============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. TRP 4 1.040 223.916 -56.604 32.706 -99.200 -91.000 TRP6 4 1.020 226.092 -56.404 33.600 -99.200 -91.000 HIS 18 0.900 215.421 -31.669 25.516 -99.200 -91.000 PHE 24 1.000 209.246 -42.440 21.729 -99.200 -91.000 TYR 25 0.840 202.245 -40.390 18.862 -99.200 -91.000 HIS 28 0.900 203.897 -52.502 13.586 -99.200 -91.000 PHE 45 1.000 205.763 -51.600 18.162 -99.200 -91.000 TYR 48 0.840 210.566 -53.581 26.194 -99.200 -91.000 HIS 49 0.900 204.740 -44.634 25.317 -99.200 -91.000 TYR 51 0.840 208.811 -52.597 31.419 -99.200 -91.000 PHE 53 1.000 208.316 -41.652 27.369 -99.200 -91.000 PHE 73 1.000 204.236 -71.134 21.257 -99.200 -91.000 TYR 82 0.840 219.303 -55.093 19.161 -99.200 -91.000 TRP 99 1.040 212.029 -64.871 17.070 -99.200 -91.000 TRP6 99 1.020 210.064 -65.212 18.335 -99.200 -91.000 PHE 108 1.000 214.360 -45.839 21.913 -99.200 -91.000 TYR 113 0.840 220.205 -39.646 30.346 -99.200 -91.000 TYR 117 0.840 217.356 -28.740 35.275 -99.200 -91.000 PHE 120 1.000 210.539 -39.079 30.682 -99.200 -91.000 PHE 133 1.000 228.567 -68.557 23.879 -99.200 -91.000 HIS 135 0.900 219.966 -73.387 26.366 -99.200 -91.000 HIS 145 0.900 211.107 -74.942 49.594 -99.200 -91.000 TYR 146 0.840 202.539 -74.145 43.766 -99.200 -91.000 PHE 161 1.000 212.154 -55.906 32.930 -99.200 -91.000 PHE 164 1.000 219.528 -64.727 31.802 -99.200 -91.000 HIS 168 0.900 216.695 -76.935 32.733 -99.200 -91.000 TRP 169 1.040 208.331 -75.160 35.554 -99.200 -91.000 TRP6 169 1.020 206.261 -74.268 34.849 -99.200 -91.000 HIS 170 0.900 214.388 -80.453 38.167 -99.200 -91.000 PHE 177 1.000 204.334 -85.349 38.573 -99.200 -91.000 TYR 179 0.840 202.274 -81.451 33.719 -99.200 -91.000 PHE 184 1.000 199.211 -91.935 32.655 -99.200 -91.000 TYR 193 0.840 206.031 -79.990 48.690 -99.200 -91.000 HIS 197 0.900 201.361 -75.896 48.329 -99.200 -91.000 TYR 199 0.840 203.412 -74.961 39.070 -99.200 -91.000 TYR 210 0.840 203.999 -62.640 31.646 -99.200 -91.000 PHE 222 1.000 207.072 -82.896 32.962 -99.200 -91.000 HIS 227 0.900 217.269 -85.985 41.652 -99.200 -91.000 TRP 231 1.040 208.009 -88.496 38.519 -99.200 -91.000 TRP6 231 1.020 207.668 -88.464 36.182 -99.200 -91.000 TYR 243 0.840 212.446-107.081 46.877 -99.200 -91.000 PHE 247 1.000 207.812 -98.297 46.525 -99.200 -91.000 TYR 258 0.840 210.897 -98.782 29.100 -99.200 -91.000 PHE 260 1.000 203.627 -92.762 33.731 -99.200 -91.000 PHE 264 1.000 204.274 -87.181 32.192 -99.200 -91.000 PHE 265 1.000 208.809 -88.101 28.797 -99.200 -91.000 PHE 272 1.000 205.678 -78.091 29.319 -99.200 -91.000 PHE 276 1.000 216.103 -78.947 21.161 -99.200 -91.000 HIS 278 0.900 217.549 -81.253 30.941 -99.200 -91.000 PHE 286 1.000 223.951 -96.715 38.171 -99.200 -91.000 TRP 289 1.040 217.199 -99.764 38.871 -99.200 -91.000 TRP6 289 1.020 218.351 -98.310 37.412 -99.200 -91.000 PHE 298 1.000 215.553-105.722 31.017 -99.200 -91.000 PHE 304 1.000 221.965-104.532 29.193 -99.200 -91.000 PHE 308 1.000 223.072-103.588 38.738 -99.200 -91.000 PHE 314 1.000 216.101-101.817 27.664 -99.200 -91.000 TYR 315 0.840 214.045 -94.703 32.144 -99.200 -91.000 TRP 333 1.040 220.120 -83.123 34.350 -99.200 -91.000 TRP6 333 1.020 220.815 -80.878 34.561 -99.200 -91.000 PHE 337 1.000 229.658 -87.663 26.263 -99.200 -91.000 TRP 352 1.040 225.091 -82.264 36.684 -99.200 -91.000 TRP6 352 1.020 225.347 -82.502 39.018 -99.200 -91.000 TYR 357 0.840 233.673 -75.755 34.081 -99.200 -91.000 PHE 369 1.000 226.331 -87.178 20.892 -99.200 -91.000 TRP 377 1.040 227.887 -69.216 35.164 -99.200 -91.000 TRP6 377 1.020 228.120 -69.895 32.916 -99.200 -91.000 TYR 378 0.840 224.456 -76.636 39.843 -99.200 -91.000 TYR 384 0.840 230.241 -61.377 53.989 -99.200 -91.000 TRP 388 1.040 228.939 -58.823 41.622 -99.200 -91.000 TRP6 388 1.020 229.848 -57.943 39.626 -99.200 -91.000 TYR 391 0.840 227.808 -67.315 40.551 -99.200 -91.000 TYR 392 0.840 231.116 -59.605 33.824 -99.200 -91.000 PHE 399 1.000 235.160 -76.321 24.940 -99.200 -91.000 PHE 409 1.000 229.645 -73.514 25.716 -99.200 -91.000 TRP 417 1.040 219.922 -77.042 41.006 -99.200 -91.000 TRP6 417 1.020 218.746 -78.555 39.626 -99.200 -91.000 TYR 420 0.840 218.985 -75.753 51.942 -99.200 -91.000 TRP 431 1.040 216.301 -61.889 38.699 -99.200 -91.000 TRP6 431 1.020 217.129 -62.369 36.542 -99.200 -91.000 TRP 442 1.040 223.450 -59.573 23.989 -99.200 -91.000 TRP6 442 1.020 221.456 -60.196 22.889 -99.200 -91.000 TYR 454 0.840 230.548 -51.463 42.093 -99.200 -91.000 HIS 460 0.900 220.173 -54.408 33.946 -99.200 -91.000 TYR 475 0.840 230.816 -52.526 49.316 -99.200 -91.000 TYR 478 0.840 221.512 -42.603 46.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjxG1 PRO 54 HA -0.03 -0.09 0.17 -0.51 4.44 3.98 2gjxG1 PRO 54 HB2 -0.13 0.00 -0.07 -0.04 2.28 2.05 2gjxG1 PRO 54 HB3 -0.07 -0.08 -0.01 -0.04 2.02 1.82 2gjxG1 PRO 54 HG2 -0.24 -0.02 -0.01 -0.04 2.03 1.72 2gjxG1 PRO 54 HG3 -0.08 -0.06 -0.00 -0.04 2.03 1.85 2gjxG1 PRO 54 HD2 -0.27 0.11 0.05 -0.04 3.68 3.53 2gjxG1 PRO 54 HD3 -0.05 -0.03 0.03 -0.04 3.65 3.56 2gjxG1 ALA 55 H -0.09 0.30 -0.00 -0.55 8.40 8.07 2gjxG1 ALA 55 HA -0.00 0.04 0.59 -0.75 4.34 4.21 2gjxG1 ALA 55 HB3 -0.06 0.02 0.11 -0.04 1.41 1.43 2gjxG1 LEU 56 H 0.03 0.33 -0.21 -0.55 8.37 7.97 2gjxG1 LEU 56 HA 0.05 0.18 0.51 -0.75 4.35 4.33 2gjxG1 LEU 56 HB2 0.02 -0.09 -0.03 -0.04 1.64 1.51 2gjxG1 LEU 56 HB3 0.01 0.10 -0.10 -0.04 1.64 1.60 2gjxG1 LEU 56 HG 0.01 -0.05 -0.28 -0.04 1.64 1.28 2gjxG1 LEU 56 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2gjxG1 LEU 56 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 2gjxG1 TRP 57 H 0.05 0.32 0.03 -0.55 7.97 7.82 2gjxG1 TRP 57 HA -0.16 -0.19 0.27 -0.75 4.62 3.79 2gjxG1 TRP 57 HB2 -0.30 0.06 -0.35 -0.04 3.23 2.60 2gjxG1 TRP 57 HB3 -1.09 0.06 -0.03 -0.04 3.23 2.14 2gjxG1 TRP 57 HD1 -0.43 0.12 -0.31 -0.04 7.22 6.56 2gjxG1 TRP 57 HE1 0.02 0.23 0.08 -0.04 10.20 10.48 2gjxG1 TRP 57 HE3 -0.12 0.09 -0.14 -0.04 7.59 7.38 2gjxG1 TRP 57 HZ2 0.10 0.03 -0.21 -0.04 7.44 7.32 2gjxG1 TRP 57 HZ3 -0.13 -0.06 0.05 -0.04 7.13 6.96 2gjxG1 TRP 57 HH2 -0.30 -0.07 -0.06 -0.04 7.19 6.72 2gjxG1 PRO 58 HA -1.25 0.01 0.31 -0.51 4.44 3.00 2gjxG1 PRO 58 HB2 -0.23 0.03 -0.05 -0.04 2.28 1.99 2gjxG1 PRO 58 HB3 -0.47 -0.02 0.00 -0.04 2.02 1.49 2gjxG1 PRO 58 HG2 -0.94 -0.03 -0.13 -0.04 2.03 0.89 2gjxG1 PRO 58 HG3 -0.47 0.18 -0.06 -0.04 2.03 1.64 2gjxG1 PRO 58 HD2 -0.39 0.13 0.21 -0.04 3.68 3.58 2gjxG1 PRO 58 HD3 -0.17 0.18 0.01 -0.04 3.65 3.62 2gjxG1 LEU 59 H -0.42 0.07 0.07 -0.55 8.37 7.54 2gjxG1 LEU 59 HA -0.06 0.12 0.34 -0.75 4.35 4.00 2gjxG1 LEU 59 HB2 -0.12 -0.01 0.09 -0.04 1.64 1.55 2gjxG1 LEU 59 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.61 2gjxG1 LEU 59 HG 0.01 0.19 -0.13 -0.04 1.64 1.67 2gjxG1 LEU 59 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2gjxG1 LEU 59 HD23 0.01 -0.05 -0.00 -0.04 0.89 0.81 2gjxG1 PRO 60 HA 0.34 0.09 0.30 -0.51 4.44 4.66 2gjxG1 PRO 60 HB2 0.07 0.01 -0.17 -0.04 2.28 2.15 2gjxG1 PRO 60 HB3 0.14 -0.03 0.00 -0.04 2.02 2.09 2gjxG1 PRO 60 HG2 0.08 -0.00 -0.03 -0.04 2.03 2.03 2gjxG1 PRO 60 HG3 0.10 0.13 -0.01 -0.04 2.03 2.22 2gjxG1 PRO 60 HD2 0.03 0.01 0.07 -0.04 3.68 3.76 2gjxG1 PRO 60 HD3 0.00 0.27 0.17 -0.04 3.65 4.06 2gjxG1 LEU 61 H 0.07 0.03 0.25 -0.55 8.37 8.18 2gjxG1 LEU 61 HA -0.02 0.04 0.51 -0.75 4.35 4.12 2gjxG1 LEU 61 HB2 -0.12 0.02 0.26 -0.04 1.64 1.76 2gjxG1 LEU 61 HB3 -0.07 0.18 0.32 -0.04 1.64 2.02 2gjxG1 LEU 61 HG -0.06 -0.03 -0.12 -0.04 1.64 1.39 2gjxG1 LEU 61 HD13 -0.09 0.01 0.07 -0.04 0.93 0.88 2gjxG1 LEU 61 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 2gjxG1 SER 62 H -0.01 0.42 0.17 -0.55 8.46 8.49 2gjxG1 SER 62 HA -0.00 0.15 0.91 -0.75 4.49 4.80 2gjxG1 SER 62 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.86 2gjxG1 SER 62 HB3 -0.02 -0.09 0.21 -0.04 3.93 3.99 2gjxG1 VAL 63 H 0.01 0.23 0.14 -0.55 8.24 8.06 2gjxG1 VAL 63 HA 0.03 0.20 0.96 -0.75 4.13 4.56 2gjxG1 VAL 63 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 2gjxG1 VAL 63 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 2gjxG1 VAL 63 HG23 0.03 0.02 -0.30 -0.04 0.95 0.66 2gjxG1 LYS 64 H 0.03 0.36 0.14 -0.55 8.42 8.40 2gjxG1 LYS 64 HA 0.02 0.18 0.96 -0.75 4.32 4.72 2gjxG1 LYS 64 HB2 0.03 -0.05 0.29 -0.04 1.87 2.09 2gjxG1 LYS 64 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 2gjxG1 LYS 64 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 2gjxG1 LYS 64 HG3 0.02 -0.02 -0.22 -0.04 1.46 1.19 2gjxG1 LYS 64 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2gjxG1 LYS 64 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2gjxG1 LYS 64 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.86 2gjxG1 LYS 64 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2gjxG1 MET 65 H 0.02 0.17 -0.04 -0.55 8.47 8.08 2gjxG1 MET 65 HA 0.03 0.13 0.52 -0.75 4.52 4.45 2gjxG1 MET 65 HB2 0.02 -0.04 0.11 -0.04 2.15 2.19 2gjxG1 MET 65 HB3 0.02 0.04 -0.07 -0.04 2.03 1.98 2gjxG1 MET 65 HG2 0.02 -0.08 -0.09 -0.04 2.63 2.44 2gjxG1 MET 65 HG3 0.01 0.01 -0.02 -0.04 2.56 2.52 2gjxG1 MET 65 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 2gjxG1 THR 66 H 0.03 0.50 0.32 -0.55 8.28 8.58 2gjxG1 THR 66 HA 0.02 0.17 0.94 -0.75 4.39 4.77 2gjxG1 THR 66 HB 0.03 -0.07 0.11 -0.04 4.32 4.34 2gjxG1 THR 66 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 2gjxG1 PRO 67 HA 0.04 0.13 0.36 -0.51 4.44 4.45 2gjxG1 PRO 67 HB2 0.03 -0.00 0.17 -0.04 2.28 2.44 2gjxG1 PRO 67 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2gjxG1 PRO 67 HG2 0.02 0.02 -0.01 -0.04 2.03 2.03 2gjxG1 PRO 67 