0.02 -0.31 -0.04 3.22 2.95 1zjwA1 ARG 64 HD3 -0.04 0.09 -0.27 -0.04 3.22 2.96 1zjwA1 PHE 65 H -0.26 0.65 0.24 -0.55 8.34 8.42 1zjwA1 PHE 65 HA -0.17 0.39 0.76 -0.75 4.62 4.84 1zjwA1 PHE 65 HB2 -0.20 -0.01 0.28 -0.04 3.15 3.18 1zjwA1 PHE 65 HB3 0.03 -0.08 0.05 -0.04 3.06 3.02 1zjwA1 PHE 65 HD2 -0.59 0.08 -0.05 -0.04 7.28 6.68 1zjwA1 PHE 65 HE2 -0.29 -0.01 -0.05 -0.04 7.38 6.99 1zjwA1 PHE 65 HZ -0.22 0.05 0.03 -0.04 7.32 7.13 1zjwA1 ASP 66 H 0.01 0.61 -0.12 -0.55 8.40 8.36 1zjwA1 ASP 66 HA 0.09 0.01 0.50 -0.75 4.63 4.48 1zjwA1 ASP 66 HB2 0.04 0.27 -0.09 -0.04 2.71 2.90 1zjwA1 ASP 66 HB3 0.12 -0.10 0.16 -0.04 2.70 2.83 1zjwA1 ASP 67 H 0.19 0.27 -0.04 -0.55 8.40 8.27 1zjwA1 ASP 67 HA 0.21 0.15 0.65 -0.75 4.63 4.89 1zjwA1 ASP 67 HB2 0.27 0.00 0.08 -0.04 2.71 3.02 1zjwA1 ASP 67 HB3 0.37 0.04 -0.04 -0.04 2.70 3.04 1zjwA1 THR 68 H 0.18 0.32 -0.22 -0.55 8.28 8.01 1zjwA1 THR 68 HA 0.39 0.20 0.74 -0.75 4.39 4.96 1zjwA1 THR 68 HB 0.14 0.44 0.11 -0.04 4.32 4.96 1zjwA1 THR 68 HG23 0.20 -0.04 -0.24 -0.04 1.22 1.10 1zjwA1 ASN 69 H 0.10 0.05 -0.32 -0.55 8.53 7.82 1zjwA1 ASN 69 HA -0.08 0.27 0.69 -0.75 4.76 4.88 1zjwA1 ASN 69 HB2 0.05 0.06 -0.19 -0.04 2.88 2.75 1zjwA1 ASN 69 HB3 0.04 -0.05 0.09 -0.04 2.79 2.83 1zjwA1 ASN 69 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 1zjwA1 ASN 69 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 1zjwA1 PRO 70 HA -0.21 -0.04 0.36 -0.51 4.44 4.04 1zjwA1 PRO 70 HB2 -0.16 0.21 -0.25 -0.04 2.28 2.04 1zjwA1 PRO 70 HB3 -0.21 -0.06 -0.03 -0.04 2.02 1.68 1zjwA1 PRO 70 HG2 -0.32 -0.07 -0.03 -0.04 2.03 1.56 1zjwA1 PRO 70 HG3 -1.17 0.21 -0.08 -0.04 2.03 0.95 1zjwA1 PRO 70 HD2 -0.39 0.17 0.04 -0.04 3.68 3.45 1zjwA1 PRO 70 HD3 -0.61 0.17 -0.15 -0.04 3.65 3.03 1zjwA1 VAL 71 H -0.09 0.12 -0.22 -0.55 8.24 7.50 1zjwA1 VAL 71 HA -0.00 0.13 0.32 -0.75 4.13 3.82 1zjwA1 VAL 71 HB 0.02 0.04 0.08 -0.04 2.12 2.22 1zjwA1 VAL 71 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.89 1zjwA1 VAL 71 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1zjwA1 LYS 72 H 0.01 0.30 -0.39 -0.55 8.42 7.78 1zjwA1 LYS 72 HA 0.07 0.23 0.92 -0.75 4.32 4.78 1zjwA1 LYS 72 HB2 0.05 0.03 0.01 -0.04 1.87 1.92 1zjwA1 LYS 72 HB3 0.06 -0.04 0.12 -0.04 1.79 1.89 1zjwA1 LYS 72 HG2 0.04 0.07 -0.21 -0.04 1.46 1.33 1zjwA1 LYS 72 HG3 0.03 -0.05 -0.11 -0.04 1.46 1.30 1zjwA1 LYS 72 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 1zjwA1 LYS 72 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1zjwA1 LYS 72 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 1zjwA1 LYS 72 HE3 0.06 0.05 0.00 -0.04 2.99 3.06 1zjwA1 GLU 73 H 0.05 0.34 -0.06 -0.55 8.60 8.39 1zjwA1 GLU 73 HA 0.16 0.28 1.10 -0.75 4.29 5.09 1zjwA1 GLU 73 HB2 0.16 -0.04 0.01 -0.04 2.09 2.18 1zjwA1 GLU 73 HB3 0.09 -0.05 0.08 -0.04 1.99 2.07 1zjwA1 GLU 73 HG2 0.10 -0.07 -0.40 -0.04 2.34 1.94 1zjwA1 GLU 73 HG3 0.09 -0.03 -0.44 -0.04 2.34 1.92 1zjwA1 ASP 74 H -0.01 0.48 0.35 -0.55 8.40 8.67 1zjwA1 ASP 74 HA -0.13 0.21 0.75 -0.75 4.63 4.70 1zjwA1 ASP 74 HB2 -0.21 0.23 -0.18 -0.04 2.71 2.51 1zjwA1 ASP 74 HB3 -0.80 -0.14 0.01 -0.04 2.70 1.73 1zjwA1 ILE 75 H -0.21 0.29 0.20 -0.55 8.25 7.97 1zjwA1 ILE 75 HA -0.39 0.07 0.45 -0.75 4.18 3.56 1zjwA1 ILE 75 HB -0.13 0.07 0.18 -0.04 1.89 1.97 1zjwA1 ILE 75 HG12 -0.10 0.08 0.04 -0.04 1.49 1.47 1zjwA1 ILE 75 HG13 -0.16 -0.07 0.09 -0.04 1.21 1.03 1zjwA1 ILE 75 HG23 -0.13 0.02 -0.05 -0.04 0.93 0.73 1zjwA1 ILE 75 HD13 -0.15 0.03 0.07 -0.04 0.88 0.79 1zjwA1 GLU 76 H -0.34 0.09 -0.26 -0.55 8.60 7.55 1zjwA1 GLU 76 HA -0.20 0.14 0.39 -0.75 4.29 3.87 1zjwA1 GLU 76 HB2 -0.22 0.06 0.06 -0.04 2.09 1.95 1zjwA1 GLU 76 HB3 -0.56 -0.01 -0.03 -0.04 1.99 1.35 1zjwA1 GLU 76 HG2 -0.14 -0.06 -0.17 -0.04 2.34 1.93 1zjwA1 GLU 76 HG3 -0.08 0.05 0.03 -0.04 2.34 2.30 1zjwA1 TYR 77 H -0.51 0.26 -0.31 -0.55 8.29 7.18 1zjwA1 TYR 77 HA -0.49 0.05 0.43 -0.75 4.56 3.80 1zjwA1 TYR 77 HB2 -0.26 0.19 0.08 -0.04 3.06 3.02 1zjwA1 TYR 77 HB3 -0.28 0.05 -0.04 -0.04 2.98 2.67 1zjwA1 TYR 77 HD2 -0.29 0.18 -0.16 -0.04 7.15 6.83 1zjwA1 TYR 77 HE2 -0.15 0.10 -0.13 -0.04 6.85 6.63 1zjwA1 VAL 78 H -0.32 0.31 -0.04 -0.55 8.24 7.64 1zjwA1 VAL 78 HA -0.48 0.02 0.34 -0.75 4.13 3.26 1zjwA1 VAL 78 HB -1.62 -0.01 0.09 -0.04 2.12 0.54 1zjwA1 VAL 78 HG13 -0.51 0.00 0.13 -0.04 0.97 0.55 1zjwA1 VAL 78 HG23 -0.34 0.03 -0.12 -0.04 0.95 0.48 1zjwA1 GLU 79 H -0.22 0.39 -0.37 -0.55 8.60 7.86 1zjwA1 GLU 79 HA -0.07 0.05 0.34 -0.75 4.29 3.86 1zjwA1 GLU 79 HB2 -0.14 0.12 0.16 -0.04 2.09 2.19 1zjwA1 GLU 79 HB3 -0.07 -0.01 -0.01 -0.04 1.99 1.86 1zjwA1 GLU 79 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.26 1zjwA1 GLU 79 HG3 -0.13 0.09 0.08 -0.04 2.34 2.35 1zjwA1 SER 80 H -0.25 0.43 -0.09 -0.55 8.46 8.01 1zjwA1 SER 80 HA -0.13 0.09 0.48 -0.75 4.49 4.17 1zjwA1 SER 80 HB2 -0.53 -0.09 0.08 -0.04 3.95 3.38 1zjwA1 SER 80 HB3 -0.53 0.08 0.12 -0.04 3.93 3.56 1zjwA1 ILE 81 H -0.12 0.66 -0.15 -0.55 8.25 8.10 1zjwA1 ILE 81 HA -0.03 -0.09 0.48 -0.75 4.18 3.79 1zjwA1 ILE 81 HB 0.28 0.13 0.12 -0.04 1.89 2.38 1zjwA1 ILE 81 HG12 -0.10 -0.13 0.02 -0.04 1.49 1.24 1zjwA1 ILE 81 HG13 -0.15 0.03 0.06 -0.04 1.21 1.10 1zjwA1 ILE 81 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.73 1zjwA1 ILE 81 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 1zjwA1 LYS 82 H 0.09 0.54 -0.10 -0.55 8.42 8.40 1zjwA1 LYS 82 HA -0.01 0.02 0.39 -0.75 4.32 3.97 1zjwA1 LYS 82 HB2 0.12 0.10 0.07 -0.04 1.87 2.13 1zjwA1 LYS 82 HB3 0.19 -0.01 0.08 -0.04 1.79 2.01 1zjwA1 LYS 82 HG2 0.20 -0.11 0.05 -0.04 1.46 1.57 1zjwA1 LYS 82 HG3 0.09 0.33 0.13 -0.04 1.46 1.97 1zjwA1 LYS 82 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 1zjwA1 LYS 82 HD3 0.12 -0.05 -0.01 -0.04 1.68 1.70 1zjwA1 LYS 82 HE2 0.12 -0.02 -0.01 -0.04 2.99 3.04 1zjwA1 LYS 82 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 1zjwA1 ASN 83 H 0.05 0.27 -0.42 -0.55 8.53 7.88 1zjwA1 ASN 83 HA 0.13 0.07 0.41 -0.75 4.76 4.62 1zjwA1 ASN 83 HB2 0.03 0.10 0.14 -0.04 2.88 3.11 1zjwA1 ASN 83 HB3 0.01 0.10 0.21 -0.04 2.79 3.07 1zjwA1 ASN 83 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 1zjwA1 ASN 83 HD22 -0.01 -0.04 -0.19 -0.04 7.74 7.47 1zjwA1 ASP 84 H 0.05 0.55 0.01 -0.55 8.40 8.47 1zjwA1 ASP 84 HA 0.20 0.05 0.40 -0.75 4.63 4.52 1zjwA1 ASP 84 HB2 0.06 0.07 0.17 -0.04 2.71 2.97 1zjwA1 ASP 84 HB3 0.13 -0.05 -0.04 -0.04 2.70 2.70 1zjwA1 VAL 85 H 0.12 0.55 -0.14 -0.55 8.24 8.23 1zjwA1 VAL 85 HA 0.02 -0.03 0.36 -0.75 4.13 3.73 1zjwA1 VAL 85 HB 0.26 0.10 0.11 -0.04 2.12 2.55 1zjwA1 VAL 85 HG13 -0.01 0.03 -0.19 -0.04 0.97 0.75 1zjwA1 VAL 85 HG23 0.05 0.01 0.00 -0.04 0.95 0.97 1zjwA1 GLU 86 H 0.22 0.45 -0.20 -0.55 8.60 8.52 1zjwA1 GLU 86 HA -0.10 0.17 0.49 -0.75 4.29 4.10 1zjwA1 GLU 86 HB2 0.16 0.13 0.23 -0.04 2.09 2.57 1zjwA1 GLU 86 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.96 1zjwA1 GLU 86 HG2 -0.14 0.01 0.07 -0.04 2.34 2.24 1zjwA1 GLU 86 HG3 0.36 0.02 0.12 -0.04 2.34 2.79 1zjwA1 TRP 87 H 0.28 0.52 -0.09 -0.55 7.97 8.14 1zjwA1 TRP 87 HA -0.04 0.05 0.39 -0.75 4.62 4.27 1zjwA1 TRP 87 HB2 0.01 0.03 0.08 -0.04 3.23 3.31 1zjwA1 TRP 87 HB3 0.01 -0.00 0.10 -0.04 3.23 3.30 1zjwA1 TRP 87 HD1 -0.01 0.02 0.02 -0.04 7.22 7.22 1zjwA1 TRP 87 HE1 -0.00 0.04 0.01 -0.04 10.20 10.21 1zjwA1 TRP 87 HE3 0.02 0.04 -0.17 -0.04 7.59 7.44 1zjwA1 TRP 87 HZ2 0.02 0.20 0.04 -0.04 7.44 7.66 1zjwA1 TRP 87 HZ3 0.03 -0.06 -0.15 -0.04 7.13 6.91 1zjwA1 TRP 87 HH2 0.06 0.04 -0.46 -0.04 7.19 6.79 1zjwA1 LEU 88 H 0.15 0.50 -0.26 -0.55 8.37 8.21 1zjwA1 LEU 88 HA -0.40 -0.07 0.42 -0.75 4.35 3.55 1zjwA1 LEU 88 HB2 0.14 0.14 0.09 -0.04 1.64 1.96 1zjwA1 LEU 88 HB3 0.17 -0.03 -0.02 -0.04 1.64 1.72 1zjwA1 LEU 88 HG 0.28 0.09 -0.01 -0.04 1.64 1.97 1zjwA1 LEU 88 HD13 0.11 -0.04 -0.07 -0.04 0.93 0.90 1zjwA1 LEU 88 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 1zjwA1 GLY 89 H -0.24 0.35 -0.55 -0.55 8.43 7.44 1zjwA1 GLY 89 HA2 -0.38 0.06 0.22 -0.51 4.01 3.39 1zjwA1 GLY 89 HA3 -0.56 0.09 0.75 -0.51 4.01 3.79 1zjwA1 PHE 90 H -0.25 0.34 0.11 -0.55 8.34 7.99 1zjwA1 PHE 90 HA -0.27 0.23 1.01 -0.75 4.62 4.84 1zjwA1 PHE 90 HB2 -0.74 -0.02 -0.08 -0.04 3.15 2.27 1zjwA1 PHE 90 HB3 -0.78 0.00 -0.11 -0.04 3.06 2.13 1zjwA1 PHE 90 HD2 -0.14 0.01 -0.20 -0.04 7.28 6.91 1zjwA1 PHE 90 HE2 -0.05 -0.02 -0.19 -0.04 7.38 7.09 1zjwA1 PHE 90 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 1zjwA1 HIS 91 H 0.16 0.24 0.14 -0.55 8.41 8.40 1zjwA1 HIS 91 HA -0.41 0.11 0.92 -0.75 4.63 4.50 1zjwA1 HIS 91 HB2 -0.07 0.01 0.06 -0.04 3.26 3.22 1zjwA1 HIS 91 HB3 -0.29 0.06 0.04 -0.04 3.20 2.96 1zjwA1 HIS 91 HD2 -0.09 0.04 -0.06 -0.04 6.97 6.81 1zjwA1 HIS 91 HE1 -0.15 -0.02 -0.08 -0.04 7.75 7.46 1zjwA1 TRP 92 H -0.66 0.08 0.10 -0.55 7.97 6.95 1zjwA1 TRP 92 HA 0.40 0.28 0.78 -0.75 4.62 5.33 1zjwA1 TRP 92 HB2 0.16 -0.06 0.13 -0.04 3.23 3.41 1zjwA1 TRP 92 HB3 0.43 -0.07 -0.07 -0.04 3.23 3.48 1zjwA1 TRP 92 HD1 0.09 0.35 -0.51 -0.04 7.22 7.11 1zjwA1 TRP 92 HE1 0.08 -0.06 -0.03 -0.04 10.20 10.14 1zjwA1 TRP 92 HE3 0.07 -0.00 -0.11 -0.04 7.59 7.51 1zjwA1 TRP 92 HZ2 0.08 -0.03 0.02 -0.04 7.44 7.47 1zjwA1 TRP 92 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.08 1zjwA1 TRP 92 HH2 0.05 0.02 0.05 -0.04 7.19 7.28 1zjwA1 SER 93 H 0.30 0.47 0.21 -0.55 8.46 8.89 1zjwA1 SER 93 HA 0.11 0.06 0.61 -0.75 4.49 4.51 1zjwA1 SER 93 HB2 0.03 -0.11 0.04 -0.04 3.95 3.86 1zjwA1 SER 93 HB3 0.15 -0.04 -0.09 -0.04 3.93 3.91 1zjwA1 GLY 94 H 0.10 0.09 0.15 -0.55 8.43 8.22 1zjwA1 GLY 94 HA2 0.11 -0.01 0.32 -0.51 4.01 3.92 1zjwA1 GLY 94 HA3 0.14 0.02 0.38 -0.51 4.01 4.03 1zjwA1 ASN 95 H 0.15 0.05 0.15 -0.55 8.53 8.33 1zjwA1 ASN 95 HA 0.29 0.06 0.51 -0.75 4.76 4.87 1zjwA1 ASN 95 HB2 0.11 0.01 0.03 -0.04 2.88 3.00 1zjwA1 ASN 95 HB3 0.14 0.02 0.11 -0.04 2.79 3.02 1zjwA1 ASN 95 HD21 0.08 -0.00 0.02 -0.04 7.03 7.09 1zjwA1 ASN 95 HD22 0.08 0.02 0.04 -0.04 7.74 7.84 1zjwA1 VAL 96 H 0.18 0.04 0.17 -0.55 8.24 8.07 1zjwA1 VAL 96 HA -0.42 0.09 0.53 -0.75 4.13 3.58 1zjwA1 VAL 96 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 1zjwA1 VAL 96 HG13 -0.38 -0.01 -0.11 -0.04 0.97 0.43 1zjwA1 VAL 96 HG23 -0.31 -0.00 0.08 -0.04 0.95 0.67 1zjwA1 ARG 97 H -0.30 0.69 0.45 -0.55 8.46 8.75 1zjwA1 ARG 97 HA -0.07 0.21 0.93 -0.75 4.34 4.66 1zjwA1 ARG 97 HB2 -0.11 -0.11 -0.02 -0.04 1.90 1.62 1zjwA1 ARG 97 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.72 1zjwA1 ARG 97 HG2 -0.03 0.06 -0.00 -0.04 1.67 1.65 1zjwA1 ARG 97 HG3 0.04 -0.01 -0.08 -0.04 1.67 1.58 1zjwA1 ARG 97 HD2 0.06 -0.06 -0.08 -0.04 3.22 3.09 1zjwA1 ARG 97 HD3 0.02 0.03 -0.61 -0.04 3.22 2.62 1zjwA1 TYR 98 H -0.09 0.33 0.18 -0.55 8.29 8.16 1zjwA1 TYR 98 HA 0.01 0.20 0.93 -0.75 4.56 4.94 1zjwA1 TYR 98 HB2 -0.17 -0.00 0.07 -0.04 3.06 2.91 1zjwA1 TYR 98 HB3 -0.08 -0.13 0.09 -0.04 2.98 2.82 1zjwA1 TYR 98 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.06 1zjwA1 TYR 98 HE2 -0.22 0.01 -0.07 -0.04 6.85 6.54 1zjwA1 SER 99 H 0.06 0.55 0.27 -0.55 8.46 8.79 1zjwA1 SER 99 HA 0.10 0.15 0.35 -0.75 4.49 4.34 1zjwA1 SER 99 HB2 0.07 -0.15 0.01 -0.04 3.95 3.84 1zjwA1 SER 99 HB3 0.09 0.08 -0.12 -0.04 3.93 3.94 1zjwA1 SER 100 H -0.24 0.06 -0.19 -0.55 8.46 7.54 1zjwA1 SER 100 HA -2.59 0.10 0.36 -0.75 4.49 1.61 1zjwA1 SER 100 HB2 -0.93 0.03 0.02 -0.04 3.95 3.03 1zjwA1 SER 100 HB3 -0.86 0.11 0.10 -0.04 3.93 3.24 1zjwA1 ASP 101 H -0.40 0.33 -0.51 -0.55 8.40 7.27 1zjwA1 ASP 101 HA -0.25 0.05 0.37 -0.75 4.63 4.04 1zjwA1 ASP 101 HB2 -0.93 0.13 0.06 -0.04 2.71 1.93 1zjwA1 ASP 101 HB3 -0.31 0.03 0.10 -0.04 2.70 2.48 1zjwA1 TYR 102 H -0.43 0.55 -0.50 -0.55 8.29 7.37 1zjwA1 TYR 102 HA 0.00 0.18 0.85 -0.75 4.56 4.84 1zjwA1 TYR 102 HB2 -0.04 0.10 0.05 -0.04 3.06 3.12 1zjwA1 TYR 102 HB3 -0.01 -0.06 0.11 -0.04 2.98 2.97 1zjwA1 TYR 102 HD2 -0.06 -0.02 -0.05 -0.04 7.15 6.99 1zjwA1 TYR 102 HE2 -0.07 -0.01 -0.14 -0.04 6.85 6.59 1zjwA1 PHE 103 H -0.14 0.54 -0.15 -0.55 8.34 8.05 1zjwA1 PHE 103 HA -0.20 0.01 0.35 -0.75 4.62 4.03 1zjwA1 PHE 103 HB2 -0.15 0.10 0.14 -0.04 3.15 3.19 1zjwA1 PHE 103 HB3 -1.28 0.03 0.01 -0.04 3.06 1.78 1zjwA1 PHE 103 HD2 -0.38 -0.01 -0.00 -0.04 7.28 6.85 1zjwA1 PHE 103 HE2 -0.28 -0.05 -0.05 -0.04 7.38 6.97 1zjwA1 PHE 103 HZ -0.03 0.10 0.06 -0.04 7.32 7.41 1zjwA1 ASP 104 H 0.27 0.19 -0.25 -0.55 8.40 8.06 1zjwA1 ASP 104 HA 0.48 0.10 0.46 -0.75 4.63 4.91 1zjwA1 ASP 104 HB2 0.19 0.03 0.04 -0.04 2.71 2.93 1zjwA1 ASP 104 HB3 0.20 0.04 0.00 -0.04 2.70 2.90 1zjwA1 GLN 105 H 0.19 0.12 -0.23 -0.55 8.47 8.00 1zjwA1 GLN 105 HA 0.03 0.06 0.44 -0.75 4.36 4.13 1zjwA1 GLN 105 HB2 0.17 -0.05 0.17 -0.04 2.15 2.40 1zjwA1 GLN 105 HB3 0.14 0.05 0.05 -0.04 2.02 2.22 1zjwA1 GLN 105 HG2 0.07 0.04 0.01 -0.04 2.40 2.48 1zjwA1 GLN 105 HG3 0.03 0.00 0.01 -0.04 2.39 2.40 1zjwA1 GLN 105 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 1zjwA1 GLN 105 HE22 0.11 0.02 0.02 -0.04 7.69 7.81 1zjwA1 LEU 106 H 0.20 0.80 0.02 -0.55 8.37 8.84 1zjwA1 LEU 106 HA 0.18 0.04 0.34 -0.75 4.35 4.16 1zjwA1 LEU 106 HB2 0.22 0.06 0.08 -0.04 1.64 1.95 1zjwA1 LEU 106 HB3 0.41 -0.03 -0.10 -0.04 1.64 1.87 1zjwA1 LEU 106 HG 0.07 -0.06 -0.09 -0.04 1.64 1.51 1zjwA1 LEU 106 HD13 -0.42 0.00 -0.08 -0.04 0.93 0.38 1zjwA1 LEU 106 HD23 0.17 -0.01 -0.19 -0.04 0.89 0.82 1zjwA1 HIS 107 H 0.31 0.58 -0.25 -0.55 8.41 8.51 1zjwA1 HIS 107 HA 0.27 -0.03 0.34 -0.75 4.63 4.46 1zjwA1 HIS 107 HB2 0.16 0.04 0.12 -0.04 3.26 3.53 1zjwA1 HIS 107 HB3 0.28 0.14 0.15 -0.04 3.20 3.73 1zjwA1 HIS 107 HD2 0.14 0.03 -0.12 -0.04 6.97 6.97 1zjwA1 HIS 107 HE1 -0.51 -0.01 -0.08 -0.04 7.75 7.11 1zjwA1 ALA 108 H 0.16 0.45 -0.27 -0.55 8.40 8.19 1zjwA1 ALA 108 HA -0.03 0.01 0.50 -0.75 4.34 4.06 1zjwA1 ALA 108 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 1zjwA1 TYR 109 H 0.08 0.60 -0.04 -0.55 8.29 8.38 1zjwA1 TYR 109 HA 0.04 0.02 0.47 -0.75 4.56 4.34 1zjwA1 TYR 109 HB2 0.06 0.07 0.12 -0.04 3.06 3.26 1zjwA1 TYR 109 HB3 0.09 -0.02 -0.02 -0.04 2.98 2.99 1zjwA1 TYR 109 HD2 -0.07 -0.05 -0.04 -0.04 7.15 6.94 1zjwA1 TYR 109 HE2 -0.09 -0.00 -0.02 -0.04 6.85 6.69 1zjwA1 ALA 110 H 0.31 0.50 -0.32 -0.55 8.40 8.34 1zjwA1 ALA 110 HA 0.02 0.03 0.38 -0.75 4.34 4.01 1zjwA1 ALA 110 HB3 -0.05 0.03 0.00 -0.04 1.41 1.35 1zjwA1 ILE 111 H -0.04 0.46 -0.18 -0.55 8.25 7.94 1zjwA1 ILE 111 HA -0.07 -0.05 0.36 -0.75 4.18 3.66 1zjwA1 ILE 111 HB -0.05 0.20 0.21 -0.04 1.89 2.21 1zjwA1 ILE 111 HG12 0.06 -0.08 0.02 -0.04 1.49 1.45 1zjwA1 ILE 111 HG13 -0.14 0.11 0.07 -0.04 1.21 1.22 1zjwA1 ILE 111 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.77 1zjwA1 ILE 111 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 1zjwA1 GLU 112 H 0.04 0.44 -0.25 -0.55 8.60 8.28 1zjwA1 GLU 112 HA 0.01 -0.00 0.41 -0.75 4.29 3.95 1zjwA1 GLU 112 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1zjwA1 GLU 112 HB3 0.14 0.13 0.18 -0.04 1.99 2.40 1zjwA1 GLU 112 HG2 0.03 0.10 -0.18 -0.04 2.34 2.25 1zjwA1 GLU 112 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1zjwA1 LEU 113 H 0.06 0.49 -0.18 -0.55 8.37 8.19 1zjwA1 LEU 113 HA 0.01 0.10 0.34 -0.75 4.35 4.05 1zjwA1 LEU 113 HB2 0.01 0.09 0.08 -0.04 1.64 1.77 1zjwA1 LEU 113 HB3 0.09 -0.06 -0.21 -0.04 1.64 1.41 1zjwA1 LEU 113 HG 0.12 0.18 0.05 -0.04 1.64 1.94 1zjwA1 LEU 113 HD13 0.22 -0.03 -0.07 -0.04 0.93 1.00 1zjwA1 LEU 113 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 1zjwA1 ILE 114 H -0.05 0.59 -0.17 -0.55 8.25 8.07 1zjwA1 ILE 114 HA -0.01 0.11 0.46 -0.75 4.18 3.99 1zjwA1 ILE 114 HB -0.06 0.11 0.13 -0.04 1.89 2.03 1zjwA1 ILE 114 HG12 -0.16 -0.01 -0.23 -0.04 1.49 1.05 1zjwA1 ILE 114 HG13 -0.22 0.11 -0.09 -0.04 1.21 0.97 1zjwA1 ILE 114 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1zjwA1 ILE 114 HD13 -0.45 -0.04 -0.24 -0.04 0.88 0.12 1zjwA1 ASN 115 H -0.00 0.65 -0.10 -0.55 8.53 8.53 1zjwA1 ASN 115 HA 0.01 -0.10 0.39 -0.75 4.76 4.31 1zjwA1 ASN 115 HB2 0.01 0.21 0.20 -0.04 2.88 3.25 1zjwA1 ASN 115 HB3 0.01 -0.07 0.08 -0.04 2.79 2.77 1zjwA1 ASN 115 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.88 1zjwA1 ASN 115 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1zjwA1 LYS 116 H 0.01 0.31 -0.66 -0.55 8.42 7.54 1zjwA1 LYS 116 HA 0.01 0.11 0.84 -0.75 4.32 4.52 1zjwA1 LYS 116 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1zjwA1 LYS 116 HB3 -0.00 -0.04 0.19 -0.04 1.79 1.89 1zjwA1 LYS 116 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.30 1zjwA1 LYS 116 HG3 0.00 0.20 -0.03 -0.04 1.46 1.59 1zjwA1 LYS 116 HD2 -0.01 -0.12 -0.05 -0.04 1.69 1.47 1zjwA1 LYS 116 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.59 1zjwA1 LYS 116 HE2 -0.06 -0.00 0.05 -0.04 2.99 2.93 1zjwA1 LYS 116 HE3 -0.03 -0.09 0.01 -0.04 2.99 2.84 1zjwA1 GLY 117 H 0.03 0.63 -0.13 -0.55 8.43 8.42 1zjwA1 GLY 117 HA2 0.05 0.01 0.41 -0.51 4.01 3.97 1zjwA1 GLY 117 HA3 0.04 0.02 0.52 -0.51 4.01 4.08 1zjwA1 LEU 118 H 0.08 0.57 -0.13 -0.55 8.37 8.33 1zjwA1 LEU 118 HA 0.20 0.24 0.86 -0.75 4.35 4.90 1zjwA1 LEU 118 HB2 0.13 -0.01 0.08 -0.04 1.64 1.79 1zjwA1 LEU 118 HB3 0.48 -0.09 0.19 -0.04 1.64 2.18 1zjwA1 LEU 118 HG 0.06 0.12 -0.10 -0.04 1.64 1.67 1zjwA1 LEU 118 HD13 -0.12 -0.00 0.04 -0.04 0.93 0.81 1zjwA1 LEU 118 HD23 0.21 0.02 -0.03 -0.04 0.89 1.05 1zjwA1 ALA 119 H 0.10 0.29 -0.26 -0.55 8.40 7.98 1zjwA1 ALA 119 HA 0.05 0.22 0.69 -0.75 4.34 4.54 1zjwA1 ALA 119 HB3 -0.08 -0.02 -0.21 -0.04 1.41 1.06 1zjwA1 TYR 120 H -0.33 0.60 0.28 -0.55 8.29 8.29 1zjwA1 TYR 120 HA -0.05 0.09 0.72 -0.75 4.56 4.57 1zjwA1 TYR 120 HB2 0.00 -0.01 -0.01 -0.04 3.06 3.00 1zjwA1 TYR 120 HB3 -0.01 0.17 -0.24 -0.04 2.98 2.86 1zjwA1 TYR 120 HD2 -0.00 0.08 -0.47 -0.04 7.15 6.72 1zjwA1 TYR 120 HE2 -0.01 -0.04 -0.27 -0.04 6.85 6.49 1zjwA1 VAL 121 H 0.07 0.13 0.13 -0.55 8.24 8.03 1zjwA1 VAL 121 HA -0.16 0.21 0.85 -0.75 4.13 4.28 1zjwA1 VAL 121 HB 0.04 -0.05 0.12 -0.04 2.12 2.19 1zjwA1 VAL 121 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 1zjwA1 VAL 121 HG23 0.06 -0.03 -0.15 -0.04 0.95 0.80 1zjwA1 ASP 122 H -0.21 0.54 0.35 -0.55 8.40 8.53 1zjwA1 ASP 122 HA 0.10 0.09 0.78 -0.75 4.63 4.85 1zjwA1 ASP 122 HB2 -0.11 0.08 -0.04 -0.04 2.71 2.60 1zjwA1 ASP 122 HB3 -0.12 0.04 0.03 -0.04 2.70 2.62 1zjwA1 GLU 123 H -0.46 0.07 0.12 -0.55 8.60 7.78 1zjwA1 GLU 123 HA -0.31 0.31 0.82 -0.75 4.29 4.36 1zjwA1 GLU 123 HB2 -1.30 -0.07 0.05 -0.04 2.09 0.73 1zjwA1 GLU 123 HB3 -0.41 0.02 0.17 -0.04 1.99 1.74 1zjwA1 GLU 123 HG2 -0.45 0.24 0.06 -0.04 2.34 2.14 1zjwA1 GLU 123 HG3 -0.40 -0.06 -0.35 -0.04 2.34 1.48 1zjwA1 LEU 124 H -0.06 -0.02 -0.08 -0.55 8.37 7.66 1zjwA1 LEU 124 HA 0.03 0.02 0.49 -0.75 4.35 4.14 1zjwA1 LEU 124 HB2 -0.03 -0.08 0.09 -0.04 1.64 1.58 1zjwA1 LEU 124 HB3 -0.07 0.07 -0.10 -0.04 1.64 1.50 1zjwA1 LEU 124 HG -0.30 -0.02 -0.18 -0.04 1.64 1.11 1zjwA1 LEU 124 HD13 -0.22 -0.01 0.03 -0.04 0.93 0.70 1zjwA1 LEU 124 HD23 -0.62 0.01 -0.01 -0.04 0.89 0.22 1zjwA1 THR 125 H 0.01 0.03 0.19 -0.55 8.28 7.95 1zjwA1 THR 125 HA -0.02 0.38 0.41 -0.75 4.39 4.41 1zjwA1 THR 125 HB 0.01 0.09 0.20 -0.04 4.32 4.58 1zjwA1 THR 125 HG23 0.02 0.04 0.12 -0.04 1.22 1.36 1zjwA1 PRO 126 HA -0.00 0.11 0.42 -0.51 4.44 4.46 1zjwA1 PRO 126 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 1zjwA1 PRO 126 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1zjwA1 PRO 126 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1zjwA1 PRO 126 HG3 -0.00 0.06 0.14 -0.04 2.03 2.19 1zjwA1 PRO 126 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1zjwA1 PRO 126 HD3 -0.01 0.49 0.29 -0.04 3.65 4.38 1zjwA1 GLU 127 H 0.02 0.08 -0.28 -0.55 8.60 7.87 1zjwA1 GLU 127 HA 0.03 0.17 0.61 -0.75 4.29 4.34 1zjwA1 GLU 127 HB2 0.04 -0.03 0.06 -0.04 2.09 2.11 1zjwA1 GLU 127 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1zjwA1 GLU 127 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 1zjwA1 GLU 127 HG3 0.02 0.04 -0.02 -0.04 2.34 2.35 1zjwA1 GLN 128 H 0.04 0.02 -0.16 -0.55 8.47 7.83 1zjwA1 GLN 128 HA 0.13 0.08 0.37 -0.75 4.36 4.19 1zjwA1 GLN 128 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 1zjwA1 GLN 128 HB3 0.05 0.06 0.03 -0.04 2.02 2.11 1zjwA1 GLN 128 HG2 0.11 0.08 0.05 -0.04 2.40 2.60 1zjwA1 GLN 128 HG3 0.06 -0.07 0.08 -0.04 2.39 2.42 1zjwA1 GLN 128 HE21 0.06 0.10 0.08 -0.04 6.97 7.17 1zjwA1 GLN 128 HE22 0.06 0.03 0.06 -0.04 7.69 7.79 1zjwA1 ILE 129 H 0.02 0.54 -0.34 -0.55 8.25 7.92 1zjwA1 ILE 129 HA 0.02 0.04 0.33 -0.75 4.18 3.81 1zjwA1 ILE 129 HB -0.01 0.04 -0.05 -0.04 1.89 1.83 1zjwA1 ILE 129 HG12 0.02 0.02 -0.22 -0.04 1.49 1.27 1zjwA1 ILE 129 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1zjwA1 ILE 129 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1zjwA1 ILE 129 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 1zjwA1 ARG 130 H 0.05 0.24 -0.38 -0.55 8.46 7.82 1zjwA1 ARG 130 HA 0.04 0.10 0.50 -0.75 4.34 4.23 1zjwA1 ARG 130 HB2 0.03 0.00 0.12 -0.04 1.90 2.00 1zjwA1 ARG 130 HB3 0.04 0.10 0.14 -0.04 1.80 2.04 1zjwA1 ARG 130 HG2 0.02 0.02 -0.13 -0.04 1.67 1.55 1zjwA1 ARG 130 HG3 0.02 0.00 0.06 -0.04 1.67 1.72 1zjwA1 ARG 130 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 1zjwA1 ARG 130 HD3 0.01 -0.03 0.02 -0.04 3.22 3.19 1zjwA1 GLU 131 H 0.09 0.33 -0.08 -0.55 8.60 8.39 1zjwA1 GLU 131 HA 0.04 0.03 0.40 -0.75 4.29 4.00 1zjwA1 GLU 131 HB2 0.18 0.05 0.11 -0.04 2.09 2.38 1zjwA1 GLU 131 HB3 0.04 -0.03 0.06 -0.04 1.99 2.02 1zjwA1 GLU 131 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1zjwA1 GLU 131 HG3 0.07 0.27 0.09 -0.04 2.34 2.72 1zjwA1 TYR 132 H 0.28 0.46 -0.32 -0.55 8.29 8.16 1zjwA1 TYR 132 HA 0.01 0.09 0.68 -0.75 4.56 4.58 1zjwA1 TYR 132 HB2 0.03 0.05 0.10 -0.04 3.06 3.20 1zjwA1 TYR 132 HB3 0.02 0.09 0.06 -0.04 2.98 3.10 1zjwA1 TYR 132 HD2 0.01 0.19 -0.18 -0.04 7.15 7.13 1zjwA1 TYR 132 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.79 1zjwA1 ARG 133 H 0.10 0.25 -0.37 -0.55 8.46 7.88 1zjwA1 ARG 133 HA 0.07 0.02 0.44 -0.75 4.34 4.11 1zjwA1 ARG 133 HB2 0.05 0.05 0.27 -0.04 1.90 2.23 1zjwA1 ARG 133 HB3 0.03 0.10 0.08 -0.04 1.80 1.96 1zjwA1 ARG 133 HG2 0.02 0.00 0.11 -0.04 1.67 1.77 1zjwA1 ARG 133 HG3 0.03 0.02 0.06 -0.04 1.67 1.73 1zjwA1 ARG 133 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 1zjwA1 ARG 133 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1zjwA1 GLY 134 H 0.02 0.14 -0.22 -0.55 8.43 7.82 1zjwA1 GLY 134 HA2 -0.01 -0.00 0.14 -0.51 4.01 3.63 1zjwA1 GLY 134 HA3 -0.00 0.25 0.46 -0.51 4.01 4.21 1zjwA1 THR 135 H -0.01 0.62 0.26 -0.55 8.28 8.60 1zjwA1 THR 135 HA -0.01 0.24 0.91 -0.75 4.39 4.78 1zjwA1 THR 135 HB -0.01 -0.15 0.20 -0.04 4.32 4.32 1zjwA1 THR 135 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 1zjwA1 LEU 136 H -0.02 0.12 0.16 -0.55 8.37 8.09 1zjwA1 LEU 136 HA -0.03 0.14 0.43 -0.75 4.35 4.14 1zjwA1 LEU 136 HB2 -0.02 -0.03 0.09 -0.04 1.64 1.64 1zjwA1 LEU 136 HB3 -0.03 0.03 0.10 -0.04 1.64 1.70 1zjwA1 LEU 136 HG -0.02 -0.03 0.11 -0.04 1.64 1.66 1zjwA1 LEU 136 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 1zjwA1 LEU 136 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1zjwA1 THR 137 H -0.02 -0.06 -0.27 -0.55 8.28 7.39 1zjwA1 THR 137 HA -0.03 0.31 1.01 -0.75 4.39 4.93 1zjwA1 THR 137 HB -0.02 0.03 0.13 -0.04 4.32 4.41 1zjwA1 THR 137 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1zjwA1 GLN 138 H -0.02 0.11 -0.20 -0.55 8.47 7.82 1zjwA1 GLN 138 HA -0.02 0.23 0.88 -0.75 4.36 4.69 1zjwA1 GLN 138 HB2 -0.02 -0.16 0.07 -0.04 2.15 2.00 1zjwA1 GLN 138 HB3 -0.02 0.15 0.03 -0.04 2.02 2.13 1zjwA1 GLN 138 HG2 -0.02 0.10 -0.06 -0.04 2.40 2.38 1zjwA1 GLN 138 HG3 -0.02 -0.18 -0.47 -0.04 2.39 1.67 1zjwA1 GLN 138 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1zjwA1 GLN 138 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 1zjwA1 PRO 139 HA -0.01 0.11 0.47 -0.51 4.44 4.51 1zjwA1 PRO 139 HB2 -0.01 0.13 0.06 -0.04 2.28 2.42 1zjwA1 PRO 139 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1zjwA1 PRO 139 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1zjwA1 PRO 139 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.02 1zjwA1 PRO 139 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 1zjwA1 PRO 139 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 1zjwA1 GLY 140 H 0.00 0.42 0.36 -0.55 8.43 8.66 1zjwA1 GLY 140 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 1zjwA1 GLY 140 HA3 0.02 0.17 0.24 -0.51 4.01 3.94 1zjwA1 LYS 141 H 0.06 0.73 0.28 -0.55 8.42 8.93 1zjwA1 LYS 141 HA 0.02 0.09 0.84 -0.75 4.32 4.51 1zjwA1 LYS 141 HB2 -0.03 -0.04 0.00 -0.04 1.87 1.76 1zjwA1 LYS 141 HB3 -0.06 0.05 -0.17 -0.04 1.79 1.57 1zjwA1 LYS 141 HG2 -0.16 0.10 0.10 -0.04 1.46 1.45 1zjwA1 LYS 141 HG3 -0.17 -0.04 -0.12 -0.04 1.46 1.09 1zjwA1 LYS 141 HD2 -0.32 -0.03 -0.07 -0.04 1.69 1.23 1zjwA1 LYS 141 HD3 -0.23 0.01 -0.06 -0.04 1.68 1.36 1zjwA1 LYS 141 HE2 -0.56 0.13 -0.04 -0.04 2.99 2.48 1zjwA1 LYS 141 HE3 -1.90 -0.07 -0.08 -0.04 2.99 0.91 1zjwA1 ASN 142 H 0.04 0.11 0.09 -0.55 8.53 8.22 1zjwA1 ASN 142 HA 0.06 -0.01 0.43 -0.75 4.76 4.49 1zjwA1 ASN 142 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1zjwA1 ASN 142 HB3 -0.02 0.09 -0.02 -0.04 2.79 2.80 1zjwA1 ASN 142 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1zjwA1 ASN 142 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1zjwA1 SER 143 H 0.04 0.09 0.19 -0.55 8.46 8.23 1zjwA1 SER 143 HA -0.25 0.15 0.44 -0.75 4.49 4.08 1zjwA1 SER 143 HB2 -0.04 0.12 0.12 -0.04 3.95 4.12 1zjwA1 SER 143 HB3 0.04 0.00 0.09 -0.04 3.93 4.02 1zjwA1 PRO 144 HA -0.15 0.17 0.49 -0.51 4.44 4.44 1zjwA1 PRO 144 HB2 -0.44 0.03 0.05 -0.04 2.28 1.88 1zjwA1 PRO 144 HB3 -0.17 0.07 0.11 -0.04 2.02 1.99 1zjwA1 PRO 144 HG2 -1.33 -0.02 0.01 -0.04 2.03 0.65 1zjwA1 PRO 144 HG3 -0.35 0.06 0.05 -0.04 2.03 1.75 1zjwA1 PRO 144 HD2 -0.32 0.01 0.23 -0.04 3.68 3.56 1zjwA1 PRO 144 HD3 -0.17 0.23 0.18 -0.04 3.65 3.85 1zjwA1 TYR 145 H -0.11 0.04 -0.34 -0.55 8.29 7.33 1zjwA1 TYR 145 HA -0.02 0.21 0.73 -0.75 4.56 4.72 1zjwA1 TYR 145 HB2 0.07 -0.04 0.04 -0.04 3.06 3.09 1zjwA1 TYR 145 HB3 0.05 0.12 0.17 -0.04 2.98 3.27 1zjwA1 TYR 145 HD2 -0.02 0.00 0.00 -0.04 7.15 7.10 1zjwA1 TYR 145 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1zjwA1 ARG 146 H -0.15 0.33 -0.45 -0.55 8.46 7.64 1zjwA1 ARG 146 HA -1.26 0.05 0.20 -0.75 4.34 2.58 1zjwA1 ARG 146 HB2 -0.28 -0.08 0.06 -0.04 1.90 1.56 1zjwA1 ARG 146 HB3 -0.22 0.07 -0.05 -0.04 1.80 1.56 1zjwA1 ARG 146 HG2 -0.32 0.07 -0.09 -0.04 1.67 1.30 1zjwA1 ARG 146 HG3 -0.81 -0.00 -0.01 -0.04 1.67 0.81 1zjwA1 ARG 146 HD2 -0.10 -0.15 0.03 -0.04 3.22 2.97 1zjwA1 ARG 146 HD3 -0.10 0.03 -0.03 -0.04 3.22 3.07 1zjwA1 ASP 147 H -0.12 0.08 -0.45 -0.55 8.40 7.37 1zjwA1 ASP 147 HA -0.10 0.36 1.00 -0.75 4.63 5.13 1zjwA1 ASP 147 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.60 1zjwA1 ASP 147 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 1zjwA1 ARG 148 H -0.01 0.29 -0.26 -0.55 8.46 7.93 1zjwA1 ARG 148 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 1zjwA1 ARG 148 HB2 0.09 0.02 0.04 -0.04 1.90 2.01 1zjwA1 ARG 148 HB3 0.07 -0.14 0.12 -0.04 1.80 1.81 1zjwA1 ARG 148 HG2 0.09 -0.07 0.04 -0.04 1.67 1.69 1zjwA1 ARG 148 HG3 0.13 0.40 0.14 -0.04 1.67 2.30 1zjwA1 ARG 148 HD2 0.10 -0.09 0.01 -0.04 3.22 3.20 1zjwA1 ARG 148 HD3 0.14 -0.03 0.03 -0.04 3.22 3.32 1zjwA1 SER 149 H 0.04 0.01 0.20 -0.55 8.46 8.15 1zjwA1 SER 149 HA 0.02 0.26 0.52 -0.75 4.49 4.54 1zjwA1 SER 149 HB2 0.02 -0.01 0.19 -0.04 3.95 4.12 1zjwA1 SER 149 HB3 0.02 0.12 0.17 -0.04 3.93 4.21 1zjwA1 VAL 150 H 0.02 0.21 0.20 -0.55 8.24 8.13 1zjwA1 VAL 150 HA 0.03 0.21 0.42 -0.75 4.13 4.04 1zjwA1 VAL 150 HB 0.02 -0.11 0.18 -0.04 2.12 2.17 1zjwA1 VAL 150 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1zjwA1 VAL 150 HG23 0.02 0.10 0.12 -0.04 0.95 1.15 1zjwA1 GLU 151 H 0.03 0.09 -0.09 -0.55 8.60 8.09 1zjwA1 GLU 151 HA 0.03 0.10 0.35 -0.75 4.29 4.03 1zjwA1 GLU 151 HB2 0.03 -0.05 0.07 -0.04 2.09 2.09 1zjwA1 GLU 151 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 1zjwA1 GLU 151 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1zjwA1 GLU 151 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1zjwA1 GLU 152 H 0.04 0.07 -0.32 -0.55 8.60 7.84 1zjwA1 GLU 152 HA 0.05 0.06 0.41 -0.75 4.29 4.05 1zjwA1 GLU 152 HB2 0.06 0.11 0.11 -0.04 2.09 2.33 1zjwA1 GLU 152 HB3 0.07 0.03 0.02 -0.04 1.99 2.06 1zjwA1 GLU 152 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 1zjwA1 GLU 152 HG3 0.04 -0.08 0.09 -0.04 2.34 2.34 1zjwA1 ASN 153 H 0.06 0.62 -0.10 -0.55 8.53 8.56 1zjwA1 ASN 153 HA 0.08 -0.06 0.43 -0.75 4.76 4.45 1zjwA1 ASN 153 HB2 0.04 0.18 0.16 -0.04 2.88 3.21 1zjwA1 ASN 153 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 1zjwA1 ASN 153 HD21 0.12 0.06 -0.07 -0.04 7.03 7.09 1zjwA1 ASN 153 HD22 0.07 0.04 -0.09 -0.04 7.74 7.71 1zjwA1 LEU 154 H 0.06 0.62 -0.19 -0.55 8.37 8.31 1zjwA1 LEU 154 HA 0.12 0.01 0.37 -0.75 4.35 4.10 1zjwA1 LEU 154 HB2 0.05 0.22 0.16 -0.04 1.64 2.02 1zjwA1 LEU 154 HB3 0.06 -0.00 0.01 -0.04 1.64 1.66 1zjwA1 LEU 154 HG 0.06 -0.03 -0.00 -0.04 1.64 1.63 1zjwA1 LEU 154 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 1zjwA1 LEU 154 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.81 1zjwA1 ALA 155 H 0.07 0.56 -0.11 -0.55 8.40 8.37 1zjwA1 ALA 155 HA 0.05 0.02 0.42 -0.75 4.34 4.07 1zjwA1 ALA 155 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1zjwA1 LEU 156 H 0.10 0.81 0.01 -0.55 8.37 8.75 1zjwA1 LEU 156 HA 0.17 0.00 0.40 -0.75 4.35 4.18 1zjwA1 LEU 156 HB2 0.12 0.17 0.16 -0.04 1.64 2.05 1zjwA1 LEU 156 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.65 1zjwA1 LEU 156 HG 0.24 -0.00 -0.02 -0.04 1.64 1.81 1zjwA1 LEU 156 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 1zjwA1 LEU 156 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1zjwA1 PHE 157 H 0.23 0.74 -0.22 -0.55 8.34 8.54 1zjwA1 PHE 157 HA 0.01 -0.03 0.39 -0.75 4.62 4.23 1zjwA1 PHE 157 HB2 -0.02 0.08 0.04 -0.04 3.15 3.20 1zjwA1 PHE 157 HB3 -0.01 0.13 0.09 -0.04 3.06 3.23 1zjwA1 PHE 157 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 1zjwA1 PHE 157 HE2 -0.44 0.02 -0.08 -0.04 7.38 6.83 1zjwA1 PHE 157 HZ -0.87 -0.01 -0.10 -0.04 7.32 6.30 1zjwA1 GLU 158 H 0.09 0.55 -0.16 -0.55 8.60 8.54 1zjwA1 GLU 158 HA -0.14 0.00 0.42 -0.75 4.29 3.82 1zjwA1 GLU 158 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 1zjwA1 GLU 158 HB3 0.01 0.17 0.16 -0.04 1.99 2.30 1zjwA1 GLU 158 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 1zjwA1 GLU 158 HG3 -0.04 -0.01 -0.19 -0.04 2.34 2.06 1zjwA1 LYS 159 H 0.05 0.42 -0.34 -0.55 8.42 7.99 1zjwA1 LYS 159 HA -0.05 0.02 0.37 -0.75 4.32 3.91 1zjwA1 LYS 159 HB2 0.01 0.11 0.11 -0.04 1.87 2.06 1zjwA1 LYS 159 HB3 0.11 0.12 0.02 -0.04 1.79 2.00 1zjwA1 LYS 159 HG2 -0.17 -0.05 0.01 -0.04 1.46 1.21 1zjwA1 LYS 159 HG3 -0.20 -0.00 -0.04 -0.04 1.46 1.18 1zjwA1 LYS 159 HD2 -1.44 0.03 -0.25 -0.04 1.69 -0.01 1zjwA1 LYS 159 HD3 -0.56 -0.26 -0.37 -0.04 1.68 0.45 1zjwA1 LYS 159 HE2 -1.06 0.15 -0.09 -0.04 2.99 1.95 1zjwA1 LYS 159 HE3 -0.40 -0.02 -0.02 -0.04 2.99 2.51 1zjwA1 MET 160 H 0.15 0.52 -0.21 -0.55 8.47 8.37 1zjwA1 MET 160 HA 0.25 -0.03 0.28 -0.75 4.52 4.27 1zjwA1 MET 160 HB2 -0.01 0.20 0.11 -0.04 2.15 2.41 1zjwA1 MET 160 HB3 0.01 -0.07 -0.17 -0.04 2.03 1.77 1zjwA1 MET 160 HG2 0.04 -0.04 -0.16 -0.04 2.63 2.43 1zjwA1 MET 160 HG3 0.22 0.18 -0.05 -0.04 2.56 2.87 1zjwA1 MET 160 HE3 0.06 -0.00 -0.27 -0.04 2.10 1.85 1zjwA1 ARG 161 H -0.22 0.61 -0.17 -0.55 8.46 8.13 1zjwA1 ARG 161 HA -0.18 -0.07 0.38 -0.75 4.34 3.71 1zjwA1 ARG 161 HB2 -0.47 0.06 0.10 -0.04 1.90 1.55 1zjwA1 ARG 161 HB3 -0.24 0.10 0.11 -0.04 1.80 1.72 1zjwA1 ARG 161 HG2 -0.26 -0.04 0.09 -0.04 1.67 1.42 1zjwA1 ARG 161 HG3 -0.30 -0.05 0.02 -0.04 1.67 1.30 1zjwA1 ARG 161 HD2 -0.58 -0.03 -0.01 -0.04 3.22 2.55 1zjwA1 ARG 161 HD3 -0.36 -0.02 -0.02 -0.04 3.22 2.79 1zjwA1 ALA 162 H -0.09 0.61 -0.24 -0.55 8.40 8.14 1zjwA1 ALA 162 HA -0.10 0.05 0.46 -0.75 4.34 3.99 1zjwA1 ALA 162 HB3 -0.07 -0.03 0.10 -0.04 1.41 1.38 1zjwA1 GLY 163 H 0.01 0.34 -0.53 -0.55 8.43 7.71 1zjwA1 GLY 163 HA2 0.25 0.03 0.26 -0.51 4.01 4.04 1zjwA1 GLY 163 HA3 0.19 0.10 0.62 -0.51 4.01 4.42 1zjwA1 GLY 164 H 0.00 0.60 -0.02 -0.55 8.43 8.47 1zjwA1 GLY 164 HA2 -0.07 0.08 0.35 -0.51 4.01 3.86 1zjwA1 GLY 164 HA3 -0.17 -0.04 0.24 -0.51 4.01 3.53 1zjwA1 PHE 165 H 0.22 0.17 -0.48 -0.55 8.34 7.69 1zjwA1 PHE 165 HA 0.05 0.15 0.87 -0.75 4.62 4.93 1zjwA1 PHE 165 HB2 0.03 -0.05 -0.09 -0.04 3.15 3.00 1zjwA1 PHE 165 HB3 0.04 0.09 -0.16 -0.04 3.06 2.98 1zjwA1 PHE 165 HD2 0.01 -0.05 -0.14 -0.04 7.28 7.06 1zjwA1 PHE 165 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1zjwA1 PHE 165 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.16 1zjwA1 GLU 166 H 0.25 0.10 0.09 -0.55 8.60 8.50 1zjwA1 GLU 166 HA 0.28 0.11 0.49 -0.75 4.29 4.42 1zjwA1 GLU 166 HB2 0.13 0.01 0.02 -0.04 2.09 2.21 1zjwA1 GLU 166 HB3 0.12 -0.02 0.13 -0.04 1.99 2.18 1zjwA1 GLU 166 HG2 0.05 0.04 0.01 -0.04 2.34 2.41 1zjwA1 GLU 166 HG3 0.10 -0.00 0.06 -0.04 2.34 2.45 1zjwA1 GLU 167 H 0.26 0.10 0.16 -0.55 8.60 8.57 1zjwA1 GLU 167 HA 0.09 0.07 0.44 -0.75 4.29 4.14 1zjwA1 GLU 167 HB2 0.13 -0.03 0.16 -0.04 2.09 2.32 1zjwA1 GLU 167 HB3 0.08 0.05 0.10 -0.04 1.99 2.18 1zjwA1 GLU 167 HG2 0.06 0.13 -0.17 -0.04 2.34 2.32 1zjwA1 GLU 167 HG3 0.41 -0.01 0.09 -0.04 2.34 2.79 1zjwA1 GLY 168 H 0.02 0.16 0.27 -0.55 8.43 8.34 1zjwA1 GLY 168 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 1zjwA1 GLY 168 HA3 0.02 0.07 0.47 -0.51 4.01 4.05 1zjwA1 LYS 169 H 0.02 0.41 -0.65 -0.55 8.42 7.64 1zjwA1 LYS 169 HA -0.04 0.09 0.50 -0.75 4.32 4.11 1zjwA1 LYS 169 HB2 0.12 0.29 0.00 -0.04 1.87 2.24 1zjwA1 LYS 169 HB3 0.10 -0.04 0.03 -0.04 1.79 1.84 1zjwA1 LYS 169 HG2 0.13 -0.08 0.03 -0.04 1.46 1.50 1zjwA1 LYS 169 HG3 0.06 -0.00 0.06 -0.04 1.46 1.54 1zjwA1 LYS 169 HD2 0.03 0.01 -0.28 -0.04 1.69 1.40 1zjwA1 LYS 169 HD3 0.07 0.07 -0.16 -0.04 1.68 1.62 1zjwA1 LYS 169 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 1zjwA1 LYS 169 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1zjwA1 ALA 170 H -0.15 0.08 -0.29 -0.55 8.40 7.49 1zjwA1 ALA 170 HA -0.32 0.29 0.49 -0.75 4.34 4.04 1zjwA1 ALA 170 HB3 -0.89 0.02 -0.10 -0.04 1.41 0.40 1zjwA1 CYS 171 H -0.19 0.57 0.33 -0.55 8.50 8.66 1zjwA1 CYS 171 HA -0.04 0.09 0.66 -0.75 4.58 4.53 1zjwA1 CYS 171 HB2 -0.05 0.22 0.26 -0.04 2.97 3.36 1zjwA1 CYS 171 HB3 -0.06 -0.05 -0.08 -0.04 2.97 2.74 1zjwA1 LEU 172 H -0.00 0.47 0.33 -0.55 8.37 8.62 1zjwA1 LEU 172 HA -0.23 0.23 0.96 -0.75 4.35 4.55 1zjwA1 LEU 172 HB2 -0.11 0.01 -0.01 -0.04 1.64 1.49 1zjwA1 LEU 172 HB3 -0.06 -0.18 0.13 -0.04 1.64 1.49 1zjwA1 LEU 172 HG -0.33 0.10 -0.17 -0.04 1.64 1.19 1zjwA1 LEU 172 HD13 -0.43 0.03 -0.30 -0.04 0.93 0.19 1zjwA1 LEU 172 HD23 -0.79 0.00 -0.15 -0.04 0.89 -0.09 1zjwA1 ARG 173 H -0.52 0.73 0.36 -0.55 8.46 8.48 1zjwA1 ARG 173 HA -0.24 0.08 1.02 -0.75 4.34 4.44 1zjwA1 ARG 173 HB2 -1.09 -0.04 -0.00 -0.04 1.90 0.74 1zjwA1 ARG 173 HB3 -0.28 0.24 -0.09 -0.04 1.80 1.63 1zjwA1 ARG 173 HG2 -0.21 -0.10 -0.31 -0.04 1.67 1.01 1zjwA1 ARG 173 HG3 -0.30 -0.11 -0.12 -0.04 1.67 1.10 1zjwA1 ARG 173 HD2 -0.09 0.48 0.01 -0.04 3.22 3.58 1zjwA1 ARG 173 HD3 -0.08 -0.11 -0.06 -0.04 3.22 2.92 1zjwA1 ALA 174 H -0.17 0.71 0.12 -0.55 8.40 8.51 1zjwA1 ALA 174 HA -0.01 0.21 0.76 -0.75 4.34 4.54 1zjwA1 ALA 174 HB3 -0.25 -0.01 0.02 -0.04 1.41 1.12 1zjwA1 LYS 175 H 0.15 0.82 -0.04 -0.55 8.42 8.80 1zjwA1 LYS 175 HA 0.15 0.04 0.71 -0.75 4.32 4.47 1zjwA1 LYS 175 HB2 0.25 -0.06 -0.22 -0.04 1.87 1.80 1zjwA1 LYS 175 HB3 0.16 0.07 0.21 -0.04 1.79 2.19 1zjwA1 LYS 175 HG2 0.05 0.02 -0.09 -0.04 1.46 1.39 1zjwA1 LYS 175 HG3 0.01 -0.10 -0.04 -0.04 1.46 1.29 1zjwA1 LYS 175 HD2 0.05 0.20 0.12 -0.04 1.69 2.03 1zjwA1 LYS 175 HD3 -0.03 -0.10 0.00 -0.04 1.68 1.51 1zjwA1 LYS 175 HE2 -0.14 0.04 -0.01 -0.04 2.99 2.83 1zjwA1 LYS 175 HE3 0.15 -0.11 -0.18 -0.04 2.99 2.81 1zjwA1 ILE 176 H -0.10 0.10 -0.04 -0.55 8.25 7.65 1zjwA1 ILE 176 HA -0.11 0.30 1.06 -0.75 4.18 4.69 1zjwA1 ILE 176 HB -0.30 0.08 0.31 -0.04 1.89 1.94 1zjwA1 ILE 176 HG12 -1.12 0.12 -0.44 -0.04 1.49 0.01 1zjwA1 ILE 176 HG13 -0.60 -0.03 -0.27 -0.04 1.21 0.28 1zjwA1 ILE 176 HG23 -0.35 -0.01 0.04 -0.04 0.93 0.56 1zjwA1 ILE 176 HD13 -1.52 -0.00 -0.04 -0.04 0.88 -0.72 1zjwA1 ASP 177 H -0.11 0.47 0.21 -0.55 8.40 8.42 1zjwA1 ASP 177 HA -0.01 0.16 0.86 -0.75 4.63 4.88 1zjwA1 ASP 177 HB2 -0.01 0.12 -0.21 -0.04 2.71 2.57 1zjwA1 ASP 177 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.75 1zjwA1 MET 178 H -0.00 0.20 0.00 -0.55 8.47 8.12 1zjwA1 MET 178 HA 0.01 0.09 0.30 -0.75 4.52 4.16 1zjwA1 MET 178 HB2 0.02 -0.03 -0.14 -0.04 2.15 1.95 1zjwA1 MET 178 HB3 0.03 0.07 -0.39 -0.04 2.03 1.70 1zjwA1 MET 178 HG2 0.03 -0.06 -0.13 -0.04 2.63 2.43 1zjwA1 MET 178 HG3 0.06 0.06 -0.51 -0.04 2.56 2.13 1zjwA1 MET 178 HE3 0.08 0.04 -0.04 -0.04 2.10 2.13 1zjwA1 ALA 179 H 0.00 -0.04 -0.71 -0.55 8.40 7.11 1zjwA1 ALA 179 HA 0.00 0.20 0.96 -0.75 4.34 4.75 1zjwA1 ALA 179 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1zjwA1 SER 180 H 0.01 0.44 -0.17 -0.55 8.46 8.20 1zjwA1 SER 180 HA 0.03 0.10 0.52 -0.75 4.49 4.39 1zjwA1 SER 180 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 1zjwA1 SER 180 HB3 0.04 0.13 0.00 -0.04 3.93 4.06 1zjwA1 PRO 181 HA -0.07 0.17 0.38 -0.51 4.44 4.41 1zjwA1 PRO 181 HB2 -0.25 -0.02 0.01 -0.04 2.28 1.97 1zjwA1 PRO 181 HB3 -0.10 0.07 0.09 -0.04 2.02 2.03 1zjwA1 PRO 181 HG2 -0.23 -0.06 0.06 -0.04 2.03 1.76 1zjwA1 PRO 181 HG3 -0.09 0.05 0.07 -0.04 2.03 2.01 1zjwA1 PRO 181 HD2 0.06 0.04 0.24 -0.04 3.68 3.97 1zjwA1 PRO 181 HD3 -0.01 0.22 0.18 -0.04 3.65 4.00 1zjwA1 PHE 182 H 0.11 0.09 -0.33 -0.55 8.34 7.66 1zjwA1 PHE 182 HA -0.01 0.07 0.57 -0.75 4.62 4.50 1zjwA1 PHE 182 HB2 -0.01 0.03 0.09 -0.04 3.15 3.21 1zjwA1 PHE 182 HB3 -0.01 -0.12 -0.02 -0.04 3.06 2.87 1zjwA1 PHE 182 HD2 0.00 -0.04 0.04 -0.04 7.28 7.24 1zjwA1 PHE 182 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 1zjwA1 PHE 