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2gjxG1 PRO 67 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 2gjxG1 PRO 67 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2gjxG1 ASN 68 H 0.04 0.18 -0.70 -0.55 8.53 7.50 2gjxG1 ASN 68 HA 0.04 0.07 0.75 -0.75 4.76 4.87 2gjxG1 ASN 68 HB2 0.04 -0.01 0.15 -0.04 2.88 3.02 2gjxG1 ASN 68 HB3 0.04 0.10 0.01 -0.04 2.79 2.89 2gjxG1 ASN 68 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.97 2gjxG1 ASN 68 HD22 0.03 0.02 0.00 -0.04 7.74 7.76 2gjxG1 LEU 69 H 0.05 0.11 0.21 -0.55 8.37 8.19 2gjxG1 LEU 69 HA 0.03 0.12 0.43 -0.75 4.35 4.18 2gjxG1 LEU 69 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 2gjxG1 LEU 69 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 2gjxG1 LEU 69 HG 0.05 0.07 0.05 -0.04 1.64 1.76 2gjxG1 LEU 69 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.91 2gjxG1 LEU 69 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 2gjxG1 LEU 70 H -0.01 0.19 0.21 -0.55 8.37 8.22 2gjxG1 LEU 70 HA 0.12 0.19 0.79 -0.75 4.35 4.70 2gjxG1 LEU 70 HB2 0.04 0.10 0.09 -0.04 1.64 1.84 2gjxG1 LEU 70 HB3 0.08 -0.04 -0.07 -0.04 1.64 1.57 2gjxG1 LEU 70 HG 0.06 0.02 -0.45 -0.04 1.64 1.22 2gjxG1 LEU 70 HD13 0.08 0.00 -0.22 -0.04 0.93 0.75 2gjxG1 LEU 70 HD23 0.07 0.02 -0.07 -0.04 0.89 0.88 2gjxG1 HIS 71 H 0.27 0.40 0.24 -0.55 8.41 8.78 2gjxG1 HIS 71 HA -0.00 0.30 0.85 -0.75 4.63 5.02 2gjxG1 HIS 71 HB2 0.02 0.05 0.22 -0.04 3.26 3.52 2gjxG1 HIS 71 HB3 0.02 0.01 0.08 -0.04 3.20 3.27 2gjxG1 HIS 71 HD2 -0.00 0.02 -0.10 -0.04 6.97 6.85 2gjxG1 HIS 71 HE1 -0.03 -0.07 -0.02 -0.04 7.75 7.59 2gjxG1 LEU 72 H 0.10 0.51 0.61 -0.55 8.37 9.04 2gjxG1 LEU 72 HA 0.11 0.27 3.10 -0.75 4.35 7.07 2gjxG1 LEU 72 HB2 0.04 -0.01 0.04 -0.04 1.64 1.67 2gjxG1 LEU 72 HB3 -0.03 -0.02 -0.29 -0.04 1.64 1.25 2gjxG1 LEU 72 HG 0.02 0.06 -0.48 -0.04 1.64 1.19 2gjxG1 LEU 72 HD13 -0.08 -0.03 -0.45 -0.04 0.93 0.33 2gjxG1 LEU 72 HD23 -0.59 -0.00 -0.25 -0.04 0.89 0.01 2gjxG1 ALA 73 H 0.09 0.34 0.40 -0.55 8.40 8.68 2gjxG1 ALA 73 HA -0.02 0.24 0.91 -0.75 4.34 4.72 2gjxG1 ALA 73 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 2gjxG1 PRO 74 HA -1.39 0.15 0.44 -0.51 4.44 3.13 2gjxG1 PRO 74 HB2 -0.36 -0.02 0.02 -0.04 2.28 1.89 2gjxG1 PRO 74 HB3 -0.89 0.10 0.10 -0.04 2.02 1.29 2gjxG1 PRO 74 HG2 -0.19 0.04 0.09 -0.04 2.03 1.93 2gjxG1 PRO 74 HG3 -1.21 0.12 0.07 -0.04 2.03 0.97 2gjxG1 PRO 74 HD2 -0.13 0.04 0.24 -0.04 3.68 3.78 2gjxG1 PRO 74 HD3 -0.16 0.29 0.15 -0.04 3.65 3.89 2gjxG1 GLU 75 H -0.17 0.06 -0.22 -0.55 8.60 7.72 2gjxG1 GLU 75 HA -0.10 0.16 0.59 -0.75 4.29 4.18 2gjxG1 GLU 75 HB2 -0.05 -0.03 0.02 -0.04 2.09 1.99 2gjxG1 GLU 75 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 2gjxG1 GLU 75 HG2 -0.08 -0.02 -0.01 -0.04 2.34 2.18 2gjxG1 GLU 75 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2gjxG1 ASN 76 H -0.13 0.21 -0.37 -0.55 8.53 7.69 2gjxG1 ASN 76 HA -0.26 0.19 0.88 -0.75 4.76 4.81 2gjxG1 ASN 76 HB2 -0.01 -0.05 0.06 -0.04 2.88 2.84 2gjxG1 ASN 76 HB3 0.03 0.02 0.23 -0.04 2.79 3.03 2gjxG1 ASN 76 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 2gjxG1 ASN 76 HD22 0.02 -0.01 -0.06 -0.04 7.74 7.64 2gjxG1 PHE 77 H -0.23 0.22 -0.12 -0.55 8.34 7.66 2gjxG1 PHE 77 HA -0.14 0.33 0.96 -0.75 4.62 5.01 2gjxG1 PHE 77 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.07 2gjxG1 PHE 77 HB3 0.05 -0.01 0.07 -0.04 3.06 3.13 2gjxG1 PHE 77 HD2 0.18 0.08 -0.25 -0.04 7.28 7.24 2gjxG1 PHE 77 HE2 0.13 -0.02 -0.28 -0.04 7.38 7.17 2gjxG1 PHE 77 HZ 0.16 -0.01 -0.23 -0.04 7.32 7.19 2gjxG1 TYR 78 H -0.47 0.43 0.24 -0.55 8.29 7.94 2gjxG1 TYR 78 HA -0.13 0.20 1.00 -0.75 4.56 4.87 2gjxG1 TYR 78 HB2 -0.16 -0.04 0.05 -0.04 3.06 2.86 2gjxG1 TYR 78 HB3 -0.11 -0.02 -0.07 -0.04 2.98 2.74 2gjxG1 TYR 78 HD2 -0.06 0.05 -0.06 -0.04 7.15 7.04 2gjxG1 TYR 78 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 2gjxG1 ILE 79 H -0.06 0.24 0.11 -0.55 8.25 7.99 2gjxG1 ILE 79 HA -0.39 0.21 1.02 -0.75 4.18 4.27 2gjxG1 ILE 79 HB -0.36 -0.03 0.16 -0.04 1.89 1.61 2gjxG1 ILE 79 HG12 -0.23 0.01 -0.11 -0.04 1.49 1.12 2gjxG1 ILE 79 HG13 -0.00 -0.04 -0.17 -0.04 1.21 0.95 2gjxG1 ILE 79 HG23 -1.26 0.01 -0.10 -0.04 0.93 -0.45 2gjxG1 ILE 79 HD13 0.08 0.04 -0.07 -0.04 0.88 0.89 2gjxG1 SER 80 H -0.22 0.44 0.17 -0.55 8.46 8.31 2gjxG1 SER 80 HA 0.11 0.15 0.83 -0.75 4.49 4.83 2gjxG1 SER 80 HB2 0.04 -0.03 0.08 -0.04 3.95 4.01 2gjxG1 SER 80 HB3 0.00 0.03 -0.19 -0.04 3.93 3.74 2gjxG1 HIS 81 H 0.14 0.09 0.16 -0.55 8.41 8.25 2gjxG1 HIS 81 HA 0.10 0.19 0.75 -0.75 4.63 4.92 2gjxG1 HIS 81 HB2 0.02 -0.08 0.13 -0.04 3.26 3.29 2gjxG1 HIS 81 HB3 0.02 0.13 0.22 -0.04 3.20 3.53 2gjxG1 HIS 81 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 2gjxG1 HIS 81 HE1 -0.25 0.02 -0.18 -0.04 7.75 7.30 2gjxG1 SER 82 H 0.09 0.35 0.14 -0.55 8.46 8.49 2gjxG1 SER 82 HA 0.02 0.17 0.50 -0.75 4.49 4.42 2gjxG1 SER 82 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 2gjxG1 SER 82 HB3 0.01 0.02 -0.11 -0.04 3.93 3.82 2gjxG1 PRO 83 HA 0.01 0.08 0.37 -0.51 4.44 4.39 2gjxG1 PRO 83 HB2 0.00 0.02 -0.02 -0.04 2.28 2.23 2gjxG1 PRO 83 HB3 -0.00 0.02 0.12 -0.04 2.02 2.13 2gjxG1 PRO 83 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 2gjxG1 PRO 83 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2gjxG1 PRO 83 HD2 0.01 0.07 0.16 -0.04 3.68 3.87 2gjxG1 PRO 83 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 2gjxG1 ASN 84 H 0.01 -0.04 -0.83 -0.55 8.53 7.13 2gjxG1 ASN 84 HA -0.00 0.25 0.85 -0.75 4.76 5.10 2gjxG1 ASN 84 HB2 0.00 0.02 0.15 -0.04 2.88 3.01 2gjxG1 ASN 84 HB3 0.00 0.03 -0.07 -0.04 2.79 2.71 2gjxG1 ASN 84 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 2gjxG1 ASN 84 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 2gjxG1 SER 85 H 0.01 0.36 -0.05 -0.55 8.46 8.24 2gjxG1 SER 85 HA 0.01 0.19 0.89 -0.75 4.49 4.83 2gjxG1 SER 85 HB2 0.06 -0.05 0.31 -0.04 3.95 4.23 2gjxG1 SER 85 HB3 0.04 0.17 0.20 -0.04 3.93 4.30 2gjxG1 THR 86 H -0.01 0.38 0.30 -0.55 8.28 8.40 2gjxG1 THR 86 HA -0.03 0.16 0.74 -0.75 4.39 4.50 2gjxG1 THR 86 HB -0.03 -0.21 0.23 -0.04 4.32 4.27 2gjxG1 THR 86 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.15 2gjxG1 ALA 87 H -0.05 0.17 -0.37 -0.55 8.40 7.59 2gjxG1 ALA 87 HA -0.13 0.04 0.63 -0.75 4.34 4.13 2gjxG1 ALA 87 HB3 -0.10 0.01 0.02 -0.04 1.41 1.29 2gjxG1 GLY 88 H -0.23 0.06 0.10 -0.55 8.43 7.81 2gjxG1 GLY 88 HA2 -0.70 0.28 0.87 -0.51 4.01 3.95 2gjxG1 GLY 88 HA3 -0.27 0.07 0.38 -0.51 4.01 3.68 2gjxG1 PRO 89 HA -0.05 0.14 0.41 -0.51 4.44 4.43 2gjxG1 PRO 89 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.20 2gjxG1 PRO 89 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 2gjxG1 PRO 89 HG2 -0.02 0.07 0.09 -0.04 2.03 2.12 2gjxG1 PRO 89 HG3 0.06 0.07 0.12 -0.04 2.03 2.23 2gjxG1 PRO 89 HD2 -0.12 0.10 0.20 -0.04 3.68 3.82 2gjxG1 PRO 89 HD3 -0.16 0.16 0.23 -0.04 3.65 3.85 2gjxG1 SER 90 H -0.16 -0.04 -0.65 -0.55 8.46 7.06 2gjxG1 SER 90 HA -0.07 0.13 0.43 -0.75 4.49 4.22 2gjxG1 SER 90 HB2 -0.08 0.01 0.04 -0.04 3.95 3.88 2gjxG1 SER 90 HB3 -0.11 -0.07 -0.00 -0.04 3.93 3.70 2gjxG1 CYS 91 H -0.18 0.57 -0.23 -0.55 8.50 8.11 2gjxG1 CYS 91 HA -0.11 0.03 0.59 -0.75 4.58 4.34 2gjxG1 CYS 91 HB2 -0.16 -0.06 0.09 -0.04 2.97 2.80 2gjxG1 CYS 91 HB3 -0.17 0.16 0.13 -0.04 2.97 3.05 2gjxG1 THR 92 H -0.08 0.19 0.19 -0.55 8.28 8.03 2gjxG1 THR 92 HA -0.06 0.13 0.37 -0.75 4.39 4.07 2gjxG1 THR 92 HB -0.06 -0.01 0.12 -0.04 4.32 4.33 2gjxG1 THR 92 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 2gjxG1 LEU 93 H -0.09 0.09 -0.03 -0.55 8.37 7.79 2gjxG1 LEU 93 HA -0.05 0.11 0.38 -0.75 4.35 4.04 2gjxG1 LEU 93 HB2 -0.10 0.09 0.16 -0.04 1.64 1.76 2gjxG1 LEU 93 HB3 -0.14 -0.13 0.09 -0.04 1.64 1.43 2gjxG1 LEU 93 HG -0.00 0.02 0.08 -0.04 1.64 1.70 2gjxG1 LEU 93 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 2gjxG1 LEU 93 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 2gjxG1 LEU 94 H -0.14 0.01 -0.27 -0.55 8.37 7.43 2gjxG1 LEU 94 HA -0.15 0.12 0.38 -0.75 4.35 3.95 2gjxG1 LEU 94 HB2 -0.15 -0.01 0.03 -0.04 1.64 1.47 2gjxG1 LEU 94 HB3 -0.63 0.05 -0.12 -0.04 1.64 0.89 2gjxG1 LEU 94 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 2gjxG1 LEU 94 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 2gjxG1 LEU 94 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 2gjxG1 GLU 95 H -0.20 0.41 -0.14 -0.55 8.60 8.12 2gjxG1 GLU 95 HA -0.30 0.01 0.37 -0.75 4.29 3.61 2gjxG1 GLU 95 HB2 -0.08 0.09 0.15 -0.04 2.09 2.21 2gjxG1 GLU 95 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.90 2gjxG1 GLU 95 HG2 -0.10 0.09 0.09 -0.04 2.34 2.38 2gjxG1 GLU 95 HG3 -0.05 0.09 0.05 -0.04 2.34 2.39 2gjxG1 GLU 96 H -0.06 0.49 -0.25 -0.55 8.60 8.23 2gjxG1 GLU 96 HA 0.02 0.01 0.51 -0.75 4.29 4.07 2gjxG1 GLU 96 HB2 -0.01 0.15 0.18 -0.04 2.09 2.37 2gjxG1 GLU 96 HB3 0.01 -0.00 -0.00 -0.04 1.99 1.95 2gjxG1 GLU 96 HG2 -0.02 0.03 0.04 -0.04 2.34 2.36 2gjxG1 GLU 96 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.25 2gjxG1 ALA 97 H 0.05 0.55 0.03 -0.55 8.40 8.48 2gjxG1 ALA 97 HA 0.23 0.03 0.43 -0.75 4.34 4.28 2gjxG1 ALA 97 HB3 0.22 0.03 0.11 -0.04 1.41 1.74 2gjxG1 PHE 98 H 0.31 0.70 -0.15 -0.55 8.34 8.65 2gjxG1 PHE 98 HA 0.09 0.00 0.37 -0.75 4.62 4.33 2gjxG1 PHE 98 HB2 0.01 0.13 0.16 -0.04 3.15 3.41 2gjxG1 PHE 98 HB3 0.01 -0.01 0.00 -0.04 3.06 3.02 2gjxG1 PHE 98 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 2gjxG1 PHE 98 HE2 -0.36 -0.11 -0.20 -0.04 7.38 6.66 2gjxG1 PHE 98 HZ -0.40 -0.05 -0.18 -0.04 7.32 6.65 2gjxG1 ARG 99 H 0.19 0.46 -0.09 -0.55 8.46 8.47 2gjxG1 ARG 99 HA 0.11 0.01 0.45 -0.75 4.34 4.16 2gjxG1 ARG 99 HB2 0.06 -0.01 0.16 -0.04 1.90 2.08 2gjxG1 ARG 99 HB3 0.06 0.10 0.18 -0.04 1.80 2.10 2gjxG1 ARG 99 HG2 0.02 0.01 -0.15 -0.04 1.67 1.52 2gjxG1 ARG 99 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2gjxG1 ARG 99 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 2gjxG1 ARG 99 HD3 0.01 -0.03 0.02 -0.04 3.22 3.19 2gjxG1 ARG 100 H 0.12 0.64 -0.13 -0.55 8.46 8.54 2gjxG1 ARG 100 HA -0.08 -0.02 0.41 -0.75 4.34 3.90 2gjxG1 ARG 100 HB2 0.02 -0.00 0.08 -0.04 1.90 1.96 2gjxG1 ARG 100 HB3 0.10 0.07 0.18 -0.04 1.80 2.11 2gjxG1 ARG 100 HG2 -0.03 0.03 -0.18 -0.04 1.67 1.45 2gjxG1 ARG 100 HG3 -0.11 -0.06 0.03 -0.04 1.67 1.48 2gjxG1 ARG 100 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2gjxG1 ARG 100 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.04 2gjxG1 TYR 101 H 0.33 0.76 -0.03 -0.55 8.29 8.80 2gjxG1 TYR 101 HA 0.33 0.05 0.51 -0.75 4.56 4.69 2gjxG1 TYR 101 HB2 0.15 0.14 0.09 -0.04 3.06 3.39 2gjxG1 TYR 101 HB3 0.14 -0.02 -0.02 -0.04 2.98 3.04 2gjxG1 TYR 101 HD2 0.16 0.07 -0.01 -0.04 7.15 7.33 2gjxG1 TYR 101 HE2 0.07 0.03 -0.04 -0.04 6.85 6.86 2gjxG1 HIS 102 H 0.27 0.41 -0.29 -0.55 8.41 8.26 2gjxG1 HIS 102 HA 0.18 0.02 0.43 -0.75 4.63 4.50 2gjxG1 HIS 102 HB2 0.16 0.09 0.15 -0.04 3.26 3.62 2gjxG1 HIS 102 HB3 0.10 0.11 0.12 -0.04 3.20 3.50 2gjxG1 HIS 102 HD2 0.09 -0.01 -0.13 -0.04 6.97 6.87 2gjxG1 HIS 102 HE1 0.17 0.18 0.11 -0.04 7.75 8.17 2gjxG1 GLY 103 H 0.03 0.35 -0.37 -0.55 8.43 7.88 2gjxG1 GLY 103 HA2 0.05 0.04 0.54 -0.51 4.01 4.13 2gjxG1 GLY 103 HA3 -0.12 0.06 0.29 -0.51 4.01 3.73 2gjxG1 TYR 104 H -0.12 0.21 -0.12 -0.55 8.29 7.71 2gjxG1 TYR 104 HA -0.10 0.05 0.41 -0.75 4.56 4.17 2gjxG1 TYR 104 HB2 -0.03 0.04 0.10 -0.04 3.06 3.13 2gjxG1 TYR 104 HB3 -0.14 0.04 -0.01 -0.04 2.98 2.83 2gjxG1 TYR 104 HD2 -0.40 -0.01 -0.05 -0.04 7.15 6.64 2gjxG1 TYR 104 HE2 -0.14 -0.02 -0.05 -0.04 6.85 6.60 2gjxG1 ILE 105 H -0.06 0.29 -0.34 -0.55 8.25 7.60 2gjxG1 ILE 105 HA -0.23 0.19 0.44 -0.75 4.18 3.82 2gjxG1 ILE 105 HB -0.67 0.02 0.08 -0.04 1.89 1.27 2gjxG1 ILE 105 HG12 -0.18 0.00 -0.01 -0.04 1.49 1.26 2gjxG1 ILE 105 HG13 0.02 0.24 0.04 -0.04 1.21 1.47 2gjxG1 ILE 105 HG23 -1.21 -0.02 -0.19 -0.04 0.93 -0.53 2gjxG1 ILE 105 HD13 0.06 -0.05 -0.15 -0.04 0.88 0.70 2gjxG1 PHE 106 H -0.21 0.20 -0.17 -0.55 8.34 7.61 2gjxG1 PHE 106 HA -0.28 0.15 0.75 -0.75 4.62 4.48 2gjxG1 PHE 106 HB2 -0.29 0.05 0.16 -0.04 3.15 3.03 2gjxG1 PHE 106 HB3 -0.46 -0.10 0.01 -0.04 3.06 2.47 2gjxG1 PHE 106 HD2 -1.88 0.17 0.05 -0.04 7.28 5.58 2gjxG1 PHE 106 HE2 -0.79 -0.03 -0.11 -0.04 7.38 6.42 2gjxG1 PHE 106 HZ -0.84 -0.03 -0.21 -0.04 7.32 6.20 2gjxG1 GLY 107 H 0.09 0.20 0.06 -0.55 8.43 8.23 2gjxG1 GLY 107 HA2 0.03 0.19 0.17 -0.51 4.01 3.89 2gjxG1 GLY 107 HA3 0.09 0.19 0.70 -0.51 4.01 4.48 2gjxG1 THR 122 HA 0.04 -0.06 0.20 -0.75 4.39 3.82 2gjxG1 THR 122 HB 0.06 0.17 0.20 -0.04 4.32 4.71 2gjxG1 THR 122 HG23 0.03 -0.03 0.06 -0.04 1.22 1.24 2gjxG1 GLN 123 H 0.05 0.29 0.11 -0.55 8.47 8.38 2gjxG1 GLN 123 HA 0.11 0.08 0.80 -0.75 4.36 4.59 2gjxG1 GLN 123 HB2 0.04 -0.00 -0.10 -0.04 2.15 2.04 2gjxG1 GLN 123 HB3 0.05 -0.08 0.06 -0.04 2.02 2.00 2gjxG1 GLN 123 HG2 0.10 0.10 -0.38 -0.04 2.40 2.18 2gjxG1 GLN 123 HG3 0.11 0.05 -0.09 -0.04 2.39 2.41 2gjxG1 GLN 123 HE21 0.04 -0.08 -0.07 -0.04 6.97 6.82 2gjxG1 GLN 123 HE22 0.07 0.03 -0.13 -0.04 7.69 7.62 2gjxG1 VAL 124 H 0.13 0.33 0.14 -0.55 8.24 8.29 2gjxG1 VAL 124 HA 0.14 0.11 0.50 -0.75 4.13 4.12 2gjxG1 VAL 124 HB 0.24 0.00 -0.01 -0.04 2.12 2.31 2gjxG1 VAL 124 HG13 0.37 -0.05 -0.18 -0.04 0.97 1.07 2gjxG1 VAL 124 HG23 0.14 0.02 -0.11 -0.04 0.95 0.97 2gjxG1 GLN 125 H 0.11 0.39 0.40 -0.55 8.47 8.82 2gjxG1 GLN 125 HA 0.14 0.23 0.97 -0.75 4.36 4.95 2gjxG1 GLN 125 HB2 0.06 0.01 0.21 -0.04 2.15 2.39 2gjxG1 GLN 125 HB3 0.09 -0.05 0.17 -0.04 2.02 2.19 2gjxG1 GLN 125 HG2 0.08 -0.01 -0.02 -0.04 2.40 2.41 2gjxG1 GLN 125 HG3 0.07 0.25 0.08 -0.04 2.39 2.74 2gjxG1 GLN 125 HE21 0.03 -0.09 0.03 -0.04 6.97 6.90 2gjxG1 GLN 125 HE22 0.04 0.07 0.05 -0.04 7.69 7.81 2gjxG1 GLN 126 H 0.03 0.14 0.25 -0.55 8.47 8.35 2gjxG1 GLN 126 HA -0.43 0.17 0.84 -0.75 4.36 4.18 2gjxG1 GLN 126 HB2 -0.01 0.10 -0.15 -0.04 2.15 2.06 2gjxG1 GLN 126 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.85 2gjxG1 GLN 126 HG2 -0.10 -0.08 -0.31 -0.04 2.40 1.87 2gjxG1 GLN 126 HG3 -0.14 0.22 0.04 -0.04 2.39 2.47 2gjxG1 GLN 126 HE21 -0.05 -0.05 -0.08 -0.04 6.97 6.76 2gjxG1 GLN 126 HE22 0.00 0.07 -0.06 -0.04 7.69 7.66 2gjxG1 LEU 127 H -0.41 0.64 0.29 -0.55 8.37 8.35 2gjxG1 LEU 127 HA -0.18 0.23 0.90 -0.75 4.35 4.54 2gjxG1 LEU 127 HB2 -0.24 0.02 -0.12 -0.04 1.64 1.26 2gjxG1 LEU 127 HB3 -0.39 -0.03 0.09 -0.04 1.64 1.26 2gjxG1 LEU 127 HG -0.40 -0.03 -0.37 -0.04 1.64 0.80 2gjxG1 LEU 127 HD13 -0.45 0.02 -0.31 -0.04 0.93 0.15 2gjxG1 LEU 127 HD23 -0.82 0.00 -0.15 -0.04 0.89 -0.12 2gjxG1 LEU 128 H -0.12 0.65 0.21 -0.55 8.37 8.56 2gjxG1 LEU 128 HA -0.11 0.30 0.71 -0.75 4.35 4.49 2gjxG1 LEU 128 HB2 -0.05 0.03 0.17 -0.04 1.64 1.75 2gjxG1 LEU 128 HB3 -0.03 -0.11 -0.07 -0.04 1.64 1.39 2gjxG1 LEU 128 HG -0.06 0.01 -0.11 -0.04 1.64 1.45 2gjxG1 LEU 128 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.81 2gjxG1 LEU 128 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.58 2gjxG1 VAL 129 H -0.06 0.55 0.36 -0.55 8.24 8.54 2gjxG1 VAL 129 HA -0.05 0.31 1.10 -0.75 4.13 4.74 2gjxG1 VAL 129 HB 0.15 -0.07 0.07 -0.04 2.12 2.24 2gjxG1 VAL 129 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.85 2gjxG1 VAL 129 HG23 -0.26 0.05 -0.18 -0.04 0.95 0.52 2gjxG1 SER 130 H 0.01 0.77 0.31 -0.55 8.46 9.00 2gjxG1 SER 130 HA 0.05 0.05 1.00 -0.75 4.49 4.83 2gjxG1 SER 130 HB2 0.02 -0.05 -0.07 -0.04 3.95 3.80 2gjxG1 SER 130 HB3 0.02 -0.00 0.11 -0.04 3.93 4.01 2gjxG1 ILE 131 H 0.03 0.05 0.23 -0.55 8.25 8.02 2gjxG1 ILE 131 HA 0.02 0.38 0.96 -0.75 4.18 4.79 2gjxG1 ILE 131 HB -0.01 -0.26 0.20 -0.04 1.89 1.78 2gjxG1 ILE 131 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.40 2gjxG1 ILE 131 HG13 -0.02 -0.06 -0.07 -0.04 1.21 1.02 2gjxG1 ILE 131 HG23 -0.04 0.07 -0.22 -0.04 0.93 0.70 2gjxG1 ILE 131 HD13 0.00 0.05 -0.27 -0.04 0.88 0.62 2gjxG1 THR 132 H 0.02 0.33 0.09 -0.55 8.28 8.18 2gjxG1 THR 132 HA 0.01 0.04 0.36 -0.75 4.39 4.05 2gjxG1 THR 132 HB 0.02 -0.11 0.11 -0.04 4.32 4.30 2gjxG1 THR 132 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 2gjxG1 LEU 133 H 0.01 0.18 0.21 -0.55 8.37 8.23 2gjxG1 LEU 133 HA 0.01 0.10 0.62 -0.75 4.35 4.33 2gjxG1 LEU 133 HB2 0.02 0.18 -0.00 -0.04 1.64 1.80 2gjxG1 LEU 133 HB3 0.02 -0.13 0.17 -0.04 1.64 1.67 2gjxG1 LEU 133 HG 0.03 -0.10 0.08 -0.04 1.64 1.60 2gjxG1 LEU 133 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 2gjxG1 LEU 133 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2gjxG1 GLN 134 H 0.01 0.09 0.14 -0.55 8.47 8.16 2gjxG1 GLN 134 HA -0.02 0.07 0.53 -0.75 4.36 4.18 2gjxG1 GLN 134 HB2 0.01 0.03 0.19 -0.04 2.15 2.33 2gjxG1 GLN 134 HB3 0.01 0.01 0.20 -0.04 2.02 2.19 2gjxG1 GLN 134 HG2 -0.01 -0.12 -0.01 -0.04 2.40 2.22 2gjxG1 GLN 134 HG3 -0.01 0.05 0.11 -0.04 2.39 2.49 2gjxG1 GLN 134 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 2gjxG1 GLN 134 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.68 2gjxG1 SER 135 H -0.05 0.23 0.25 -0.55 8.46 8.35 2gjxG1 SER 135 HA -0.11 0.07 0.17 -0.75 4.49 3.87 2gjxG1 SER 135 HB2 -0.16 -0.05 0.03 -0.04 3.95 3.73 2gjxG1 SER 135 HB3 -0.09 0.08 0.01 -0.04 3.93 3.90 2gjxG1 GLU 136 H -0.06 0.07 -0.33 -0.55 8.60 7.74 2gjxG1 GLU 136 HA -0.02 -0.01 0.25 -0.75 4.29 3.74 2gjxG1 GLU 136 HB2 0.13 0.01 0.14 -0.04 2.09 2.33 2gjxG1 GLU 136 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 2gjxG1 GLU 136 HG2 -0.06 0.04 -0.51 -0.04 2.34 1.77 2gjxG1 GLU 136 HG3 -0.11 0.01 0.13 -0.04 2.34 2.32 2gjxG1 CYS 137 H -0.14 0.01 -0.23 -0.55 8.50 7.60 2gjxG1 CYS 137 HA -0.33 0.15 0.29 -0.75 4.58 3.94 2gjxG1 CYS 137 HB2 -0.17 0.02 0.05 -0.04 2.97 2.83 2gjxG1 CYS 137 HB3 -0.13 -0.02 0.09 -0.04 2.97 2.87 2gjxG1 ASP 138 H -0.08 0.02 -0.24 -0.55 8.40 7.56 2gjxG1 ASP 138 HA -0.09 0.24 0.87 -0.75 4.63 4.89 2gjxG1 ASP 138 HB2 -0.04 -0.04 0.12 -0.04 2.71 2.71 2gjxG1 ASP 138 HB3 -0.05 0.06 0.20 -0.04 2.70 2.87 2gjxG1 ALA 139 H 0.01 0.42 -0.32 -0.55 8.40 7.97 2gjxG1 ALA 139 HA 0.03 0.14 0.78 -0.75 4.34 4.53 2gjxG1 ALA 139 HB3 0.18 0.02 -0.05 -0.04 1.41 1.52 2gjxG1 PHE 140 H 0.32 0.12 0.12 -0.55 8.34 8.34 2gjxG1 PHE 140 HA 0.18 0.18 0.76 -0.75 4.62 4.98 2gjxG1 PHE 140 HB2 0.07 -0.01 0.07 -0.04 3.15 3.24 2gjxG1 PHE 140 HB3 0.04 0.09 -0.00 -0.04 3.06 3.15 2gjxG1 PHE 140 HD2 0.08 0.03 0.04 -0.04 7.28 7.39 2gjxG1 PHE 140 HE2 0.07 0.00 -0.05 -0.04 7.38 7.36 2gjxG1 PHE 140 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 2gjxG1 PRO 141 HA -0.67 -0.00 0.43 -0.51 4.44 3.69 2gjxG1 PRO 141 HB2 -0.65 0.13 -0.08 -0.04 2.28 1.64 2gjxG1 PRO 141 HB3 -2.16 0.01 0.05 -0.04 2.02 -0.12 2gjxG1 PRO 141 HG2 -0.16 -0.02 -0.24 -0.04 2.03 1.57 2gjxG1 PRO 141 HG3 -0.31 0.03 -0.21 -0.04 2.03 1.51 2gjxG1 PRO 141 HD2 0.19 0.04 0.18 -0.04 3.68 4.05 2gjxG1 PRO 141 HD3 -0.01 0.22 0.22 -0.04 3.65 4.04 2gjxG1 ASN 142 H -0.26 0.09 0.12 -0.55 8.53 7.94 2gjxG1 ASN 142 HA 0.00 0.20 0.71 -0.75 4.76 4.92 2gjxG1 ASN 142 HB2 0.08 -0.19 0.19 -0.04 2.88 2.93 2gjxG1 ASN 142 HB3 0.04 0.16 -0.06 -0.04 2.79 2.89 2gjxG1 ASN 142 HD21 0.08 0.01 -0.05 -0.04 7.03 7.02 2gjxG1 ASN 142 HD22 0.06 0.08 -0.03 -0.04 7.74 7.80 2gjxG1 ILE 143 H 0.13 0.14 0.11 -0.55 8.25 8.09 2gjxG1 ILE 143 HA 0.04 0.20 0.36 -0.75 4.18 4.02 2gjxG1 ILE 143 HB 0.11 -0.02 0.04 -0.04 1.89 1.98 2gjxG1 ILE 143 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 2gjxG1 ILE 143 HG13 0.05 0.04 -0.09 -0.04 1.21 1.17 