182 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1zjwA1 ILE 183 H 0.06 0.18 0.11 -0.55 8.25 8.06 1zjwA1 ILE 183 HA 0.03 0.27 0.26 -0.75 4.18 3.99 1zjwA1 ILE 183 HB 0.03 -0.12 0.06 -0.04 1.89 1.81 1zjwA1 ILE 183 HG12 0.00 0.19 -0.12 -0.04 1.49 1.52 1zjwA1 ILE 183 HG13 -0.00 0.06 0.03 -0.04 1.21 1.25 1zjwA1 ILE 183 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1zjwA1 ILE 183 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1zjwA1 VAL 184 H 0.11 0.01 -0.34 -0.55 8.24 7.46 1zjwA1 VAL 184 HA 0.02 0.10 0.27 -0.75 4.13 3.77 1zjwA1 VAL 184 HB 0.07 -0.07 -0.05 -0.04 2.12 2.04 1zjwA1 VAL 184 HG13 0.01 0.01 -0.28 -0.04 0.97 0.68 1zjwA1 VAL 184 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1zjwA1 MET 185 H 0.06 0.38 -0.54 -0.55 8.47 7.82 1zjwA1 MET 185 HA -0.16 0.12 0.59 -0.75 4.52 4.31 1zjwA1 MET 185 HB2 0.03 0.14 0.04 -0.04 2.15 2.32 1zjwA1 MET 185 HB3 -0.12 -0.05 0.15 -0.04 2.03 1.97 1zjwA1 MET 185 HG2 -0.05 -0.11 -0.10 -0.04 2.63 2.32 1zjwA1 MET 185 HG3 -0.07 0.02 -0.03 -0.04 2.56 2.44 1zjwA1 MET 185 HE3 -0.16 0.03 -0.05 -0.04 2.10 1.87 1zjwA1 ARG 186 H -0.02 0.47 -0.46 -0.55 8.46 7.90 1zjwA1 ARG 186 HA -0.03 0.08 0.38 -0.75 4.34 4.03 1zjwA1 ARG 186 HB2 0.00 -0.00 0.20 -0.04 1.90 2.06 1zjwA1 ARG 186 HB3 0.01 0.02 0.13 -0.04 1.80 1.91 1zjwA1 ARG 186 HG2 0.01 -0.13 -0.06 -0.04 1.67 1.45 1zjwA1 ARG 186 HG3 0.01 -0.02 0.13 -0.04 1.67 1.75 1zjwA1 ARG 186 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 1zjwA1 ARG 186 HD3 0.01 0.14 -0.16 -0.04 3.22 3.17 1zjwA1 ASP 187 H -0.11 0.26 -0.10 -0.55 8.40 7.90 1zjwA1 ASP 187 HA -0.12 0.13 0.31 -0.75 4.63 4.19 1zjwA1 ASP 187 HB2 0.03 0.10 -0.24 -0.04 2.71 2.56 1zjwA1 ASP 187 HB3 0.05 -0.04 0.14 -0.04 2.70 2.81 1zjwA1 PRO 188 HA -0.05 0.04 0.35 -0.51 4.44 4.27 1zjwA1 PRO 188 HB2 -0.05 -0.03 -0.08 -0.04 2.28 2.08 1zjwA1 PRO 188 HB3 -0.05 0.18 0.09 -0.04 2.02 2.19 1zjwA1 PRO 188 HG2 -0.18 -0.06 -0.03 -0.04 2.03 1.72 1zjwA1 PRO 188 HG3 -0.18 0.03 0.01 -0.04 2.03 1.85 1zjwA1 PRO 188 HD2 -0.29 0.03 0.03 -0.04 3.68 3.41 1zjwA1 PRO 188 HD3 -0.17 0.15 -0.17 -0.04 3.65 3.43 1zjwA1 VAL 189 H -0.05 0.08 0.17 -0.55 8.24 7.89 1zjwA1 VAL 189 HA -0.13 0.16 0.71 -0.75 4.13 4.12 1zjwA1 VAL 189 HB -0.04 -0.10 0.11 -0.04 2.12 2.06 1zjwA1 VAL 189 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.66 1zjwA1 VAL 189 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 1zjwA1 LEU 190 H -0.17 0.65 0.37 -0.55 8.37 8.67 1zjwA1 LEU 190 HA -0.21 0.05 0.82 -0.75 4.35 4.26 1zjwA1 LEU 190 HB2 -0.30 0.01 -0.04 -0.04 1.64 1.27 1zjwA1 LEU 190 HB3 -0.96 -0.04 -0.02 -0.04 1.64 0.58 1zjwA1 LEU 190 HG -0.59 0.04 -0.12 -0.04 1.64 0.94 1zjwA1 LEU 190 HD13 -0.10 -0.01 -0.27 -0.04 0.93 0.51 1zjwA1 LEU 190 HD23 -0.22 0.02 -0.33 -0.04 0.89 0.32 1zjwA1 TYR 191 H -0.02 0.38 0.29 -0.55 8.29 8.39 1zjwA1 TYR 191 HA -0.03 0.31 0.94 -0.75 4.56 5.03 1zjwA1 TYR 191 HB2 0.03 -0.09 0.03 -0.04 3.06 2.99 1zjwA1 TYR 191 HB3 0.07 0.05 -0.16 -0.04 2.98 2.90 1zjwA1 TYR 191 HD2 -0.15 -0.04 -0.36 -0.04 7.15 6.56 1zjwA1 TYR 191 HE2 -0.17 0.06 -0.22 -0.04 6.85 6.48 1zjwA1 ARG 192 H 0.12 0.54 0.30 -0.55 8.46 8.86 1zjwA1 ARG 192 HA 0.03 0.17 0.93 -0.75 4.34 4.72 1zjwA1 ARG 192 HB2 0.03 0.04 0.05 -0.04 1.90 1.98 1zjwA1 ARG 192 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 1zjwA1 ARG 192 HG2 0.02 -0.03 -0.12 -0.04 1.67 1.50 1zjwA1 ARG 192 HG3 0.05 0.13 0.08 -0.04 1.67 1.89 1zjwA1 ARG 192 HD2 0.07 -0.01 -0.16 -0.04 3.22 3.08 1zjwA1 ARG 192 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 1zjwA1 ILE 193 H 0.00 0.12 0.26 -0.55 8.25 8.09 1zjwA1 ILE 193 HA -0.06 0.26 0.91 -0.75 4.18 4.54 1zjwA1 ILE 193 HB -0.01 -0.24 0.18 -0.04 1.89 1.77 1zjwA1 ILE 193 HG12 -0.03 0.08 -0.10 -0.04 1.49 1.40 1zjwA1 ILE 193 HG13 -0.01 -0.06 -0.01 -0.04 1.21 1.09 1zjwA1 ILE 193 HG23 -0.29 0.07 -0.17 -0.04 0.93 0.50 1zjwA1 ILE 193 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.77 1zjwA1 LYS 194 H -0.11 0.99 0.28 -0.55 8.42 9.03 1zjwA1 LYS 194 HA -0.00 0.03 0.71 -0.75 4.32 4.31 1zjwA1 LYS 194 HB2 0.19 0.01 -0.02 -0.04 1.87 2.01 1zjwA1 LYS 194 HB3 0.03 -0.04 -0.08 -0.04 1.79 1.66 1zjwA1 LYS 194 HG2 0.04 0.11 0.01 -0.04 1.46 1.57 1zjwA1 LYS 194 HG3 0.07 -0.05 -0.64 -0.04 1.46 0.80 1zjwA1 LYS 194 HD2 -0.06 -0.02 -0.10 -0.04 1.69 1.47 1zjwA1 LYS 194 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.49 1zjwA1 LYS 194 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 1zjwA1 LYS 194 HE3 0.03 0.01 -0.10 -0.04 2.99 2.88 1zjwA1 PHE 195 H 0.14 0.13 0.06 -0.55 8.34 8.12 1zjwA1 PHE 195 HA 0.12 0.18 0.70 -0.75 4.62 4.87 1zjwA1 PHE 195 HB2 0.06 -0.05 0.25 -0.04 3.15 3.37 1zjwA1 PHE 195 HB3 0.06 0.03 0.14 -0.04 3.06 3.25 1zjwA1 PHE 195 HD2 0.05 -0.03 0.05 -0.04 7.28 7.31 1zjwA1 PHE 195 HE2 0.04 -0.02 0.04 -0.04 7.38 7.41 1zjwA1 PHE 195 HZ 0.04 0.19 0.01 -0.04 7.32 7.52 1zjwA1 ALA 196 H 0.21 0.60 0.04 -0.55 8.40 8.71 1zjwA1 ALA 196 HA 0.11 0.10 0.73 -0.75 4.34 4.52 1zjwA1 ALA 196 HB3 0.02 0.00 -0.16 -0.04 1.41 1.23 1zjwA1 GLU 197 H 0.08 0.10 0.08 -0.55 8.60 8.32 1zjwA1 GLU 197 HA 0.15 0.29 0.53 -0.75 4.29 4.51 1zjwA1 GLU 197 HB2 0.08 0.01 0.03 -0.04 2.09 2.16 1zjwA1 GLU 197 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1zjwA1 GLU 197 HG2 0.07 0.03 -0.29 -0.04 2.34 2.11 1zjwA1 GLU 197 HG3 0.08 -0.08 -0.20 -0.04 2.34 2.10 1zjwA1 HIS 198 H 0.25 0.84 0.38 -0.55 8.41 9.34 1zjwA1 HIS 198 HA -0.09 0.13 0.79 -0.75 4.63 4.71 1zjwA1 HIS 198 HB2 0.28 0.24 0.10 -0.04 3.26 3.84 1zjwA1 HIS 198 HB3 0.16 -0.21 0.15 -0.04 3.20 3.26 1zjwA1 HIS 198 HD2 -0.04 0.07 -0.03 -0.04 6.97 6.93 1zjwA1 HIS 198 HE1 -0.32 -0.02 0.02 -0.04 7.75 7.39 1zjwA1 HIS 199 H -0.71 0.21 0.13 -0.55 8.41 7.50 1zjwA1 HIS 199 HA -0.05 0.14 0.35 -0.75 4.63 4.32 1zjwA1 HIS 199 HB2 -0.14 -0.00 0.10 -0.04 3.26 3.18 1zjwA1 HIS 199 HB3 -0.15 0.05 0.08 -0.04 3.20 3.14 1zjwA1 HIS 199 HD2 -0.23 0.17 -0.18 -0.04 6.97 6.68 1zjwA1 HIS 199 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 1zjwA1 GLN 200 H 0.37 -0.15 -0.53 -0.55 8.47 7.62 1zjwA1 GLN 200 HA -0.02 0.31 1.03 -0.75 4.36 4.92 1zjwA1 GLN 200 HB2 0.01 -0.06 0.00 -0.04 2.15 2.06 1zjwA1 GLN 200 HB3 -0.20 0.07 -0.02 -0.04 2.02 1.82 1zjwA1 GLN 200 HG2 0.25 -0.13 -0.26 -0.04 2.40 2.23 1zjwA1 GLN 200 HG3 -0.25 -0.06 -0.05 -0.04 2.39 1.98 1zjwA1 GLN 200 HE21 -0.22 0.04 -0.03 -0.04 6.97 6.72 1zjwA1 GLN 200 HE22 0.09 -0.12 -0.16 -0.04 7.69 7.45 1zjwA1 THR 201 H 0.28 -0.08 0.03 -0.55 8.28 7.97 1zjwA1 THR 201 HA 0.08 0.29 0.87 -0.75 4.39 4.88 1zjwA1 THR 201 HB 0.34 0.00 0.15 -0.04 4.32 4.78 1zjwA1 THR 201 HG23 0.03 0.00 -0.07 -0.04 1.22 1.14 1zjwA1 GLY 202 H 0.14 0.37 -0.06 -0.55 8.43 8.33 1zjwA1 GLY 202 HA2 0.09 0.11 0.35 -0.51 4.01 4.04 1zjwA1 GLY 202 HA3 0.07 0.04 0.41 -0.51 4.01 4.02 1zjwA1 ASN 203 H 0.06 0.18 0.21 -0.55 8.53 8.43 1zjwA1 ASN 203 HA 0.14 0.26 0.95 -0.75 4.76 5.36 1zjwA1 ASN 203 HB2 0.04 0.00 0.09 -0.04 2.88 2.98 1zjwA1 ASN 203 HB3 0.07 0.07 0.16 -0.04 2.79 3.04 1zjwA1 ASN 203 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 1zjwA1 ASN 203 HD22 0.04 0.02 -0.04 -0.04 7.74 7.73 1zjwA1 LYS 204 H 0.07 0.39 -0.00 -0.55 8.42 8.32 1zjwA1 LYS 204 HA -0.17 0.10 0.55 -0.75 4.32 4.04 1zjwA1 LYS 204 HB2 -0.11 -0.02 0.15 -0.04 1.87 1.85 1zjwA1 LYS 204 HB3 -0.02 0.01 0.16 -0.04 1.79 1.90 1zjwA1 LYS 204 HG2 -1.19 0.01 -0.19 -0.04 1.46 0.04 1zjwA1 LYS 204 HG3 -0.45 0.01 0.09 -0.04 1.46 1.06 1zjwA1 LYS 204 HD2 -0.11 0.00 0.03 -0.04 1.69 1.57 1zjwA1 LYS 204 HD3 0.04 -0.04 0.01 -0.04 1.68 1.64 1zjwA1 LYS 204 HE2 -0.66 -0.01 -0.03 -0.04 2.99 2.25 1zjwA1 LYS 204 HE3 -0.30 0.02 0.01 -0.04 2.99 2.67 1zjwA1 TRP 205 H 0.17 0.07 -0.12 -0.55 7.97 7.54 1zjwA1 TRP 205 HA -0.23 0.28 1.10 -0.75 4.62 5.01 1zjwA1 TRP 205 HB2 -0.55 -0.07 0.05 -0.04 3.23 2.62 1zjwA1 TRP 205 HB3 -0.69 0.14 0.12 -0.04 3.23 2.76 1zjwA1 TRP 205 HD1 0.04 -0.09 -0.03 -0.04 7.22 7.10 1zjwA1 TRP 205 HE1 0.12 -0.03 -0.04 -0.04 10.20 10.21 1zjwA1 TRP 205 HE3 -0.37 -0.03 0.12 -0.04 7.59 7.26 1zjwA1 TRP 205 HZ2 0.02 -0.10 -0.22 -0.04 7.44 7.10 1zjwA1 TRP 205 HZ3 -0.54 -0.01 0.00 -0.04 7.13 6.54 1zjwA1 TRP 205 HH2 -0.23 -0.01 -0.04 -0.04 7.19 6.87 1zjwA1 CYS 206 H -0.06 0.18 0.22 -0.55 8.50 8.29 1zjwA1 CYS 206 HA -0.04 0.30 0.88 -0.75 4.58 4.96 1zjwA1 CYS 206 HB2 -0.70 -0.11 0.04 -0.04 2.97 2.16 1zjwA1 CYS 206 HB3 -0.01 0.05 -0.09 -0.04 2.97 2.89 1zjwA1 ILE 207 H -0.15 0.04 0.18 -0.55 8.25 7.77 1zjwA1 ILE 207 HA -0.05 0.25 1.05 -0.75 4.18 4.68 1zjwA1 ILE 207 HB 0.05 -0.02 -0.09 -0.04 1.89 1.79 1zjwA1 ILE 207 HG12 -0.00 -0.01 0.09 -0.04 1.49 1.52 1zjwA1 ILE 207 HG13 -0.07 -0.02 0.01 -0.04 1.21 1.09 1zjwA1 ILE 207 HG23 -0.09 0.01 -0.34 -0.04 0.93 0.47 1zjwA1 ILE 207 HD13 -0.45 0.00 -0.10 -0.04 0.88 0.29 1zjwA1 TYR 208 H 0.15 0.57 0.29 -0.55 8.29 8.75 1zjwA1 TYR 208 HA -0.40 0.19 0.98 -0.75 4.56 4.56 1zjwA1 TYR 208 HB2 -0.06 -0.05 0.05 -0.04 3.06 2.95 1zjwA1 TYR 208 HB3 -0.14 0.17 0.06 -0.04 2.98 3.03 1zjwA1 TYR 208 HD2 -0.17 -0.02 -0.13 -0.04 7.15 6.79 1zjwA1 TYR 208 HE2 0.06 0.11 -0.02 -0.04 6.85 6.95 1zjwA1 PRO 209 HA -0.92 0.28 0.70 -0.51 4.44 3.99 1zjwA1 PRO 209 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 1zjwA1 PRO 209 HB3 -0.47 0.03 0.03 -0.04 2.02 1.57 1zjwA1 PRO 209 HG2 0.06 -0.05 0.04 -0.04 2.03 2.05 1zjwA1 PRO 209 HG3 0.01 0.01 0.00 -0.04 2.03 2.01 1zjwA1 PRO 209 HD2 -0.51 0.07 0.25 -0.04 3.68 3.45 1zjwA1 PRO 209 HD3 -0.68 0.17 0.16 -0.04 3.65 3.26 1zjwA1 MET 210 H -0.20 0.69 0.32 -0.55 8.47 8.72 1zjwA1 MET 210 HA 0.03 0.13 0.55 -0.75 4.52 4.47 1zjwA1 MET 210 HB2 -0.02 0.06 0.14 -0.04 2.15 2.30 1zjwA1 MET 210 HB3 0.06 -0.17 0.10 -0.04 2.03 1.98 1zjwA1 MET 210 HG2 -0.07 0.03 -0.44 -0.04 2.63 2.11 1zjwA1 MET 210 HG3 -0.03 0.20 -0.21 -0.04 2.56 2.48 1zjwA1 MET 210 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 1zjwA1 TYR 211 H 0.20 0.18 0.13 -0.55 8.29 8.24 1zjwA1 TYR 211 HA 0.06 0.06 0.36 -0.75 4.56 4.29 1zjwA1 TYR 211 HB2 0.06 0.04 0.10 -0.04 3.06 3.23 1zjwA1 TYR 211 HB3 0.07 -0.00 0.16 -0.04 2.98 3.17 1zjwA1 TYR 211 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.11 1zjwA1 TYR 211 HE2 -0.23 0.03 -0.08 -0.04 6.85 6.54 1zjwA1 ASP 212 H 0.19 0.15 -0.06 -0.55 8.40 8.13 1zjwA1 ASP 212 HA -0.37 0.03 0.27 -0.75 4.63 3.81 1zjwA1 ASP 212 HB2 0.10 0.05 0.01 -0.04 2.71 2.83 1zjwA1 ASP 212 HB3 0.07 0.09 -0.07 -0.04 2.70 2.75 1zjwA1 PHE 213 H 0.08 0.11 -0.50 -0.55 8.34 7.48 1zjwA1 PHE 213 HA -0.10 0.16 0.51 -0.75 4.62 4.43 1zjwA1 PHE 213 HB2 -0.08 -0.01 0.04 -0.04 3.15 3.06 1zjwA1 PHE 213 HB3 -0.16 0.06 0.09 -0.04 3.06 3.01 1zjwA1 PHE 213 HD2 -0.12 -0.00 -0.07 -0.04 7.28 7.05 1zjwA1 PHE 213 HE2 0.09 0.06 -0.13 -0.04 7.38 7.36 1zjwA1 PHE 213 HZ 0.13 -0.01 -0.27 -0.04 7.32 7.13 1zjwA1 THR 214 H -0.05 0.46 -0.08 -0.55 8.28 8.06 1zjwA1 THR 214 HA -0.24 0.07 0.37 -0.75 4.39 3.84 1zjwA1 THR 214 HB -0.04 -0.01 0.08 -0.04 4.32 4.30 1zjwA1 THR 214 HG23 0.04 -0.03 -0.22 -0.04 1.22 0.96 1zjwA1 HIS 215 H -0.30 0.72 0.03 -0.55 8.41 8.32 1zjwA1 HIS 215 HA -0.22 -0.00 0.28 -0.75 4.63 3.93 1zjwA1 HIS 215 HB2 -0.76 0.01 0.04 -0.04 3.26 2.52 1zjwA1 HIS 215 HB3 -0.54 0.03 -0.04 -0.04 3.20 2.61 1zjwA1 HIS 215 HD2 0.10 0.05 -0.29 -0.04 6.97 6.78 1zjwA1 HIS 215 HE1 -0.05 0.04 -0.07 -0.04 7.75 7.62 1zjwA1 CYS 216 H -0.42 0.28 -0.23 -0.55 8.50 7.58 1zjwA1 CYS 216 HA -0.82 0.05 0.38 -0.75 4.58 3.44 1zjwA1 CYS 216 HB2 -1.26 0.10 0.04 -0.04 2.97 1.81 1zjwA1 CYS 216 HB3 -1.50 -0.08 0.10 -0.04 2.97 1.44 1zjwA1 ILE 217 H -0.49 0.27 -0.30 -0.55 8.25 7.18 1zjwA1 ILE 217 HA -0.46 0.11 0.41 -0.75 4.18 3.48 1zjwA1 ILE 217 HB -0.48 0.09 0.09 -0.04 1.89 1.54 1zjwA1 ILE 217 HG12 -0.68 0.02 -0.06 -0.04 1.49 0.73 1zjwA1 ILE 217 HG13 -0.59 -0.04 -0.04 -0.04 1.21 0.50 1zjwA1 ILE 217 HG23 -0.30 -0.01 -0.14 -0.04 0.93 0.44 1zjwA1 ILE 217 HD13 -0.94 0.03 -0.05 -0.04 0.88 -0.12 1zjwA1 SER 218 H -0.38 0.50 -0.18 -0.55 8.46 7.86 1zjwA1 SER 218 HA -0.74 0.02 0.35 -0.75 4.49 3.36 1zjwA1 SER 218 HB2 -0.35 0.07 0.02 -0.04 3.95 3.65 1zjwA1 SER 218 HB3 -0.13 -0.08 -0.11 -0.04 3.93 3.57 1zjwA1 ASP 219 H -0.39 0.53 -0.21 -0.55 8.40 7.79 1zjwA1 ASP 219 HA -0.23 -0.03 0.28 -0.75 4.63 3.90 1zjwA1 ASP 219 HB2 -0.21 0.16 0.10 -0.04 2.71 2.72 1zjwA1 ASP 219 HB3 -0.08 0.02 -0.16 -0.04 2.70 2.44 1zjwA1 ALA 220 H -0.31 0.51 -0.20 -0.55 8.40 7.86 1zjwA1 ALA 220 HA -0.16 0.06 0.34 -0.75 4.34 3.82 1zjwA1 ALA 220 HB3 -0.27 0.02 0.06 -0.04 1.41 1.19 1zjwA1 LEU 221 H -0.32 0.56 -0.14 -0.55 8.37 7.93 1zjwA1 LEU 221 HA -0.15 0.04 0.41 -0.75 4.35 3.89 1zjwA1 LEU 221 HB2 -0.56 0.05 0.10 -0.04 1.64 1.19 1zjwA1 LEU 221 HB3 -0.25 -0.06 0.01 -0.04 1.64 1.30 1zjwA1 LEU 221 HG -0.26 0.17 0.08 -0.04 1.64 1.59 1zjwA1 LEU 221 HD13 -0.25 -0.04 -0.05 -0.04 0.93 0.54 1zjwA1 LEU 221 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1zjwA1 GLU 222 H -0.25 0.36 -0.43 -0.55 8.60 7.73 1zjwA1 GLU 222 HA -0.10 0.08 0.54 -0.75 4.29 4.06 1zjwA1 GLU 222 HB2 -0.21 0.07 0.03 -0.04 2.09 1.94 1zjwA1 GLU 222 HB3 -0.20 -0.07 -0.03 -0.04 1.99 1.65 1zjwA1 GLU 222 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1zjwA1 GLU 222 HG3 -0.10 0.02 -0.11 -0.04 2.34 2.11 1zjwA1 GLY 223 H -0.17 0.35 -0.43 -0.55 8.43 7.63 1zjwA1 GLY 223 HA2 -0.11 0.06 0.22 -0.51 4.01 3.67 1zjwA1 GLY 223 HA3 -0.13 0.04 0.45 -0.51 4.01 3.85 1zjwA1 ILE 224 H -0.23 0.40 -0.11 -0.55 8.25 7.77 1zjwA1 ILE 224 HA -0.22 0.08 0.30 -0.75 4.18 3.58 1zjwA1 ILE 224 HB -0.12 -0.02 -0.07 -0.04 1.89 1.63 1zjwA1 ILE 224 HG12 -0.23 0.07 -0.12 -0.04 1.49 1.17 1zjwA1 ILE 224 HG13 -0.13 -0.13 -0.17 -0.04 1.21 0.74 1zjwA1 ILE 224 HG23 -0.03 -0.02 -0.34 -0.04 0.93 0.51 1zjwA1 ILE 224 HD13 -0.18 -0.05 -0.42 -0.04 0.88 0.20 1zjwA1 THR 225 H -0.04 0.53 0.39 -0.55 8.28 8.60 1zjwA1 THR 225 HA -0.21 0.21 0.85 -0.75 4.39 4.48 1zjwA1 THR 225 HB -1.15 0.01 0.08 -0.04 4.32 3.22 1zjwA1 THR 225 HG23 -0.16 0.10 0.00 -0.04 1.22 1.12 1zjwA1 HIS 226 H 0.02 0.26 0.11 -0.55 8.41 8.25 1zjwA1 HIS 226 HA 0.09 0.34 0.91 -0.75 4.63 5.22 1zjwA1 HIS 226 HB2 -0.05 -0.07 0.09 -0.04 3.26 3.18 1zjwA1 HIS 226 HB3 0.08 0.00 -0.05 -0.04 3.20 3.19 1zjwA1 HIS 226 HD2 0.08 -0.01 -0.10 -0.04 6.97 6.89 1zjwA1 HIS 226 HE1 -0.25 0.07 -0.08 -0.04 7.75 7.45 1zjwA1 SER 227 H 0.02 0.55 -0.02 -0.55 8.46 8.46 1zjwA1 SER 227 HA 0.07 0.03 0.59 -0.75 4.49 4.43 1zjwA1 SER 227 HB2 0.08 0.05 -0.17 -0.04 3.95 3.87 1zjwA1 SER 227 HB3 -0.07 -0.02 -0.09 -0.04 3.93 3.71 1zjwA1 LEU 228 H 0.10 0.20 0.22 -0.55 8.37 8.34 1zjwA1 LEU 228 HA 0.18 0.30 1.00 -0.75 4.35 5.08 1zjwA1 LEU 228 HB2 0.16 -0.02 0.17 -0.04 1.64 1.90 1zjwA1 LEU 228 HB3 0.24 0.01 0.00 -0.04 1.64 1.85 1zjwA1 LEU 228 HG 0.07 0.16 -0.04 -0.04 1.64 1.79 1zjwA1 LEU 228 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1zjwA1 LEU 228 HD23 0.13 -0.00 -0.31 -0.04 0.89 0.67 1zjwA1 CYS 229 H 0.13 0.45 0.27 -0.55 8.50 8.80 1zjwA1 CYS 229 HA 0.04 0.17 0.89 -0.75 4.58 4.93 1zjwA1 CYS 229 HB2 -0.15 -0.15 0.12 -0.04 2.97 2.74 1zjwA1 CYS 229 HB3 -0.15 0.05 -0.21 -0.04 2.97 2.61 1zjwA1 THR 230 H 0.03 0.06 0.16 -0.55 8.28 7.98 1zjwA1 THR 230 HA -0.61 0.50 0.82 -0.75 4.39 4.35 1zjwA1 THR 230 HB -0.15 -0.12 0.21 -0.04 4.32 4.22 1zjwA1 THR 230 HG23 -0.32 0.04 -0.03 -0.04 1.22 0.87 1zjwA1 LEU 231 H -0.13 0.27 0.17 -0.55 8.37 8.14 1zjwA1 LEU 231 HA -0.00 0.10 0.32 -0.75 4.35 4.01 1zjwA1 LEU 231 HB2 -0.06 -0.05 0.10 -0.04 1.64 1.59 1zjwA1 LEU 231 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.56 1zjwA1 LEU 231 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1zjwA1 LEU 231 HD13 0.03 0.02 -0.48 -0.04 0.93 0.46 1zjwA1 LEU 231 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1zjwA1 GLU 232 H -0.17 0.09 -0.23 -0.55 8.60 7.74 1zjwA1 GLU 232 HA -0.16 0.15 0.46 -0.75 4.29 3.99 1zjwA1 GLU 232 HB2 -0.69 0.03 -0.06 -0.04 2.09 1.32 1zjwA1 GLU 232 HB3 -0.28 0.06 0.13 -0.04 1.99 1.85 1zjwA1 GLU 232 HG2 -0.24 0.05 0.03 -0.04 2.34 2.13 1zjwA1 GLU 232 HG3 -0.18 -0.01 0.04 -0.04 2.34 2.15 1zjwA1 PHE 233 H -0.01 0.36 -0.39 -0.55 8.34 7.75 1zjwA1 PHE 233 HA -0.01 0.12 0.71 -0.75 4.62 4.68 1zjwA1 PHE 233 HB2 -0.04 0.18 -0.04 -0.04 3.15 3.20 1zjwA1 PHE 233 HB3 0.02 -0.02 0.04 -0.04 3.06 3.07 1zjwA1 PHE 233 HD2 -0.07 0.04 -0.01 -0.04 7.28 7.19 1zjwA1 PHE 233 HE2 -0.46 -0.02 -0.02 -0.04 7.38 6.84 1zjwA1 PHE 233 HZ -0.30 0.01 -0.02 -0.04 7.32 6.96 1zjwA1 GLN 234 H 0.03 0.43 -0.33 -0.55 8.47 8.06 1zjwA1 GLN 234 HA 0.05 0.08 0.33 -0.75 4.36 4.07 1zjwA1 GLN 234 HB2 0.03 0.10 0.13 -0.04 2.15 2.37 1zjwA1 GLN 234 HB3 0.06 0.04 -0.04 -0.04 2.02 2.03 1zjwA1 GLN 234 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 1zjwA1 GLN 234 HG3 0.04 -0.06 0.02 -0.04 2.39 2.35 1zjwA1 GLN 234 HE21 0.01 0.02 0.01 -0.04 6.97 6.98 1zjwA1 GLN 234 HE22 0.05 -0.00 0.01 -0.04 7.69 7.71 1zjwA1 ASP 235 H 0.06 0.17 -0.18 -0.55 8.40 7.90 1zjwA1 ASP 235 HA 0.16 0.13 0.43 -0.75 4.63 4.60 1zjwA1 ASP 235 HB2 0.08 0.02 0.07 -0.04 2.71 2.84 1zjwA1 ASP 235 HB3 0.19 -0.06 0.01 -0.04 2.70 2.80 1zjwA1 ASN 236 H 0.10 0.08 -0.38 -0.55 8.53 7.79 1zjwA1 ASN 236 HA 0.10 0.01 0.34 -0.75 4.76 4.45 1zjwA1 ASN 236 HB2 0.31 0.20 0.10 -0.04 2.88 3.45 1zjwA1 ASN 236 HB3 0.31 -0.03 0.02 -0.04 2.79 3.05 1zjwA1 ASN 236 HD21 0.18 0.02 0.00 -0.04 7.03 7.19 1zjwA1 ASN 236 HD22 0.34 -0.03 0.01 -0.04 7.74 8.02 1zjwA1 ARG 237 H 0.05 0.43 -0.44 -0.55 8.46 7.94 1zjwA1 ARG 237 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1zjwA1 ARG 237 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.87 1zjwA1 ARG 237 HB3 -0.05 0.16 0.08 -0.04 1.80 1.96 1zjwA1 ARG 237 HG2 -0.08 0.00 -0.12 -0.04 1.67 1.43 1zjwA1 ARG 237 HG3 -0.23 -0.07 0.07 -0.04 1.67 1.40 1zjwA1 ARG 237 HD2 -0.20 0.06 0.04 -0.04 3.22 3.09 1zjwA1 ARG 237 HD3 -0.13 -0.04 -0.03 -0.04 3.22 2.99 1zjwA1 ARG 238 H -0.12 0.43 -0.31 -0.55 8.46 7.91 1zjwA1 ARG 238 HA -0.08 0.09 0.42 -0.75 4.34 4.03 1zjwA1 ARG 238 HB2 -0.47 0.16 0.13 -0.04 1.90 1.67 1zjwA1 ARG 238 HB3 -0.34 -0.00 -0.05 -0.04 1.80 1.37 1zjwA1 ARG 238 HG2 -1.39 -0.03 0.03 -0.04 1.67 0.25 1zjwA1 ARG 238 HG3 -0.33 0.03 0.04 -0.04 1.67 1.37 1zjwA1 ARG 238 HD2 -0.20 -0.08 -0.05 -0.04 3.22 2.86 1zjwA1 ARG 238 HD3 -0.47 0.08 0.11 -0.04 3.22 2.89 1zjwA1 LEU 239 H 0.02 0.27 -0.19 -0.55 8.37 7.92 1zjwA1 LEU 239 HA 0.11 0.11 0.54 -0.75 4.35 4.35 1zjwA1 LEU 239 HB2 -0.01 0.00 -0.04 -0.04 1.64 1.55 1zjwA1 LEU 239 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 1zjwA1 LEU 239 HG 0.11 0.03 -0.25 -0.04 1.64 1.50 1zjwA1 LEU 239 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 1zjwA1 LEU 239 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1zjwA1 TYR 240 H 0.19 0.48 -0.08 -0.55 8.29 8.33 1zjwA1 TYR 240 HA -0.03 0.03 0.43 -0.75 4.56 4.23 1zjwA1 TYR 240 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.99 1zjwA1 TYR 240 HB3 -0.00 0.18 0.21 -0.04 2.98 3.33 1zjwA1 TYR 240 HD2 -0.04 0.00 -0.31 -0.04 7.15 6.77 1zjwA1 TYR 240 HE2 0.00 0.15 -0.14 -0.04 6.85 6.82 1zjwA1 ASP 241 H 0.22 0.59 -0.12 -0.55 8.40 