2gjxG1 ILE 143 HG23 0.19 0.01 -0.02 -0.04 0.93 1.07 2gjxG1 ILE 143 HD13 0.06 0.02 -0.08 -0.04 0.88 0.83 2gjxG1 SER 144 H 0.06 0.00 -0.24 -0.55 8.46 7.74 2gjxG1 SER 144 HA 0.05 0.28 0.71 -0.75 4.49 4.77 2gjxG1 SER 144 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 2gjxG1 SER 144 HB3 0.06 0.02 -0.00 -0.04 3.93 3.97 2gjxG1 SER 145 H -0.02 0.38 -0.49 -0.55 8.46 7.78 2gjxG1 SER 145 HA 0.10 0.01 0.59 -0.75 4.49 4.44 2gjxG1 SER 145 HB2 -0.23 0.20 0.07 -0.04 3.95 3.95 2gjxG1 SER 145 HB3 -0.43 -0.03 -0.04 -0.04 3.93 3.39 2gjxG1 ASP 146 H 0.25 0.09 0.15 -0.55 8.40 8.35 2gjxG1 ASP 146 HA 0.10 0.16 0.64 -0.75 4.63 4.77 2gjxG1 ASP 146 HB2 0.11 0.09 0.12 -0.04 2.71 2.99 2gjxG1 ASP 146 HB3 0.17 -0.10 0.21 -0.04 2.70 2.94 2gjxG1 GLU 147 H 0.11 0.31 0.18 -0.55 8.60 8.65 2gjxG1 GLU 147 HA 0.32 0.02 0.50 -0.75 4.29 4.38 2gjxG1 GLU 147 HB2 0.18 0.05 0.05 -0.04 2.09 2.33 2gjxG1 GLU 147 HB3 0.41 0.08 0.06 -0.04 1.99 2.49 2gjxG1 GLU 147 HG2 0.23 -0.09 -0.22 -0.04 2.34 2.22 2gjxG1 GLU 147 HG3 0.12 0.13 -0.12 -0.04 2.34 2.43 2gjxG1 SER 148 H 0.12 -0.08 -0.17 -0.55 8.46 7.79 2gjxG1 SER 148 HA 0.07 0.27 0.73 -0.75 4.49 4.81 2gjxG1 SER 148 HB2 -0.03 0.09 0.16 -0.04 3.95 4.13 2gjxG1 SER 148 HB3 -0.04 0.02 0.17 -0.04 3.93 4.04 2gjxG1 TYR 149 H -0.18 0.68 0.45 -0.55 8.29 8.69 2gjxG1 TYR 149 HA 0.05 -0.03 0.73 -0.75 4.56 4.55 2gjxG1 TYR 149 HB2 0.06 0.06 0.08 -0.04 3.06 3.21 2gjxG1 TYR 149 HB3 0.10 0.06 -0.26 -0.04 2.98 2.83 2gjxG1 TYR 149 HD2 0.15 0.08 -0.24 -0.04 7.15 7.10 2gjxG1 TYR 149 HE2 0.26 0.03 -0.15 -0.04 6.85 6.94 2gjxG1 THR 150 H 0.19 0.82 0.41 -0.55 8.28 9.15 2gjxG1 THR 150 HA 0.01 0.31 1.09 -0.75 4.39 5.05 2gjxG1 THR 150 HB 0.03 -0.00 0.03 -0.04 4.32 4.34 2gjxG1 THR 150 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 2gjxG1 LEU 151 H 0.11 0.67 0.35 -0.55 8.37 8.96 2gjxG1 LEU 151 HA 0.09 0.22 1.23 -0.75 4.35 5.14 2gjxG1 LEU 151 HB2 0.25 0.01 -0.05 -0.04 1.64 1.81 2gjxG1 LEU 151 HB3 0.20 -0.07 0.18 -0.04 1.64 1.91 2gjxG1 LEU 151 HG 0.16 -0.03 -0.27 -0.04 1.64 1.46 2gjxG1 LEU 151 HD13 -0.05 0.06 -0.04 -0.04 0.93 0.86 2gjxG1 LEU 151 HD23 0.29 0.02 -0.11 -0.04 0.89 1.05 2gjxG1 LEU 152 H 0.04 0.60 0.34 -0.55 8.37 8.80 2gjxG1 LEU 152 HA 0.06 0.14 1.00 -0.75 4.35 4.79 2gjxG1 LEU 152 HB2 0.02 -0.05 0.24 -0.04 1.64 1.82 2gjxG1 LEU 152 HB3 0.03 -0.00 0.06 -0.04 1.64 1.69 2gjxG1 LEU 152 HG 0.03 -0.03 -0.12 -0.04 1.64 1.48 2gjxG1 LEU 152 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2gjxG1 LEU 152 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2gjxG1 VAL 153 H 0.07 0.58 0.30 -0.55 8.24 8.65 2gjxG1 VAL 153 HA 0.11 0.12 0.99 -0.75 4.13 4.60 2gjxG1 VAL 153 HB 0.09 -0.43 0.42 -0.04 2.12 2.17 2gjxG1 VAL 153 HG13 0.14 0.06 -0.07 -0.04 0.97 1.06 2gjxG1 VAL 153 HG23 0.18 0.05 -0.13 -0.04 0.95 1.00 2gjxG1 LYS 154 H 0.05 0.14 -0.06 -0.55 8.42 8.00 2gjxG1 LYS 154 HA 0.05 0.07 0.50 -0.75 4.32 4.19 2gjxG1 LYS 154 HB2 0.04 0.32 -0.03 -0.04 1.87 2.15 2gjxG1 LYS 154 HB3 0.03 -0.14 0.13 -0.04 1.79 1.78 2gjxG1 LYS 154 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 2gjxG1 LYS 154 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 2gjxG1 LYS 154 HD2 0.02 0.18 0.07 -0.04 1.69 1.92 2gjxG1 LYS 154 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 2gjxG1 LYS 154 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2gjxG1 LYS 154 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2gjxG1 GLU 155 H 0.04 0.05 0.11 -0.55 8.60 8.26 2gjxG1 GLU 155 HA 0.07 0.22 0.52 -0.75 4.29 4.34 2gjxG1 GLU 155 HB2 0.05 0.02 0.06 -0.04 2.09 2.18 2gjxG1 GLU 155 HB3 0.04 -0.00 0.05 -0.04 1.99 2.03 2gjxG1 GLU 155 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 2gjxG1 GLU 155 HG3 0.03 -0.07 0.11 -0.04 2.34 2.37 2gjxG1 PRO 156 HA 0.05 0.32 0.86 -0.51 4.44 5.16 2gjxG1 PRO 156 HB2 0.03 0.02 0.02 -0.04 2.28 2.30 2gjxG1 PRO 156 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 2gjxG1 PRO 156 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 2gjxG1 PRO 156 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2gjxG1 PRO 156 HD2 0.03 0.04 0.08 -0.04 3.68 3.79 2gjxG1 PRO 156 HD3 0.03 -0.06 0.22 -0.04 3.65 3.80 2gjxG1 VAL 157 H 0.03 0.12 -0.01 -0.55 8.24 7.83 2gjxG1 VAL 157 HA 0.02 0.17 0.99 -0.75 4.13 4.56 2gjxG1 VAL 157 HB 0.01 -0.08 0.09 -0.04 2.12 2.09 2gjxG1 VAL 157 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 2gjxG1 VAL 157 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 2gjxG1 ALA 158 H 0.03 0.51 0.28 -0.55 8.40 8.67 2gjxG1 ALA 158 HA 0.03 -0.11 0.75 -0.75 4.34 4.25 2gjxG1 ALA 158 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 2gjxG1 VAL 159 H -0.01 0.80 0.48 -0.55 8.24 8.97 2gjxG1 VAL 159 HA -0.06 0.19 1.11 -0.75 4.13 4.61 2gjxG1 VAL 159 HB 0.00 -0.07 0.15 -0.04 2.12 2.16 2gjxG1 VAL 159 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2gjxG1 VAL 159 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.78 2gjxG1 LEU 160 H -0.06 0.57 0.31 -0.55 8.37 8.64 2gjxG1 LEU 160 HA 0.00 0.21 1.09 -0.75 4.35 4.90 2gjxG1 LEU 160 HB2 -0.16 0.03 -0.10 -0.04 1.64 1.38 2gjxG1 LEU 160 HB3 -0.13 0.03 0.15 -0.04 1.64 1.65 2gjxG1 LEU 160 HG -0.03 -0.07 -0.24 -0.04 1.64 1.26 2gjxG1 LEU 160 HD13 0.00 0.07 -0.05 -0.04 0.93 0.90 2gjxG1 LEU 160 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 2gjxG1 LYS 161 H 0.06 0.57 0.36 -0.55 8.42 8.85 2gjxG1 LYS 161 HA 0.03 0.31 1.12 -0.75 4.32 5.03 2gjxG1 LYS 161 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 2gjxG1 LYS 161 HB3 0.04 -0.04 0.05 -0.04 1.79 1.79 2gjxG1 LYS 161 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 2gjxG1 LYS 161 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.26 2gjxG1 LYS 161 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2gjxG1 LYS 161 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 2gjxG1 LYS 161 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.90 2gjxG1 LYS 161 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2gjxG1 ALA 162 H 0.05 0.42 0.33 -0.55 8.40 8.65 2gjxG1 ALA 162 HA 0.11 0.04 0.64 -0.75 4.34 4.38 2gjxG1 ALA 162 HB3 0.11 0.05 -0.11 -0.04 1.41 1.42 2gjxG1 ASN 163 H 0.07 0.25 0.13 -0.55 8.53 8.44 2gjxG1 ASN 163 HA 0.03 -0.14 0.51 -0.75 4.76 4.40 2gjxG1 ASN 163 HB2 0.07 0.04 0.16 -0.04 2.88 3.11 2gjxG1 ASN 163 HB3 0.05 0.01 0.04 -0.04 2.79 2.85 2gjxG1 ASN 163 HD21 0.03 0.03 -0.00 -0.04 7.03 7.04 2gjxG1 ASN 163 HD22 0.05 0.02 0.03 -0.04 7.74 7.79 2gjxG1 ARG 164 H 0.08 0.16 -0.01 -0.55 8.46 8.14 2gjxG1 ARG 164 HA -0.04 0.27 0.77 -0.75 4.34 4.58 2gjxG1 ARG 164 HB2 0.19 0.19 0.14 -0.04 1.90 2.39 2gjxG1 ARG 164 HB3 -0.06 0.01 0.15 -0.04 1.80 1.87 2gjxG1 ARG 164 HG2 0.12 -0.12 -0.10 -0.04 1.67 1.52 2gjxG1 ARG 164 HG3 0.24 -0.07 0.08 -0.04 1.67 1.88 2gjxG1 ARG 164 HD2 0.07 0.11 -0.06 -0.04 3.22 3.30 2gjxG1 ARG 164 HD3 0.04 0.10 -0.34 -0.04 3.22 2.98 2gjxG1 VAL 165 H -0.44 0.46 0.18 -0.55 8.24 7.89 2gjxG1 VAL 165 HA -0.19 0.05 0.42 -0.75 4.13 3.66 2gjxG1 VAL 165 HB -0.40 -0.05 0.07 -0.04 2.12 1.70 2gjxG1 VAL 165 HG13 -1.55 0.06 -0.02 -0.04 0.97 -0.58 2gjxG1 VAL 165 HG23 -0.32 -0.00 -0.06 -0.04 0.95 0.52 2gjxG1 TRP 166 H -0.61 0.08 -0.15 -0.55 7.97 6.74 2gjxG1 TRP 166 HA 0.06 0.14 0.32 -0.75 4.62 4.39 2gjxG1 TRP 166 HB2 0.09 0.12 -0.15 -0.04 3.23 3.25 2gjxG1 TRP 166 HB3 0.10 0.14 -0.01 -0.04 3.23 3.42 2gjxG1 TRP 166 HD1 0.06 -0.06 0.00 -0.04 7.22 7.19 2gjxG1 TRP 166 HE1 0.05 -0.01 -0.00 -0.04 10.20 10.20 2gjxG1 TRP 166 HE3 0.05 0.05 -0.01 -0.04 7.59 7.64 2gjxG1 TRP 166 HZ2 0.03 -0.00 -0.27 -0.04 7.44 7.16 2gjxG1 TRP 166 HZ3 0.02 0.14 0.08 -0.04 7.13 7.33 2gjxG1 TRP 166 HH2 -0.02 0.38 0.08 -0.04 7.19 7.60 2gjxG1 GLY 167 H 0.19 0.09 -0.33 -0.55 8.43 7.84 2gjxG1 GLY 167 HA2 0.31 0.25 0.28 -0.51 4.01 4.34 2gjxG1 GLY 167 HA3 0.23 0.18 0.10 -0.51 4.01 4.01 2gjxG1 ALA 168 H 0.04 0.24 -0.38 -0.55 8.40 7.75 2gjxG1 ALA 168 HA -0.04 0.03 0.34 -0.75 4.34 3.91 2gjxG1 ALA 168 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2gjxG1 LEU 169 H 0.05 0.33 -0.34 -0.55 8.37 7.86 2gjxG1 LEU 169 HA -0.01 0.01 0.42 -0.75 4.35 4.02 2gjxG1 LEU 169 HB2 0.17 0.20 0.09 -0.04 1.64 2.05 2gjxG1 LEU 169 HB3 0.13 0.08 -0.07 -0.04 1.64 1.73 2gjxG1 LEU 169 HG 0.07 0.02 -0.04 -0.04 1.64 1.65 2gjxG1 LEU 169 HD13 0.29 -0.02 -0.22 -0.04 0.93 0.94 2gjxG1 LEU 169 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 2gjxG1 ARG 170 H 0.02 0.32 -0.20 -0.55 8.46 8.04 2gjxG1 ARG 170 HA -0.12 0.13 0.44 -0.75 4.34 4.04 2gjxG1 ARG 170 HB2 0.09 0.09 0.06 -0.04 1.90 2.09 2gjxG1 ARG 170 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.73 2gjxG1 ARG 170 HG2 0.21 0.13 0.11 -0.04 1.67 2.08 2gjxG1 ARG 170 HG3 0.52 0.02 0.05 -0.04 1.67 2.21 2gjxG1 ARG 170 HD2 -0.24 -0.01 0.02 -0.04 3.22 2.95 2gjxG1 ARG 170 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2gjxG1 GLY 171 H -0.46 0.38 -0.34 -0.55 8.43 7.46 2gjxG1 GLY 171 HA2 -1.10 -0.01 0.29 -0.51 4.01 2.68 2gjxG1 GLY 171 HA3 -0.55 0.03 0.20 -0.51 4.01 3.18 2gjxG1 LEU 172 H -0.31 0.48 -0.24 -0.55 8.37 7.75 2gjxG1 LEU 172 HA -0.20 -0.02 0.32 -0.75 4.35 3.70 2gjxG1 LEU 172 HB2 -0.78 0.17 0.06 -0.04 1.64 1.05 2gjxG1 LEU 172 HB3 -0.74 -0.03 -0.04 -0.04 1.64 0.79 2gjxG1 LEU 172 HG -0.19 0.17 0.04 -0.04 1.64 1.61 2gjxG1 LEU 172 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 2gjxG1 LEU 172 HD23 -0.23 -0.03 -0.10 -0.04 0.89 0.50 2gjxG1 GLU 173 H -0.37 0.33 -0.40 -0.55 8.60 7.62 2gjxG1 GLU 173 HA 0.07 0.02 0.38 -0.75 4.29 4.01 2gjxG1 GLU 173 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 2gjxG1 GLU 173 HB3 -0.11 0.15 0.15 -0.04 1.99 2.13 2gjxG1 GLU 173 HG2 0.03 0.10 0.01 -0.04 2.34 2.45 2gjxG1 