8.54 1zjwA1 ASP 241 HA 0.21 0.08 0.42 -0.75 4.63 4.59 1zjwA1 ASP 241 HB2 0.13 0.05 0.11 -0.04 2.71 2.96 1zjwA1 ASP 241 HB3 0.20 0.00 0.01 -0.04 2.70 2.86 1zjwA1 TRP 242 H 0.27 0.27 -0.34 -0.55 7.97 7.63 1zjwA1 TRP 242 HA 0.00 0.05 0.38 -0.75 4.62 4.30 1zjwA1 TRP 242 HB2 -0.01 0.07 0.15 -0.04 3.23 3.39 1zjwA1 TRP 242 HB3 -0.01 0.01 0.16 -0.04 3.23 3.34 1zjwA1 TRP 242 HD1 0.00 -0.02 0.01 -0.04 7.22 7.16 1zjwA1 TRP 242 HE1 0.01 0.04 -0.00 -0.04 10.20 10.20 1zjwA1 TRP 242 HE3 0.00 0.02 -0.21 -0.04 7.59 7.36 1zjwA1 TRP 242 HZ2 0.01 0.12 0.00 -0.04 7.44 7.53 1zjwA1 TRP 242 HZ3 0.01 -0.06 -0.08 -0.04 7.13 6.96 1zjwA1 TRP 242 HH2 -0.00 0.13 0.04 -0.04 7.19 7.31 1zjwA1 VAL 243 H 0.24 0.54 -0.16 -0.55 8.24 8.32 1zjwA1 VAL 243 HA -0.13 0.03 0.33 -0.75 4.13 3.60 1zjwA1 VAL 243 HB -0.12 0.10 0.16 -0.04 2.12 2.21 1zjwA1 VAL 243 HG13 -0.19 -0.00 -0.14 -0.04 0.97 0.60 1zjwA1 VAL 243 HG23 0.35 0.03 0.01 -0.04 0.95 1.29 1zjwA1 LEU 244 H -0.26 0.37 -0.13 -0.55 8.37 7.80 1zjwA1 LEU 244 HA -0.38 -0.01 0.35 -0.75 4.35 3.55 1zjwA1 LEU 244 HB2 -0.68 0.06 0.08 -0.04 1.64 1.06 1zjwA1 LEU 244 HB3 -0.55 0.07 0.03 -0.04 1.64 1.16 1zjwA1 LEU 244 HG -0.53 0.08 0.05 -0.04 1.64 1.20 1zjwA1 LEU 244 HD13 -0.53 0.00 -0.00 -0.04 0.93 0.36 1zjwA1 LEU 244 HD23 -0.47 0.00 -0.18 -0.04 0.89 0.20 1zjwA1 ASP 245 H -0.19 0.48 -0.26 -0.55 8.40 7.88 1zjwA1 ASP 245 HA -0.08 0.03 0.44 -0.75 4.63 4.26 1zjwA1 ASP 245 HB2 -0.18 0.06 0.13 -0.04 2.71 2.69 1zjwA1 ASP 245 HB3 -0.12 -0.09 0.06 -0.04 2.70 2.52 1zjwA1 ASN 246 H -0.44 0.33 -0.50 -0.55 8.53 7.38 1zjwA1 ASN 246 HA -0.28 0.21 1.08 -0.75 4.76 5.01 1zjwA1 ASN 246 HB2 -1.11 0.11 0.10 -0.04 2.88 1.93 1zjwA1 ASN 246 HB3 -0.57 -0.10 0.14 -0.04 2.79 2.21 1zjwA1 ASN 246 HD21 -0.80 -0.11 -0.04 -0.04 7.03 6.04 1zjwA1 ASN 246 HD22 -2.02 0.31 0.03 -0.04 7.74 6.02 1zjwA1 ILE 247 H -0.26 0.34 -0.06 -0.55 8.25 7.72 1zjwA1 ILE 247 HA -0.07 0.14 0.86 -0.75 4.18 4.36 1zjwA1 ILE 247 HB -0.16 -0.12 0.05 -0.04 1.89 1.62 1zjwA1 ILE 247 HG12 -0.37 0.23 0.05 -0.04 1.49 1.35 1zjwA1 ILE 247 HG13 -0.41 0.00 -0.33 -0.04 1.21 0.43 1zjwA1 ILE 247 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.68 1zjwA1 ILE 247 HD13 -1.02 -0.04 -0.14 -0.04 0.88 -0.36 1zjwA1 THR 248 H 0.14 0.09 0.06 -0.55 8.28 8.02 1zjwA1 THR 248 HA -0.02 0.22 0.77 -0.75 4.39 4.60 1zjwA1 THR 248 HB 0.09 -0.06 0.20 -0.04 4.32 4.51 1zjwA1 THR 248 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 1zjwA1 ILE 249 H -0.08 0.54 0.11 -0.55 8.25 8.27 1zjwA1 ILE 249 HA -0.01 0.09 0.66 -0.75 4.18 4.17 1zjwA1 ILE 249 HB -0.34 -0.06 -0.27 -0.04 1.89 1.18 1zjwA1 ILE 249 HG12 -0.16 -0.00 -0.06 -0.04 1.49 1.23 1zjwA1 ILE 249 HG13 -0.08 0.02 0.07 -0.04 1.21 1.18 1zjwA1 ILE 249 HG23 -0.25 0.06 -0.03 -0.04 0.93 0.67 1zjwA1 ILE 249 HD13 -0.32 -0.03 -0.05 -0.04 0.88 0.44 1zjwA1 PRO 250 HA -0.03 0.14 0.57 -0.51 4.44 4.61 1zjwA1 PRO 250 HB2 -0.01 0.03 0.03 -0.04 2.28 2.28 1zjwA1 PRO 250 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1zjwA1 PRO 250 HG2 -0.03 0.07 0.00 -0.04 2.03 2.03 1zjwA1 PRO 250 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 1zjwA1 PRO 250 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 1zjwA1 PRO 250 HD3 -0.01 0.11 0.12 -0.04 3.65 3.83 1zjwA1 VAL 251 H -0.07 0.14 -0.10 -0.55 8.24 7.66 1zjwA1 VAL 251 HA 0.00 0.24 0.96 -0.75 4.13 4.57 1zjwA1 VAL 251 HB 0.00 -0.01 0.02 -0.04 2.12 2.10 1zjwA1 VAL 251 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 1zjwA1 VAL 251 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 1zjwA1 HIS 252 H 0.08 0.18 -0.02 -0.55 8.41 8.10 1zjwA1 HIS 252 HA -0.05 0.16 0.75 -0.75 4.63 4.73 1zjwA1 HIS 252 HB2 -0.05 0.07 -0.22 -0.04 3.26 3.03 1zjwA1 HIS 252 HB3 -0.03 -0.04 0.09 -0.04 3.20 3.18 1zjwA1 HIS 252 HD2 0.05 0.30 -0.54 -0.04 6.97 6.74 1zjwA1 HIS 252 HE1 -0.01 0.03 0.03 -0.04 7.75 7.75 1zjwA1 PRO 253 HA 0.02 0.16 0.40 -0.51 4.44 4.51 1zjwA1 PRO 253 HB2 0.18 -0.13 -0.19 -0.04 2.28 2.10 1zjwA1 PRO 253 HB3 0.00 0.03 -0.29 -0.04 2.02 1.71 1zjwA1 PRO 253 HG2 -0.08 -0.14 -0.38 -0.04 2.03 1.39 1zjwA1 PRO 253 HG3 -0.05 0.29 -0.13 -0.04 2.03 2.10 1zjwA1 PRO 253 HD2 -0.07 0.06 0.06 -0.04 3.68 3.69 1zjwA1 PRO 253 HD3 -0.07 0.16 -0.23 -0.04 3.65 3.47 1zjwA1 ARG 254 H -0.05 0.41 0.21 -0.55 8.46 8.47 1zjwA1 ARG 254 HA -0.15 0.13 0.88 -0.75 4.34 4.45 1zjwA1 ARG 254 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 1zjwA1 ARG 254 HB3 -0.39 -0.01 0.01 -0.04 1.80 1.37 1zjwA1 ARG 254 HG2 -0.03 0.18 -0.06 -0.04 1.67 1.72 1zjwA1 ARG 254 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 1zjwA1 ARG 254 HD2 -0.16 -0.07 0.00 -0.04 3.22 2.95 1zjwA1 ARG 254 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.06 1zjwA1 GLN 255 H -0.48 0.15 0.14 -0.55 8.47 7.73 1zjwA1 GLN 255 HA -0.25 0.32 0.81 -0.75 4.36 4.48 1zjwA1 GLN 255 HB2 -0.75 -0.01 -0.03 -0.04 2.15 1.32 1zjwA1 GLN 255 HB3 -0.48 -0.03 0.07 -0.04 2.02 1.55 1zjwA1 GLN 255 HG2 -0.13 -0.05 -0.37 -0.04 2.40 1.81 1zjwA1 GLN 255 HG3 -0.14 0.09 -0.08 -0.04 2.39 2.22 1zjwA1 GLN 255 HE21 0.06 0.15 -0.18 -0.04 6.97 6.97 1zjwA1 GLN 255 HE22 -0.02 -0.03 -0.26 -0.04 7.69 7.34 1zjwA1 TYR 256 H 0.04 0.58 0.25 -0.55 8.29 8.60 1zjwA1 TYR 256 HA 0.09 0.09 0.69 -0.75 4.56 4.68 1zjwA1 TYR 256 HB2 0.03 -0.03 -0.02 -0.04 3.06 3.00 1zjwA1 TYR 256 HB3 0.09 -0.02 -0.06 -0.04 2.98 2.95 1zjwA1 TYR 256 HD2 0.11 -0.04 -0.10 -0.04 7.15 7.07 1zjwA1 TYR 256 HE2 0.11 0.03 -0.07 -0.04 6.85 6.88 1zjwA1 GLU 257 H 0.25 0.16 0.07 -0.55 8.60 8.54 1zjwA1 GLU 257 HA 0.15 0.41 0.96 -0.75 4.29 5.06 1zjwA1 GLU 257 HB2 0.11 -0.03 -0.09 -0.04 2.09 2.05 1zjwA1 GLU 257 HB3 0.04 -0.05 -0.55 -0.04 1.99 1.39 1zjwA1 GLU 257 HG2 0.08 -0.11 -0.28 -0.04 2.34 1.99 1zjwA1 GLU 257 HG3 0.07 0.01 -0.39 -0.04 2.34 1.99 1zjwA1 PHE 258 H -0.25 0.55 0.36 -0.55 8.34 8.46 1zjwA1 PHE 258 HA 0.28 0.20 0.86 -0.75 4.62 5.21 1zjwA1 PHE 258 HB2 0.21 0.07 0.13 -0.04 3.15 3.52 1zjwA1 PHE 258 HB3 0.23 -0.04 -0.16 -0.04 3.06 3.05 1zjwA1 PHE 258 HD2 0.08 0.16 -0.15 -0.04 7.28 7.33 1zjwA1 PHE 258 HE2 0.07 -0.00 -0.23 -0.04 7.38 7.17 1zjwA1 PHE 258 HZ 0.09 -0.06 -0.12 -0.04 7.32 7.19 1zjwA1 SER 259 H 0.25 0.69 0.33 -0.55 8.46 9.18 1zjwA1 SER 259 HA -0.01 -0.15 0.52 -0.75 4.49 4.10 1zjwA1 SER 259 HB2 0.03 0.01 -0.13 -0.04 3.95 3.82 1zjwA1 SER 259 HB3 0.04 -0.09 -0.44 -0.04 3.93 3.39 1zjwA1 ARG 260 H -0.03 -0.01 0.21 -0.55 8.46 8.07 1zjwA1 ARG 260 HA 0.07 0.13 0.56 -0.75 4.34 4.35 1zjwA1 ARG 260 HB2 0.01 0.00 0.16 -0.04 1.90 2.03 1zjwA1 ARG 260 HB3 -0.06 -0.10 0.16 -0.04 1.80 1.77 1zjwA1 ARG 260 HG2 -0.04 -0.07 0.09 -0.04 1.67 1.61 1zjwA1 ARG 260 HG3 -0.03 0.14 -0.24 -0.04 1.67 1.51 1zjwA1 ARG 260 HD2 -0.06 -0.09 0.05 -0.04 3.22 3.08 1zjwA1 ARG 260 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1zjwA1 LEU 261 H 0.09 0.05 0.20 -0.55 8.37 8.16 1zjwA1 LEU 261 HA 0.06 0.20 0.65 -0.75 4.35 4.50 1zjwA1 LEU 261 HB2 0.10 0.13 0.08 -0.04 1.64 1.91 1zjwA1 LEU 261 HB3 0.10 -0.13 0.17 -0.04 1.64 1.73 1zjwA1 LEU 261 HG 0.07 -0.07 -0.57 -0.04 1.64 1.02 1zjwA1 LEU 261 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.99 1zjwA1 LEU 261 HD23 0.21 -0.03 -0.27 -0.04 0.89 0.77 1zjwA1 ASN 262 H 0.04 0.31 0.24 -0.55 8.53 8.57 1zjwA1 ASN 262 HA -0.03 0.04 0.76 -0.75 4.76 4.77 1zjwA1 ASN 262 HB2 -0.01 0.34 0.38 -0.04 2.88 3.55 1zjwA1 ASN 262 HB3 -0.03 -0.01 0.04 -0.04 2.79 2.74 1zjwA1 ASN 262 HD21 -0.03 -0.11 -0.09 -0.04 7.03 6.75 1zjwA1 ASN 262 HD22 -0.02 0.35 0.05 -0.04 7.74 8.08 1zjwA1 LEU 263 H -0.02 0.20 0.09 -0.55 8.37 8.09 1zjwA1 LEU 263 HA 0.06 0.24 0.88 -0.75 4.35 4.79 1zjwA1 LEU 263 HB2 0.02 -0.14 -0.07 -0.04 1.64 1.42 1zjwA1 LEU 263 HB3 0.03 0.10 -0.11 -0.04 1.64 1.62 1zjwA1 LEU 263 HG 0.11 -0.03 -0.11 -0.04 1.64 1.56 1zjwA1 LEU 263 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 1zjwA1 LEU 263 HD23 0.06 0.06 -0.14 -0.04 0.89 0.82 1zjwA1 GLU 264 H 0.04 0.44 0.19 -0.55 8.60 8.73 1zjwA1 GLU 264 HA -0.11 0.24 0.59 -0.75 4.29 4.25 1zjwA1 GLU 264 HB2 0.09 -0.19 0.18 -0.04 2.09 2.13 1zjwA1 GLU 264 HB3 -0.31 -0.01 0.14 -0.04 1.99 1.77 1zjwA1 GLU 264 HG2 -0.09 0.03 0.02 -0.04 2.34 2.26 1zjwA1 GLU 264 HG3 0.01 0.20 -0.05 -0.04 2.34 2.45 1zjwA1 TYR 265 H -0.35 0.52 0.39 -0.55 8.29 8.29 1zjwA1 TYR 265 HA 0.10 0.27 0.36 -0.75 4.56 4.54 1zjwA1 TYR 265 HB2 0.07 0.15 -0.05 -0.04 3.06 3.19 1zjwA1 TYR 265 HB3 0.11 -0.05 0.24 -0.04 2.98 3.24 1zjwA1 TYR 265 HD2 0.07 0.06 -0.26 -0.04 7.15 6.98 1zjwA1 TYR 265 HE2 0.04 0.04 -0.25 -0.04 6.85 6.64 1zjwA1 THR 266 H 0.01 0.34 -0.14 -0.55 8.28 7.95 1zjwA1 THR 266 HA 0.35 0.09 0.56 -0.75 4.39 4.63 1zjwA1 THR 266 HB 0.15 0.15 -0.21 -0.04 4.32 4.36 1zjwA1 THR 266 HG23 0.03 0.01 -0.27 -0.04 1.22 0.94 1zjwA1 VAL 267 H 0.10 0.27 0.19 -0.55 8.24 8.26 1zjwA1 VAL 267 HA -0.15 0.13 0.91 -0.75 4.13 4.27 1zjwA1 VAL 267 HB -0.23 -0.12 0.08 -0.04 2.12 1.81 1zjwA1 VAL 267 HG13 -0.45 0.01 -0.21 -0.04 0.97 0.28 1zjwA1 VAL 267 HG23 0.11 0.02 -0.04 -0.04 0.95 1.01 1zjwA1 MET 268 H -0.14 0.18 0.15 -0.55 8.47 8.12 1zjwA1 MET 268 HA -0.23 0.21 0.86 -0.75 4.52 4.61 1zjwA1 MET 268 HB2 -0.16 0.02 0.01 -0.04 2.15 1.97 1zjwA1 MET 268 HB3 -0.21 0.05 0.13 -0.04 2.03 1.96 1zjwA1 MET 268 HG2 -0.30 0.17 0.07 -0.04 2.63 2.53 1zjwA1 MET 268 HG3 -1.21 -0.10 0.18 -0.04 2.56 1.39 1zjwA1 MET 268 HE3 -0.04 0.02 -0.17 -0.04 2.10 1.87 1zjwA1 SER 269 H -0.09 0.10 -0.08 -0.55 8.46 7.84 1zjwA1 SER 269 HA 0.02 0.21 0.88 -0.75 4.49 4.85 1zjwA1 SER 269 HB2 -0.09 0.14 0.09 -0.04 3.95 4.05 1zjwA1 SER 269 HB3 -0.14 0.00 0.18 -0.04 3.93 3.92 1zjwA1 LYS 270 H 0.15 0.25 0.19 -0.55 8.42 8.45 1zjwA1 LYS 270 HA 0.31 0.09 0.39 -0.75 4.32 4.36 1zjwA1 LYS 270 HB2 0.14 -0.01 0.14 -0.04 1.87 2.10 1zjwA1 LYS 270 HB3 0.19 0.15 0.00 -0.04 1.79 2.09 1zjwA1 LYS 270 HG2 0.34 0.01 -0.01 -0.04 1.46 1.76 1zjwA1 LYS 270 HG3 0.25 -0.01 0.04 -0.04 1.46 1.70 1zjwA1 LYS 270 HD2 -0.00 0.10 -0.20 -0.04 1.69 1.54 1zjwA1 LYS 270 HD3 -0.06 -0.04 -0.16 -0.04 1.68 1.38 1zjwA1 LYS 270 HE2 -0.16 0.08 -0.13 -0.04 2.99 2.74 1zjwA1 LYS 270 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.87 1zjwA1 ARG 271 H 0.06 0.07 -0.13 -0.55 8.46 7.90 1zjwA1 ARG 271 HA 0.09 0.18 0.50 -0.75 4.34 4.36 1zjwA1 ARG 271 HB2 0.03 0.03 0.10 -0.04 1.90 2.03 1zjwA1 ARG 271 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 1zjwA1 ARG 271 HG2 0.05 0.04 0.07 -0.04 1.67 1.79 1zjwA1 ARG 271 HG3 0.02 0.05 0.01 -0.04 1.67 1.72 1zjwA1 ARG 271 HD2 -0.03 0.00 -0.10 -0.04 3.22 3.06 1zjwA1 ARG 271 HD3 0.01 -0.04 -0.61 -0.04 3.22 2.54 1zjwA1 LYS 272 H -0.05 0.04 -0.26 -0.55 8.42 7.60 1zjwA1 LYS 272 HA -0.03 0.15 0.52 -0.75 4.32 4.20 1zjwA1 LYS 272 HB2 -0.25 -0.02 0.09 -0.04 1.87 1.65 1zjwA1 LYS 272 HB3 -0.73 0.05 -0.02 -0.04 1.79 1.05 1zjwA1 LYS 272 HG2 -0.53 0.07 -0.01 -0.04 1.46 0.95 1zjwA1 LYS 272 HG3 -0.30 -0.08 0.04 -0.04 1.46 1.09 1zjwA1 LYS 272 HD2 -0.56 -0.11 0.04 -0.04 1.69 1.01 1zjwA1 LYS 272 HD3 -1.70 0.02 -0.02 -0.04 1.68 -0.05 1zjwA1 LYS 272 HE2 -0.38 0.15 0.11 -0.04 2.99 2.83 1zjwA1 LYS 272 HE3 -0.38 0.04 0.03 -0.04 2.99 2.64 1zjwA1 LEU 273 H 0.03 0.58 -0.03 -0.55 8.37 8.40 1zjwA1 LEU 273 HA -0.02 0.08 0.42 -0.75 4.35 4.08 1zjwA1 LEU 273 HB2 0.19 0.01 0.08 -0.04 1.64 1.89 1zjwA1 LEU 273 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1zjwA1 LEU 273 HG 0.09 0.06 -0.12 -0.04 1.64 1.62 1zjwA1 LEU 273 HD13 0.34 -0.03 -0.23 -0.04 0.93 0.98 1zjwA1 LEU 273 HD23 0.09 0.05 0.01 -0.04 0.89 1.00 1zjwA1 ASN 274 H 0.01 0.44 -0.34 -0.55 8.53 8.09 1zjwA1 ASN 274 HA -0.56 -0.01 0.45 -0.75 4.76 3.89 1zjwA1 ASN 274 HB2 0.25 0.31 0.26 -0.04 2.88 3.66 1zjwA1 ASN 274 HB3 0.10 0.09 0.12 -0.04 2.79 3.06 1zjwA1 ASN 274 HD21 0.42 0.01 0.04 -0.04 7.03 7.46 1zjwA1 ASN 274 HD22 0.38 0.07 0.09 -0.04 7.74 8.24 1zjwA1 LEU 275 H 0.05 0.35 -0.24 -0.55 8.37 7.99 1zjwA1 LEU 275 HA 0.05 0.03 0.36 -0.75 4.35 4.04 1zjwA1 LEU 275 HB2 0.16 0.08 0.17 -0.04 1.64 2.00 1zjwA1 LEU 275 HB3 0.35 0.08 0.13 -0.04 1.64 2.15 1zjwA1 LEU 275 HG 0.13 0.01 -0.14 -0.04 1.64 1.59 1zjwA1 LEU 275 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 1zjwA1 LEU 275 HD23 0.27 -0.01 -0.01 -0.04 0.89 1.10 1zjwA1 LEU 276 H 0.05 0.39 -0.33 -0.55 8.37 7.93 1zjwA1 LEU 276 HA 0.10 0.04 0.36 -0.75 4.35 4.09 1zjwA1 LEU 276 HB2 -0.08 0.13 0.06 -0.04 1.64 1.71 1zjwA1 LEU 276 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1zjwA1 LEU 276 HG 0.34 0.09 0.01 -0.04 1.64 2.05 1zjwA1 LEU 276 HD13 0.20 -0.03 -0.04 -0.04 0.93 1.02 1zjwA1 LEU 276 HD23 0.08 0.01 -0.07 -0.04 0.89 0.86 1zjwA1 VAL 277 H -0.30 0.34 -0.34 -0.55 8.24 7.38 1zjwA1 VAL 277 HA -0.24 0.09 0.41 -0.75 4.13 3.64 1zjwA1 VAL 277 HB -0.53 0.09 0.15 -0.04 2.12 1.79 1zjwA1 VAL 277 HG13 -0.31 -0.03 -0.07 -0.04 0.97 0.52 1zjwA1 VAL 277 HG23 -1.29 0.08 -0.09 -0.04 0.95 -0.40 1zjwA1 THR 278 H -0.10 0.70 0.09 -0.55 8.28 8.41 1zjwA1 THR 278 HA -0.02 0.05 0.43 -0.75 4.39 4.09 1zjwA1 THR 278 HB 0.01 0.00 0.09 -0.04 4.32 4.38 1zjwA1 THR 278 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.13 1zjwA1 ASP 279 H -0.06 0.53 -0.16 -0.55 8.40 8.16 1zjwA1 ASP 279 HA -0.11 0.12 0.64 -0.75 4.63 4.53 1zjwA1 ASP 279 HB2 -0.01 0.08 0.06 -0.04 2.71 2.79 1zjwA1 ASP 279 HB3 -0.21 -0.02 0.11 -0.04 2.70 2.54 1zjwA1 LYS 280 H -0.15 0.22 -0.77 -0.55 8.42 7.17 1zjwA1 LYS 280 HA -0.14 0.16 0.35 -0.75 4.32 3.94 1zjwA1 LYS 280 HB2 -0.17 0.10 -0.16 -0.04 1.87 1.60 1zjwA1 LYS 280 HB3 -0.11 -0.05 0.20 -0.04 1.79 1.79 1zjwA1 LYS 280 HG2 -0.08 0.07 -0.15 -0.04 1.46 1.26 1zjwA1 LYS 280 HG3 -0.06 -0.08 -0.03 -0.04 1.46 1.25 1zjwA1 LYS 280 HD2 -0.08 0.18 0.12 -0.04 1.69 1.86 1zjwA1 LYS 280 HD3 -0.04 -0.09 0.05 -0.04 1.68 1.56 1zjwA1 LYS 280 HE2 -0.05 0.00 0.04 -0.04 2.99 2.93 1zjwA1 LYS 280 HE3 -0.03 0.11 0.11 -0.04 2.99 3.13 1zjwA1 HIS 281 H -0.15 0.40 0.01 -0.55 8.41 8.13 1zjwA1 HIS 281 HA -0.06 0.18 0.74 -0.75 4.63 4.74 1zjwA1 HIS 281 HB2 -0.10 -0.08 0.05 -0.04 3.26 3.10 1zjwA1 HIS 281 HB3 -0.10 -0.02 0.09 -0.04 3.20 3.12 1zjwA1 HIS 281 HD2 -0.09 -0.07 -0.07 -0.04 6.97 6.69 1zjwA1 HIS 281 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.59 1zjwA1 VAL 282 H -0.06 0.33 -0.05 -0.55 8.24 7.91 1zjwA1 VAL 282 HA -0.02 0.18 0.63 -0.75 4.13 4.17 1zjwA1 VAL 282 HB -0.06 -0.13 0.05 -0.04 2.12 1.94 1zjwA1 VAL 282 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.73 1zjwA1 VAL 282 HG23 -0.13 -0.00 -0.33 -0.04 0.95 0.44 1zjwA1 GLU 283 H -0.01 0.09 0.08 -0.55 8.60 8.22 1zjwA1 GLU 283 HA -0.01 0.17 0.40 -0.75 4.29 4.09 1zjwA1 GLU 283 HB2 0.01 -0.10 0.11 -0.04 2.09 2.08 1zjwA1 GLU 283 HB3 0.02 0.01 -0.07 -0.04 1.99 1.90 1zjwA1 GLU 283 HG2 0.08 0.05 0.00 -0.04 2.34 2.42 1zjwA1 GLU 283 HG3 0.06 0.00 -0.01 -0.04 2.34 2.35 1zjwA1 GLY 284 H -0.07 0.17 -0.04 -0.55 8.43 7.94 1zjwA1 GLY 284 HA2 -0.13 0.20 0.32 -0.51 4.01 3.89 1zjwA1 GLY 284 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 1zjwA1 TRP 285 H 0.05 0.21 0.10 -0.55 7.97 7.78 1zjwA1 TRP 285 HA -0.16 0.11 0.38 -0.75 4.62 4.19 1zjwA1 TRP 285 HB2 -1.12 0.03 0.08 -0.04 3.23 2.18 1zjwA1 TRP 285 HB3 -0.71 -0.06 0.02 -0.04 3.23 2.44 1zjwA1 TRP 285 HD1 -0.23 0.05 0.05 -0.04 7.22 7.06 1zjwA1 TRP 285 HE1 0.15 0.09 -0.01 -0.04 10.20 10.39 1zjwA1 TRP 285 HE3 -0.01 0.01 0.01 -0.04 7.59 7.56 1zjwA1 TRP 285 HZ2 0.06 0.11 0.04 -0.04 7.44 7.62 1zjwA1 TRP 285 HZ3 0.07 0.03 -0.01 -0.04 7.13 7.17 1zjwA1 TRP 285 HH2 -0.01 0.15 0.10 -0.04 7.19 7.38 1zjwA1 ASP 286 H -0.02 0.10 -0.36 -0.55 8.40 7.57 1zjwA1 ASP 286 HA 0.01 0.07 0.50 -0.75 4.63 4.45 1zjwA1 ASP 286 HB2 -0.03 0.16 -0.13 -0.04 2.71 2.67 1zjwA1 ASP 286 HB3 0.03 -0.10 -0.13 -0.04 2.70 2.46 1zjwA1 ASP 287 H -0.05 0.40 -0.55 -0.55 8.40 7.65 1zjwA1 ASP 287 HA -0.05 0.15 0.43 -0.75 4.63 4.41 1zjwA1 ASP 287 HB2 -0.05 -0.23 0.17 -0.04 2.71 2.55 1zjwA1 ASP 287 HB3 -0.06 -0.00 0.11 -0.04 2.70 2.70 1zjwA1 PRO 288 HA -0.20 0.31 0.41 -0.51 4.44 4.45 1zjwA1 PRO 288 HB2 -1.36 0.01 0.00 -0.04 2.28 0.89 1zjwA1 PRO 288 HB3 -0.49 0.11 0.06 -0.04 2.02 1.65 1zjwA1 PRO 288 HG2 -0.10 0.06 0.03 -0.04 2.03 1.98 1zjwA1 PRO 288 HG3 -0.15 0.06 -0.05 -0.04 2.03 1.86 1zjwA1 PRO 288 HD2 -0.10 0.07 0.18 -0.04 3.68 3.79 1zjwA1 PRO 288 HD3 -0.07 0.10 0.25 -0.04 3.65 3.88 1zjwA1 ARG 289 H -0.18 -0.05 -0.46 -0.55 8.46 7.22 1zjwA1 ARG 289 HA -0.12 0.21 0.63 -0.75 4.34 4.31 1zjwA1 ARG 289 HB2 -0.05 -0.11 -0.00 -0.04 1.90 1.70 1zjwA1 ARG 289 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.78 1zjwA1 ARG 289 HG2 0.13 0.19 0.05 -0.04 1.67 2.00 1zjwA1 ARG 289 HG3 0.02 -0.07 -0.08 -0.04 1.67 1.50 1zjwA1 ARG 289 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1zjwA1 ARG 289 HD3 0.18 0.06 -0.37 -0.04 3.22 3.05 1zjwA1 MET 290 H -0.08 0.40 -0.22 -0.55 8.47 8.03 1zjwA1 MET 290 HA 0.01 0.08 0.56 -0.75 4.52 4.41 1zjwA1 MET 290 HB2 -0.02 0.26 0.16 -0.04 2.15 2.51 1zjwA1 MET 290 HB3 0.04 -0.17 0.11 -0.04 2.03 1.97 1zjwA1 MET 290 HG2 -0.06 -0.09 0.00 -0.04 2.63 2.45 1zjwA1 MET 290 HG3 -0.07 0.08 0.07 -0.04 2.56 2.60 1zjwA1 MET 290 HE3 -0.21 -0.01 -0.00 -0.04 2.10 1.83 1zjwA1 PRO 291 HA -0.02 0.23 0.51 -0.51 4.44 4.65 1zjwA1 PRO 291 HB2 0.02 -0.17 0.19 -0.04 2.28 2.28 1zjwA1 PRO 291 HB3 0.02 0.12 0.10 -0.04 2.02 2.21 1zjwA1 PRO 291 HG2 0.10 -0.10 0.02 -0.04 2.03 2.01 1zjwA1 PRO 291 HG3 0.06 0.18 0.17 -0.04 2.03 2.40 1zjwA1 PRO 291 HD2 0.07 0.04 0.23 -0.04 3.68 3.98 1zjwA1 PRO 291 HD3 0.07 0.23 0.26 -0.04 3.65 4.18 1zjwA1 THR 292 H 0.08 0.17 -0.64 -0.55 8.28 7.34 1zjwA1 THR 292 HA 0.25 0.02 0.73 -0.75 4.39 4.64 1zjwA1 THR 292 HB 0.25 -0.02 0.07 -0.04 4.32 4.58 1zjwA1 THR 292 HG23 0.35 -0.01 -0.04 -0.04 1.22 1.49 1zjwA1 ILE 293 H 0.17 0.55 0.12 -0.55 8.25 8.54 1zjwA1 ILE 293 HA 0.09 0.11 0.26 -0.75 4.18 3.89 1zjwA1 ILE 293 HB 0.10 -0.06 0.04 -0.04 1.89 1.93 1zjwA1 ILE 293 HG12 0.17 -0.06 -0.40 -0.04 1.49 1.16 1zjwA1 ILE 293 HG13 0.15 0.04 -0.15 -0.04 1.21 1.21 1zjwA1 ILE 293 HG23 0.24 0.04 -0.12 -0.04 0.93 1.04 1zjwA1 ILE 293 HD13 0.18 0.02 -0.30 -0.04 0.88 0.74 1zjwA1 SER 294 H 0.08 0.07 -0.14 -0.55 8.46 7.93 1zjwA1 SER 294 HA -0.24 0.13 0.34 -0.75 4.49 3.97 1zjwA1 SER 294 HB2 0.01 0.08 -0.04 -0.04 3.95 3.97 1zjwA1 SER 294 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 1zjwA1 GLY 295 H 0.02 -0.03 -0.44 -0.55 8.43 7.43 1zjwA1 GLY 295 HA2 -0.07 0.18 0.12 -0.51 4.01 3.73 1zjwA1 GLY 295 HA3 -0.04 0.14 0.12 -0.51 4.01 3.73 1zjwA1 LEU 296 H -0.07 0.49 -0.21 -0.55 8.37 8.04 1zjwA1 LEU 296 HA -0.08 0.16 0.44 -0.75 4.35 4.11 1zjwA1 LEU 296 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 1zjwA1 LEU 296 HB3 -0.16 -0.07 -0.07 -0.04 1.64 1.31 1zjwA1 LEU 296 HG -0.13 0.11 -0.09 -0.04 1.64 1.48 1zjwA1 LEU 296 HD13 -0.17 -0.06 -0.12 -0.04 0.93 0.55 1zjwA1 LEU 296 HD23 -0.67 0.01 -0.05 -0.04 0.89 0.14 1zjwA1 ARG 297 H -0.25 0.49 -0.17 -0.55 8.46 7.98 1zjwA1 ARG 297 HA -0.14 0.16 0.36 -0.75 4.34 3.96 1zjwA1 ARG 297 HB2 -1.52 -0.03 0.04 -0.04 1.90 0.34 1zjwA1 ARG 297 HB3 -0.56 0.05 0.13 -0.04 1.80 1.37 1zjwA1 ARG 297 HG2 -0.42 0.01 -0.20 -0.04 1.67 1.02 1zjwA1 ARG 297 HG3 -0.64 0.05 0.01 -0.04 1.67 1.04 1zjwA1 ARG 297 HD2 -0.91 0.02 -0.05 -0.04 3.22 2.24 1zjwA1 ARG 297 HD3 -2.99 -0.04 -0.06 -0.04 3.22 0.10 1zjwA1 ARG 298 H -0.16 0.48 -0.22 -0.55 8.46 8.01 1zjwA1 ARG 298 HA -0.08 -0.02 0.42 -0.75 4.34 3.90 1zjwA1 ARG 298 HB2 -0.11 -0.06 0.10 -0.04 1.90 1.80 1zjwA1 ARG 298 HB3 -0.10 0.17 0.08 -0.04 1.80 1.91 1zjwA1 ARG 298 HG2 -0.07 0.04 -0.04 -0.04 1.67 1.55 1zjwA1 ARG 298 HG3 -0.07 -0.15 0.08 -0.04 1.67 1.48 1zjwA1 ARG 298 HD2 -0.08 -0.12 -0.07 -0.04 3.22 2.91 1zjwA1 ARG 298 HD3 -0.08 0.43 0.03 -0.04 3.22 3.56 1zjwA1 ARG 299 H -0.06 0.29 -0.43 -0.55 8.46 7.72 1zjwA1 ARG 299 HA -0.10 -0.03 0.45 -0.75 4.34 3.91 1zjwA1 ARG 299 HB2 -0.10 0.13 0.25 -0.04 1.90 2.14 1zjwA1 ARG 299 HB3 0.10 0.01 0.26 -0.04 1.80 2.13 1zjwA1 ARG 299 HG2 0.12 -0.08 0.07 -0.04 1.67 1.74 1zjwA1 ARG 299 HG3 0.14 -0.06 -0.02 -0.04 1.67 1.70 1zjwA1 ARG 299 HD2 -0.10 -0.06 0.07 -0.04 3.22 3.09 1zjwA1 ARG 299 HD3 -0.34 0.04 0.06 -0.04 3.22 2.95 1zjwA1 GLY 300 H 0.05 0.28 -0.47 -0.55 8.43 7.74 1zjwA1 GLY 300 HA2 0.04 0.08 0.23 -0.51 4.01 3.86 1zjwA1 GLY 300 HA3 0.01 0.11 0.82 -0.51 4.01 4.44 1zjwA1 TYR 301 H 0.32 0.44 0.03 -0.55 8.29 8.53 1zjwA1 TYR 301 HA 0.03 0.05 0.47 -0.75 4.56 4.35 1zjwA1 TYR 301 HB2 0.11 -0.01 -0.16 -0.04 3.06 2.95 1zjwA1 TYR 301 HB3 0.13 -0.05 -0.14 -0.04 2.98 2.88 1zjwA1 TYR 301 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.04 1zjwA1 TYR 301 HE2 -0.07 0.11 -0.09 -0.04 6.85 6.76 1zjwA1 THR 302 H 0.10 0.07 0.16 -0.55 8.28 8.06 1zjwA1 THR 302 HA 0.19 0.29 0.78 -0.75 4.39 4.90 1zjwA1 THR 302 HB -0.06 -0.01 0.09 -0.04 4.32 4.29 1zjwA1 THR 302 HG23 -0.03 0.07 -0.02 -0.04 1.22 1.21 1zjwA1 ALA 303 H -0.58 0.30 0.13 -0.55 8.40 7.71 1zjwA1 ALA 303 HA -0.60 0.01 0.34 -0.75 4.34 3.34 1zjwA1 ALA 303 HB3 -1.16 0.07 0.11 -0.04 1.41 0.39 1zjwA1 ALA 304 H -0.23 0.11 -0.22 -0.55 8.40 7.52 1zjwA1 ALA 304 HA -0.13 0.13 0.39 -0.75 4.34 3.98 1zjwA1 ALA 304 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 1zjwA1 SER 305 H -0.02 0.25 -0.32 -0.55 8.46 7.83 1zjwA1 SER 305 HA 0.04 0.12 0.50 -0.75 4.49 4.39 1zjwA1 SER 305 HB2 0.06 -0.00 -0.24 -0.04 3.95 3.73 1zjwA1 SER 305 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 1zjwA1 ILE 306 H 0.06 0.43 -0.20 -0.55 8.25 7.99 1zjwA1 ILE 306 HA 0.17 0.03 0.51 -0.75 4.18 4.13 1zjwA1 ILE 306 HB 0.09 0.19 0.12 -0.04 1.89 2.25 1zjwA1 ILE 306 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.41 1zjwA1 ILE 306 HG13 0.21 0.04 -0.11 -0.04 1.21 1.32 1zjwA1 ILE 306 HG23 0.17 -0.03 -0.09 -0.04 0.93 0.94 1zjwA1 ILE 306 HD13 0.38 -0.02 -0.17 -0.04 0.88 1.03 1zjwA1 ARG 307 H 0.02 0.54 -0.08 -0.55 8.46 8.38 1zjwA1 ARG 307 HA 0.10 0.01 0.41 -0.75 4.34 4.11 1zjwA1 ARG 307 HB2 -0.03 0.08 0.12 -0.04 1.90 2.04 1zjwA1 ARG 307 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 1zjwA1 ARG 307 HG2 0.13 -0.10 -0.00 -0.04 1.67 1.65 1zjwA1 ARG 307 HG3 -0.08 0.19 0.04 -0.04 1.67 1.78 1zjwA1 ARG 307 HD2 -0.11 -0.06 -0.03 -0.04 3.22 2.98 1zjwA1 ARG 307 HD3 -0.47 0.24 0.00 -0.04 3.22 2.95 1zjwA1 GLU 308 H 0.06 0.40 -0.29 -0.55 8.60 8.21 1zjwA1 GLU 308 HA 0.04 0.06 0.40 -0.75 4.29 4.04 1zjwA1 GLU 308 HB2 0.03 0.07 0.13 -0.04 2.09 2.27 1zjwA1 GLU 308 HB3 0.08 0.07 0.18 -0.04 1.99 2.28 1zjwA1 GLU 308 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1zjwA1 GLU 308 HG3 0.08 -0.04 -0.21 -0.04 2.34 2.13 1zjwA1 PHE 309 H 0.24 0.43 -0.26 -0.55 8.34 8.20 1zjwA1 PHE 309 HA 0.04 0.02 0.40 -0.75 4.62 4.33 1zjwA1 PHE 309 HB2 0.07 0.06 0.17 -0.04 3.15 3.41 1zjwA1 PHE 309 HB3 0.06 0.13 0.21 -0.04 3.06 3.41 1zjwA1 PHE 309 HD2 0.05 0.07 -0.11 -0.04 7.28 7.25 1zjwA1 PHE 309 HE2 0.04 -0.06 -0.12 -0.04 7.38 7.20 1zjwA1 PHE 309 HZ 0.03 -0.04 -0.08 -0.04 7.32 7.19 1zjwA1 CYS 310 H 0.16 0.58 -0.16 -0.55 8.50 8.53 1zjwA1 CYS 310 HA -0.20 -0.04 0.36 -0.75 4.58 3.94 1zjwA1 CYS 310 HB2 0.06 0.14 0.08 -0.04 2.97 3.21 1zjwA1 CYS 310 HB3 -0.01 -0.03 0.01 -0.04 2.97 2.90 1zjwA1 LYS 311 H 0.00 0.36 -0.48 -0.55 8.42 7.75 1zjwA1 LYS 311 HA -0.03 0.01 0.41 -0.75 4.32 3.95 1zjwA1 LYS 311 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1zjwA1 LYS 311 HB3 0.00 0.17 0.18 -0.04 1.79 2.10 1zjwA1 LYS 311 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1zjwA1 LYS 311 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1zjwA1 LYS 311 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1zjwA1 LYS 311 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1zjwA1 LYS 311 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1zjwA1 LYS 311 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1zjwA1 ARG 312 H -0.06 0.45 -0.10 -0.55 8.46 8.20 1zjwA1 ARG 312 HA -0.04 0.07 0.47 -0.75 4.34 4.08 1zjwA1 ARG 312 HB2 -0.06 0.04 0.16 -0.04 1.90 2.00 1zjwA1 ARG 312 HB3 -0.02 -0.09 0.01 -0.04 1.80 1.66 1zjwA1 ARG 312 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1zjwA1 ARG 312 HG3 0.02 0.26 0.05 -0.04 1.67 1.97 1zjwA1 ARG 312 HD2 0.09 -0.03 -0.02 -0.04 3.22 3.22 1zjwA1 ARG 312 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1zjwA1 ILE 313 H -0.30 0.51 -0.05 -0.55 8.25 7.86 1zjwA1 ILE 313 HA -0.13 0.00 0.43 -0.75 4.18 3.73 1zjwA1 ILE 313 HB -0.18 -0.09 0.08 -0.04 1.89 1.65 1zjwA1 ILE 313 HG12 -0.44 0.15 0.11 -0.04 1.49 1.27 1zjwA1 ILE 313 HG13 -0.18 0.27 -0.11 -0.04 1.21 1.16 1zjwA1 ILE 313 HG23 -0.66 -0.01 0.01 -0.04 0.93 0.24 1zjwA1 ILE 313 HD13 -0.27 -0.07 -0.04 -0.04 0.88 0.47 1zjwA1 GLY 314 H -0.09 0.26 -0.52 -0.55 8.43 7.53 1zjwA1 GLY 314 HA2 -0.04 0.10 0.28 -0.51 4.01 3.84 1zjwA1 GLY 314 HA3 -0.02 0.04 0.39 -0.51 4.01 3.91 1zjwA1 VAL 315 H 0.01 0.23 0.12 -0.55 8.24 8.05 1zjwA1 VAL 315 HA 0.03 0.17 0.83 -0.75 4.13 4.41 1zjwA1 VAL 315 HB -0.07 -0.09 0.15 -0.04 2.12 2.07 1zjwA1 VAL 315 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.61 1zjwA1 VAL 315 HG23 -0.18 0.03 -0.20 -0.04 0.95 0.55 1zjwA1 THR 316 H 0.19 0.27 0.15 -0.55 8.28 8.35 1zjwA1 THR 316 HA 0.23 0.16 0.87 -0.75 4.39 4.90 1zjwA1 THR 316 HB 0.00 -0.07 0.22 -0.04 4.32 4.43 1zjwA1 THR 316 HG23 0.06 0.06 -0.23 -0.04 1.22 1.06 1zjwA1 LYS 317 H -0.11 0.19 0.19 -0.55 8.42 8.14 1zjwA1 LYS 317 HA 0.03 0.09 0.95 -0.75 4.32 4.64 1zjwA1 LYS 317 HB2 -0.24 0.01 0.11 -0.04 1.87 1.71 1zjwA1 LYS 317 HB3 -0.10 0.01 0.17 -0.04 1.79 1.83 1zjwA1 LYS 317 HG2 -0.05 0.12 0.04 -0.04 1.46 1.54 1zjwA1 LYS 317 HG3 -0.83 -0.04 -0.05 -0.04 1.46 0.49 1zjwA1 LYS 317 HD2 -0.23 -0.01 0.02 -0.04 1.69 1.43 1zjwA1 LYS 317 HD3 -0.07 -0.04 0.03 -0.04 1.68 1.55 1zjwA1 LYS 317 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 1zjwA1 LYS 317 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1zjwA1 GLN 318 H 0.00 0.04 -0.04 -0.55 8.47 7.93 1zjwA1 GLN 318 HA -0.02 0.15 0.82 -0.75 4.36 4.56 1zjwA1 GLN 318 HB2 0.00 0.03 0.01 -0.04 2.15 2.15 1zjwA1 GLN 318 HB3 -0.01 0.10 0.04 -0.04 2.02 2.10 1zjwA1 GLN 318 HG2 -0.04 0.02 -0.10 -0.04 2.40 2.25 1zjwA1 GLN 318 HG3 -0.03 -0.14 0.06 -0.04 2.39 2.25 1zjwA1 GLN 318 HE21 -0.02 0.05 0.01 -0.04 6.97 6.96 1zjwA1 GLN 318 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 1zjwA1 ASP 319 H -0.01 0.13 0.17 -0.55 8.40 8.14 1zjwA1 ASP 319 HA -0.00 0.02 0.49 -0.75 4.63 4.39 1zjwA1 ASP 319 HB2 -0.02 0.00 0.14 -0.04 2.71 2.79 1zjwA1 ASP 319 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.66 1zjwA1 ASN 320 H 0.00 0.26 0.24 -0.55 8.53 8.48 1zjwA1 ASN 320 HA 0.00 0.16 0.81 -0.75 4.76 4.98 1zjwA1 ASN 320 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.78 1zjwA1 ASN 320 HB3 0.01 0.08 -0.28 -0.04 2.79 2.56 1zjwA1 ASN 320 HD21 0.06 0.04 -0.12 -0.04 7.03 6.96 1zjwA1 ASN 320 HD22 0.03 0.29 -0.04 -0.04 7.74 7.98 1zjwA1 THR 321 H 0.01 0.26 0.02 -0.55 8.28 8.02 1zjwA1 THR 321 HA 0.01 0.16 0.78 -0.75 4.39 4.58 1zjwA1 THR 321 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 1zjwA1 THR 321 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.90 1zjwA1 ILE 322 H 0.06 0.47 0.24 -0.55 8.25 8.47 1zjwA1 ILE 322 HA 0.07 0.07 0.61 -0.75 4.18 4.18 1zjwA1 ILE 322 HB 0.19 0.04 0.18 -0.04 1.89 2.26 1zjwA1 ILE 322 HG12 -0.02 0.04 0.04 -0.04 1.49 1.51 1zjwA1 ILE 322 HG13 0.04 0.01 0.08 -0.04 1.21 1.31 1zjwA1 ILE 322 HG23 0.32 -0.02 -0.06 -0.04 0.93 1.13 1zjwA1 ILE 322 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1zjwA1 GLU 323 H 0.10 0.13 0.24 -0.55 8.60 8.52 1zjwA1 GLU 323 HA 0.09 0.14 0.72 -0.75 4.29 4.49 1zjwA1 GLU 323 HB2 0.09 -0.08 0.13 -0.04 2.09 2.19 1zjwA1 GLU 323 HB3 0.10 -0.03 0.16 -0.04 1.99 2.17 1zjwA1 GLU 323 HG2 0.06 0.08 0.05 -0.04 2.34 2.48 1zjwA1 GLU 323 HG3 0.06 0.03 0.13 -0.04 2.34 2.52 1zjwA1 MET 324 H 0.15 0.22 0.19 -0.55 8.47 8.48 1zjwA1 MET 324 HA 0.07 0.11 0.45 -0.75 4.52 4.39 1zjwA1 MET 324 HB2 0.14 -0.02 0.14 -0.04 2.15 2.37 1zjwA1 MET 324 HB3 0.07 0.06 -0.01 -0.04 2.03 2.11 1zjwA1 MET 324 HG2 0.20 0.10 0.03 -0.04 2.63 2.93 1zjwA1 MET 324 HG3 0.12 0.05 0.02 -0.04 2.56 2.71 1zjwA1 MET 324 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 1zjwA1 ALA 325 H 0.09 0.07 -0.16 -0.55 8.40 7.86 1zjwA1 ALA 325 HA 0.07 0.12 0.35 -0.75 4.34 4.13 1zjwA1 ALA 325 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 1zjwA1 SER 326 H 0.12 0.14 -0.34 -0.55 8.46 7.83 1zjwA1 SER 326 HA 0.13 0.09 0.39 -0.75 4.49 4.34 1zjwA1 SER 326 HB2 0.14 -0.05 0.11 -0.04 3.95 4.11 1zjwA1 SER 326 HB3 0.27 0.14 0.11 -0.04 3.93 4.41 1zjwA1 LEU 327 H 0.09 0.25 -0.19 -0.55 8.37 7.97 1zjwA1 LEU 327 HA -0.17 0.06 0.45 -0.75 4.35 3.93 1zjwA1 LEU 327 HB2 -0.23 -0.02 0.12 -0.04 1.64 1.47 1zjwA1 LEU 327 HB3 -0.07 0.11 0.03 -0.04 1.64 1.67 1zjwA1 LEU 327 HG -1.20 -0.04 -0.01 -0.04 1.64 0.35 1zjwA1 LEU 327 HD13 -0.34 0.01 -0.05 -0.04 0.93 0.51 1zjwA1 LEU 327 HD23 -0.21 -0.00 -0.03 -0.04 0.89 0.61 1zjwA1 GLU 328 H 0.07 0.49 -0.09 -0.55 8.60 8.53 1zjwA1 GLU 328 HA 0.07 0.05 0.40 -0.75 4.29 4.06 1zjwA1 GLU 328 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 1zjwA1 GLU 328 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1zjwA1 GLU 328 HG2 0.10 0.04 0.01 -0.04 2.34 2.45 1zjwA1 GLU 328 HG3 0.08 0.16 0.09 -0.04 2.34 2.63 1zjwA1 SER 329 H 0.08 0.48 -0.27 -0.55 8.46 8.19 1zjwA1 SER 329 HA 0.04 0.02 0.42 -0.75 4.49 4.22 1zjwA1 SER 329 HB2 0.06 0.02 0.09 -0.04 3.95 4.08 1zjwA1 SER 329 HB3 0.09 0.14 0.14 -0.04 3.93 4.25 1zjwA1 CYS 330 H 0.10 0.38 -0.21 -0.55 8.50 8.23 1zjwA1 CYS 330 HA 0.06 0.02 0.38 -0.75 4.58 4.28 1zjwA1 CYS 330 HB2 0.14 0.16 0.19 -0.04 2.97 3.42 1zjwA1 CYS 330 HB3 0.12 0.00 0.11 -0.04 2.97 3.16 1zjwA1 ILE 331 H 0.01 0.38 -0.21 -0.55 8.25 7.87 1zjwA1 ILE 331 HA -0.13 -0.02 0.54 -0.75 4.18 3.81 1zjwA1 ILE 331 HB -0.49 -0.03 0.04 -0.04 1.89 1.37 1zjwA1 ILE 331 HG12 -0.87 0.09 -0.11 -0.04 1.49 0.55 1zjwA1 ILE 331 HG13 -0.42 0.02 -0.14 -0.04 1.21 0.62 1zjwA1 ILE 331 HG23 -0.28 0.03 -0.02 -0.04 0.93 0.62 1zjwA1 ILE 331 HD13 -0.23 -0.03 0.15 -0.04 0.88 0.73 1zjwA1 ARG 332 H -0.07 0.56 -0.17 -0.55 8.46 8.23 1zjwA1 ARG 332 HA -0.26 0.03 0.43 -0.75 4.34 3.78 1zjwA1 ARG 332 HB2 0.01 0.09 0.19 -0.04 1.90 2.15 1zjwA1 ARG 332 HB3 0.05 -0.07 -0.01 -0.04 1.80 1.73 1zjwA1 ARG 332 HG2 0.15 -0.02 -0.03 -0.04 1.67 1.72 1zjwA1 ARG 332 HG3 0.02 0.21 0.02 -0.04 1.67 1.89 1zjwA1 ARG 332 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1zjwA1 ARG 332 HD3 0.12 -0.11 -0.00 -0.04 3.22 3.19 1zjwA1 GLU 333 H -0.03 0.60 -0.12 -0.55 8.60 8.50 1zjwA1 GLU 333 HA -0.01 0.01 0.34 -0.75 4.29 3.88 1zjwA1 GLU 333 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1zjwA1 GLU 333 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1zjwA1 GLU 333 HG2 -0.01 0.00 -0.15 -0.04 2.34 2.15 1zjwA1 GLU 333 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1zjwA1 ASP 334 H -0.08 0.34 -0.24 -0.55 8.40 7.87 1zjwA1 ASP 334 HA -0.06 0.05 0.41 -0.75 4.63 4.28 1zjwA1 ASP 334 HB2 -0.06 0.01 0.11 -0.04 2.71 2.73 1zjwA1 ASP 334 HB3 -0.13 0.07 0.19 -0.04 2.70 2.79 1zjwA1 LEU 335 H -0.29 0.55 -0.01 -0.55 8.37 8.08 1zjwA1 LEU 335 HA -0.21 -0.03 0.45 -0.75 4.35 3.80 1zjwA1 LEU 335 HB2 -0.86 0.20 0.17 -0.04 1.64 1.11 1zjwA1 LEU 335 HB3 -1.48 -0.01 -0.08 -0.04 1.64 0.04 1zjwA1 LEU 335 HG -0.27 -0.00 -0.02 -0.04 1.64 1.31 1zjwA1 LEU 335 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 1zjwA1 LEU 335 HD23 -0.38 0.03 -0.01 -0.04 0.89 0.49 1zjwA1 ASN 336 H -0.20 0.82 -0.13 -0.55 8.53 8.48 1zjwA1 ASN 336 HA 0.17 -0.02 0.34 -0.75 4.76 4.49 1zjwA1 ASN 336 HB2 0.10 -0.05 0.07 -0.04 2.88 2.95 1zjwA1 ASN 336 HB3 0.02 0.08 0.07 -0.04 2.79 2.93 1zjwA1 ASN 336 HD21 0.08 -0.07 -0.08 -0.04 7.03 6.93 1zjwA1 ASN 336 HD22 0.06 0.05 -0.12 -0.04 7.74 7.69 1zjwA1 GLU 337 H -0.01 0.28 -0.49 -0.55 8.60 7.83 1zjwA1 GLU 337 HA 0.18 0.07 0.63 -0.75 4.29 4.42 1zjwA1 GLU 337 HB2 0.00 0.19 0.18 -0.04 2.09 2.43 1zjwA1 GLU 337 HB3 0.02 -0.05 -0.06 -0.04 1.99 1.86 1zjwA1 GLU 337 HG2 0.04 -0.04 -0.04 -0.04 2.34 2.26 1zjwA1 GLU 337 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1zjwA1 ASN 338 H -0.01 0.30 0.08 -0.55 8.53 8.36 1zjwA1 ASN 338 HA 0.07 0.22 0.99 -0.75 4.76 5.29 1zjwA1 ASN 338 HB2 -0.04 -0.02 0.01 -0.04 2.88 2.78 1zjwA1 ASN 338 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 1zjwA1 ASN 338 HD21 -0.03 -0.08 0.00 -0.04 7.03 6.88 1zjwA1 ASN 338 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 1zjwA1 ALA 339 H -0.03 0.45 0.12 -0.55 8.40 8.40 1zjwA1 ALA 339 HA -0.05 0.14 0.56 -0.75 4.34 4.23 1zjwA1 ALA 339 HB3 0.05 -0.04 -0.07 -0.04 1.41 1.31 1zjwA1 PRO 340 HA 0.05 0.21 0.60 -0.51 4.44 4.79 1zjwA1 PRO 340 HB2 0.16 0.04 0.10 -0.04 2.28 2.53 1zjwA1 PRO 340 HB3 0.07 0.02 0.16 -0.04 2.02 2.23 1zjwA1 PRO 340 HG2 -0.00 -0.07 0.13 -0.04 2.03 2.05 1zjwA1 PRO 340 HG3 -0.09 -0.02 0.12 -0.04 2.03 2.00 1zjwA1 PRO 340 HD2 -0.18 0.20 0.39 -0.04 3.68 4.05 1zjwA1 PRO 340 HD3 -0.06 0.23 0.32 -0.04 3.65 4.11 1zjwA1 ARG 341 H 0.06 0.76 0.40 -0.55 8.46 9.13 1zjwA1 ARG 341 HA 0.12 0.19 0.96 -0.75 4.34 4.85 1zjwA1 ARG 341 HB2 0.02 0.10 0.05 -0.04 1.90 2.02 1zjwA1 ARG 341 HB3 -0.00 -0.13 0.12 -0.04 1.80 1.75 1zjwA1 ARG 341 HG2 -0.04 -0.14 0.03 -0.04 1.67 1.48 1zjwA1 ARG 341 HG3 -0.03 0.01 0.02 -0.04 1.67 1.62 1zjwA1 ARG 341 HD2 -0.08 0.24 0.25 -0.04 3.22 3.59 1zjwA1 ARG 341 HD3 -0.17 -0.19 0.07 -0.04 3.22 2.89 1zjwA1 ALA 342 H 0.03 0.43 0.42 -0.55 8.40 8.74 1zjwA1 ALA 342 HA -0.10 0.09 0.55 -0.75 4.34 4.13 1zjwA1 ALA 342 HB3 -0.13 0.02 -0.11 -0.04 1.41 1.15 1zjwA1 MET 343 H -0.31 0.15 0.20 -0.55 8.47 7.96 1zjwA1 MET 343 HA -0.33 0.14 0.91 -0.75 4.52 4.48 1zjwA1 MET 343 HB2 -0.44 -0.08 0.18 -0.04 2.15 1.77 1zjwA1 MET 343 HB3 -0.43 0.10 0.10 -0.04 2.03 1.76 1zjwA1 MET 343 HG2 -0.31 -0.06 0.00 -0.04 2.63 2.22 1zjwA1 MET 343 HG3 -0.63 0.08 0.06 -0.04 2.56 2.03 1zjwA1 MET 343 HE3 -0.50 0.06 0.11 -0.04 2.10 1.73 1zjwA1 ALA 344 H -0.41 0.32 0.14 -0.55 8.40 7.91 1zjwA1 ALA 344 HA -0.46 0.22 0.70 -0.75 4.34 4.04 1zjwA1 ALA 344 HB3 -1.28 0.02 -0.20 -0.04 1.41 -0.10 1zjwA1 VAL 345 H -0.18 0.85 0.15 -0.55 8.24 8.52 1zjwA1 VAL 345 HA 0.10 0.12 0.80 -0.75 4.13 4.40 1zjwA1 VAL 345 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 1zjwA1 VAL 345 HG13 0.08 -0.02 -0.61 -0.04 0.97 0.37 1zjwA1 VAL 345 HG23 0.10 0.03 -0.44 -0.04 0.95 0.60 1zjwA1 ILE 346 H 0.01 0.16 -0.03 -0.55 8.25 7.84 1zjwA1 ILE 346 HA -0.11 0.13 0.45 -0.75 4.18 3.89 1zjwA1 ILE 346 HB 0.02 -0.04 0.02 -0.04 1.89 1.85 1zjwA1 ILE 346 HG12 -0.08 0.03 -0.21 -0.04 1.49 1.19 1zjwA1 ILE 346 HG13 -0.09 -0.04 -0.18 -0.04 1.21 0.86 1zjwA1 ILE 346 HG23 0.01 0.02 -0.15 -0.04 0.93 0.76 1zjwA1 ILE 346 HD13 0.10 0.02 -0.12 -0.04 0.88 0.84 1zjwA1 ASP 347 H 0.02 -0.01 -0.09 -0.55 8.40 7.78 1zjwA1 ASP 347 HA -0.03 0.33 0.84 -0.75 4.63 5.01 1zjwA1 ASP 347 HB2 0.02 0.02 -0.00 -0.04 2.71 2.71 1zjwA1 ASP 347 HB3 0.04 -0.24 0.26 -0.04 2.70 2.73 1zjwA1 PRO 348 HA 0.13 0.25 0.59 -0.51 4.44 4.89 1zjwA1 PRO 348 HB2 -0.41 0.01 -0.13 -0.04 2.28 1.71 1zjwA1 PRO 348 HB3 -0.10 -0.04 -0.08 -0.04 2.02 1.75 1zjwA1 PRO 348 HG2 -0.20 0.01 0.07 -0.04 2.03 1.87 1zjwA1 PRO 348 HG3 -0.41 0.09 0.01 -0.04 2.03 1.68 1zjwA1 PRO 348 HD2 -0.12 0.20 0.16 -0.04 3.68 3.88 1zjwA1 PRO 348 HD3 -0.15 0.16 -0.53 -0.04 3.65 3.08 1zjwA1 VAL 349 H 0.31 0.42 0.32 -0.55 8.24 8.73 1zjwA1 VAL 349 HA 0.26 0.15 0.68 -0.75 4.13 4.46 1zjwA1 VAL 349 HB 0.11 0.01 -0.11 -0.04 2.12 2.08 1zjwA1 VAL 349 HG13 0.07 0.04 -0.20 -0.04 0.97 0.84 1zjwA1 VAL 349 HG23 0.04 0.04 -0.18 -0.04 0.95 0.80 1zjwA1 LYS 350 H 0.13 0.24 0.09 -0.55 8.42 8.33 1zjwA1 LYS 350 HA -0.41 0.19 0.64 -0.75 4.32 3.99 1zjwA1 LYS 350 HB2 -0.54 0.00 0.10 -0.04 1.87 1.40 1zjwA1 LYS 350 HB3 -0.23 0.14 0.22 -0.04 1.79 1.87 1zjwA1 LYS 350 HG2 -0.42 -0.07 -0.19 -0.04 1.46 0.74 1zjwA1 LYS 350 HG3 -0.58 0.02 0.00 -0.04 1.46 0.86 1zjwA1 LYS 350 HD2 -0.37 0.02 -0.03 -0.04 1.69 1.27 1zjwA1 LYS 350 HD3 -0.44 -0.04 -0.07 -0.04 1.68 1.08 1zjwA1 LYS 350 HE2 -1.14 -0.02 -0.13 -0.04 2.99 1.65 1zjwA1 LYS 350 HE3 -1.56 0.01 -0.06 -0.04 2.99 1.34 1zjwA1 LEU 351 H -0.39 0.58 0.30 -0.55 8.37 8.31 1zjwA1 LEU 351 HA -0.35 0.24 0.94 -0.75 4.35 4.43 1zjwA1 LEU 351 HB2 -0.19 0.00 -0.16 -0.04 1.64 1.25 1zjwA1 LEU 351 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.33 1zjwA1 LEU 351 HG -0.21 0.14 -0.18 -0.04 1.64 1.35 1zjwA1 LEU 351 HD13 -0.11 -0.02 -0.22 -0.04 0.93 0.54 1zjwA1 LEU 351 HD23 -0.22 -0.02 -0.53 -0.04 0.89 0.07 1zjwA1 VAL 352 H -0.50 0.46 0.23 -0.55 8.24 7.89 1zjwA1 VAL 352 HA -0.32 0.35 1.18 -0.75 4.13 4.57 1zjwA1 VAL 352 HB -0.22 0.03 -0.01 -0.04 2.12 1.88 1zjwA1 VAL 352 HG13 -0.38 -0.02 -0.10 -0.04 0.97 0.43 1zjwA1 VAL 352 HG23 -0.66 -0.01 0.01 -0.04 0.95 0.25 1zjwA1 ILE 353 H -0.22 0.82 0.32 -0.55 8.25 8.62 1zjwA1 ILE 353 HA -0.05 0.32 0.84 -0.75 4.18 4.53 1zjwA1 ILE 353 HB -0.20 -0.04 0.28 -0.04 1.89 1.89 1zjwA1 ILE 353 HG12 -0.14 0.00 -0.27 -0.04 1.49 1.03 1zjwA1 ILE 353 HG13 -0.31 0.10 -0.09 -0.04 1.21 0.87 1zjwA1 ILE 353 HG23 0.00 -0.06 -0.12 -0.04 0.93 0.71 1zjwA1 ILE 353 HD13 -0.31 0.02 -0.11 -0.04 0.88 0.44 1zjwA1 GLU 354 H 0.04 0.39 0.12 -0.55 8.60 8.60 1zjwA1 GLU 354 HA 0.04 0.06 0.36 -0.75 4.29 3.99 1zjwA1 GLU 354 HB2 0.07 0.02 0.04 -0.04 2.09 2.19 1zjwA1 GLU 354 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 1zjwA1 GLU 354 HG2 0.18 -0.01 0.02 -0.04 2.34 2.49 1zjwA1 GLU 354 HG3 0.19 0.03 0.08 -0.04 2.34 2.61 1zjwA1 ASN 355 H 0.10 0.01 -0.48 -0.55 8.53 7.60 1zjwA1 ASN 355 HA 0.09 0.12 0.51 -0.75 4.76 4.72 1zjwA1 ASN 355 HB2 0.12 -0.01 0.17 -0.04 2.88 3.12 1zjwA1 ASN 355 HB3 0.38 -0.17 0.11 -0.04 2.79 3.07 1zjwA1 ASN 355 HD21 -0.04 0.01 0.04 -0.04 7.03 7.00 1zjwA1 ASN 355 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 1zjwA1 TYR 356 H 0.11 0.53 -0.12 -0.55 8.29 8.27 1zjwA1 TYR 356 HA -0.02 0.03 0.44 -0.75 4.56 4.25 1zjwA1 TYR 356 HB2 -0.42 -0.06 0.06 -0.04 3.06 2.60 1zjwA1 TYR 356 HB3 -0.19 0.00 0.03 -0.04 2.98 2.79 1zjwA1 TYR 356 HD2 -0.81 0.00 -0.23 -0.04 7.15 6.07 1zjwA1 TYR 356 HE2 -0.10 -0.04 -0.22 -0.04 6.85 6.45 1zjwA1 GLN 357 H -0.66 0.16 0.15 -0.55 8.47 7.58 1zjwA1 GLN 357 