GLU 173 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.09 2gjxG1 THR 174 H -0.13 0.46 -0.12 -0.55 8.28 7.95 2gjxG1 THR 174 HA -0.00 0.07 0.35 -0.75 4.39 4.06 2gjxG1 THR 174 HB 0.07 0.04 0.05 -0.04 4.32 4.44 2gjxG1 THR 174 HG23 0.12 -0.03 -0.09 -0.04 1.22 1.17 2gjxG1 PHE 175 H 0.07 0.57 -0.23 -0.55 8.34 8.20 2gjxG1 PHE 175 HA -0.03 -0.04 0.35 -0.75 4.62 4.15 2gjxG1 PHE 175 HB2 -0.06 -0.02 0.00 -0.04 3.15 3.02 2gjxG1 PHE 175 HB3 -0.11 0.12 0.06 -0.04 3.06 3.08 2gjxG1 PHE 175 HD2 -0.03 0.03 -0.15 -0.04 7.28 7.09 2gjxG1 PHE 175 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 2gjxG1 PHE 175 HZ 0.11 -0.03 -0.17 -0.04 7.32 7.20 2gjxG1 SER 176 H 0.03 0.55 -0.26 -0.55 8.46 8.24 2gjxG1 SER 176 HA -0.18 -0.03 0.39 -0.75 4.49 3.91 2gjxG1 SER 176 HB2 0.06 -0.02 -0.09 -0.04 3.95 3.86 2gjxG1 SER 176 HB3 0.22 -0.04 0.05 -0.04 3.93 4.12 2gjxG1 GLN 177 H -0.04 0.31 -0.34 -0.55 8.47 7.84 2gjxG1 GLN 177 HA -0.06 0.09 0.50 -0.75 4.36 4.13 2gjxG1 GLN 177 HB2 -0.01 0.05 0.06 -0.04 2.15 2.21 2gjxG1 GLN 177 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.95 2gjxG1 GLN 177 HG2 0.00 -0.04 0.03 -0.04 2.40 2.34 2gjxG1 GLN 177 HG3 0.00 0.27 0.07 -0.04 2.39 2.69 2gjxG1 GLN 177 HE21 0.07 0.47 0.15 -0.04 6.97 7.62 2gjxG1 GLN 177 HE22 0.09 -0.03 0.03 -0.04 7.69 7.73 2gjxG1 LEU 178 H -0.13 0.25 -0.32 -0.55 8.37 7.62 2gjxG1 LEU 178 HA -0.04 -0.04 0.41 -0.75 4.35 3.92 2gjxG1 LEU 178 HB2 -0.29 0.18 0.15 -0.04 1.64 1.64 2gjxG1 LEU 178 HB3 -0.09 -0.12 -0.02 -0.04 1.64 1.36 2gjxG1 LEU 178 HG -0.01 0.29 -0.01 -0.04 1.64 1.86 2gjxG1 LEU 178 HD13 0.07 -0.04 -0.09 -0.04 0.93 0.83 2gjxG1 LEU 178 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 2gjxG1 VAL 179 H -0.35 0.30 -0.09 -0.55 8.24 7.54 2gjxG1 VAL 179 HA -0.18 0.03 0.44 -0.75 4.13 3.67 2gjxG1 VAL 179 HB -0.37 0.15 0.08 -0.04 2.12 1.94 2gjxG1 VAL 179 HG13 -0.31 -0.03 -0.12 -0.04 0.97 0.48 2gjxG1 VAL 179 HG23 -0.73 0.01 -0.04 -0.04 0.95 0.15 2gjxG1 TYR 180 H -0.24 0.49 0.44 -0.55 8.29 8.42 2gjxG1 TYR 180 HA -0.08 0.20 0.59 -0.75 4.56 4.52 2gjxG1 TYR 180 HB2 -0.09 -0.16 0.21 -0.04 3.06 2.98 2gjxG1 TYR 180 HB3 -0.09 0.24 -0.10 -0.04 2.98 2.98 2gjxG1 TYR 180 HD2 -0.09 0.30 -0.04 -0.04 7.15 7.28 2gjxG1 TYR 180 HE2 -0.06 -0.13 -0.13 -0.04 6.85 6.49 2gjxG1 GLN 181 H 0.09 0.21 0.20 -0.55 8.47 8.43 2gjxG1 GLN 181 HA -0.33 0.33 0.89 -0.75 4.36 4.50 2gjxG1 GLN 181 HB2 -0.14 -0.01 0.11 -0.04 2.15 2.06 2gjxG1 GLN 181 HB3 -0.26 -0.18 -0.05 -0.04 2.02 1.48 2gjxG1 GLN 181 HG2 -1.01 0.12 -0.23 -0.04 2.40 1.24 2gjxG1 GLN 181 HG3 -0.33 0.03 -0.35 -0.04 2.39 1.70 2gjxG1 GLN 181 HE21 -0.17 -0.05 0.04 -0.04 6.97 6.74 2gjxG1 GLN 181 HE22 -1.19 0.06 0.05 -0.04 7.69 6.57 2gjxG1 ASP 182 H -0.19 0.39 0.16 -0.55 8.40 8.21 2gjxG1 ASP 182 HA 0.04 0.20 0.54 -0.75 4.63 4.65 2gjxG1 ASP 182 HB2 0.04 -0.09 0.22 -0.04 2.71 2.83 2gjxG1 ASP 182 HB3 -0.07 0.15 0.12 -0.04 2.70 2.86 2gjxG1 SER 183 H -0.11 0.17 0.16 -0.55 8.46 8.13 2gjxG1 SER 183 HA -0.18 0.18 0.44 -0.75 4.49 4.18 2gjxG1 SER 183 HB2 -0.58 -0.02 0.10 -0.04 3.95 3.41 2gjxG1 SER 183 HB3 -0.39 0.03 0.18 -0.04 3.93 3.70 2gjxG1 TYR 184 H -0.03 -0.11 -0.73 -0.55 8.29 6.87 2gjxG1 TYR 184 HA -0.04 0.26 0.88 -0.75 4.56 4.90 2gjxG1 TYR 184 HB2 -0.05 -0.07 -0.01 -0.04 3.06 2.88 2gjxG1 TYR 184 HB3 -0.03 0.05 0.12 -0.04 2.98 3.07 2gjxG1 TYR 184 HD2 -0.02 -0.00 -0.02 -0.04 7.15 7.07 2gjxG1 TYR 184 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 2gjxG1 GLY 185 H -0.08 0.38 -0.16 -0.55 8.43 8.03 2gjxG1 GLY 185 HA2 -0.21 0.11 0.26 -0.51 4.01 3.66 2gjxG1 GLY 185 HA3 -0.14 0.14 0.52 -0.51 4.01 4.02 2gjxG1 THR 186 H -0.06 -0.14 -0.32 -0.55 8.28 7.21 2gjxG1 THR 186 HA -0.11 0.11 0.48 -0.75 4.39 4.12 2gjxG1 THR 186 HB -0.12 -0.12 0.08 -0.04 4.32 4.12 2gjxG1 THR 186 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.09 2gjxG1 PHE 187 H 0.01 0.15 0.31 -0.55 8.34 8.25 2gjxG1 PHE 187 HA -0.19 0.33 0.69 -0.75 4.62 4.70 2gjxG1 PHE 187 HB2 0.02 0.02 0.32 -0.04 3.15 3.46 2gjxG1 PHE 187 HB3 -0.10 0.04 0.07 -0.04 3.06 3.03 2gjxG1 PHE 187 HD2 -0.06 0.03 0.06 -0.04 7.28 7.28 2gjxG1 PHE 187 HE2 0.00 0.08 0.10 -0.04 7.38 7.52 2gjxG1 PHE 187 HZ 0.10 0.03 0.02 -0.04 7.32 7.43 2gjxG1 THR 188 H -0.39 0.78 0.51 -0.55 8.28 8.63 2gjxG1 THR 188 HA -0.25 0.39 1.06 -0.75 4.39 4.83 2gjxG1 THR 188 HB -0.74 -0.03 -0.06 -0.04 4.32 3.45 2gjxG1 THR 188 HG23 -0.23 -0.02 -0.10 -0.04 1.22 0.83 2gjxG1 ILE 189 H -0.13 0.33 0.28 -0.55 8.25 8.18 2gjxG1 ILE 189 HA -0.02 0.18 0.61 -0.75 4.18 4.19 2gjxG1 ILE 189 HB -0.20 0.05 -0.20 -0.04 1.89 1.50 2gjxG1 ILE 189 HG12 -0.01 0.21 -0.28 -0.04 1.49 1.37 2gjxG1 ILE 189 HG13 -0.08 0.03 -0.15 -0.04 1.21 0.96 2gjxG1 ILE 189 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2gjxG1 ILE 189 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 2gjxG1 ASN 190 H 0.10 0.17 0.05 -0.55 8.53 8.31 2gjxG1 ASN 190 HA 0.05 0.16 0.56 -0.75 4.76 4.78 2gjxG1 ASN 190 HB2 0.06 -0.03 0.08 -0.04 2.88 2.95 2gjxG1 ASN 190 HB3 0.05 0.18 0.01 -0.04 2.79 2.99 2gjxG1 ASN 190 HD21 0.05 -0.09 -0.11 -0.04 7.03 6.83 2gjxG1 ASN 190 HD22 0.04 0.06 -0.19 -0.04 7.74 7.61 2gjxG1 GLU 191 H 0.05 0.57 0.33 -0.55 8.60 9.00 2gjxG1 GLU 191 HA 0.06 0.10 0.53 -0.75 4.29 4.23 2gjxG1 GLU 191 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 2gjxG1 GLU 191 HB3 0.04 -0.19 0.21 -0.04 1.99 2.01 2gjxG1 GLU 191 HG2 0.04 -0.09 -0.15 -0.04 2.34 2.11 2gjxG1 GLU 191 HG3 0.05 0.45 0.13 -0.04 2.34 2.93 2gjxG1 SER 192 H 0.07 0.21 0.35 -0.55 8.46 8.54 2gjxG1 SER 192 HA 0.04 0.24 0.90 -0.75 4.49 4.92 2gjxG1 SER 192 HB2 0.05 0.04 -0.29 -0.04 3.95 3.70 2gjxG1 SER 192 HB3 0.07 0.05 -0.06 -0.04 3.93 3.94 2gjxG1 THR 193 H 0.04 0.26 0.21 -0.55 8.28 8.24 2gjxG1 THR 193 HA 0.06 0.28 0.96 -0.75 4.39 4.94 2gjxG1 THR 193 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 2gjxG1 THR 193 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 2gjxG1 ILE 194 H 0.07 0.56 0.27 -0.55 8.25 8.60 2gjxG1 ILE 194 HA 0.03 0.28 1.14 -0.75 4.18 4.88 2gjxG1 ILE 194 HB 0.14 -0.05 0.14 -0.04 1.89 2.09 2gjxG1 ILE 194 HG12 0.06 0.02 -0.07 -0.04 1.49 1.46 2gjxG1 ILE 194 HG13 0.08 -0.12 -0.35 -0.04 1.21 0.78 2gjxG1 ILE 194 HG23 0.07 0.06 -0.14 -0.04 0.93 0.88 2gjxG1 ILE 194 HD13 0.11 0.02 -0.11 -0.04 0.88 0.86 2gjxG1 ILE 195 H -0.01 0.32 0.19 -0.55 8.25 8.19 2gjxG1 ILE 195 HA -0.09 0.21 1.09 -0.75 4.18 4.63 2gjxG1 ILE 195 HB -0.04 -0.04 0.15 -0.04 1.89 1.92 2gjxG1 ILE 195 HG12 -0.02 -0.00 -0.04 -0.04 1.49 1.38 2gjxG1 ILE 195 HG13 -0.02 0.03 -0.11 -0.04 1.21 1.07 2gjxG1 ILE 195 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.75 2gjxG1 ILE 195 HD13 -0.00 -0.03 -0.20 -0.04 0.88 0.61 2gjxG1 ASP 196 H -0.37 0.66 0.35 -0.55 8.40 8.50 2gjxG1 ASP 196 HA -0.12 0.01 1.07 -0.75 4.63 4.83 2gjxG1 ASP 196 HB2 -0.13 -0.02 -0.23 -0.04 2.71 2.29 2gjxG1 ASP 196 HB3 -0.90 0.08 -0.02 -0.04 2.70 1.82 2gjxG1 SER 197 H -0.24 0.31 0.24 -0.55 8.46 8.23 2gjxG1 SER 197 HA -0.27 0.11 0.51 -0.75 4.49 4.08 2gjxG1 SER 197 HB2 -0.21 0.05 0.07 -0.04 3.95 3.82 2gjxG1 SER 197 HB3 -0.16 -0.05 -0.12 -0.04 3.93 3.56 2gjxG1 PRO 198 HA -1.62 0.16 0.66 -0.51 4.44 3.13 2gjxG1 PRO 198 HB2 -0.29 0.07 -0.09 -0.04 2.28 1.94 2gjxG1 PRO 198 HB3 -0.50 0.15 0.13 -0.04 2.02 1.77 2gjxG1 PRO 198 HG2 -0.15 -0.02 0.05 -0.04 2.03 1.88 2gjxG1 PRO 198 HG3 -0.47 0.12 0.01 -0.04 2.03 1.65 2gjxG1 PRO 198 HD2 -0.28 0.03 0.13 -0.04 3.68 3.53 2gjxG1 PRO 198 HD3 -0.31 0.06 -0.03 -0.04 3.65 3.32 2gjxG1 ARG 199 H -0.47 0.46 0.37 -0.55 8.46 8.26 2gjxG1 ARG 199 HA -0.38 -0.07 0.52 -0.75 4.34 3.66 2gjxG1 ARG 199 HB2 -0.28 0.09 -0.03 -0.04 1.90 1.63 2gjxG1 ARG 199 HB3 -0.24 0.15 -0.12 -0.04 1.80 1.55 2gjxG1 ARG 199 HG2 -1.15 -0.03 -0.10 -0.04 1.67 0.35 2gjxG1 ARG 199 HG3 -0.39 -0.17 0.05 -0.04 1.67 1.11 2gjxG1 ARG 199 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 2gjxG1 ARG 199 HD3 -0.02 0.18 -0.13 -0.04 3.22 3.20 2gjxG1 PHE 200 H -0.05 0.37 0.12 -0.55 8.34 8.22 2gjxG1 PHE 200 HA 0.02 0.12 0.82 -0.75 4.62 4.83 2gjxG1 PHE 200 HB2 0.07 0.11 0.10 -0.04 3.15 3.39 2gjxG1 PHE 200 HB3 0.09 0.09 0.05 -0.04 3.06 3.25 2gjxG1 PHE 200 HD2 0.15 0.09 -0.05 -0.04 7.28 7.43 2gjxG1 PHE 200 HE2 0.24 0.08 -0.03 -0.04 7.38 7.63 2gjxG1 PHE 200 HZ 0.08 -0.12 -0.06 -0.04 7.32 7.18 2gjxG1 SER 201 H 0.19 0.20 0.23 -0.55 8.46 8.54 2gjxG1 SER 201 HA 0.05 0.13 0.60 -0.75 4.49 4.53 2gjxG1 SER 201 HB2 0.05 0.11 0.19 -0.04 3.95 4.26 2gjxG1 SER 201 HB3 0.04 -0.03 0.12 -0.04 3.93 4.02 2gjxG1 HIS 202 H 0.19 0.60 0.10 -0.55 8.41 8.75 2gjxG1 HIS 202 HA 0.01 0.13 0.78 -0.75 4.63 4.80 2gjxG1 HIS 202 HB2 -0.06 -0.01 -0.11 -0.04 3.26 3.04 2gjxG1 HIS 202 HB3 -0.07 -0.06 -0.16 -0.04 3.20 2.87 2gjxG1 HIS 202 HD2 -0.14 0.01 -0.17 -0.04 6.97 6.63 2gjxG1 HIS 202 HE1 0.01 -0.10 -0.30 -0.04 7.75 7.32 2gjxG1 ARG 203 H -0.08 0.25 -0.03 -0.55 8.46 8.05 2gjxG1 ARG 203 HA 0.05 0.25 0.96 -0.75 4.34 4.84 2gjxG1 ARG 203 HB2 0.02 -0.06 0.22 -0.04 1.90 2.04 2gjxG1 ARG 203 HB3 -0.17 0.04 0.06 -0.04 1.80 1.69 2gjxG1 ARG 203 HG2 0.09 -0.02 -0.20 -0.04 1.67 1.49 2gjxG1 ARG 203 HG3 0.11 -0.01 -0.45 -0.04 1.67 1.27 2gjxG1 ARG 203 HD2 0.07 -0.01 -0.13 -0.04 3.22 3.10 2gjxG1 ARG 203 HD3 0.22 0.11 -0.14 -0.04 3.22 3.37 2gjxG1 GLY 204 H 0.11 0.52 0.24 -0.55 8.43 8.75 2gjxG1 GLY 204 HA2 0.09 0.22 1.04 -0.51 4.01 4.85 2gjxG1 GLY 204 HA3 0.01 -0.10 0.25 -0.51 4.01 3.66 2gjxG1 ILE 205 H -0.04 0.57 0.37 -0.55 8.25 8.60 2gjxG1 ILE 205 HA -0.21 0.16 0.88 -0.75 4.18 4.26 2gjxG1 ILE 205 HB -0.23 -0.01 0.08 -0.04 1.89 1.69 2gjxG1 ILE 205 HG12 -0.82 0.01 -0.43 -0.04 1.49 0.20 2gjxG1 ILE 205 HG13 -0.73 0.01 -0.12 -0.04 1.21 0.33 2gjxG1 ILE 205 HG23 -0.34 0.00 -0.23 -0.04 0.93 0.32 2gjxG1 ILE 205 HD13 -0.69 -0.00 0.07 -0.04 0.88 0.22 2gjxG1 LEU 206 H -0.29 0.46 0.12 -0.55 8.37 8.12 2gjxG1 LEU 206 HA -0.20 0.34 0.99 -0.75 4.35 4.73 2gjxG1 LEU 206 HB2 -0.53 -0.01 -0.07 -0.04 1.64 0.99 2gjxG1 LEU 206 HB3 -0.65 -0.17 0.11 -0.04 1.64 0.89 2gjxG1 LEU 206 HG -0.61 0.22 -0.01 -0.04 1.64 1.19 2gjxG1 LEU 206 HD13 -1.15 -0.02 -0.13 -0.04 0.93 -0.41 2gjxG1 LEU 206 HD23 -1.44 -0.04 -0.46 -0.04 0.89 -1.09 2gjxG1 ILE 207 H -0.19 0.47 0.23 -0.55 8.25 8.21 2gjxG1 ILE 207 HA -0.27 0.26 0.91 -0.75 4.18 4.33 2gjxG1 ILE 207 HB -0.21 0.00 -0.08 -0.04 1.89 1.57 2gjxG1 ILE 207 HG12 -0.28 0.06 -0.08 -0.04 1.49 1.16 2gjxG1 ILE 207 HG13 -0.28 -0.10 -0.21 -0.04 1.21 0.58 2gjxG1 ILE 207 HG23 -0.23 0.03 -0.25 -0.04 0.93 0.44 2gjxG1 ILE 207 HD13 -0.69 0.01 -0.15 -0.04 0.88 0.01 2gjxG1 ASP 208 H -0.12 0.33 0.11 -0.55 8.40 8.18 2gjxG1 ASP 208 HA 0.10 0.30 1.00 -0.75 4.63 5.28 2gjxG1 ASP 208 HB2 -0.11 0.02 0.05 -0.04 2.71 2.63 2gjxG1 ASP 208 HB3 0.04 0.09 0.29 -0.04 2.70 3.07 2gjxG1 THR 209 H 0.25 0.47 0.07 -0.55 8.28 8.53 2gjxG1 THR 209 HA 0.21 0.46 0.91 -0.75 4.39 5.22 2gjxG1 THR 209 HB 0.52 -0.09 0.19 -0.04 4.32 4.89 2gjxG1 THR 209 HG23 0.09 -0.00 -0.21 -0.04 1.22 1.06 2gjxG1 SER 210 H 0.21 -0.10 -0.20 -0.55 8.46 7.82 2gjxG1 SER 210 HA 0.12 0.30 0.83 -0.75 4.49 4.98 2gjxG1 SER 210 HB2 0.12 0.15 -0.26 -0.04 3.95 3.92 2gjxG1 SER 210 HB3 0.19 -0.12 -0.14 -0.04 3.93 3.82 2gjxG1 ARG 211 H 0.14 -0.03 -0.04 -0.55 8.46 7.98 2gjxG1 ARG 211 HA 0.03 0.06 0.46 -0.75 4.34 4.14 2gjxG1 ARG 211 HB2 0.10 -0.11 -0.11 -0.04 1.90 1.75 2gjxG1 ARG 211 HB3 -0.04 0.25 -0.34 -0.04 1.80 1.63 2gjxG1 ARG 211 HG2 0.03 -0.10 -0.11 -0.04 1.67 1.45 2gjxG1 ARG 211 HG3 -0.01 0.07 -0.03 -0.04 1.67 1.67 2gjxG1 ARG 211 HD2 0.08 -0.04 -0.11 -0.04 3.22 3.11 2gjxG1 ARG 211 HD3 0.13 -0.07 0.01 -0.04 3.22 3.25 2gjxG1 HIS 212 H 0.22 0.03 -0.41 -0.55 8.41 7.71 2gjxG1 HIS 212 HA 0.23 0.09 0.40 -0.75 4.63 4.60 2gjxG1 HIS 212 HB2 0.08 0.16 0.09 -0.04 3.26 3.55 2gjxG1 HIS 212 HB3 0.09 -0.08 -0.03 -0.04 3.20 3.14 2gjxG1 HIS 212 HD2 -0.02 -0.08 0.04 -0.04 6.97 6.86 2gjxG1 HIS 212 HE1 -0.06 0.10 -0.13 -0.04 7.75 7.63 2gjxG1 TYR 213 H 0.51 0.12 -0.01 -0.55 8.29 8.36 2gjxG1 TYR 213 HA 0.27 0.18 0.47 -0.75 4.56 4.72 2gjxG1 TYR 213 HB2 0.39 0.06 0.08 -0.04 3.06 3.54 2gjxG1 TYR 213 HB3 0.55 -0.05 0.09 -0.04 2.98 3.53 2gjxG1 TYR 213 HD2 -0.06 0.03 -0.17 -0.04 7.15 6.91 2gjxG1 TYR 213 HE2 -0.68 -0.03 -0.26 -0.04 6.85 5.84 2gjxG1 LEU 214 H -0.21 0.19 0.17 -0.55 8.37 7.98 2gjxG1 LEU 214 HA -0.10 0.15 0.93 -0.75 4.35 4.57 2gjxG1 LEU 214 HB2 -0.06 -0.03 0.02 -0.04 1.64 1.53 2gjxG1 LEU 214 HB3 -0.10 0.00 -0.08 -0.04 1.64 1.41 2gjxG1 LEU 214 HG 0.05 0.23 -0.10 -0.04 1.64 1.78 2gjxG1 LEU 214 HD13 -0.08 -0.01 -0.18 -0.04 0.93 0.62 2gjxG1 LEU 214 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.69 2gjxG1 PRO 215 HA -0.06 0.10 0.48 -0.51 4.44 4.45 2gjxG1 PRO 215 HB2 -0.03 -0.14 0.09 -0.04 2.28 2.17 2gjxG1 PRO 215 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 2gjxG1 PRO 215 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 2gjxG1 PRO 215 HG3 0.05 0.11 0.08 -0.04 2.03 2.22 2gjxG1 PRO 215 HD2 -0.05 0.05 0.23 -0.04 3.68 3.87 2gjxG1 PRO 215 HD3 -0.03 0.29 0.24 -0.04 3.65 4.11 2gjxG1 VAL 216 H 0.07 0.21 0.21 -0.55 8.24 8.18 2gjxG1 VAL 216 HA -0.00 0.11 0.38 -0.75 4.13 3.86 2gjxG1 VAL 216 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 2gjxG1 VAL 216 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 2gjxG1 VAL 216 HG23 0.25 0.01 0.13 -0.04 0.95 1.30 2gjxG1 LYS 217 H -0.02 0.03 -0.39 -0.55 8.42 7.48 2gjxG1 LYS 217 HA -0.08 0.11 0.29 -0.75 4.32 3.88 2gjxG1 LYS 217 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 2gjxG1 LYS 217 HB3 -0.03 0.01 0.00 -0.04 1.79 1.73 2gjxG1 LYS 217 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 2gjxG1 LYS 217 HG3 -0.04 0.05 -0.02 -0.04 1.46 1.41 2gjxG1 LYS 217 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 2gjxG1 LYS 217 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2gjxG1 LYS 217 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2gjxG1 LYS 217 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.97 2gjxG1 ILE 218 H -0.06 0.28 -0.20 -0.55 8.25 7.72 2gjxG1 ILE 218 HA -0.05 0.13 0.42 -0.75 4.18 3.93 2gjxG1 ILE 218 HB -0.04 -0.03 0.09 -0.04 1.89 1.87 2gjxG1 ILE 218 HG12 -0.03 -0.00 -0.03 -0.04 1.49 1.38 2gjxG1 ILE 218 HG13 -0.02 0.06 0.05 -0.04 1.21 1.26 2gjxG1 ILE 218 HG23 -0.09 0.08 -0.16 -0.04 0.93 0.73 2gjxG1 ILE 218 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.80 2gjxG1 ILE 219 H -0.14 0.30 -0.30 -0.55 8.25 7.56 2gjxG1 ILE 219 HA -0.21 0.06 0.42 -0.75 4.18 3.69 2gjxG1 ILE 219 HB -0.26 0.11 0.11 -0.04 1.89 1.81 2gjxG1 ILE 219 HG12 -0.39 -0.03 -0.12 -0.04 1.49 0.91 2gjxG1 ILE 219 HG13 -0.21 0.08 -0.16 -0.04 1.21 0.88 2gjxG1 ILE 219 HG23 -0.54 0.00 -0.14 -0.04 0.93 0.21 2gjxG1 ILE 219 HD13 -0.58 -0.01 -0.10 -0.04 0.88 0.15 2gjxG1 LEU 220 H -0.19 0.53 -0.07 -0.55 8.37 8.10 2gjxG1 LEU 220 HA -0.18 0.07 0.39 -0.75 4.35 3.88 2gjxG1 LEU 220 HB2 -0.33 0.10 0.05 -0.04 1.64 1.42 2gjxG1 LEU 220 HB3 -1.07 0.03 0.00 -0.04 1.64 0.56 2gjxG1 LEU 220 HG -0.25 0.20 0.03 -0.04 1.64 1.58 2gjxG1 LEU 220 HD13 -0.43 -0.02 -0.07 -0.04 0.93 0.38 2gjxG1 LEU 220 HD23 -0.38 -0.02 -0.10 -0.04 0.89 0.35 2gjxG1 LYS 221 H -0.10 0.29 -0.32 -0.55 8.42 7.74 2gjxG1 LYS 221 HA -0.03 0.10 0.43 -0.75 4.32 4.07 2gjxG1 LYS 221 HB2 -0.05 0.15 0.15 -0.04 1.87 2.08 2gjxG1 LYS 221 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 2gjxG1 LYS 221 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.36 2gjxG1 LYS 221 HG3 -0.01 0.05 0.05 -0.04 1.46 1.52 2gjxG1 LYS 221 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2gjxG1 LYS 221 HD3 -0.01 -0.10 0.00 -0.04 1.68 1.53 2gjxG1 LYS 221 HE2 -0.00 -0.11 0.04 -0.04 2.99 2.87 2gjxG1 LYS 221 HE3 -0.00 0.17 0.14 -0.04 2.99 3.26 2gjxG1 THR 222 H -0.05 0.38 -0.37 -0.55 8.28 7.69 2gjxG1 THR 222 HA 0.10 0.02 0.41 -0.75 4.39 4.16 2gjxG1 THR 222 HB -0.07 0.15 0.10 -0.04 4.32 4.46 2gjxG1 THR 222 HG23 0.09 -0.03 -0.14 -0.04 1.22 1.11 2gjxG1 LEU 223 H -0.03 0.38 -0.30 -0.55 8.37 7.86 2gjxG1 LEU 223 HA -0.02 0.00 0.35 -0.75 4.35 3.93 2gjxG1 LEU 223 HB2 0.18 0.16 0.08 -0.04 1.64 2.02 2gjxG1 LEU 223 HB3 0.07 0.04 -0.09 -0.04 1.64 1.63 2gjxG1 LEU 223 HG -0.04 0.13 -0.02 -0.04 1.64 1.67 2gjxG1 LEU 223 HD13 0.13 -0.03 -0.12 -0.04 0.93 0.87 2gjxG1 LEU 223 HD23 0.00 -0.02 -0.12 -0.04 0.89 0.71 2gjxG1 ASP 224 H -0.06 0.39 -0.27 -0.55 8.40 7.92 2gjxG1 ASP 224 HA -0.42 0.07 0.41 -0.75 4.63 3.93 2gjxG1 ASP 224 HB2 -0.15 0.14 0.12 -0.04 2.71 2.77 2gjxG1 ASP 224 HB3 -0.35 0.04 -0.02 -0.04 2.70 2.33 2gjxG1 ALA 225 H -0.34 0.34 -0.31 -0.55 8.40 7.54 2gjxG1 ALA 225 HA -0.54 0.09 0.41 -0.75 4.34 3.55 2gjxG1 ALA 225 HB3 -1.10 0.01 0.02 -0.04 1.41 0.30 2gjxG1 MET 226 H -0.21 0.53 -0.18 -0.55 8.47 8.07 2gjxG1 MET 226 HA 0.17 -0.03 0.33 -0.75 4.52 4.23 2gjxG1 MET 226 HB2 -0.01 0.14 0.08 -0.04 2.15 2.32 2gjxG1 MET 226 HB3 0.13 -0.05 -0.13 -0.04 2.03 1.94 2gjxG1 MET 226 HG2 -0.01 -0.07 -0.09 -0.04 2.63 2.41 2gjxG1 MET 226 HG3 0.19 0.24 -0.05 -0.04 2.56 2.89 2gjxG1 MET 226 HE3 0.01 0.02 -0.29 -0.04 2.10 1.79 2gjxG1 ALA 227 H -0.27 0.50 -0.33 -0.55 8.40 7.75 2gjxG1 ALA 227 HA -0.01 0.12 0.42 -0.75 4.34 4.12 2gjxG1 ALA 227 HB3 -0.25 0.04 0.09 -0.04 1.41 1.25 2gjxG1 PHE 228 H -0.51 0.35 -0.24 -0.55 8.34 7.39 2gjxG1 PHE 228 HA -0.07 0.05 0.42 -0.75 4.62 4.27 2gjxG1 PHE 228 HB2 -0.27 0.03 0.05 -0.04 3.15 2.92 2gjxG1 PHE 228 HB3 -0.17 -0.02 0.06 -0.04 3.06 2.90 2gjxG1 PHE 228 HD2 -0.34 -0.06 -0.05 -0.04 7.28 6.78 2gjxG1 PHE 228 HE2 -0.69 -0.03 -0.10 -0.04 7.38 6.52 2gjxG1 PHE 228 HZ -0.32 -0.04 -0.03 -0.04 7.32 6.89 2gjxG1 ASN 229 H 0.09 0.24 -0.60 -0.55 8.53 7.72 2gjxG1 ASN 229 HA 0.23 0.24 0.76 -0.75 4.76 5.23 2gjxG1 ASN 229 HB2 0.62 0.01 -0.02 -0.04 2.88 3.44 2gjxG1 ASN 229 HB3 0.56 -0.11 0.03 -0.04 2.79 3.23 2gjxG1 ASN 229 HD21 -0.11 -0.11 -0.14 -0.04 7.03 6.62 2gjxG1 ASN 229 HD22 -0.04 0.18 -0.15 -0.04 7.74 7.69 2gjxG1 LYS 230 H 0.04 0.33 -0.31 -0.55 8.42 7.93 2gjxG1 LYS 230 HA -0.06 0.10 0.34 -0.75 4.32 3.94 2gjxG1 LYS 230 HB2 -0.50 0.13 -0.09 -0.04 1.87 1.37 2gjxG1 LYS 230 HB3 -0.62 -0.08 0.18 -0.04 1.79 1.22 2gjxG1 LYS 230 HG2 -0.36 0.02 0.01 -0.04 1.46 1.09 2gjxG1 LYS 230 HG3 -0.34 0.09 -0.22 -0.04 1.46 0.96 2gjxG1 LYS 230 HD2 -1.52 -0.01 -0.11 -0.04 1.69 0.01 2gjxG1 LYS 230 HD3 -2.15 -0.07 -0.05 -0.04 1.68 -0.63 2gjxG1 LYS 230 HE2 -0.36 -0.13 -0.11 -0.04 2.99 2.36 2gjxG1 LYS 230 HE3 -0.34 0.04 0.01 -0.04 2.99 2.66 2gjxG1 PHE 231 H 0.33 0.48 -0.07 -0.55 8.34 8.52 2gjxG1 PHE 231 HA 0.09 0.13 0.71 -0.75 4.62 4.79 2gjxG1 PHE 231 HB2 0.10 -0.04 -0.02 -0.04 3.15 3.15 2gjxG1 PHE 231 HB3 0.05 -0.13 0.03 -0.04 3.06 2.97 2gjxG1 PHE 231 HD2 0.12 0.04 -0.32 -0.04 7.28 7.09 2gjxG1 PHE 231 HE2 0.19 -0.02 -0.20 -0.04 7.38 7.30 2gjxG1 PHE 231 HZ 0.03 0.05 -0.16 -0.04 7.32 7.20 2gjxG1 ASN 232 H 0.17 0.51 0.33 -0.55 8.53 8.99 2gjxG1 ASN 232 HA 0.08 0.17 0.63 -0.75 4.76 4.89 2gjxG1 ASN 232 HB2 0.00 0.04 0.30 -0.04 2.88 3.18 2gjxG1 ASN 232 HB3 0.09 0.17 -0.17 -0.04 2.79 2.84 2gjxG1 ASN 232 HD21 0.02 0.45 0.16 -0.04 7.03 7.62 2gjxG1 ASN 232 HD22 0.02 -0.05 0.05 -0.04 7.74 7.72 2gjxG1 VAL 233 H 0.08 0.28 0.20 -0.55 8.24 8.24 2gjxG1 VAL 233 HA -0.04 0.23 0.85 -0.75 4.13 4.42 2gjxG1 VAL 233 HB -0.24 -0.08 -0.23 -0.04 2.12 1.53 2gjxG1 VAL 233 HG13 -0.11 -0.04 -0.33 -0.04 0.97 0.45 2gjxG1 VAL 233 HG23 -0.47 0.01 -0.31 -0.04 0.95 0.15 2gjxG1 LEU 234 H 0.01 0.92 0.20 -0.55 8.37 8.95 2gjxG1 LEU 