HA -0.11 0.18 0.96 -0.75 4.36 4.64 1zjwA1 GLN 357 HB2 -0.10 -0.03 0.04 -0.04 2.15 2.02 1zjwA1 GLN 357 HB3 -0.08 0.10 -0.05 -0.04 2.02 1.94 1zjwA1 GLN 357 HG2 -0.17 -0.02 0.00 -0.04 2.40 2.16 1zjwA1 GLN 357 HG3 -0.10 0.00 0.03 -0.04 2.39 2.28 1zjwA1 GLN 357 HE21 -0.32 0.01 0.06 -0.04 6.97 6.67 1zjwA1 GLN 357 HE22 -0.32 -0.01 0.12 -0.04 7.69 7.44 1zjwA1 GLY 358 H -0.06 0.19 0.15 -0.55 8.43 8.16 1zjwA1 GLY 358 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 1zjwA1 GLY 358 HA3 -0.08 0.22 0.97 -0.51 4.01 4.61 1zjwA1 GLU 359 H 0.05 0.20 0.19 -0.55 8.60 8.49 1zjwA1 GLU 359 HA 0.06 0.15 0.77 -0.75 4.29 4.51 1zjwA1 GLU 359 HB2 0.06 0.04 0.10 -0.04 2.09 2.24 1zjwA1 GLU 359 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 1zjwA1 GLU 359 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 1zjwA1 GLU 359 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 1zjwA1 GLY 360 H 0.21 0.06 -0.15 -0.55 8.43 8.01 1zjwA1 GLY 360 HA2 0.36 -0.04 0.32 -0.51 4.01 4.14 1zjwA1 GLY 360 HA3 0.18 0.27 1.03 -0.51 4.01 4.99 1zjwA1 GLU 361 H 0.20 0.62 0.35 -0.55 8.60 9.22 1zjwA1 GLU 361 HA 0.13 0.12 0.61 -0.75 4.29 4.40 1zjwA1 GLU 361 HB2 0.15 -0.01 0.17 -0.04 2.09 2.36 1zjwA1 GLU 361 HB3 0.24 0.03 -0.21 -0.04 1.99 2.01 1zjwA1 GLU 361 HG2 0.36 -0.07 -0.17 -0.04 2.34 2.42 1zjwA1 GLU 361 HG3 0.18 0.07 -0.33 -0.04 2.34 2.22 1zjwA1 MET 362 H 0.10 0.23 0.19 -0.55 8.47 8.43 1zjwA1 MET 362 HA 0.08 0.21 1.00 -0.75 4.52 5.05 1zjwA1 MET 362 HB2 0.05 -0.05 -0.05 -0.04 2.15 2.05 1zjwA1 MET 362 HB3 0.05 -0.00 -0.05 -0.04 2.03 1.98 1zjwA1 MET 362 HG2 0.03 -0.02 -0.14 -0.04 2.63 2.46 1zjwA1 MET 362 HG3 0.04 0.03 -0.28 -0.04 2.56 2.30 1zjwA1 MET 362 HE3 0.05 -0.02 -0.18 -0.04 2.10 1.90 1zjwA1 VAL 363 H 0.11 1.01 0.39 -0.55 8.24 9.20 1zjwA1 VAL 363 HA 0.02 0.13 1.02 -0.75 4.13 4.54 1zjwA1 VAL 363 HB 0.02 0.22 0.10 -0.04 2.12 2.42 1zjwA1 VAL 363 HG13 -0.06 -0.05 -0.14 -0.04 0.97 0.68 1zjwA1 VAL 363 HG23 0.31 0.03 -0.08 -0.04 0.95 1.16 1zjwA1 THR 364 H 0.01 0.14 0.21 -0.55 8.28 8.08 1zjwA1 THR 364 HA 0.02 0.22 0.91 -0.75 4.39 4.79 1zjwA1 THR 364 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 1zjwA1 THR 364 HG23 0.02 -0.00 -0.20 -0.04 1.22 0.99 1zjwA1 MET 365 H 0.02 0.59 0.39 -0.55 8.47 8.92 1zjwA1 MET 365 HA 0.02 0.19 0.92 -0.75 4.52 4.90 1zjwA1 MET 365 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.10 1zjwA1 MET 365 HB3 -0.01 0.07 -0.04 -0.04 2.03 2.02 1zjwA1 MET 365 HG2 0.04 0.07 -0.11 -0.04 2.63 2.59 1zjwA1 MET 365 HG3 0.03 -0.01 -0.35 -0.04 2.56 2.20 1zjwA1 MET 365 HE3 -0.14 0.05 -0.11 -0.04 2.10 1.86 1zjwA1 PRO 366 HA 0.04 0.08 0.59 -0.51 4.44 4.64 1zjwA1 PRO 366 HB2 0.06 -0.05 -0.17 -0.04 2.28 2.08 1zjwA1 PRO 366 HB3 0.05 0.13 -0.06 -0.04 2.02 2.11 1zjwA1 PRO 366 HG2 0.04 0.01 0.04 -0.04 2.03 2.07 1zjwA1 PRO 366 HG3 0.03 0.04 -0.01 -0.04 2.03 2.05 1zjwA1 PRO 366 HD2 0.03 0.07 0.17 -0.04 3.68 3.91 1zjwA1 PRO 366 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 1zjwA1 ASN 367 H 0.06 0.66 0.39 -0.55 8.53 9.09 1zjwA1 ASN 367 HA 0.07 0.06 0.51 -0.75 4.76 4.65 1zjwA1 ASN 367 HB2 0.07 0.43 -0.05 -0.04 2.88 3.29 1zjwA1 ASN 367 HB3 0.09 -0.05 0.03 -0.04 2.79 2.83 1zjwA1 ASN 367 HD21 0.05 -0.05 -0.20 -0.04 7.03 6.80 1zjwA1 ASN 367 HD22 0.05 0.10 -0.33 -0.04 7.74 7.51 1zjwA1 HIS 368 H 0.13 0.14 -0.29 -0.55 8.41 7.84 1zjwA1 HIS 368 HA 0.04 0.12 0.43 -0.75 4.63 4.46 1zjwA1 HIS 368 HB2 0.04 0.15 -0.16 -0.04 3.26 3.25 1zjwA1 HIS 368 HB3 0.03 0.05 0.03 -0.04 3.20 3.26 1zjwA1 HIS 368 HD2 0.03 0.08 -0.17 -0.04 6.97 6.86 1zjwA1 HIS 368 HE1 0.04 -0.09 -0.02 -0.04 7.75 7.64 1zjwA1 PRO 369 HA 0.08 0.06 0.38 -0.51 4.44 4.46 1zjwA1 PRO 369 HB2 0.15 -0.15 0.20 -0.04 2.28 2.44 1zjwA1 PRO 369 HB3 0.08 0.04 0.10 -0.04 2.02 2.19 1zjwA1 PRO 369 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 1zjwA1 PRO 369 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 1zjwA1 PRO 369 HD2 0.14 0.17 0.13 -0.04 3.68 4.07 1zjwA1 PRO 369 HD3 0.08 0.22 -0.02 -0.04 3.65 3.89 1zjwA1 ASN 370 H 0.17 0.14 0.01 -0.55 8.53 8.30 1zjwA1 ASN 370 HA -0.01 0.02 0.28 -0.75 4.76 4.30 1zjwA1 ASN 370 HB2 -0.01 0.09 0.02 -0.04 2.88 2.94 1zjwA1 ASN 370 HB3 -0.03 0.00 0.16 -0.04 2.79 2.88 1zjwA1 ASN 370 HD21 0.04 -0.02 0.03 -0.04 7.03 7.03 1zjwA1 ASN 370 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1zjwA1 LYS 371 H -0.13 0.35 -1.28 -0.55 8.42 6.80 1zjwA1 LYS 371 HA -0.13 0.12 0.87 -0.75 4.32 4.42 1zjwA1 LYS 371 HB2 -0.60 0.04 0.00 -0.04 1.87 1.27 1zjwA1 LYS 371 HB3 -0.17 -0.11 0.08 -0.04 1.79 1.55 1zjwA1 LYS 371 HG2 -0.19 0.00 -0.01 -0.04 1.46 1.22 1zjwA1 LYS 371 HG3 -0.51 -0.09 -0.58 -0.04 1.46 0.23 1zjwA1 LYS 371 HD2 -0.14 -0.04 -0.00 -0.04 1.69 1.46 1zjwA1 LYS 371 HD3 -0.43 0.16 -0.01 -0.04 1.68 1.36 1zjwA1 LYS 371 HE2 -0.08 -0.07 -0.01 -0.04 2.99 2.79 1zjwA1 LYS 371 HE3 -0.08 -0.09 -0.00 -0.04 2.99 2.78 1zjwA1 PRO 372 HA 0.01 0.12 0.46 -0.51 4.44 4.53 1zjwA1 PRO 372 HB2 0.00 -0.01 0.03 -0.04 2.28 2.25 1zjwA1 PRO 372 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1zjwA1 PRO 372 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.01 1zjwA1 PRO 372 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1zjwA1 PRO 372 HD2 -0.05 0.14 0.13 -0.04 3.68 3.86 1zjwA1 PRO 372 HD3 -0.02 0.21 0.07 -0.04 3.65 3.87 1zjwA1 GLU 373 H -0.03 0.12 -0.32 -0.55 8.60 7.83 1zjwA1 GLU 373 HA -0.00 0.04 0.40 -0.75 4.29 3.98 1zjwA1 GLU 373 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1zjwA1 GLU 373 HB3 -0.01 -0.03 0.09 -0.04 1.99 1.99 1zjwA1 GLU 373 HG2 -0.02 0.12 -0.19 -0.04 2.34 2.20 1zjwA1 GLU 373 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 1zjwA1 MET 374 H 0.01 0.48 -0.41 -0.55 8.47 8.00 1zjwA1 MET 374 HA 0.03 0.08 0.61 -0.75 4.52 4.48 1zjwA1 MET 374 HB2 0.07 0.21 0.09 -0.04 2.15 2.48 1zjwA1 MET 374 HB3 0.08 -0.03 0.10 -0.04 2.03 2.14 1zjwA1 MET 374 HG2 0.04 -0.02 0.03 -0.04 2.63 2.64 1zjwA1 MET 374 HG3 0.02 -0.11 -0.05 -0.04 2.56 2.38 1zjwA1 MET 374 HE3 0.10 0.01 -0.13 -0.04 2.10 2.04 1zjwA1 GLY 375 H 0.02 0.35 -0.47 -0.55 8.43 7.79 1zjwA1 GLY 375 HA2 0.02 -0.00 0.36 -0.51 4.01 3.88 1zjwA1 GLY 375 HA3 0.03 0.06 0.40 -0.51 4.01 3.99 1zjwA1 SER 376 H 0.03 0.16 0.24 -0.55 8.46 8.33 1zjwA1 SER 376 HA 0.04 0.07 0.97 -0.75 4.49 4.81 1zjwA1 SER 376 HB2 0.02 0.12 0.05 -0.04 3.95 4.10 1zjwA1 SER 376 HB3 0.03 -0.03 -0.12 -0.04 3.93 3.76 1zjwA1 ARG 377 H 0.02 0.58 0.35 -0.55 8.46 8.86 1zjwA1 ARG 377 HA 0.02 0.12 0.78 -0.75 4.34 4.51 1zjwA1 ARG 377 HB2 0.02 -0.01 0.08 -0.04 1.90 1.94 1zjwA1 ARG 377 HB3 0.03 0.09 -0.15 -0.04 1.80 1.73 1zjwA1 ARG 377 HG2 0.02 0.10 -0.05 -0.04 1.67 1.70 1zjwA1 ARG 377 HG3 -0.00 -0.07 -0.29 -0.04 1.67 1.27 1zjwA1 ARG 377 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 1zjwA1 ARG 377 HD3 0.03 0.08 -0.07 -0.04 3.22 3.23 1zjwA1 GLN 378 H 0.02 0.19 0.16 -0.55 8.47 8.29 1zjwA1 GLN 378 HA 0.02 0.17 0.77 -0.75 4.36 4.57 1zjwA1 GLN 378 HB2 0.02 -0.03 0.09 -0.04 2.15 2.20 1zjwA1 GLN 378 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1zjwA1 GLN 378 HG2 0.03 -0.01 -0.06 -0.04 2.40 2.31 1zjwA1 GLN 378 HG3 0.03 -0.02 -0.14 -0.04 2.39 2.22 1zjwA1 GLN 378 HE21 0.02 -0.03 -0.19 -0.04 6.97 6.73 1zjwA1 GLN 378 HE22 0.03 -0.00 -0.35 -0.04 7.69 7.33 1zjwA1 VAL 379 H 0.03 0.88 0.40 -0.55 8.24 8.99 1zjwA1 VAL 379 HA -0.02 0.18 1.00 -0.75 4.13 4.54 1zjwA1 VAL 379 HB 0.00 0.05 0.06 -0.04 2.12 2.19 1zjwA1 VAL 379 HG13 -0.17 0.00 0.00 -0.04 0.97 0.76 1zjwA1 VAL 379 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.70 1zjwA1 PRO 380 HA -0.00 0.22 0.85 -0.51 4.44 4.99 1zjwA1 PRO 380 HB2 -1.03 -0.01 0.02 -0.04 2.28 1.22 1zjwA1 PRO 380 HB3 -0.34 0.05 0.11 -0.04 2.02 1.80 1zjwA1 PRO 380 HG2 -0.15 -0.05 0.20 -0.04 2.03 1.99 1zjwA1 PRO 380 HG3 -0.12 0.09 0.14 -0.04 2.03 2.10 1zjwA1 PRO 380 HD2 -0.06 0.04 0.33 -0.04 3.68 3.95 1zjwA1 PRO 380 HD3 -0.04 0.20 0.18 -0.04 3.65 3.95 1zjwA1 PHE 381 H 0.17 0.57 0.33 -0.55 8.34 8.87 1zjwA1 PHE 381 HA 0.19 0.11 0.82 -0.75 4.62 4.99 1zjwA1 PHE 381 HB2 0.17 0.09 -0.11 -0.04 3.15 3.25 1zjwA1 PHE 381 HB3 0.03 -0.04 -0.08 -0.04 3.06 2.93 1zjwA1 PHE 381 HD2 -0.77 -0.02 -0.28 -0.04 7.28 6.18 1zjwA1 PHE 381 HE2 -1.05 -0.03 -0.15 -0.04 7.38 6.11 1zjwA1 PHE 381 HZ -0.50 -0.03 -0.11 -0.04 7.32 6.64 1zjwA1 SER 382 H -1.45 0.25 0.09 -0.55 8.46 6.81 1zjwA1 SER 382 HA -0.55 0.11 0.44 -0.75 4.49 3.74 1zjwA1 SER 382 HB2 -0.14 -0.05 0.08 -0.04 3.95 3.80 1zjwA1 SER 382 HB3 -0.04 0.19 -0.21 -0.04 3.93 3.83 1zjwA1 GLY 383 H -0.29 0.22 0.03 -0.55 8.43 7.84 1zjwA1 GLY 383 HA2 -0.54 0.12 0.59 -0.51 4.01 3.67 1zjwA1 GLY 383 HA3 -0.17 0.15 0.28 -0.51 4.01 3.76 1zjwA1 GLU 384 H -0.33 0.08 -0.14 -0.55 8.60 7.66 1zjwA1 GLU 384 HA -0.38 0.28 0.97 -0.75 4.29 4.40 1zjwA1 GLU 384 HB2 -0.27 -0.07 0.14 -0.04 2.09 1.84 1zjwA1 GLU 384 HB3 -0.42 0.05 0.00 -0.04 1.99 1.58 1zjwA1 GLU 384 HG2 -0.27 0.07 -0.07 -0.04 2.34 2.03 1zjwA1 GLU 384 HG3 -0.19 -0.02 -0.14 -0.04 2.34 1.94 1zjwA1 ILE 385 H -0.42 0.68 0.22 -0.55 8.25 8.18 1zjwA1 ILE 385 HA -0.30 -0.11 1.12 -0.75 4.18 4.15 1zjwA1 ILE 385 HB 0.09 -0.00 -0.10 -0.04 1.89 1.83 1zjwA1 ILE 385 HG12 -0.33 0.14 -0.07 -0.04 1.49 1.19 1zjwA1 ILE 385 HG13 -0.14 -0.01 -0.51 -0.04 1.21 0.51 1zjwA1 ILE 385 HG23 -0.65 -0.02 -0.32 -0.04 0.93 -0.11 1zjwA1 ILE 385 HD13 -0.26 -0.00 -0.20 -0.04 0.88 0.38 1zjwA1 TRP 386 H 0.17 0.67 0.33 -0.55 7.97 8.59 1zjwA1 TRP 386 HA -0.08 0.24 0.91 -0.75 4.62 4.95 1zjwA1 TRP 386 HB2 -0.02 -0.04 0.03 -0.04 3.23 3.17 1zjwA1 TRP 386 HB3 0.03 -0.01 -0.04 -0.04 3.23 3.16 1zjwA1 TRP 386 HD1 -0.30 0.04 -0.29 -0.04 7.22 6.62 1zjwA1 TRP 386 HE1 -1.00 0.12 -0.08 -0.04 10.20 9.20 1zjwA1 TRP 386 HE3 -0.03 -0.03 -0.42 -0.04 7.59 7.07 1zjwA1 TRP 386 HZ2 -0.44 0.04 -0.09 -0.04 7.44 6.91 1zjwA1 TRP 386 HZ3 -0.01 -0.03 -0.19 -0.04 7.13 6.86 1zjwA1 TRP 386 HH2 -0.04 0.01 -0.08 -0.04 7.19 7.05 1zjwA1 ILE 387 H 0.23 0.48 0.27 -0.55 8.25 8.69 1zjwA1 ILE 387 HA 0.07 0.20 0.73 -0.75 4.18 4.42 1zjwA1 ILE 387 HB 0.02 0.02 0.04 -0.04 1.89 1.93 1zjwA1 ILE 387 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1zjwA1 ILE 387 HG13 0.07 -0.03 -0.54 -0.04 1.21 0.67 1zjwA1 ILE 387 HG23 0.06 0.01 -0.27 -0.04 0.93 0.69 1zjwA1 ILE 387 HD13 0.03 -0.00 -0.24 -0.04 0.88 0.63 1zjwA1 ASP 388 H -0.09 0.21 0.09 -0.55 8.40 8.07 1zjwA1 ASP 388 HA 0.07 0.39 0.58 -0.75 4.63 4.92 1zjwA1 ASP 388 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 1zjwA1 ASP 388 HB3 0.04 0.00 0.09 -0.04 2.70 2.79 1zjwA1 ARG 389 H 0.08 0.70 0.30 -0.55 8.46 8.99 1zjwA1 ARG 389 HA 0.13 0.05 0.31 -0.75 4.34 4.08 1zjwA1 ARG 389 HB2 0.08 -0.04 0.11 -0.04 1.90 2.00 1zjwA1 ARG 389 HB3 0.10 0.00 -0.01 -0.04 1.80 1.85 1zjwA1 ARG 389 HG2 0.10 -0.04 -0.04 -0.04 1.67 1.65 1zjwA1 ARG 389 HG3 0.09 0.14 -0.17 -0.04 1.67 1.68 1zjwA1 ARG 389 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.17 1zjwA1 ARG 389 HD3 0.07 -0.06 -0.02 -0.04 3.22 3.18 1zjwA1 ALA 390 H 0.09 0.06 -0.24 -0.55 8.40 7.76 1zjwA1 ALA 390 HA 0.12 0.10 0.35 -0.75 4.34 4.15 1zjwA1 ALA 390 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 1zjwA1 ASP 391 H 0.13 0.65 -0.60 -0.55 8.40 8.03 1zjwA1 ASP 391 HA 0.12 0.15 0.80 -0.75 4.63 4.95 1zjwA1 ASP 391 HB2 0.06 0.12 0.07 -0.04 2.71 2.91 1zjwA1 ASP 391 HB3 0.05 -0.08 0.12 -0.04 2.70 2.76 1zjwA1 PHE 392 H 0.27 0.55 -0.11 -0.55 8.34 8.49 1zjwA1 PHE 392 HA 0.15 0.41 1.00 -0.75 4.62 5.42 1zjwA1 PHE 392 HB2 0.06 -0.04 -0.14 -0.04 3.15 2.98 1zjwA1 PHE 392 HB3 0.06 0.02 0.05 -0.04 3.06 3.15 1zjwA1 PHE 392 HD2 0.05 0.03 -0.20 -0.04 7.28 7.11 1zjwA1 PHE 392 HE2 0.03 -0.05 -0.21 -0.04 7.38 7.11 1zjwA1 PHE 392 HZ 0.03 -0.04 -0.15 -0.04 7.32 7.12 1zjwA1 ARG 393 H -0.53 0.88 0.26 -0.55 8.46 8.53 1zjwA1 ARG 393 HA -0.48 0.08 0.81 -0.75 4.34 4.00 1zjwA1 ARG 393 HB2 -0.99 0.11 -0.26 -0.04 1.90 0.72 1zjwA1 ARG 393 HB3 -0.59 0.02 -0.34 -0.04 1.80 0.84 1zjwA1 ARG 393 HG2 -0.79 -0.07 -0.12 -0.04 1.67 0.65 1zjwA1 ARG 393 HG3 -0.38 -0.12 0.02 -0.04 1.67 1.15 1zjwA1 ARG 393 HD2 -0.17 0.12 -0.06 -0.04 3.22 3.06 1zjwA1 ARG 393 HD3 -0.32 0.05 -0.45 -0.04 3.22 2.45 1zjwA1 GLU 394 H -0.37 0.15 0.12 -0.55 8.60 7.96 1zjwA1 GLU 394 HA -0.28 -0.01 0.56 -0.75 4.29 3.81 1zjwA1 GLU 394 HB2 -0.10 -0.02 0.07 -0.04 2.09 2.00 1zjwA1 GLU 394 HB3 -0.04 0.06 0.09 -0.04 1.99 2.06 1zjwA1 GLU 394 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 1zjwA1 GLU 394 HG3 -0.06 -0.00 0.05 -0.04 2.34 2.29 1zjwA1 GLU 395 H -0.24 -0.11 -0.21 -0.55 8.60 7.50 1zjwA1 GLU 395 HA -0.10 0.30 0.85 -0.75 4.29 4.59 1zjwA1 GLU 395 HB2 -0.09 -0.09 0.11 -0.04 2.09 1.97 1zjwA1 GLU 395 HB3 -0.07 0.09 0.02 -0.04 1.99 1.99 1zjwA1 GLU 395 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.25 1zjwA1 GLU 395 HG3 -0.09 -0.03 -0.30 -0.04 2.34 1.88 1zjwA1 ALA 396 H -0.16 -0.02 0.07 -0.55 8.40 7.74 1zjwA1 ALA 396 HA -0.16 -0.08 0.37 -0.75 4.34 3.72 1zjwA1 ALA 396 HB3 -0.48 0.06 -0.09 -0.04 1.41 0.85 1zjwA1 ASN 397 H -0.03 -0.02 0.10 -0.55 8.53 8.03 1zjwA1 ASN 397 HA -0.01 0.15 0.37 -0.75 4.76 4.52 1zjwA1 ASN 397 HB2 0.02 -0.28 0.28 -0.04 2.88 2.86 1zjwA1 ASN 397 HB3 0.00 0.06 0.14 -0.04 2.79 2.95 1zjwA1 ASN 397 HD21 0.06 0.10 0.05 -0.04 7.03 7.20 1zjwA1 ASN 397 HD22 0.04 -0.21 0.13 -0.04 7.74 7.67 1zjwA1 LYS 398 H 0.03 0.02 0.16 -0.55 8.42 8.07 1zjwA1 LYS 398 HA 0.04 0.31 0.65 -0.75 4.32 4.56 1zjwA1 LYS 398 HB2 0.02 -0.05 0.01 -0.04 1.87 1.82 1zjwA1 LYS 398 HB3 0.02 0.07 0.06 -0.04 1.79 1.90 1zjwA1 LYS 398 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1zjwA1 LYS 398 HG3 0.01 0.08 -0.05 -0.04 1.46 1.47 1zjwA1 LYS 398 HD2 0.01 -0.19 0.14 -0.04 1.69 1.62 1zjwA1 LYS 398 HD3 0.02 0.00 0.06 -0.04 1.68 1.72 1zjwA1 LYS 398 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 1zjwA1 LYS 398 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1zjwA1 GLN 399 H 0.05 -0.10 0.01 -0.55 8.47 7.89 1zjwA1 GLN 399 HA 0.04 0.11 0.39 -0.75 4.36 4.14 1zjwA1 GLN 399 HB2 0.06 -0.12 0.10 -0.04 2.15 2.15 1zjwA1 GLN 399 HB3 0.05 0.04 -0.05 -0.04 2.02 2.01 1zjwA1 GLN 399 HG2 0.03 -0.07 0.05 -0.04 2.40 2.38 1zjwA1 GLN 399 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1zjwA1 GLN 399 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1zjwA1 GLN 399 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 1zjwA1 TYR 400 H 0.17 -0.10 -0.28 -0.55 8.29 7.53 1zjwA1 TYR 400 HA 0.01 -0.08 0.28 -0.75 4.56 4.02 1zjwA1 TYR 400 HB2 -0.01 -0.19 -0.03 -0.04 3.06 2.79 1zjwA1 TYR 400 HB3 -0.01 0.26 -0.10 -0.04 2.98 3.08 1zjwA1 TYR 400 HD2 -0.01 0.08 -0.20 -0.04 7.15 6.97 1zjwA1 TYR 400 HE2 -0.02 0.12 -0.38 -0.04 6.85 6.53 1zjwA1 LYS 401 H -0.21 -0.01 0.20 -0.55 8.42 7.84 1zjwA1 LYS 401 HA -0.02 0.27 0.74 -0.75 4.32 4.55 1zjwA1 LYS 401 HB2 -0.04 0.04 0.24 -0.04 1.87 2.07 1zjwA1 LYS 401 HB3 -0.03 0.06 0.16 -0.04 1.79 1.93 1zjwA1 LYS 401 HG2 -0.10 -0.05 0.12 -0.04 1.46 1.39 1zjwA1 LYS 401 HG3 -0.13 -0.01 -0.04 -0.04 1.46 1.24 1zjwA1 LYS 401 HD2 -0.02 0.01 0.07 -0.04 1.69 1.71 1zjwA1 LYS 401 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 1zjwA1 LYS 401 HE2 -0.02 0.06 0.12 -0.04 2.99 3.11 1zjwA1 LYS 401 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.98 1zjwA1 ARG 402 H -0.75 -0.08 -0.34 -0.55 8.46 6.74 1zjwA1 ARG 402 HA -0.08 0.20 0.68 -0.75 4.34 4.39 1zjwA1 ARG 402 HB2 -0.91 -0.04 -0.05 -0.04 1.90 0.86 1zjwA1 ARG 402 HB3 -0.06 0.14 0.20 -0.04 1.80 2.04 1zjwA1 ARG 402 HG2 -0.11 0.08 -0.04 -0.04 1.67 1.56 1zjwA1 ARG 402 HG3 -0.31 -0.15 -0.14 -0.04 1.67 1.03 1zjwA1 ARG 402 HD2 -0.08 -0.02 0.07 -0.04 3.22 3.14 1zjwA1 ARG 402 HD3 -0.09 -0.02 0.01 -0.04 3.22 3.08 1zjwA1 LEU 403 H 0.11 0.20 0.09 -0.55 8.37 8.23 1zjwA1 LEU 403 HA 0.15 0.06 0.22 -0.75 4.35 4.02 1zjwA1 LEU 403 HB2 0.15 -0.02 -0.00 -0.04 1.64 1.73 1zjwA1 LEU 403 HB3 0.32 0.05 0.11 -0.04 1.64 2.08 1zjwA1 LEU 403 HG 0.47 -0.06 -0.35 -0.04 1.64 1.66 1zjwA1 LEU 403 HD13 0.13 -0.03 -0.10 -0.04 0.93 0.90 1zjwA1 LEU 403 HD23 0.11 -0.02 -0.20 -0.04 0.89 0.74 1zjwA1 VAL 404 H 0.12 0.20 0.08 -0.55 8.24 8.09 1zjwA1 VAL 404 HA -0.18 0.42 1.02 -0.75 4.13 4.64 1zjwA1 VAL 404 HB 0.05 -0.07 0.03 -0.04 2.12 2.10 1zjwA1 VAL 404 HG13 -0.06 -0.00 -0.33 -0.04 0.97 0.53 1zjwA1 VAL 404 HG23 0.07 0.05 -0.27 -0.04 0.95 0.75 1zjwA1 LEU 405 H -0.22 0.39 0.20 -0.55 8.37 8.18 1zjwA1 LEU 405 HA 0.24 -0.11 0.24 -0.75 4.35 3.97 1zjwA1 LEU 405 HB2 0.14 -0.13 0.10 -0.04 1.64 1.71 1zjwA1 LEU 405 HB3 -0.01 0.27 0.34 -0.04 1.64 2.20 1zjwA1 LEU 405 HG 0.07 0.09 -0.11 -0.04 1.64 1.65 1zjwA1 LEU 405 HD13 0.18 0.02 -0.32 -0.04 0.93 0.77 1zjwA1 LEU 405 HD23 0.10 -0.02 0.02 -0.04 0.89 0.95 1zjwA1 GLY 406 H 0.11 0.34 0.37 -0.55 8.43 8.70 1zjwA1 GLY 406 HA2 0.05 -0.04 0.45 -0.51 4.01 3.96 1zjwA1 GLY 406 HA3 0.04 0.13 0.93 -0.51 4.01 4.60 1zjwA1 LYS 407 H 0.07 1.07 0.33 -0.55 8.42 9.33 1zjwA1 LYS 407 HA 0.04 0.11 0.90 -0.75 4.32 4.62 1zjwA1 LYS 407 HB2 0.04 -0.00 -0.03 -0.04 1.87 1.83 1zjwA1 LYS 407 HB3 0.07 -0.06 0.13 -0.04 1.79 1.88 1zjwA1 LYS 407 HG2 0.06 0.09 0.04 -0.04 1.46 1.61 1zjwA1 LYS 407 HG3 0.06 0.12 0.16 -0.04 1.46 1.76 1zjwA1 LYS 407 HD2 0.04 -0.07 0.19 -0.04 1.69 1.81 1zjwA1 LYS 407 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 1zjwA1 LYS 407 HE2 0.03 0.06 0.05 -0.04 2.99 3.10 1zjwA1 LYS 407 HE3 0.03 0.08 0.10 -0.04 2.99 3.17 1zjwA1 GLU 408 H 0.05 0.19 0.22 -0.55 8.60 8.51 1zjwA1 GLU 408 HA 0.07 0.15 1.23 -0.75 4.29 4.99 1zjwA1 GLU 408 HB2 0.04 -0.03 -0.06 -0.04 2.09 2.01 1zjwA1 GLU 408 HB3 0.05 -0.04 -0.18 -0.04 1.99 1.77 1zjwA1 GLU 408 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 1zjwA1 GLU 408 HG3 0.04 -0.03 -0.10 -0.04 2.34 2.21 1zjwA1 VAL 409 H 0.06 0.46 0.35 -0.55 8.24 8.56 1zjwA1 VAL 409 HA 0.04 0.32 0.75 -0.75 4.13 4.49 1zjwA1 VAL 409 HB 0.05 0.05 -0.14 -0.04 2.12 2.04 1zjwA1 VAL 409 HG13 0.06 -0.01 -0.53 -0.04 0.97 0.45 1zjwA1 VAL 409 HG23 0.07 -0.05 -0.17 -0.04 0.95 0.76 1zjwA1 ARG 410 H 0.04 0.67 0.30 -0.55 8.46 8.92 1zjwA1 ARG 410 HA 0.05 0.05 0.60 -0.75 4.34 4.28 1zjwA1 ARG 410 HB2 0.04 0.03 0.22 -0.04 1.90 2.15 1zjwA1 ARG 410 HB3 0.05 -0.04 0.22 -0.04 1.80 1.98 1zjwA1 ARG 410 HG2 0.03 -0.06 0.23 -0.04 1.67 1.83 1zjwA1 ARG 410 HG3 0.05 0.03 -0.28 -0.04 1.67 1.43 1zjwA1 ARG 410 HD2 0.03 0.03 -0.47 -0.04 3.22 2.77 1zjwA1 ARG 410 HD3 0.03 -0.09 -0.72 -0.04 3.22 2.40 1zjwA1 LEU 411 H 0.04 0.73 0.21 -0.55 8.37 8.80 1zjwA1 LEU 411 HA 0.14 0.11 0.64 -0.75 4.35 4.49 1zjwA1 LEU 411 HB2 -0.09 0.02 0.15 -0.04 1.64 1.68 1zjwA1 LEU 411 HB3 -0.50 -0.01 -0.06 -0.04 1.64 1.03 1zjwA1 LEU 411 HG -0.05 0.05 -0.07 -0.04 1.64 1.53 1zjwA1 LEU 411 HD13 -0.37 -0.04 -0.13 -0.04 0.93 0.35 1zjwA1 LEU 411 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.61 1zjwA1 ARG 412 H 0.36 0.66 0.26 -0.55 8.46 9.19 1zjwA1 ARG 412 HA 0.16 -0.04 0.28 -0.75 4.34 3.98 1zjwA1 ARG 412 HB2 0.22 0.12 -0.05 -0.04 1.90 2.15 1zjwA1 ARG 412 HB3 0.15 -0.03 0.03 -0.04 1.80 1.91 1zjwA1 ARG 412 HG2 0.09 -0.01 -0.06 -0.04 1.67 1.66 1zjwA1 ARG 412 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.57 1zjwA1 ARG 412 HD2 0.05 0.02 -0.20 -0.04 3.22 3.04 1zjwA1 ARG 412 HD3 0.09 -0.06 -0.03 -0.04 3.22 3.18 1zjwA1 ASN 413 H 0.10 0.09 0.15 -0.55 8.53 8.33 1zjwA1 ASN 413 HA 0.04 -0.01 0.38 -0.75 4.76 4.42 1zjwA1 ASN 413 HB2 0.13 0.11 -0.21 -0.04 2.88 2.87 1zjwA1 ASN 413 HB3 0.07 0.13 0.22 -0.04 2.79 3.17 1zjwA1 ASN 413 HD21 0.04 -0.01 0.06 -0.04 7.03 7.08 1zjwA1 ASN 413 HD22 0.05 0.00 0.16 -0.04 7.74 7.90 1zjwA1 ALA 414 H 0.10 0.58 -0.43 -0.55 8.40 8.10 1zjwA1 ALA 414 HA -0.30 0.12 0.87 -0.75 4.34 4.28 1zjwA1 ALA 414 HB3 -0.08 -0.04 -0.05 -0.04 1.41 1.20 1zjwA1 TYR 415 H -0.22 0.03 0.10 -0.55 8.29 7.65 1zjwA1 TYR 415 HA -0.05 0.38 0.75 -0.75 4.56 4.89 1zjwA1 TYR 415 HB2 -0.06 -0.05 -0.03 -0.04 3.06 2.88 1zjwA1 TYR 415 HB3 0.06 0.00 0.12 -0.04 2.98 3.12 1zjwA1 TYR 415 HD2 -0.71 -0.07 -0.06 -0.04 7.15 6.27 1zjwA1 TYR 415 HE2 -0.44 0.01 -0.03 -0.04 6.85 6.36 1zjwA1 VAL 416 H 0.15 0.10 0.22 -0.55 8.24 8.16 1zjwA1 VAL 416 HA 0.06 0.19 0.69 -0.75 4.13 4.32 1zjwA1 VAL 416 HB 0.05 -0.11 0.08 -0.04 2.12 2.10 1zjwA1 VAL 416 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 1zjwA1 VAL 416 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 1zjwA1 ILE 417 H 0.06 0.64 0.34 -0.55 8.25 8.74 1zjwA1 ILE 417 HA 0.08 0.30 1.09 -0.75 4.18 4.89 1zjwA1 ILE 417 HB 0.03 -0.04 -0.09 -0.04 1.89 1.76 1zjwA1 ILE 417 HG12 0.03 0.12 -0.02 -0.04 1.49 1.57 1zjwA1 ILE 417 HG13 0.04 -0.06 -0.20 -0.04 1.21 0.95 1zjwA1 ILE 417 HG23 0.06 -0.00 -0.37 -0.04 0.93 0.57 1zjwA1 ILE 417 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 1zjwA1 LYS 418 H 0.06 0.46 0.28 -0.55 8.42 8.67 1zjwA1 LYS 418 HA 0.06 0.28 0.98 -0.75 4.32 4.89 1zjwA1 LYS 418 HB2 0.04 -0.02 -0.16 -0.04 1.87 1.70 1zjwA1 LYS 418 HB3 0.04 -0.10 0.06 -0.04 1.79 1.75 1zjwA1 LYS 418 HG2 0.06 0.16 -0.46 -0.04 1.46 1.18 1zjwA1 LYS 418 HG3 0.05 0.07 -0.33 -0.04 1.46 1.21 1zjwA1 LYS 418 HD2 0.03 -0.10 -0.13 -0.04 1.69 1.45 1zjwA1 LYS 418 HD3 0.03 0.07 -0.10 -0.04 1.68 1.65 1zjwA1 LYS 418 HE2 0.03 0.06 -0.09 -0.04 2.99 2.94 1zjwA1 LYS 418 HE3 0.02 -0.06 -0.12 -0.04 2.99 2.79 1zjwA1 ALA 419 H 0.11 0.48 0.19 -0.55 8.40 8.63 1zjwA1 ALA 419 HA 0.06 0.09 0.54 -0.75 4.34 4.28 1zjwA1 ALA 419 HB3 0.25 -0.00 -0.11 -0.04 1.41 1.51 1zjwA1 GLU 420 H 0.09 0.40 0.39 -0.55 8.60 8.92 1zjwA1 GLU 420 HA 0.08 0.16 0.81 -0.75 4.29 4.58 1zjwA1 GLU 420 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.07 1zjwA1 GLU 420 HB3 0.04 -0.02 0.04 -0.04 1.99 2.00 1zjwA1 GLU 420 HG2 0.05 0.07 -0.07 -0.04 2.34 2.34 1zjwA1 GLU 420 HG3 0.06 0.01 -0.90 -0.04 2.34 1.47 1zjwA1 ARG 421 H 0.11 0.28 0.26 -0.55 8.46 8.56 1zjwA1 ARG 421 HA 0.05 0.13 0.81 -0.75 4.34 4.58 1zjwA1 ARG 421 HB2 -0.02 0.04 -0.17 -0.04 1.90 1.71 1zjwA1 ARG 421 HB3 -0.04 -0.07 0.16 -0.04 1.80 1.81 1zjwA1 ARG 421 HG2 -0.04 0.08 0.10 -0.04 1.67 1.77 1zjwA1 ARG 421 HG3 -0.09 -0.02 0.05 -0.04 1.67 1.56 1zjwA1 ARG 421 HD2 -0.36 0.03 -0.15 -0.04 3.22 2.70 1zjwA1 ARG 421 HD3 -0.26 -0.01 -0.01 -0.04 3.22 2.90 1zjwA1 VAL 422 H 0.10 0.14 0.14 -0.55 8.24 8.07 1zjwA1 VAL 422 HA 0.09 0.13 0.87 -0.75 4.13 4.46 1zjwA1 VAL 422 HB 0.23 -0.01 0.04 -0.04 2.12 2.34 1zjwA1 VAL 422 HG13 0.12 0.00 -0.16 -0.04 0.97 0.89 1zjwA1 VAL 422 HG23 0.07 -0.06 0.02 -0.04 0.95 0.94 1zjwA1 GLU 423 H 0.08 0.16 0.19 -0.55 8.60 8.49 1zjwA1 GLU 423 HA 0.06 0.10 0.70 -0.75 4.29 4.40 1zjwA1 GLU 423 HB2 0.20 0.11 -0.16 -0.04 2.09 2.20 1zjwA1 GLU 423 HB3 0.21 -0.04 0.14 -0.04 1.99 2.26 1zjwA1 GLU 423 HG2 0.08 0.05 -0.15 -0.04 2.34 2.29 1zjwA1 GLU 423 HG3 0.05 0.00 0.09 -0.04 2.34 2.44 1zjwA1 LYS 424 H 0.04 0.18 0.10 -0.55 8.42 8.20 1zjwA1 LYS 424 HA 0.05 0.22 0.72 -0.75 4.32 4.57 1zjwA1 LYS 424 HB2 0.03 0.05 -0.07 -0.04 1.87 1.85 1zjwA1 LYS 424 HB3 0.04 -0.18 -0.41 -0.04 1.79 1.20 1zjwA1 LYS 424 HG2 0.07 -0.04 -0.41 -0.04 1.46 1.04 1zjwA1 LYS 424 HG3 0.06 -0.10 -0.28 -0.04 1.46 1.09 1zjwA1 LYS 424 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 1zjwA1 LYS 424 HD3 0.04 0.46 -0.02 -0.04 1.68 2.12 1zjwA1 LYS 424 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 1zjwA1 LYS 424 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.93 1zjwA1 ASP 425 H 0.03 0.08 -0.01 -0.55 8.40 7.96 1zjwA1 ASP 425 HA 0.03 0.26 0.86 -0.75 4.63 5.02 1zjwA1 ASP 425 HB2 0.03 -0.07 0.19 -0.04 2.71 2.81 1zjwA1 ASP 425 HB3 0.03 0.13 -0.05 -0.04 2.70 2.77 1zjwA1 ALA 426 H 0.02 0.17 0.14 -0.55 8.40 8.18 1zjwA1 ALA 426 HA 0.01 0.12 0.39 -0.75 4.34 4.11 1zjwA1 ALA 426 HB3 0.01 0.00 0.16 -0.04 1.41 1.55 1zjwA1 GLU 427 H 0.02 0.11 0.01 -0.55 8.60 8.19 1zjwA1 GLU 427 HA 0.01 0.13 0.37 -0.75 4.29 4.05 1zjwA1 GLU 427 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 1zjwA1 GLU 427 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1zjwA1 GLU 427 HG2 0.02 0.03 0.14 -0.04 2.34 2.48 1zjwA1 GLU 427 HG3 0.01 0.02 0.09 -0.04 2.34 2.43 1zjwA1 GLY 428 H 0.02 0.42 -1.23 -0.55 8.43 7.10 1zjwA1 GLY 428 HA2 0.03 0.07 0.23 -0.51 4.01 3.83 1zjwA1 GLY 428 HA3 0.02 0.09 0.45 -0.51 4.01 4.06 1zjwA1 ASN 429 H 0.03 -0.05 -0.31 -0.55 8.53 7.65 1zjwA1 ASN 429 HA 0.04 0.16 0.67 -0.75 4.76 4.88 1zjwA1 ASN 429 HB2 0.03 -0.13 0.02 -0.04 2.88 2.76 1zjwA1 ASN 429 HB3 0.04 0.16 -0.04 -0.04 2.79 2.91 1zjwA1 ASN 429 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1zjwA1 ASN 429 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1zjwA1 ILE 430 H 0.07 0.14 0.14 -0.55 8.25 8.05 1zjwA1 ILE 430 HA 0.06 0.15 0.43 -0.75 4.18 4.07 1zjwA1 ILE 430 HB 0.09 0.01 0.08 -0.04 1.89 2.03 1zjwA1 ILE 430 HG12 0.12 -0.03 -0.05 -0.04 1.49 1.50 1zjwA1 ILE 430 HG13 0.11 0.01 0.09 -0.04 1.21 1.38 1zjwA1 ILE 430 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1zjwA1 ILE 430 HD13 0.31 0.00 -0.04 -0.04 0.88 1.11 1zjwA1 THR 431 H 0.04 0.66 0.43 -0.55 8.28 8.87 1zjwA1 THR 431 HA 0.05 0.21 1.01 -0.75 4.39 4.91 1zjwA1 THR 431 HB 0.04 -0.03 0.07 -0.04 4.32 4.35 1zjwA1 THR 431 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 1zjwA1 THR 432 H -0.00 0.13 0.19 -0.55 8.28 8.05 1zjwA1 THR 432 HA -0.19 0.31 0.56 -0.75 4.39 4.32 1zjwA1 THR 432 HB -0.18 0.15 -0.02 -0.04 4.32 4.24 1zjwA1 THR 432 HG23 0.13 -0.03 -0.16 -0.04 1.22 1.12 1zjwA1 ILE 433 H -0.31 0.79 0.34 -0.55 8.25 8.52 1zjwA1 ILE 433 HA -0.18 0.07 0.88 -0.75 4.18 4.19 1zjwA1 ILE 433 HB -0.36 0.00 0.11 -0.04 1.89 1.60 1zjwA1 ILE 433 HG12 -0.83 -0.05 -0.10 -0.04 1.49 0.47 1zjwA1 ILE 433 HG13 -0.33 -0.02 -0.11 -0.04 1.21 0.72 1zjwA1 ILE 433 HG23 -0.54 -0.00 -0.22 -0.04 0.93 0.13 1zjwA1 ILE 433 HD13 -0.64 0.02 -0.16 -0.04 0.88 0.06 1zjwA1 PHE 434 H 0.20 0.63 0.38 -0.55 8.34 9.00 1zjwA1 PHE 434 HA -0.10 0.19 0.98 -0.75 4.62 4.94 1zjwA1 PHE 434 HB2 -0.05 0.07 0.33 -0.04 3.15 3.46 1zjwA1 PHE 434 HB3 -0.05 -0.03 0.11 -0.04 3.06 3.06 1zjwA1 PHE 434 HD2 -0.06 0.13 0.06 -0.04 7.28 7.37 1zjwA1 PHE 434 HE2 -0.06 -0.00 -0.07 -0.04 7.38 7.21 1zjwA1 PHE 434 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.13 1zjwA1 CYS 435 H -0.02 0.71 0.46 -0.55 8.50 9.10 1zjwA1 CYS 435 HA 0.05 0.22 0.96 -0.75 4.58 5.05 1zjwA1 CYS 435 HB2 -0.03 -0.03 -0.20 -0.04 2.97 2.67 1zjwA1 CYS 435 HB3 0.02 0.04 -0.22 -0.04 2.97 2.77 1zjwA1 THR 436 H 0.05 0.43 0.33 -0.55 8.28 8.55 1zjwA1 THR 436 HA 0.11 -0.03 0.89 -0.75 4.39 4.61 1zjwA1 THR 436 HB 0.05 0.07 0.06 -0.04 4.32 4.46 1zjwA1 THR 436 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1zjwA1 TYR 437 H 0.35 0.13 0.12 -0.55 8.29 8.35 1zjwA1 TYR 437 HA -0.01 0.38 1.11 -0.75 4.56 5.28 1zjwA1 TYR 437 HB2 -0.05 0.10 -0.00 -0.04 3.06 3.06 1zjwA1 TYR 437 HB3 -0.01 -0.09 -0.19 -0.04 2.98 2.66 1zjwA1 TYR 437 HD2 -0.41 -0.08 -0.12 -0.04 7.15 6.49 1zjwA1 TYR 437 HE2 -0.44 0.15 -0.31 -0.04 6.85 6.21 1zjwA1 ASP 438 H -0.03 0.38 0.17 -0.55 8.40 8.37 1zjwA1 ASP 438 HA -0.26 0.10 0.70 -0.75 4.63 4.42 1zjwA1 ASP 438 HB2 -0.05 0.05 -0.01 -0.04 2.71 2.65 1zjwA1 ASP 438 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.63 1zjwA1 ALA 439 H -0.33 0.16 0.11 -0.55 8.40 7.79 1zjwA1 ALA 439 HA -0.49 0.06 0.31 -0.75 4.34 3.46 1zjwA1 ALA 439 HB3 -0.16 -0.00 0.09 -0.04 1.41 1.30 1zjwA1 ASP 440 H -0.07 0.10 -0.18 -0.55 8.40 7.71 1zjwA1 ASP 440 HA 0.12 0.20 0.95 -0.75 4.63 5.15 1zjwA1 ASP 440 HB2 0.01 0.01 -0.04 -0.04 2.71 2.64 1zjwA1 ASP 440 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 1zjwA1 THR 441 H 0.21 0.25 -0.13 -0.55 8.28 8.07 1zjwA1 THR 441 HA 0.03 0.17 0.69 -0.75 4.39 4.52 1zjwA1 THR 441 HB 0.08 -0.02 0.30 -0.04 4.32 4.63 1zjwA1 THR 441 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 1zjwA1 LEU 442 H -0.00 0.30 -0.12 -0.55 8.37 8.00 1zjwA1 LEU 442 HA -0.05 0.17 0.27 -0.75 4.35 3.99 1zjwA1 LEU 442 HB2 -0.16 0.06 0.02 -0.04 1.64 1.51 1zjwA1 LEU 442 HB3 -0.28 0.34 -0.25 -0.04 1.64 1.41 1zjwA1 LEU 442 HG -0.11 -0.01 -0.01 -0.04 1.64 1.47 1zjwA1 LEU 442 HD13 -0.54 0.01 -0.07 -0.04 0.93 0.29 1zjwA1 LEU 442 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1zjwA1 GLY 454 HA2 0.01 -0.13 0.22 -0.51 4.01 3.60 1zjwA1 GLY 454 HA3 -0.01 0.00 0.30 -0.51 4.01 3.78 1zjwA1 VAL 455 H 0.01 0.17 0.18 -0.55 8.24 8.05 1zjwA1 VAL 455 HA 0.05 0.28 0.96 -0.75 4.13 4.67 1zjwA1 VAL 455 HB 0.05 -0.07 0.00 -0.04 2.12 2.06 1zjwA1 VAL 455 HG13 0.09 0.02 -0.08 -0.04 0.97 0.97 1zjwA1 VAL 455 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 1zjwA1 ILE 456 H 0.11 0.53 0.33 -0.55 8.25 8.66 1zjwA1 ILE 456 HA 0.09 0.12 0.75 -0.75 4.18 4.38 1zjwA1 ILE 456 HB -0.07 0.01 0.12 -0.04 1.89 1.91 1zjwA1 ILE 456 HG12 0.07 0.03 -0.14 -0.04 1.49 1.40 1zjwA1 ILE 456 HG13 0.11 -0.03 -0.12 -0.04 1.21 1.13 1zjwA1 ILE 456 HG23 0.01 0.00 -0.17 -0.04 0.93 0.74 1zjwA1 ILE 456 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1zjwA1 HIS 457 H 0.02 0.13 0.16 -0.55 8.41 8.18 1zjwA1 HIS 457 HA 0.05 0.08 0.63 -0.75 4.63 4.63 1zjwA1 HIS 457 HB2 -0.17 -0.03 0.12 -0.04 3.26 3.14 1zjwA1 HIS 457 HB3 -0.06 0.02 0.08 -0.04 3.20 3.19 1zjwA1 HIS 457 HD2 -0.11 -0.00 -0.23 -0.04 6.97 6.58 1zjwA1 HIS 457 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 1zjwA1 TRP 458 H -0.48 0.29 0.22 -0.55 7.97 7.45 1zjwA1 TRP 458 HA -0.03 0.18 0.61 -0.75 4.62 4.63 1zjwA1 TRP 458 HB2 -0.06 -0.02 0.01 -0.04 3.23 3.13 1zjwA1 TRP 458 HB3 -0.04 0.08 -0.24 -0.04 3.23 2.99 1zjwA1 TRP 458 HD1 0.03 0.06 -0.06 -0.04 7.22 7.21 1zjwA1 TRP 458 HE1 0.07 0.51 -0.17 -0.04 10.20 10.56 1zjwA1 TRP 458 HE3 -0.13 -0.07 -0.46 -0.04 7.59 6.89 1zjwA1 TRP 458 HZ2 0.15 0.11 -0.17 -0.04 7.44 7.48 1zjwA1 TRP 458 HZ3 -0.18 -0.03 0.06 -0.04 7.13 6.94 1zjwA1 TRP 458 HH2 0.13 0.07 -0.26 -0.04 7.19 7.08 1zjwA1 VAL 459 H 0.33 0.49 0.21 -0.55 8.24 8.72 1zjwA1 VAL 459 HA -0.32 0.16 0.69 -0.75 4.13 3.91 1zjwA1 VAL 459 HB 0.15 -0.05 -0.17 -0.04 2.12 2.02 1zjwA1 VAL 459 HG13 0.08 0.01 -0.50 -0.04 0.97 0.53 1zjwA1 VAL 459 HG23 -0.20 0.01 -0.44 -0.04 0.95 0.27 1zjwA1 SER 460 H 0.16 0.28 0.08 -0.55 8.46 8.43 1zjwA1 SER 460 HA 0.03 0.03 0.53 -0.75 4.49 4.32 1zjwA1 SER 460 HB2 0.17 0.07 0.01 -0.04 3.95 4.16 1zjwA1 SER 460 HB3 0.12 0.08 0.09 -0.04 3.93 4.18 1zjwA1 ALA 461 H -0.27 0.49 0.45 -0.55 8.40 8.52 1zjwA1 ALA 461 HA 0.01 0.07 0.25 -0.75 4.34 3.92 1zjwA1 ALA 461 HB3 -0.79 0.01 -0.09 -0.04 1.41 0.50 1zjwA1 ALA 462 H -0.07 0.08 -0.15 -0.55 8.40 7.71 1zjwA1 ALA 462 HA -0.12 0.12 0.45 -0.75 4.34 4.03 1zjwA1 ALA 462 HB3 -0.22 -0.00 0.06 -0.04 1.41 1.20 1zjwA1 HIS 463 H 0.21 0.14 -0.37 -0.55 8.41 7.84 1zjwA1 HIS 463 HA 0.01 0.22 0.85 -0.75 4.63 4.97 1zjwA1 HIS 463 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 1zjwA1 HIS 463 HB3 0.01 -0.01 0.18 -0.04 3.20 3.34 1zjwA1 HIS 463 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 1zjwA1 HIS 463 HE1 -0.01 0.06 -0.04 -0.04 7.75 7.71 1zjwA1 ALA 464 H 0.09 0.17 -0.37 -0.55 8.40 7.73 1zjwA1 ALA 464 HA 0.09 0.06 0.38 -0.75 4.34 4.13 1zjwA1 ALA 464 HB3 0.16 -0.01 -0.12 -0.04 1.41 1.40 1zjwA1 LEU 465 H 0.07 0.62 0.23 -0.55 8.37 8.74 1zjwA1 LEU 465 HA 0.08 0.21 0.80 -0.75 4.35 4.68 1zjwA1 LEU 465 HB2 0.03 -0.00 -0.05 -0.04 1.64 1.57 1zjwA1 LEU 465 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.50 1zjwA1 LEU 465 HG 0.03 0.01 -0.42 -0.04 1.64 1.22 1zjwA1 LEU 465 HD13 0.05 0.03 0.04 -0.04 0.93 1.01 1zjwA1 LEU 465 HD23 0.05 -0.02 -0.22 -0.04 0.89 0.66 1zjwA1 PRO 466 HA -0.23 0.12 0.56 -0.51 4.44 4.38 1zjwA1 PRO 466 HB2 -0.01 0.03 0.12 -0.04 2.28 2.38 1zjwA1 PRO 466 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1zjwA1 PRO 466 HG2 0.09 -0.01 0.07 -0.04 2.03 2.14 1zjwA1 PRO 466 HG3 0.25 0.01 -0.01 -0.04 2.03 2.25 1zjwA1 PRO 466 HD2 0.06 0.12 0.24 -0.04 3.68 4.06 1zjwA1 PRO 466 HD3 0.12 0.36 0.23 -0.04 3.65 4.31 1zjwA1 VAL 467 H -0.31 0.59 0.28 -0.55 8.24 8.25 1zjwA1 VAL 467 HA 0.01 0.31 0.94 -0.75 4.13 4.63 1zjwA1 VAL 467 HB -0.18 -0.13 -0.24 -0.04 2.12 1.52 1zjwA1 VAL 467 HG13 0.10 -0.02 -0.44 -0.04 0.97 0.56 1zjwA1 VAL 467 HG23 -0.04 0.07 -0.34 -0.04 0.95 0.59 1zjwA1 GLU 468 H 0.07 0.68 0.24 -0.55 8.60 9.04 1zjwA1 GLU 468 HA -0.06 0.15 0.95 -0.75 4.29 4.58 1zjwA1 GLU 468 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 1zjwA1 GLU 468 HB3 0.04 0.01 0.15 -0.04 1.99 2.15 1zjwA1 GLU 468 HG2 0.01 -0.05 -0.33 -0.04 2.34 1.93 1zjwA1 GLU 468 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 1zjwA1 ILE 469 H -0.03 1.07 0.42 -0.55 8.25 9.16 1zjwA1 ILE 469 HA 0.18 0.21 1.06 -0.75 4.18 4.88 1zjwA1 ILE 469 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 1zjwA1 ILE 469 HG12 0.08 0.05 -0.27 -0.04 1.49 1.31 1zjwA1 ILE 469 HG13 -0.04 -0.01 -0.48 -0.04 1.21 0.63 1zjwA1 ILE 469 HG23 0.25 -0.02 -0.29 -0.04 0.93 0.83 1zjwA1 ILE 469 HD13 -0.15 -0.02 -0.28 -0.04 0.88 0.39 1zjwA1 ARG 470 H 0.13 0.79 0.31 -0.55 8.46 9.14 1zjwA1 ARG 470 HA -0.15 0.16 0.99 -0.75 4.34 4.60 1zjwA1 ARG 470 HB2 -0.02 0.01 0.23 -0.04 1.90 2.08 1zjwA1 ARG 470 HB3 -0.52 -0.02 -0.03 -0.04 1.80 1.20 1zjwA1 ARG 470 HG2 -0.04 -0.02 -0.22 -0.04 1.67 1.35 1zjwA1 ARG 470 HG3 0.07 0.07 -0.15 -0.04 1.67 1.62 1zjwA1 ARG 470 HD2 0.20 0.01 -0.07 -0.04 3.22 3.32 1zjwA1 ARG 470 HD3 0.05 -0.03 -0.08 -0.04 3.22 3.13 1zjwA1 LEU 471 H -0.15 0.66 0.30 -0.55 8.37 8.63 1zjwA1 LEU 471 HA -0.08 0.03 0.75 -0.75 4.35 4.30 1zjwA1 LEU 471 HB2 -0.06 0.00 0.18 -0.04 1.64 1.72 1zjwA1 LEU 471 HB3 -0.02 0.03 0.04 -0.04 1.64 1.64 1zjwA1 LEU 471 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 1zjwA1 LEU 471 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1zjwA1 LEU 471 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 1zjwA1 TYR 472 H 0.02 0.18 0.26 -0.55 8.29 8.20 1zjwA1 TYR 472 HA -0.02 0.34 0.99 -0.75 4.56 5.12 1zjwA1 TYR 472 HB2 -0.03 0.11 0.12 -0.04 3.06 3.22 1zjwA1 TYR 472 HB3 -0.01 0.02 0.10 -0.04 2.98 3.05 1zjwA1 TYR 472 HD2 -0.02 0.15 0.05 -0.04 7.15 7.29 1zjwA1 TYR 472 HE2 0.01 -0.06 0.00 -0.04 6.85 6.77 1zjwA1 ASP 473 H 0.12 0.64 0.38 -0.55 8.40 8.99 1zjwA1 ASP 473 HA 0.02 0.03 0.56 -0.75 4.63 4.49 1zjwA1 ASP 473 HB2 -0.00 0.07 -0.26 -0.04 2.71 2.48 1zjwA1 ASP 473 HB3 -0.01 0.13 -0.11 -0.04 2.70 2.67 1zjwA1 ARG 474 H -0.05 0.06 0.12 -0.55 8.46 8.04 1zjwA1 ARG 474 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1zjwA1 ARG 474 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 1zjwA1 ARG 474 HB3 -0.15 -0.07 0.16 -0.04 1.80 1.70 1zjwA1 ARG 474 HG2 -0.13 -0.08 0.10 -0.04 1.67 1.52 1zjwA1 ARG 474 HG3 -0.08 0.12 -0.05 -0.04 1.67 1.61 1zjwA1 ARG 474 HD2 -0.37 -0.02 0.01 -0.04 3.22 2.79 1zjwA1 ARG 474 HD3 -0.94 0.06 0.00 -0.04 3.22 2.31 1zjwA1 LEU 475 H 0.04 0.15 0.32 -0.55 8.37 8.34 1zjwA1 LEU 475 HA -0.14 0.09 0.51 -0.75 4.35 4.06 1zjwA1 LEU 475 HB2 -0.01 0.11 0.29 -0.04 1.64 1.99 1zjwA1 LEU 475 HB3 -0.32 -0.07 0.09 -0.04 1.64 1.30 1zjwA1 LEU 475 HG -0.11 0.03 0.03 -0.04 1.64 1.55 1zjwA1 LEU 475 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.73 1zjwA1 LEU 475 HD23 -0.40 0.00 0.08 -0.04 0.89 0.53 1zjwA1 PHE 476 H 0.25 0.26 0.03 -0.55 8.34 8.33 1zjwA1 PHE 476 HA 0.05 0.17 1.06 -0.75 4.62 5.14 1zjwA1 PHE 476 HB2 0.14 0.03 -0.04 -0.04 3.15 3.24 1zjwA1 PHE 476 HB3 0.09 -0.06 0.05 -0.04 3.06 3.10 1zjwA1 PHE 476 HD2 0.07 0.17 -0.26 -0.04 7.28 7.22 1zjwA1 PHE 476 HE2 0.04 0.01 -0.14 -0.04 7.38 7.25 1zjwA1 PHE 476 HZ 0.31 -0.04 -0.15 -0.04 7.32 7.40 1zjwA1 SER 477 H 0.22 0.62 0.17 -0.55 8.46 8.92 1zjwA1 SER 477 HA 0.14 0.15 0.62 -0.75 4.49 4.64 1zjwA1 SER 477 HB2 0.08 -0.04 0.12 -0.04 3.95 4.07 1zjwA1 SER 477 HB3 0.06 0.00 0.01 -0.04 3.93 3.96 1zjwA1 VAL 478 H 0.28 0.10 -0.22 -0.55 8.24 7.84 1zjwA1 VAL 478 HA 0.16 0.29 0.92 -0.75 4.13 4.74 1zjwA1 VAL 478 HB -0.00 -0.03 -0.02 -0.04 2.12 2.03 1zjwA1 VAL 478 HG13 0.07 0.03 -0.18 -0.04 0.97 0.85 1zjwA1 VAL 478 HG23 0.02 -0.03 -0.24 -0.04 0.95 0.66 1zjwA1 PRO 479 HA -1.23 -0.01 0.49 -0.51 4.44 3.18 1zjwA1 PRO 479 HB2 -0.19 0.04 0.04 -0.04 2.28 2.13 1zjwA1 PRO 479 HB3 -0.31 0.02 0.10 -0.04 2.02 1.80 1zjwA1 PRO 479 HG2 -0.08 0.08 0.08 -0.04 2.03 2.07 1zjwA1 PRO 479 HG3 -0.21 0.07 0.08 -0.04 2.03 1.92 1zjwA1 PRO 479 HD2 -0.08 0.10 0.17 -0.04 3.68 3.82 1zjwA1 PRO 479 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 1zjwA1 ASN 480 H -0.15 0.16 -0.32 -0.55 8.53 7.67 1zjwA1 ASN 480 HA -0.15 0.22 0.88 -0.75 4.76 4.95 1zjwA1 ASN 480 HB2 -0.11 0.05 -0.14 -0.04 2.88 2.64 1zjwA1 ASN 480 HB3 -0.09 0.05 0.09 -0.04 2.79 2.79 1zjwA1 ASN 480 HD21 -0.10 0.01 -0.09 -0.04 7.03 6.80 1zjwA1 ASN 480 HD22 -0.13 0.07 0.03 -0.04 7.74 7.68 1zjwA1 PRO 481 HA -0.12 0.10 0.34 -0.51 4.44 4.24 1zjwA1 PRO 481 HB2 -0.99 0.03 -0.12 -0.04 2.28 1.16 1zjwA1 PRO 481 HB3 -0.34 0.07 -0.01 -0.04 2.02 1.70 1zjwA1 PRO 481 HG2 -0.50 -0.03 -0.23 -0.04 2.03 1.22 1zjwA1 PRO 481 HG3 -0.56 0.07 -0.30 -0.04 2.03 1.20 1zjwA1 PRO 481 HD2 -0.18 0.23 0.08 -0.04 3.68 3.77 1zjwA1 PRO 481 HD3 -0.13 0.43 -0.17 -0.04 3.65 3.74 1zjwA1 GLY 482 H -0.23 0.20 -0.26 -0.55 8.43 7.59 1zjwA1 GLY 482 HA2 -0.29 0.02 0.35 -0.51 4.01 3.57 1zjwA1 GLY 482 HA3 -0.21 -0.02 0.28 -0.51 4.01 3.56 1zjwA1 ALA 483 H -0.11 0.35 -0.73 -0.55 8.40 7.36 1zjwA1 ALA 483 HA -0.07 0.19 0.80 -0.75 4.34 4.50 1zjwA1 ALA 483 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 1zjwA1 ALA 484 H -0.04 0.34 -0.30 -0.55 8.40 7.86 1zjwA1 ALA 484 HA -0.01 0.16 0.75 -0.75 4.34 4.49 1zjwA1 ALA 484 HB3 0.02 -0.02 -0.09 -0.04 1.41 1.28 1zjwA1 ASP 485 H 0.01 0.15 0.07 -0.55 8.40 8.08 1zjwA1 ASP 485 HA 0.01 0.10 0.38 -0.75 4.63 4.38 1zjwA1 ASP 485 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1zjwA1 ASP 485 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 1zjwA1 ASP 486 H 0.03 0.13 -0.20 -0.55 8.40 7.82 1zjwA1 ASP 486 HA 0.09 0.21 0.79 -0.75 4.63 4.97 1zjwA1 ASP 486 HB2 0.01 0.09 -0.07 -0.04 2.71 2.70 1zjwA1 ASP 486 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 1zjwA1 PHE 487 H 0.40 0.29 -0.09 -0.55 8.34 8.39 1zjwA1 PHE 487 HA -0.04 0.09 0.28 -0.75 4.62 4.20 1zjwA1 PHE 487 HB2 -0.28 -0.04 -0.10 -0.04 3.15 2.69 1zjwA1 PHE 487 HB3 -0.11 0.13 0.03 -0.04 3.06 3.06 1zjwA1 PHE 487 HD2 -0.08 0.00 -0.10 -0.04 7.28 7.07 1zjwA1 PHE 487 HE2 0.10 0.04 -0.07 -0.04 7.38 7.41 1zjwA1 PHE 487 HZ 0.04 0.07 0.03 -0.04 7.32 7.42 1zjwA1 LEU 488 H -0.55 0.08 -0.31 -0.55 8.37 7.04 1zjwA1 LEU 488 HA -0.47 0.10 0.36 -0.75 4.35 3.59 1zjwA1 LEU 488 HB2 -0.32 -0.02 -0.01 -0.04 1.64 1.26 1zjwA1 LEU 488 HB3 -0.45 0.10 -0.03 -0.04 1.64 1.23 1zjwA1 LEU 488 HG -1.01 -0.10 -0.02 -0.04 1.64 0.47 1zjwA1 LEU 488 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.77 1zjwA1 LEU 488 HD23 -0.50 0.01 -0.09 -0.04 0.89 0.27 1zjwA1 SER 489 H -0.11 0.23 -0.31 -0.55 8.46 7.73 1zjwA1 SER 489 HA -0.09 0.12 0.44 -0.75 4.49 4.21 1zjwA1 SER 489 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 1zjwA1 SER 489 HB3 -0.05 -0.08 0.09 -0.04 3.93 3.86 1zjwA1 VAL 490 H 0.04 0.30 -0.80 -0.55 8.24 7.23 1zjwA1 VAL 490 HA 0.06 0.25 0.90 -0.75 4.13 4.58 1zjwA1 VAL 490 HB 0.07 -0.03 -0.08 -0.04 2.12 2.04 1zjwA1 VAL 490 HG13 0.24 0.04 0.02 -0.04 0.97 1.23 1zjwA1 VAL 490 HG23 0.08 -0.02 0.01 -0.04 0.95 0.97 1zjwA1 ILE 491 H -0.03 0.34 -0.16 -0.55 8.25 7.86 1zjwA1 ILE 491 HA -0.33 0.00 0.52 -0.75 4.18 3.62 1zjwA1 ILE 491 HB -0.18 0.05 0.10 -0.04 1.89 1.81 1zjwA1 ILE 491 HG12 -0.61 -0.05 0.03 -0.04 1.49 0.81 1zjwA1 ILE 491 HG13 -0.19 -0.02 0.15 -0.04 1.21 1.10 1zjwA1 ILE 491 HG23 -0.22 0.01 -0.18 -0.04 0.93 0.51 1zjwA1 ILE 491 HD13 -0.32 -0.00 0.02 -0.04 0.88 0.54 1zjwA1 ASN 492 H -0.20 1.07 0.49 -0.55 8.53 9.34 1zjwA1 ASN 492 HA -0.02 0.11 0.63 -0.75 4.76 4.73 1zjwA1 ASN 492 HB2 -0.00 -0.10 -0.41 -0.04 2.88 2.33 1zjwA1 ASN 492 HB3 -0.07 0.25 0.01 -0.04 2.79 2.94 1zjwA1 ASN 492 HD21 -0.03 -0.04 -0.28 -0.04 7.03 6.64 1zjwA1 ASN 492 HD22 -0.03 0.46 -0.17 -0.04 7.74 7.95 1zjwA1 PRO 493 HA -0.04 0.09 0.41 -0.51 4.44 4.39 1zjwA1 PRO 493 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 1zjwA1 PRO 493 HB3 -0.03 0.03 0.11 -0.04 2.02 2.10 1zjwA1 PRO 493 HG2 -0.02 -0.01 0.02 -0.04 2.03 1.98 1zjwA1 PRO 493 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 1zjwA1 PRO 493 HD2 -0.01 0.03 0.26 -0.04 3.68 3.92 1zjwA1 PRO 493 HD3 -0.03 0.31 0.23 -0.04 3.65 4.12 1zjwA1 GLU 494 H -0.03 0.05 -0.57 -0.55 8.60 7.51 1zjwA1 GLU 494 HA -0.03 0.32 0.89 -0.75 4.29 4.72 1zjwA1 GLU 494 HB2 -0.02 -0.03 -0.05 -0.04 2.09 1.95 1zjwA1 GLU 494 HB3 -0.02 0.02 0.06 -0.04 1.99 2.00 1zjwA1 GLU 494 HG2 -0.02 0.08 -0.10 -0.04 2.34 2.26 1zjwA1 GLU 494 HG3 -0.02 -0.07 -0.22 -0.04 2.34 1.99 1zjwA1 SER 495 H -0.04 0.50 -0.22 -0.55 8.46 8.16 1zjwA1 SER 495 HA -0.00 0.03 0.21 -0.75 4.49 3.97 1zjwA1 SER 495 HB2 0.00 -0.07 0.02 -0.04 3.95 3.86 1zjwA1 SER 495 HB3 -0.07 0.11 0.14 -0.04 3.93 4.07 1zjwA1 LEU 496 H -0.02 0.17 -0.39 -0.55 8.37 7.59 1zjwA1 LEU 496 HA -0.14 0.30 0.83 -0.75 4.35 4.59 1zjwA1 LEU 496 HB2 0.11 -0.02 -0.09 -0.04 1.64 1.60 1zjwA1 LEU 496 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1zjwA1 LEU 496 HG -0.09 -0.03 -0.54 -0.04 1.64 0.95 1zjwA1 LEU 496 HD13 -0.41 0.01 -0.17 -0.04 0.93 0.32 1zjwA1 LEU 496 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1zjwA1 VAL 497 H -0.18 0.72 0.19 -0.55 8.24 8.42 1zjwA1 VAL 497 HA -0.06 0.12 0.87 -0.75 4.13 4.30 1zjwA1 VAL 497 HB -0.05 0.03 -0.06 -0.04 2.12 2.01 1zjwA1 VAL 497 HG13 -0.06 0.02 0.06 -0.04 0.97 0.95 1zjwA1 VAL 497 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 1zjwA1 ILE 498 H -0.07 0.16 0.11 -0.55 8.25 7.91 1zjwA1 ILE 498 HA -0.08 0.25 1.06 -0.75 4.18 4.66 1zjwA1 ILE 498 HB -0.06 -0.03 0.11 -0.04 1.89 1.87 1zjwA1 ILE 498 HG12 -0.10 0.01 -0.19 -0.04 1.49 1.18 1zjwA1 ILE 498 HG13 -0.07 -0.01 -0.09 -0.04 1.21 0.99 1zjwA1 ILE 498 HG23 -0.05 0.00 -0.20 -0.04 0.93 0.64 1zjwA1 ILE 498 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 1zjwA1 LYS 499 H -0.05 0.85 0.45 -0.55 8.42 9.12 1zjwA1 LYS 499 HA -0.07 0.14 0.97 -0.75 4.32 4.61 1zjwA1 LYS 499 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.86 1zjwA1 LYS 499 HB3 -0.07 0.17 0.00 -0.04 1.79 1.86 1zjwA1 LYS 499 HG2 -0.04 -0.03 -0.38 -0.04 1.46 0.97 1zjwA1 LYS 499 HG3 -0.02 -0.06 -0.11 -0.04 1.46 1.23 1zjwA1 LYS 499 HD2 -0.04 0.06 0.01 -0.04 1.69 1.67 1zjwA1 LYS 499 HD3 -0.04 0.08 -0.03 -0.04 1.68 1.65 1zjwA1 LYS 499 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 1zjwA1 LYS 499 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1zjwA1 GLN 500 H -0.12 0.19 0.21 -0.55 8.47 8.20 1zjwA1 GLN 500 HA -0.17 0.20 1.04 -0.75 4.36 4.67 1zjwA1 GLN 500 HB2 -0.19 -0.04 0.22 -0.04 2.15 2.11 1zjwA1 GLN 500 HB3 -0.25 0.06 0.06 -0.04 2.02 1.84 1zjwA1 GLN 500 HG2 -0.10 -0.04 -0.06 -0.04 2.40 2.16 1zjwA1 GLN 500 HG3 -0.11 -0.02 -0.01 -0.04 2.39 2.21 1zjwA1 GLN 500 HE21 -0.06 -0.01 -0.12 -0.04 6.97 6.74 1zjwA1 GLN 500 HE22 -0.07 -0.02 -0.18 -0.04 7.69 7.38 1zjwA1 GLY 501 H -0.29 0.66 0.29 -0.55 8.43 8.53 1zjwA1 GLY 501 HA2 -0.52 0.16 0.93 -0.51 4.01 4.07 1zjwA1 GLY 501 HA3 -0.31 0.07 0.41 -0.51 4.01 3.67 1zjwA1 PHE 502 H -0.25 0.49 0.23 -0.55 8.34 8.27 1zjwA1 PHE 502 HA -0.22 0.32 0.93 -0.75 4.62 4.89 1zjwA1 PHE 502 HB2 -0.42 -0.12 -0.02 -0.04 3.15 2.55 1zjwA1 PHE 502 HB3 -0.18 0.01 -0.16 -0.04 3.06 2.69 1zjwA1 PHE 502 HD2 -0.76 -0.03 -0.26 -0.04 7.28 6.19 1zjwA1 PHE 502 HE2 -0.81 0.01 -0.13 -0.04 7.38 6.41 1zjwA1 PHE 502 HZ -0.28 -0.02 -0.10 -0.04 7.32 6.87 1zjwA1 ALA 503 H -0.06 0.73 0.24 -0.55 8.40 8.76 1zjwA1 ALA 503 HA -0.34 0.12 1.00 -0.75 4.34 4.37 1zjwA1 ALA 503 HB3 -0.37 0.02 -0.04 -0.04 1.41 0.97 1zjwA1 GLU 504 H -0.32 0.48 0.27 -0.55 8.60 8.48 1zjwA1 GLU 504 HA -0.12 0.11 0.49 -0.75 4.29 4.01 1zjwA1 GLU 504 HB2 -0.20 0.04 0.19 -0.04 2.09 2.09 1zjwA1 GLU 504 HB3 -0.30 0.04 0.25 -0.04 1.99 1.93 1zjwA1 GLU 504 HG2 -0.28 0.06 0.19 -0.04 2.34 2.28 1zjwA1 GLU 504 HG3 -0.16 -0.22 -0.06 -0.04 2.34 1.86 1zjwA1 PRO 505 HA 0.00 0.11 0.39 -0.51 4.44 4.43 1zjwA1 PRO 505 HB2 0.03 -0.02 0.05 -0.04 2.28 2.31 1zjwA1 PRO 505 HB3 0.06 0.23 0.21 -0.04 2.02 2.48 1zjwA1 PRO 505 HG2 -0.01 -0.05 0.14 -0.04 2.03 2.07 1zjwA1 PRO 505 HG3 0.05 0.02 0.17 -0.04 2.03 2.23 1zjwA1 PRO 505 HD2 -0.07 -0.03 0.30 -0.04 3.68 3.83 1zjwA1 PRO 505 HD3 0.03 0.41 0.21 -0.04 3.65 4.26 1zjwA1 SER 506 H -0.06 0.04 -0.45 -0.55 8.46 7.43 1zjwA1 SER 506 HA -0.01 0.06 0.38 -0.75 4.49 4.17 1zjwA1 SER 506 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 1zjwA1 SER 506 HB3 -0.10 -0.06 0.04 -0.04 3.93 3.77 1zjwA1 LEU 507 H -0.13 0.45 -0.20 -0.55 8.37 7.95 1zjwA1 LEU 507 HA -0.12 0.05 0.35 -0.75 4.35 3.87 1zjwA1 LEU 507 HB2 -0.15 0.13 -0.05 -0.04 1.64 1.53 1zjwA1 LEU 507 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.65 1zjwA1 LEU 507 HG -0.48 -0.02 -0.11 -0.04 1.64 0.98 1zjwA1 LEU 507 HD13 -0.75 -0.00 -0.13 -0.04 0.93 0.01 1zjwA1 LEU 507 HD23 -0.39 -0.04 -0.02 -0.04 0.89 0.40 1zjwA1 LYS 508 H 0.01 0.61 -0.55 -0.55 8.42 7.93 1zjwA1 LYS 508 HA 0.06 0.05 0.36 -0.75 4.32 4.03 1zjwA1 LYS 508 HB2 0.03 0.16 0.19 -0.04 1.87 2.21 1zjwA1 LYS 508 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 1zjwA1 LYS 508 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 1zjwA1 LYS 508 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1zjwA1 LYS 508 HD2 0.04 0.04 0.10 -0.04 1.69 1.84 1zjwA1 LYS 508 HD3 0.04 -0.00 0.06 -0.04 1.68 1.73 1zjwA1 LYS 508 HE2 0.03 -0.07 0.04 -0.04 2.99 2.95 1zjwA1 LYS 508 HE3 0.03 -0.04 0.05 -0.04 2.99 2.99 1zjwA1 ASP 509 H 0.05 0.31 -0.35 -0.55 8.40 7.87 1zjwA1 ASP 509 HA 0.06 0.18 0.75 -0.75 4.63 4.87 1zjwA1 ASP 509 HB2 0.08 0.07 0.05 -0.04 2.71 2.86 1zjwA1 ASP 509 HB3 0.07 -0.05 0.14 -0.04 2.70 2.82 1zjwA1 ALA 510 H 0.11 0.60 -0.38 -0.55 8.40 8.18 1zjwA1 ALA 510 HA 0.38 -0.02 0.35 -0.75 4.34 4.29 1zjwA1 ALA 510 HB3 0.23 -0.02 0.01 -0.04 1.41 1.60 1zjwA1 VAL 511 H 0.25 0.15 0.18 -0.55 8.24 8.27 1zjwA1 VAL 511 HA 0.07 0.15 0.91 -0.75 4.13 4.50 1zjwA1 VAL 511 HB 0.05 0.01 0.06 -0.04 2.12 2.19 1zjwA1 VAL 511 HG13 0.07 0.04 0.01 -0.04 0.97 1.05 1zjwA1 VAL 511 HG23 0.06 -0.03 0.12 -0.04 0.95 1.06 1zjwA1 ALA 512 H 0.02 0.16 0.15 -0.55 8.40 8.19 1zjwA1 ALA 512 HA -0.01 -0.11 0.36 -0.75 4.34 3.83 1zjwA1 ALA 512 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1zjwA1 GLY 513 H 0.01 0.09 0.00 -0.55 8.43 7.99 1zjwA1 GLY 513 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1zjwA1 GLY 513 HA3 0.04 0.12 0.70 -0.51 4.01 4.37 1zjwA1 LYS 514 H 0.02 0.36 -0.38 -0.55 8.42 7.87 1zjwA1 LYS 514 HA -0.04 -0.04 0.44 -0.75 4.32 3.93 1zjwA1 LYS 514 HB2 -0.05 -0.05 0.11 -0.04 1.87 1.84 1zjwA1 LYS 514 HB3 -0.02 0.10 0.17 -0.04 1.79 1.99 1zjwA1 LYS 514 HG2 -0.55 0.15 -0.38 -0.04 1.46 0.65 1zjwA1 LYS 514 HG3 -0.22 -0.03 0.07 -0.04 1.46 1.24 1zjwA1 LYS 514 HD2 -0.11 -0.04 0.04 -0.04 1.69 1.53 1zjwA1 LYS 514 HD3 -0.16 -0.12 0.02 -0.04 1.68 1.38 1zjwA1 LYS 514 HE2 -0.17 -0.05 0.01 -0.04 2.99 2.74 1zjwA1 LYS 514 HE3 -1.24 0.03 -0.04 -0.04 2.99 1.70 1zjwA1 ALA 515 H -0.10 0.04 0.25 -0.55 8.40 8.04 1zjwA1 ALA 515 HA 0.08 0.28 0.99 -0.75 4.34 4.94 1zjwA1 ALA 515 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1zjwA1 PHE 516 H 0.26 0.66 0.47 -0.55 8.34 9.18 1zjwA1 PHE 516 HA 0.11 0.30 0.82 -0.75 4.62 5.10 1zjwA1 PHE 516 HB2 0.11 -0.12 -0.08 -0.04 3.15 3.02 1zjwA1 PHE 516 HB3 0.20 0.03 -0.11 -0.04 3.06 3.14 1zjwA1 PHE 516 HD2 0.18 0.06 -0.18 -0.04 7.28 7.31 1zjwA1 PHE 516 HE2 0.14 -0.03 -0.09 -0.04 7.38 7.36 1zjwA1 PHE 516 HZ 0.12 -0.05 -0.07 -0.04 7.32 7.28 1zjwA1 GLN 517 H 0.26 0.79 0.16 -0.55 8.47 9.13 1zjwA1 GLN 517 HA 0.04 0.17 0.99 -0.75 4.36 4.80 1zjwA1 GLN 517 HB2 0.23 0.10 -0.10 -0.04 2.15 2.33 1zjwA1 GLN 517 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 1zjwA1 GLN 517 HG2 -0.21 -0.01 -0.45 -0.04 2.40 1.69 1zjwA1 GLN 517 HG3 -0.92 -0.04 -0.20 -0.04 2.39 1.20 1zjwA1 GLN 517 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1zjwA1 GLN 517 HE22 -0.18 -0.01 -0.11 -0.04 7.69 7.35 1zjwA1 PHE 518 H 0.14 0.68 0.26 -0.55 8.34 8.86 1zjwA1 PHE 518 HA -0.21 0.20 0.66 -0.75 4.62 4.51 1zjwA1 PHE 518 HB2 -0.28 -0.04 0.13 -0.04 3.15 2.92 1zjwA1 PHE 518 HB3 -0.45 0.01 0.01 -0.04 3.06 2.59 1zjwA1 PHE 518 HD2 -0.87 -0.01 -0.34 -0.04 7.28 6.02 1zjwA1 PHE 518 HE2 -0.67 0.02 -0.25 -0.04 7.38 6.44 1zjwA1 PHE 518 HZ -1.36 0.03 -0.23 -0.04 7.32 5.72 1zjwA1 GLU 519 H -0.06 0.40 0.29 -0.55 8.60 8.69 1zjwA1 GLU 519 HA -0.08 -0.02 0.34 -0.75 4.29 3.78 1zjwA1 GLU 519 HB2 -0.09 0.10 0.18 -0.04 2.09 2.24 1zjwA1 GLU 519 HB3 -0.06 -0.05 -0.03 -0.04 1.99 1.81 1zjwA1 GLU 519 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1zjwA1 GLU 519 HG3 -0.03 0.07 0.07 -0.04 2.34 2.40 1zjwA1 ARG 520 H -0.07 0.12 0.15 -0.55 8.46 8.11 1zjwA1 ARG 520 HA -0.02 0.00 0.34 -0.75 4.34 3.90 1zjwA1 ARG 520 HB2 -0.10 0.20 0.13 -0.04 1.90 2.09 1zjwA1 ARG 520 HB3 0.08 -0.01 0.19 -0.04 1.80 2.02 1zjwA1 ARG 520 HG2 0.03 -0.03 -0.10 -0.04 1.67 1.53 1zjwA1 ARG 520 HG3 0.10 -0.03 -0.28 -0.04 1.67 1.42 1zjwA1 ARG 520 HD2 0.06 0.02 0.02 -0.04 3.22 3.28 1zjwA1 ARG 520 HD3 0.10 -0.00 -0.12 -0.04 3.22 3.15 1zjwA1 GLU 521 H -0.09 0.51 -0.35 -0.55 8.60 8.13 1zjwA1 GLU 521 HA 0.02 0.16 1.04 -0.75 4.29 4.76 1zjwA1 GLU 521 HB2 0.01 0.13 0.07 -0.04 2.09 2.26 1zjwA1 GLU 521 HB3 0.21 -0.06 -0.07 -0.04 1.99 2.03 1zjwA1 GLU 521 HG2 -0.32 0.07 -0.27 -0.04 2.34 1.78 1zjwA1 GLU 521 HG3 -0.17 -0.04 -0.08 -0.04 2.34 2.00 1zjwA1 GLY 522 H 0.09 0.55 0.27 -0.55 8.43 8.80 1zjwA1 GLY 522 HA2 -0.30 -0.02 0.28 -0.51 4.01 3.46 1zjwA1 GLY 522 HA3 -0.08 0.16 0.62 -0.51 4.01 4.20 1zjwA1 TYR 523 H -0.12 0.57 0.30 -0.55 8.29 8.48 1zjwA1 TYR 523 HA 0.05 0.32 1.19 -0.75 4.56 5.37 1zjwA1 TYR 523 HB2 -0.15 -0.09 0.18 -0.04 3.06 2.96 1zjwA1 TYR 523 HB3 -0.07 0.10 0.09 -0.04 2.98 3.05 1zjwA1 TYR 523 HD2 -0.05 0.10 -0.15 -0.04 7.15 7.01 1zjwA1 TYR 523 HE2 -0.04 0.07 -0.19 -0.04 6.85 6.65 1zjwA1 PHE 524 H 0.12 0.65 0.45 -0.55 8.34 9.00 1zjwA1 PHE 524 HA -0.05 0.34 1.18 -0.75 4.62 5.33 1zjwA1 PHE 524 HB2 -1.24 -0.05 -0.08 -0.04 3.15 1.74 1zjwA1 PHE 524 HB3 -0.16 0.00 -0.06 -0.04 3.06 2.80 1zjwA1 PHE 524 HD2 -0.31 0.01 -0.47 -0.04 7.28 6.47 1zjwA1 PHE 524 HE2 -0.05 -0.05 -0.30 -0.04 7.38 6.94 1zjwA1 PHE 524 HZ -0.00 -0.01 -0.23 -0.04 7.32 7.03 1zjwA1 CYS 525 H 0.26 0.45 0.40 -0.55 8.50 9.05 1zjwA1 CYS 525 HA 0.34 0.19 0.62 -0.75 4.58 4.97 1zjwA1 CYS 525 HB2 0.09 0.01 -0.18 -0.04 2.97 2.85 1zjwA1 CYS 525 HB3 0.09 0.02 -0.21 -0.04 2.97 2.82 1zjwA1 LEU 526 H 0.05 0.24 0.02 -0.55 8.37 8.13 1zjwA1 LEU 526 HA -0.57 0.28 0.50 -0.75 4.35 3.80 1zjwA1 LEU 526 HB2 -0.17 0.09 -0.12 -0.04 1.64 1.40 1zjwA1 LEU 526 HB3 -0.08 -0.16 0.01 -0.04 1.64 1.37 1zjwA1 LEU 526 HG -0.19 -0.18 0.16 -0.04 1.64 1.39 1zjwA1 LEU 526 HD13 -0.71 0.08 -0.09 -0.04 0.93 0.17 1zjwA1 LEU 526 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.65 1zjwA1 ASP 527 H -0.12 0.15 0.13 -0.55 8.40 8.01 1zjwA1 ASP 527 HA -0.06 0.12 0.44 -0.75 4.63 4.37 1zjwA1 ASP 527 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.70 1zjwA1 ASP 527 HB3 -0.04 0.11 0.04 -0.04 2.70 2.77 1zjwA1 SER 528 H -0.04 0.28 0.37 -0.55 8.46 8.52 1zjwA1 SER 528 HA -0.02 0.11 0.37 -0.75 4.49 4.20 1zjwA1 SER 528 HB2 0.06 -0.06 0.02 -0.04 3.95 3.93 1zjwA1 SER 528 HB3 0.13 -0.03 0.07 -0.04 3.93 4.07 1zjwA1 ARG 529 H -0.09 -0.03 -0.66 -0.55 8.46 7.12 1zjwA1 ARG 529 HA -0.12 -0.02 0.22 -0.75 4.34 3.67 1zjwA1 ARG 529 HB2 -0.19 -0.08 -0.26 -0.04 1.90 1.33 1zjwA1 ARG 529 HB3 -0.57 0.23 0.06 -0.04 1.80 1.47 1zjwA1 ARG 529 HG2 -0.15 -0.04 -0.06 -0.04 1.67 1.37 1zjwA1 ARG 529 HG3 -0.16 0.04 0.02 -0.04 1.67 1.54 1zjwA1 ARG 529 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.01 1zjwA1 ARG 529 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.09 1zjwA1 HIS 530 H -0.12 0.20 -1.08 -0.55 8.41 6.87 1zjwA1 HIS 530 HA -0.00 0.14 0.81 -0.75 4.63 4.83 1zjwA1 HIS 530 HB2 0.01 0.01 -0.03 -0.04 3.26 3.22 1zjwA1 HIS 530 HB3 0.00 -0.05 -0.01 -0.04 3.20 3.10 1zjwA1 HIS 530 HD2 0.04 -0.00 0.03 -0.04 6.97 6.98 1zjwA1 HIS 530 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.60 1zjwA1 SER 531 H 0.02 0.61 0.11 -0.55 8.46 8.66 1zjwA1 SER 531 HA 0.02 0.08 0.47 -0.75 4.49 4.30 1zjwA1 SER 531 HB2 -0.09 0.24 0.21 -0.04 3.95 4.28 1zjwA1 SER 531 HB3 -0.07 -0.14 0.25 -0.04 3.93 3.92 1zjwA1 THR 532 H 0.01 0.35 0.07 -0.55 8.28 8.17 1zjwA1 THR 532 HA 0.01 0.20 0.84 -0.75 4.39 4.69 1zjwA1 THR 532 HB 0.01 -0.12 0.18 -0.04 4.32 4.36 1zjwA1 THR 532 HG23 0.03 0.07 -0.00 -0.04 1.22 1.27 1zjwA1 ALA 533 H 0.01 0.06 0.12 -0.55 8.40 8.04 1zjwA1 ALA 533 HA 0.02 0.21 0.51 -0.75 4.34 4.33 1zjwA1 ALA 533 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1zjwA1 GLU 534 H 0.02 -0.03 0.04 -0.55 8.60 8.08 1zjwA1 GLU 534 HA 0.02 0.11 0.44 -0.75 4.29 4.11 1zjwA1 GLU 534 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 1zjwA1 GLU 534 HB3 0.01 0.04 0.04 -0.04 1.99 2.05 1zjwA1 GLU 534 HG2 0.01 0.02 0.05 -0.04 2.34 2.37 1zjwA1 GLU 534 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1zjwA1 LYS 535 H 0.01 -0.05 -0.18 -0.55 8.42 7.65 1zjwA1 LYS 535 HA 0.02 0.43 0.99 -0.75 4.32 5.00 1zjwA1 LYS 535 HB2 0.00 -0.04 -0.10 -0.04 1.87 1.69 1zjwA1 LYS 535 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 1zjwA1 LYS 535 HG2 -0.02 -0.08 -0.09 -0.04 1.46 1.23 1zjwA1 LYS 535 HG3 0.00 0.07 -0.28 -0.04 1.46 1.21 1zjwA1 LYS 535 HD2 -0.02 0.28 -0.14 -0.04 1.69 1.77 1zjwA1 LYS 535 HD3 -0.02 -0.05 -0.11 -0.04 1.68 1.45 1zjwA1 LYS 535 HE2 -0.05 -0.07 -0.14 -0.04 2.99 2.69 1zjwA1 LYS 535 HE3 -0.05 -0.02 -0.30 -0.04 2.99 2.58 1zjwA1 PRO 536 HA -0.01 -0.01 0.45 -0.51 4.44 4.37 1zjwA1 PRO 536 HB2 0.24 -0.06 -0.06 -0.04 2.28 2.36 1zjwA1 PRO 536 HB3 0.05 0.02 -0.02 -0.04 2.02 2.03 1zjwA1 PRO 536 HG2 0.10 0.02 -0.03 -0.04 2.03 2.07 1zjwA1 PRO 536 HG3 0.05 0.18 -0.05 -0.04 2.03 2.17 1zjwA1 PRO 536 HD2 0.05 0.32 0.22 -0.04 3.68 4.23 1zjwA1 PRO 536 HD3 0.04 0.37 -0.35 -0.04 3.65 3.67 1zjwA1 VAL 537 H -0.08 0.13 0.18 -0.55 8.24 7.93 1zjwA1 VAL 537 HA 0.12 0.27 0.97 -0.75 4.13 4.74 1zjwA1 VAL 537 HB 0.05 -0.10 0.03 -0.04 2.12 2.06 1zjwA1 VAL 537 HG13 0.12 0.00 -0.20 -0.04 0.97 0.86 1zjwA1 VAL 537 HG23 0.06 0.02 -0.27 -0.04 0.95 0.73 1zjwA1 PHE 538 H 0.32 0.66 0.28 -0.55 8.34 9.05 1zjwA1 PHE 538 HA 0.12 0.36 1.03 -0.75 4.62 5.39 1zjwA1 PHE 538 HB2 0.18 -0.04 -0.03 -0.04 3.15 3.22 1zjwA1 PHE 538 HB3 0.23 -0.02 -0.15 -0.04 3.06 3.08 1zjwA1 PHE 538 HD2 0.10 -0.01 -0.39 -0.04 7.28 6.94 1zjwA1 PHE 538 HE2 0.06 0.04 -0.23 -0.04 7.38 7.20 1zjwA1 PHE 538 HZ -0.02 0.08 -0.13 -0.04 7.32 7.22 1zjwA1 ASN 539 H 0.21 0.77 0.41 -0.55 8.53 9.38 1zjwA1 ASN 539 HA 0.26 0.12 0.97 -0.75 4.76 5.36 1zjwA1 ASN 539 HB2 0.12 0.08 0.19 -0.04 2.88 3.23 1zjwA1 ASN 539 HB3 0.22 0.08 0.01 -0.04 2.79 3.06 1zjwA1 ASN 539 HD21 0.06 -0.24 0.11 -0.04 7.03 6.92 1zjwA1 ASN 539 HD22 0.04 0.27 0.14 -0.04 7.74 8.15 1zjwA1 ARG 540 H 0.07 0.57 0.31 -0.55 8.46 8.85 1zjwA1 ARG 540 HA -1.17 0.10 0.74 -0.75 4.34 3.26 1zjwA1 ARG 540 HB2 -0.42 -0.05 0.00 -0.04 1.90 1.39 1zjwA1 ARG 540 HB3 -0.16 -0.10 0.28 -0.04 1.80 1.78 1zjwA1 ARG 540 HG2 -0.34 -0.04 -0.43 -0.04 1.67 0.82 1zjwA1 ARG 540 HG3 -1.19 0.04 -0.17 -0.04 1.67 0.31 1zjwA1 ARG 540 HD2 -0.14 -0.01 -0.20 -0.04 3.22 2.83 1zjwA1 ARG 540 HD3 -0.06 -0.02 -0.11 -0.04 3.22 2.98 1zjwA1 THR 541 H -0.29 0.50 0.39 -0.55 8.28 8.33 1zjwA1 THR 541 HA -0.04 0.25 0.45 -0.75 4.39 4.30 1zjwA1 THR 541 HB -0.10 -0.11 0.10 -0.04 4.32 4.17 1zjwA1 THR 541 HG23 -0.29 -0.04 -0.33 -0.04 1.22 0.53 1zjwA1 VAL 542 H -0.15 0.28 0.11 -0.55 8.24 7.93 1zjwA1 VAL 542 HA -0.04 0.10 0.47 -0.75 4.13 3.91 1zjwA1 VAL 542 HB -0.07 0.12 -0.12 -0.04 2.12 2.00 1zjwA1 VAL 542 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.76 1zjwA1 VAL 542 HG23 0.02 0.06 -0.01 -0.04 0.95 0.98 1zjwA1 GLY 543 H -0.02 0.10 0.12 -0.55 8.43 8.09 1zjwA1 GLY 543 HA2 -0.05 0.14 0.69 -0.51 4.01 4.28 1zjwA1 GLY 543 HA3 -0.01 0.06 0.38 -0.51 4.01 3.93 1zjwA1 LEU 544 H -0.03 0.38 0.15 -0.55 8.37 8.33 1zjwA1 LEU 544 HA 0.02 0.07 0.46 -0.75 4.35 4.14 1zjwA1 LEU 544 HB2 -0.05 0.09 -0.16 -0.04 1.64 1.48 1zjwA1 LEU 544 HB3 -0.01 0.06 -0.23 -0.04 1.64 1.41 1zjwA1 LEU 544 HG -0.04 0.01 -0.03 -0.04 1.64 1.54 1zjwA1 LEU 544 HD13 -0.36 0.01 -0.15 -0.04 0.93 0.38 1zjwA1 LEU 544 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.62 1zjwA1 ARG 545 H 0.04 0.12 0.07 -0.55 8.46 8.14 1zjwA1 ARG 545 HA 0.03 0.06 0.42 -0.75 4.34 4.10 1zjwA1 ARG 545 HB2 0.04 0.03 0.09 -0.04 1.90 2.02 1zjwA1 ARG 545 HB3 0.04 -0.01 0.16 -0.04 1.80 1.95 1zjwA1 ARG 545 HG2 0.03 -0.06 -0.19 -0.04 1.67 1.41 1zjwA1 ARG 545 HG3 0.03 0.02 -0.08 -0.04 1.67 1.60 1zjwA1 ARG 545 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 1zjwA1 ARG 545 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1zjwA1 ASP 546 H 0.02 0.23 0.15 -0.55 8.40 8.26 1zjwA1 ASP 546 HA 0.02 0.11 0.83 -0.75 4.63 4.84 1zjwA1 ASP 546 HB2 0.02 0.08 -0.03 -0.04 2.71 2.74 1zjwA1 ASP 546 HB3 0.02 -0.00 0.20 -0.04 2.70 2.87 1zjwA1 THR 547 H 0.02 0.21 -0.06 -0.55 8.28 7.90 1zjwA1 THR 547 HA 0.02 0.22 0.60 -0.75 4.39 4.47 1zjwA1 THR 547 HB 0.02 0.01 0.04 -0.04 4.32 4.35 1zjwA1 THR 547 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06