234 HA -0.03 0.19 0.97 -0.75 4.35 4.73 2gjxG1 LEU 234 HB2 -0.02 0.07 -0.04 -0.04 1.64 1.61 2gjxG1 LEU 234 HB3 0.03 -0.02 0.20 -0.04 1.64 1.81 2gjxG1 LEU 234 HG -0.09 -0.10 -0.26 -0.04 1.64 1.15 2gjxG1 LEU 234 HD13 -0.16 0.05 -0.09 -0.04 0.93 0.68 2gjxG1 LEU 234 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.52 2gjxG1 HIS 235 H 0.05 0.40 0.00 -0.55 8.41 8.32 2gjxG1 HIS 235 HA -0.02 0.17 0.50 -0.75 4.63 4.53 2gjxG1 HIS 235 HB2 -0.05 0.00 -0.15 -0.04 3.26 3.02 2gjxG1 HIS 235 HB3 -0.13 -0.09 0.01 -0.04 3.20 2.94 2gjxG1 HIS 235 HD2 -0.07 -0.02 -0.64 -0.04 6.97 6.20 2gjxG1 HIS 235 HE1 -0.87 -0.04 -0.22 -0.04 7.75 6.58 2gjxG1 TRP 236 H 0.15 0.74 0.26 -0.55 7.97 8.57 2gjxG1 TRP 236 HA -0.07 0.06 0.54 -0.75 4.62 4.39 2gjxG1 TRP 236 HB2 -0.09 0.10 -0.01 -0.04 3.23 3.19 2gjxG1 TRP 236 HB3 -0.19 -0.07 0.17 -0.04 3.23 3.10 2gjxG1 TRP 236 HD1 -0.12 0.04 -0.53 -0.04 7.22 6.56 2gjxG1 TRP 236 HE1 -0.21 0.00 -0.13 -0.04 10.20 9.82 2gjxG1 TRP 236 HE3 0.06 0.06 -0.07 -0.04 7.59 7.59 2gjxG1 TRP 236 HZ2 -1.61 -0.00 -0.08 -0.04 7.44 5.71 2gjxG1 TRP 236 HZ3 0.00 0.05 0.00 -0.04 7.13 7.14 2gjxG1 TRP 236 HH2 -0.36 -0.02 -0.09 -0.04 7.19 6.68 2gjxG1 HIS 237 H 0.24 0.52 0.27 -0.55 8.41 8.89 2gjxG1 HIS 237 HA 0.04 0.08 0.69 -0.75 4.63 4.69 2gjxG1 HIS 237 HB2 -0.12 0.00 0.05 -0.04 3.26 3.16 2gjxG1 HIS 237 HB3 -0.05 0.02 0.26 -0.04 3.20 3.39 2gjxG1 HIS 237 HD2 0.12 -0.16 -0.03 -0.04 6.97 6.86 2gjxG1 HIS 237 HE1 0.16 -0.10 0.01 -0.04 7.75 7.78 2gjxG1 ILE 238 H -0.42 0.44 0.09 -0.55 8.25 7.81 2gjxG1 ILE 238 HA 0.11 -0.03 0.14 -0.75 4.18 3.63 2gjxG1 ILE 238 HB -1.56 0.04 0.02 -0.04 1.89 0.35 2gjxG1 ILE 238 HG12 -0.27 -0.05 -0.19 -0.04 1.49 0.94 2gjxG1 ILE 238 HG13 -0.24 -0.02 -0.04 -0.04 1.21 0.87 2gjxG1 ILE 238 HG23 -1.22 0.05 0.03 -0.04 0.93 -0.25 2gjxG1 ILE 238 HD13 -0.86 0.00 -0.08 -0.04 0.88 -0.10 2gjxG1 VAL 239 H -0.43 0.22 0.06 -0.55 8.24 7.54 2gjxG1 VAL 239 HA -0.11 0.27 1.01 -0.75 4.13 4.55 2gjxG1 VAL 239 HB -0.23 0.08 0.14 -0.04 2.12 2.08 2gjxG1 VAL 239 HG13 -1.17 -0.02 -0.14 -0.04 0.97 -0.39 2gjxG1 VAL 239 HG23 0.02 0.01 -0.02 -0.04 0.95 0.93 2gjxG1 ASP 240 H 0.14 0.61 0.27 -0.55 8.40 8.87 2gjxG1 ASP 240 HA 0.30 0.29 0.46 -0.75 4.63 4.92 2gjxG1 ASP 240 HB2 0.37 0.17 -0.31 -0.04 2.71 2.89 2gjxG1 ASP 240 HB3 0.18 -0.10 -0.09 -0.04 2.70 2.65 2gjxG1 ASP 241 H 0.20 0.10 0.07 -0.55 8.40 8.22 2gjxG1 ASP 241 HA 0.14 -0.20 0.31 -0.75 4.63 4.12 2gjxG1 ASP 241 HB2 0.10 -0.02 0.13 -0.04 2.71 2.88 2gjxG1 ASP 241 HB3 0.05 0.14 -0.03 -0.04 2.70 2.82 2gjxG1 GLN 242 H 0.06 -0.03 -0.12 -0.55 8.47 7.83 2gjxG1 GLN 242 HA 0.02 0.09 0.29 -0.75 4.36 4.00 2gjxG1 GLN 242 HB2 0.04 -0.01 -0.06 -0.04 2.15 2.07 2gjxG1 GLN 242 HB3 0.11 0.11 0.02 -0.04 2.02 2.21 2gjxG1 GLN 242 HG2 0.02 0.08 0.03 -0.04 2.40 2.49 2gjxG1 GLN 242 HG3 0.03 0.04 0.01 -0.04 2.39 2.42 2gjxG1 GLN 242 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 2gjxG1 GLN 242 HE22 0.01 0.09 -0.02 -0.04 7.69 7.74 2gjxG1 SER 243 H -0.04 -0.01 -0.24 -0.55 8.46 7.63 2gjxG1 SER 243 HA -0.20 0.41 0.60 -0.75 4.49 4.54 2gjxG1 SER 243 HB2 -0.55 -0.17 0.11 -0.04 3.95 3.29 2gjxG1 SER 243 HB3 -1.61 0.11 -0.15 -0.04 3.93 2.23 2gjxG1 PHE 244 H 0.01 0.44 -0.15 -0.55 8.34 8.09 2gjxG1 PHE 244 HA -0.04 0.07 0.84 -0.75 4.62 4.73 2gjxG1 PHE 244 HB2 -0.15 -0.00 -0.23 -0.04 3.15 2.73 2gjxG1 PHE 244 HB3 -0.12 0.08 0.01 -0.04 3.06 2.98 2gjxG1 PHE 244 HD2 -0.37 -0.00 -0.23 -0.04 7.28 6.63 2gjxG1 PHE 244 HE2 -1.24 0.08 -0.07 -0.04 7.38 6.12 2gjxG1 PHE 244 HZ -0.40 -0.02 -0.08 -0.04 7.32 6.78 2gjxG1 PRO 245 HA 0.07 0.21 0.61 -0.51 4.44 4.82 2gjxG1 PRO 245 HB2 0.19 -0.12 -0.02 -0.04 2.28 2.30 2gjxG1 PRO 245 HB3 0.21 0.08 0.10 -0.04 2.02 2.37 2gjxG1 PRO 245 HG2 0.31 -0.04 -0.05 -0.04 2.03 2.21 2gjxG1 PRO 245 HG3 0.31 0.39 0.09 -0.04 2.03 2.78 2gjxG1 PRO 245 HD2 -0.18 0.05 0.11 -0.04 3.68 3.63 2gjxG1 PRO 245 HD3 0.00 0.10 -0.18 -0.04 3.65 3.53 2gjxG1 TYR 246 H -0.17 0.09 -0.36 -0.55 8.29 7.31 2gjxG1 TYR 246 HA 0.12 0.08 0.58 -0.75 4.56 4.59 2gjxG1 TYR 246 HB2 -0.19 -0.01 -0.05 -0.04 3.06 2.77 2gjxG1 TYR 246 HB3 -0.30 -0.02 -0.01 -0.04 2.98 2.60 2gjxG1 TYR 246 HD2 0.17 -0.04 -0.15 -0.04 7.15 7.10 2gjxG1 TYR 246 HE2 -0.11 -0.05 -0.11 -0.04 6.85 6.55 2gjxG1 GLN 247 H -0.20 0.46 0.21 -0.55 8.47 8.39 2gjxG1 GLN 247 HA -0.05 0.04 0.61 -0.75 4.36 4.21 2gjxG1 GLN 247 HB2 -0.05 -0.03 -0.08 -0.04 2.15 1.96 2gjxG1 GLN 247 HB3 -0.15 0.05 0.17 -0.04 2.02 2.05 2gjxG1 GLN 247 HG2 -0.10 0.01 -0.24 -0.04 2.40 2.03 2gjxG1 GLN 247 HG3 -0.05 0.03 -0.03 -0.04 2.39 2.30 2gjxG1 GLN 247 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2gjxG1 GLN 247 HE22 -0.04 0.05 -0.04 -0.04 7.69 7.61 2gjxG1 SER 248 H 0.03 0.20 0.14 -0.55 8.46 8.29 2gjxG1 SER 248 HA -0.16 0.12 0.63 -0.75 4.49 4.32 2gjxG1 SER 248 HB2 0.52 0.06 -0.01 -0.04 3.95 4.47 2gjxG1 SER 248 HB3 0.26 0.29 0.06 -0.04 3.93 4.50 2gjxG1 ILE 249 H -0.05 0.15 0.13 -0.55 8.25 7.93 2gjxG1 ILE 249 HA -0.05 0.15 0.51 -0.75 4.18 4.04 2gjxG1 ILE 249 HB -0.06 -0.04 0.15 -0.04 1.89 1.90 2gjxG1 ILE 249 HG12 -0.06 0.01 0.00 -0.04 1.49 1.40 2gjxG1 ILE 249 HG13 -0.09 0.00 0.05 -0.04 1.21 1.14 2gjxG1 ILE 249 HG23 -0.06 0.02 -0.10 -0.04 0.93 0.75 2gjxG1 ILE 249 HD13 -0.06 0.01 0.03 -0.04 0.88 0.82 2gjxG1 THR 250 H -0.04 0.07 0.04 -0.55 8.28 7.80 2gjxG1 THR 250 HA -0.21 0.12 0.39 -0.75 4.39 3.93 2gjxG1 THR 250 HB -0.46 0.03 0.01 -0.04 4.32 3.86 2gjxG1 THR 250 HG23 -0.10 0.02 0.05 -0.04 1.22 1.16 2gjxG1 PHE 251 H 0.14 -0.03 -0.59 -0.55 8.34 7.30 2gjxG1 PHE 251 HA 0.06 0.24 0.77 -0.75 4.62 4.94 2gjxG1 PHE 251 HB2 0.19 -0.05 0.08 -0.04 3.15 3.33 2gjxG1 PHE 251 HB3 0.12 -0.03 0.06 -0.04 3.06 3.17 2gjxG1 PHE 251 HD2 0.16 -0.04 -0.08 -0.04 7.28 7.27 2gjxG1 PHE 251 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 2gjxG1 PHE 251 HZ 0.19 0.00 -0.01 -0.04 7.32 7.46 2gjxG1 PRO 252 HA 0.03 0.18 0.53 -0.51 4.44 4.67 2gjxG1 PRO 252 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 2gjxG1 PRO 252 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2gjxG1 PRO 252 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 2gjxG1 PRO 252 HG3 -0.03 0.22 0.06 -0.04 2.03 2.25 2gjxG1 PRO 252 HD2 0.02 0.05 0.11 -0.04 3.68 3.82 2gjxG1 PRO 252 HD3 -0.05 0.29 -0.39 -0.04 3.65 3.46 2gjxG1 GLU 253 H 0.08 0.17 -0.25 -0.55 8.60 8.05 2gjxG1 GLU 253 HA -0.01 0.07 0.44 -0.75 4.29 4.03 2gjxG1 GLU 253 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 2gjxG1 GLU 253 HB3 -0.02 0.05 0.12 -0.04 1.99 2.10 2gjxG1 GLU 253 HG2 0.02 -0.06 0.02 -0.04 2.34 2.29 2gjxG1 GLU 253 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2gjxG1 LEU 254 H -0.01 0.27 -0.37 -0.55 8.37 7.72 2gjxG1 LEU 254 HA -0.35 0.06 0.40 -0.75 4.35 3.70 2gjxG1 LEU 254 HB2 -0.17 0.08 0.11 -0.04 1.64 1.63 2gjxG1 LEU 254 HB3 -1.32 0.01 -0.02 -0.04 1.64 0.27 2gjxG1 LEU 254 HG -0.06 -0.04 -0.02 -0.04 1.64 1.48 2gjxG1 LEU 254 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 2gjxG1 LEU 254 HD23 -0.50 -0.02 -0.07 -0.04 0.89 0.26 2gjxG1 SER 255 H -0.01 0.17 -0.15 -0.55 8.46 7.93 2gjxG1 SER 255 HA 0.13 0.31 0.70 -0.75 4.49 4.89 2gjxG1 SER 255 HB2 0.07 -0.02 -0.16 -0.04 3.95 3.81 2gjxG1 SER 255 HB3 0.18 0.26 -0.21 -0.04 3.93 4.12 2gjxG1 ASN 256 H -0.01 0.33 -0.03 -0.55 8.53 8.27 2gjxG1 ASN 256 HA -0.01 0.03 0.36 -0.75 4.76 4.39 2gjxG1 ASN 256 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 2gjxG1 ASN 256 HB3 -0.01 -0.01 -0.00 -0.04 2.79 2.72 2gjxG1 ASN 256 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.89 2gjxG1 ASN 256 HD22 -0.01 -0.06 -0.16 -0.04 7.74 7.47 2gjxG1 LYS 257 H -0.05 0.16 -0.48 -0.55 8.42 7.50 2gjxG1 LYS 257 HA -0.03 0.18 0.83 -0.75 4.32 4.54 2gjxG1 LYS 257 HB2 -0.08 0.03 -0.26 -0.04 1.87 1.52 2gjxG1 LYS 257 HB3 -0.06 0.03 -0.12 -0.04 1.79 1.60 2gjxG1 LYS 257 HG2 -0.03 -0.16 -0.30 -0.04 1.46 0.92 2gjxG1 LYS 257 HG3 -0.05 -0.01 -0.05 -0.04 1.46 1.31 2gjxG1 LYS 257 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.50 2gjxG1 LYS 257 HD3 -0.04 0.05 -0.02 -0.04 1.68 1.63 2gjxG1 LYS 257 HE2 -0.02 0.08 0.04 -0.04 2.99 3.04 2gjxG1 LYS 257 HE3 -0.02 -0.00 -0.16 -0.04 2.99 2.77 2gjxG1 GLY 258 H -0.06 0.05 -0.23 -0.55 8.43 7.64 2gjxG1 GLY 258 HA2 -0.05 0.11 0.64 -0.51 4.01 4.20 2gjxG1 GLY 258 HA3 -0.08 0.15 0.40 -0.51 4.01 3.97 2gjxG1 SER 259 H 0.00 0.26 -0.10 -0.55 8.46 8.08 2gjxG1 SER 259 HA -0.06 -0.23 0.47 -0.75 4.49 3.92 2gjxG1 SER 259 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2gjxG1 SER 259 HB3 0.04 0.14 0.06 -0.04 3.93 4.13 2gjxG1 TYR 260 H -0.06 0.10 0.16 -0.55 8.29 7.94 2gjxG1 TYR 260 HA -0.08 0.18 0.53 -0.75 4.56 4.44 2gjxG1 TYR 260 HB2 -0.34 -0.09 0.18 -0.04 3.06 2.77 2gjxG1 TYR 260 HB3 -0.36 -0.02 0.01 -0.04 2.98 2.56 2gjxG1 TYR 260 HD2 -0.05 -0.03 0.04 -0.04 7.15 7.07 2gjxG1 TYR 260 HE2 -0.02 -0.06 -0.18 -0.04 6.85 6.55 2gjxG1 SER 261 H 0.06 0.19 0.07 -0.55 8.46 8.23 2gjxG1 SER 261 HA 0.02 0.26 0.32 -0.75 4.49 4.34 2gjxG1 SER 261 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 2gjxG1 SER 261 HB3 0.02 0.21 -0.09 -0.04 3.93 4.03 2gjxG1 LEU 262 H 0.01 0.22 0.08 -0.55 8.37 8.13 2gjxG1 LEU 262 HA -0.01 0.17 0.24 -0.75 4.35 3.99 2gjxG1 LEU 262 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 2gjxG1 LEU 262 HB3 -0.01 0.01 0.12 -0.04 1.64 1.72 2gjxG1 LEU 262 HG -0.00 -0.00 0.06 -0.04 1.64 1.66 2gjxG1 LEU 262 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2gjxG1 LEU 262 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.87 2gjxG1 SER 263 H 0.02 -0.08 -0.77 -0.55 8.46 7.09 2gjxG1 SER 263 HA -0.10 0.22 0.85 -0.75 4.49 4.71 2gjxG1 SER 263 HB2 -0.15 0.01 0.04 -0.04 3.95 3.82 2gjxG1 SER 263 HB3 -0.05 0.01 -0.04 -0.04 3.93 3.81 2gjxG1 HIS 264 H 0.02 0.16 -0.09 -0.55 8.41 7.96 2gjxG1 HIS 264 HA -1.48 0.12 0.63 -0.75 4.63 3.15 2gjxG1 HIS 264 HB2 -0.12 -0.15 0.28 -0.04 3.26 3.23 2gjxG1 HIS 264 HB3 -0.33 0.01 0.19 -0.04 3.20 3.03 2gjxG1 HIS 264 HD2 0.19 -0.03 0.02 -0.04 6.97 7.10 2gjxG1 HIS 264 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.65 2gjxG1 VAL 265 H -0.40 0.49 -0.21 -0.55 8.24 7.57 2gjxG1 VAL 265 HA -0.08 0.24 0.95 -0.75 4.13 4.48 2gjxG1 VAL 265 HB -0.07 0.00 -0.17 -0.04 2.12 1.84 2gjxG1 VAL 265 HG13 0.00 -0.01 -0.24 -0.04 0.97 0.68 2gjxG1 VAL 265 HG23 -0.03 -0.00 -0.35 -0.04 0.95 0.53 2gjxG1 TYR 266 H 0.13 0.93 0.32 -0.55 8.29 9.12 2gjxG1 TYR 266 HA 0.18 0.10 1.00 -0.75 4.56 5.08 2gjxG1 TYR 266 HB2 0.12 -0.04 0.14 -0.04 3.06 3.24 2gjxG1 TYR 266 HB3 0.19 -0.01 -0.00 -0.04 2.98 3.12 2gjxG1 TYR 266 HD2 0.25 -0.04 -0.13 -0.04 7.15 7.19 2gjxG1 TYR 266 HE2 0.17 0.06 -0.02 -0.04 6.85 7.01 2gjxG1 THR 267 H 0.12 0.15 0.10 -0.55 8.28 8.11 2gjxG1 THR 267 HA -0.02 0.20 0.48 -0.75 4.39 4.30 2gjxG1 THR 267 HB 0.01 0.06 0.16 -0.04 4.32 4.50 2gjxG1 THR 267 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 2gjxG1 PRO 268 HA -0.07 0.13 0.44 -0.51 4.44 4.44 2gjxG1 PRO 268 HB2 -0.03 0.00 0.04 -0.04 2.28 2.26 2gjxG1 PRO 268 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 2gjxG1 PRO 268 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 2gjxG1 PRO 268 HG3 -0.10 0.13 0.09 -0.04 2.03 2.12 2gjxG1 PRO 268 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 2gjxG1 PRO 268 HD3 -0.07 0.20 0.23 -0.04 3.65 3.97 2gjxG1 ASN 269 H 0.01 0.08 -0.27 -0.55 8.53 7.81 2gjxG1 ASN 269 HA 0.02 0.16 0.57 -0.75 4.76 4.77 2gjxG1 ASN 269 HB2 0.02 0.03 0.06 -0.04 2.88 2.94 2gjxG1 ASN 269 HB3 0.03 -0.03 0.02 -0.04 2.79 2.77 2gjxG1 ASN 269 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2gjxG1 ASN 269 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2gjxG1 ASP 270 H 0.08 0.07 -0.15 -0.55 8.40 7.84 2gjxG1 ASP 270 HA 0.12 0.06 0.45 -0.75 4.63 4.50 2gjxG1 ASP 270 HB2 0.22 0.15 0.13 -0.04 2.71 3.17 2gjxG1 ASP 270 HB3 0.33 0.02 0.05 -0.04 2.70 3.06 2gjxG1 VAL 271 H 0.09 0.43 -0.34 -0.55 8.24 7.87 2gjxG1 VAL 271 HA 0.24 0.03 0.40 -0.75 4.13 4.06 2gjxG1 VAL 271 HB -0.05 0.15 0.10 -0.04 2.12 2.29 2gjxG1 VAL 271 HG13 -0.29 0.00 -0.13 -0.04 0.97 0.51 2gjxG1 VAL 271 HG23 0.06 0.04 -0.09 -0.04 0.95 0.91 2gjxG1 ARG 272 H 0.03 0.39 -0.06 -0.55 8.46 8.26 2gjxG1 ARG 272 HA 0.04 0.08 0.43 -0.75 4.34 4.14 2gjxG1 ARG 272 HB2 0.05 0.01 0.15 -0.04 1.90 2.07 2gjxG1 ARG 272 HB3 -0.01 0.09 0.18 -0.04 1.80 2.02 2gjxG1 ARG 272 HG2 0.03 -0.03 0.22 -0.04 1.67 1.85 2gjxG1 ARG 272 HG3 0.06 0.00 -0.21 -0.04 1.67 1.48 2gjxG1 ARG 272 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 2gjxG1 ARG 272 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2gjxG1 MET 273 H 0.09 0.34 -0.52 -0.55 8.47 7.83 2gjxG1 MET 273 HA 0.10 0.05 0.53 -0.75 4.52 4.45 2gjxG1 MET 273 HB2 0.06 0.07 0.09 -0.04 2.15 2.33 2gjxG1 MET 273 HB3 0.07 0.09 0.13 -0.04 2.03 2.27 2gjxG1 MET 273 HG2 0.00 0.00 -0.15 -0.04 2.63 2.45 2gjxG1 MET 273 HG3 0.06 -0.00 0.04 -0.04 2.56 2.61 2gjxG1 MET 273 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 2gjxG1 VAL 274 H 0.14 0.41 -0.10 -0.55 8.24 8.14 2gjxG1 VAL 274 HA 0.06 0.03 0.42 -0.75 4.13 3.89 2gjxG1 VAL 274 HB 0.31 0.15 0.18 -0.04 2.12 2.72 2gjxG1 VAL 274 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 2gjxG1 VAL 274 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 2gjxG1 ILE 275 H 0.18 0.46 -0.10 -0.55 8.25 8.24 2gjxG1 ILE 275 HA 0.21 0.04 0.36 -0.75 4.18 4.03 2gjxG1 ILE 275 HB 0.13 0.03 0.17 -0.04 1.89 2.18 2gjxG1 ILE 275 HG12 0.23 -0.05 0.06 -0.04 1.49 1.69 2gjxG1 ILE 275 HG13 0.17 0.18 0.10 -0.04 1.21 1.63 2gjxG1 ILE 275 HG23 0.12 0.01 -0.02 -0.04 0.93 1.00 2gjxG1 ILE 275 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.61 2gjxG1 GLU 276 H 0.18 0.55 -0.11 -0.55 8.60 8.67 2gjxG1 GLU 276 HA 0.23 0.04 0.49 -0.75 4.29 4.30 2gjxG1 GLU 276 HB2 0.16 0.02 0.15 -0.04 2.09 2.38 2gjxG1 GLU 276 HB3 0.14 0.07 0.17 -0.04 1.99 2.33 2gjxG1 GLU 276 HG2 0.08 -0.03 -0.00 -0.04 2.34 2.35 2gjxG1 GLU 276 HG3 0.09 0.00 -0.18 -0.04 2.34 2.22 2gjxG1 TYR 277 H 0.25 0.49 -0.24 -0.55 8.29 8.24 2gjxG1 TYR 277 HA 0.05 -0.00 0.38 -0.75 4.56 4.23 2gjxG1 TYR 277 HB2 0.04 0.10 0.15 -0.04 3.06 3.32 2gjxG1 TYR 277 HB3 0.03 0.05 0.11 -0.04 2.98 3.13 2gjxG1 TYR 277 HD2 0.00 -0.01 -0.09 -0.04 7.15 7.01 2gjxG1 TYR 277 HE2 -0.03 0.07 -0.02 -0.04 6.85 6.83 2gjxG1 ALA 278 H 0.20 0.44 -0.33 -0.55 8.40 8.16 2gjxG1 ALA 278 HA 0.07 0.05 0.45 -0.75 4.34 4.16 2gjxG1 ALA 278 HB3 0.12 0.01 -0.02 -0.04 1.41 1.47 2gjxG1 ARG 279 H 0.17 0.40 -0.11 -0.55 8.46 8.36 2gjxG1 ARG 279 HA 0.17 0.05 0.44 -0.75 4.34 4.25 2gjxG1 ARG 279 HB2 0.27 0.09 0.19 -0.04 1.90 2.41 2gjxG1 ARG 279 HB3 0.07 0.05 0.17 -0.04 1.80 2.05 2gjxG1 ARG 279 HG2 0.15 -0.02 -0.02 -0.04 1.67 1.74 2gjxG1 ARG 279 HG3 0.08 -0.04 0.11 -0.04 1.67 1.78 2gjxG1 ARG 279 HD2 -0.63 0.05 -0.28 -0.04 3.22 2.31 2gjxG1 ARG 279 HD3 -0.92 -0.03 -0.06 -0.04 3.22 2.17 2gjxG1 LEU 280 H 0.03 0.45 -0.18 -0.55 8.37 8.13 2gjxG1 LEU 280 HA 0.05 -0.04 0.38 -0.75 4.35 3.98 2gjxG1 LEU 280 HB2 -0.12 0.17 0.02 -0.04 1.64 1.66 2gjxG1 LEU 280 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.61 2gjxG1 LEU 280 HG 0.00 0.23 0.08 -0.04 1.64 1.92 2gjxG1 LEU 280 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2gjxG1 LEU 280 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2gjxG1 ARG 281 H 0.05 0.32 -0.87 -0.55 8.46 7.40 2gjxG1 ARG 281 HA 0.09 0.14 0.82 -0.75 4.34 4.64 2gjxG1 ARG 281 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 2gjxG1 ARG 281 HB3 -0.00 -0.00 0.12 -0.04 1.80 1.87 2gjxG1 ARG 281 HG2 -0.06 0.01 -0.06 -0.04 1.67 1.52 2gjxG1 ARG 281 HG3 -0.13 -0.08 -0.37 -0.04 1.67 1.05 2gjxG1 ARG 281 HD2 -0.28 0.09 -0.10 -0.04 3.22 2.89 2gjxG1 ARG 281 HD3 -0.18 0.02 -0.16 -0.04 3.22 2.86 2gjxG1 GLY 282 H 0.23 0.59 -0.09 -0.55 8.43 8.62 2gjxG1 GLY 282 HA2 0.23 -0.04 0.34 -0.51 4.01 4.04 2gjxG1 GLY 282 HA3 0.29 -0.01 0.41 -0.51 4.01 4.18 2gjxG1 ILE 283 H 0.08 0.51 -0.13 -0.55 8.25 8.17 2gjxG1 ILE 283 HA 0.03 0.21 0.93 -0.75 4.18 4.59 2gjxG1 ILE 283 HB 0.06 -0.08 -0.05 -0.04 1.89 1.77 2gjxG1 ILE 283 HG12 0.07 0.20 -0.26 -0.04 1.49 1.46 2gjxG1 ILE 283 HG13 0.05 0.15 -0.45 -0.04 1.21 0.92 2gjxG1 ILE 283 HG23 0.04 -0.05 -0.39 -0.04 0.93 0.49 2gjxG1 ILE 283 HD13 0.02 -0.06 -0.15 -0.04 0.88 0.65 2gjxG1 ARG 284 H -0.01 0.81 0.12 -0.55 8.46 8.83 2gjxG1 ARG 284 HA 0.06 0.11 0.63 -0.75 4.34 4.39 2gjxG1 ARG 284 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 2gjxG1 ARG 284 HB3 0.03 -0.09 -0.06 -0.04 1.80 1.64 2gjxG1 ARG 284 HG2 -0.03 0.23 -0.17 -0.04 1.67 1.65 2gjxG1 ARG 284 HG3 -0.09 0.07 -0.14 -0.04 1.67 1.47 2gjxG1 ARG 284 HD2 -0.06 -0.05 -0.41 -0.04 3.22 2.67 2gjxG1 ARG 284 HD3 -0.06 0.12 -0.13 -0.04 3.22 3.11 2gjxG1 VAL 285 H 0.10 0.21 0.10 -0.55 8.24 8.10 2gjxG1 VAL 285 HA 0.10 0.15 0.97 -0.75 4.13 4.59 2gjxG1 VAL 285 HB 0.24 -0.01 0.20 -0.04 2.12 2.51 2gjxG1 VAL 285 HG13 0.42 -0.01 -0.13 -0.04 0.97 1.20 2gjxG1 VAL 285 HG23 0.18 0.02 -0.16 -0.04 0.95 0.94 2gjxG1 LEU 286 H 0.02 0.34 -0.03 -0.55 8.37 8.15 2gjxG1 LEU 286 HA -0.04 0.27 0.72 -0.75 4.35 4.54 2gjxG1 LEU 286 HB2 -0.03 0.01 -0.14 -0.04 1.64 1.44 2gjxG1 LEU 286 HB3 -0.11 -0.09 -0.10 -0.04 1.64 1.30 2gjxG1 LEU 286 HG -0.34 -0.04 -0.37 -0.04 1.64 0.85 2gjxG1 LEU 286 HD13 -0.02 0.04 -0.21 -0.04 0.93 0.71 2gjxG1 LEU 286 HD23 -0.17 -0.03 -0.22 -0.04 0.89 0.43 2gjxG1 PRO 287 HA -0.41 0.11 0.68 -0.51 4.44 4.31 2gjxG1 PRO 287 HB2 -0.71 -0.04 -0.03 -0.04 2.28 1.46 2gjxG1 PRO 287 HB3 -2.26 0.01 0.07 -0.04 2.02 -0.20 2gjxG1 PRO 287 HG2 -0.28 -0.04 0.14 -0.04 2.03 1.82 2gjxG1 PRO 287 HG3 -0.81 0.11 0.11 -0.04 2.03 1.40 2gjxG1 PRO 287 HD2 -0.12 0.25 0.37 -0.04 3.68 4.13 2gjxG1 PRO 287 HD3 -0.19 0.48 0.40 -0.04 3.65 4.30 2gjxG1 GLU 288 H -0.45 0.37 0.30 -0.55 8.60 8.28 2gjxG1 GLU 288 HA 0.05 0.37 0.82 -0.75 4.29 4.78 2gjxG1 GLU 288 HB2 -0.12 0.02 -0.21 -0.04 2.09 1.74 2gjxG1 GLU 288 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 2gjxG1 GLU 288 HG2 0.06 -0.16 -0.37 -0.04 2.34 1.83 2gjxG1 GLU 288 HG3 0.25 0.18 -0.26 -0.04 2.34 2.47 2gjxG1 PHE 289 H 0.39 0.44 -0.06 -0.55 8.34 8.57 2gjxG1 PHE 289 HA 0.18 0.08 0.84 -0.75 4.62 4.97 2gjxG1 PHE 289 HB2 0.34 0.05 0.09 -0.04 3.15 3.58 2gjxG1 PHE 289 HB3 0.69 0.01 0.03 -0.04 3.06 3.76 2gjxG1 PHE 289 HD2 -0.03 0.02 -0.16 -0.04 7.28 7.07 2gjxG1 PHE 289 HE2 -0.55 0.02 -0.10 -0.04 7.38 6.70 2gjxG1 PHE 289 HZ -1.12 0.01 -0.09 -0.04 7.32 6.08 2gjxG1 ASP 290 H 0.10 0.14 -0.22 -0.55 8.40 7.88 2gjxG1 ASP 290 HA 0.31 0.13 0.30 -0.75 4.63 4.62 2gjxG1 ASP 290 HB2 0.28 0.02 0.04 -0.04 2.71 3.01 2gjxG1 ASP 290 HB3 0.22 0.11 0.08 -0.04 2.70 3.07 2gjxG1 THR 291 H 0.23 0.50 0.47 -0.55 8.28 8.93 2gjxG1 THR 291 HA -0.14 0.08 0.56 -0.75 4.39 4.12 2gjxG1 THR 291 HB 0.14 -0.05 0.03 -0.04 4.32 4.39 2gjxG1 THR 291 HG23 -0.38 0.08 -0.24 -0.04 1.22 0.64 2gjxG1 PRO 292 HA -0.23 0.17 0.30 -0.51 4.44 4.18 2gjxG1 PRO 292 HB2 -0.25 -0.04 0.15 -0.04 2.28 2.10 2gjxG1 PRO 292 HB3 -1.00 0.11 0.04 -0.04 2.02 1.13 2gjxG1 PRO 292 HG2 0.02 -0.00 -0.06 -0.04 2.03 1.95 2gjxG1 PRO 292 HG3 -0.36 0.10 0.02 -0.04 2.03 1.74 2gjxG1 PRO 292 HD2 0.07 -0.06 0.21 -0.04 3.68 3.86 2gjxG1 PRO 292 HD3 0.20 0.21 0.30 -0.04 3.65 4.32 2gjxG1 GLY 293 H -0.03 0.05 -0.30 -0.55 8.43 7.61 2gjxG1 GLY 293 HA2 -0.25 0.06 0.38 -0.51 4.01 3.69 2gjxG1 GLY 293 HA3 -0.18 0.09 0.26 -0.51 4.01 3.68 2gjxG1 HIS 294 H 0.05 0.09 -0.03 -0.55 8.41 7.97 2gjxG1 HIS 294 HA -0.04 0.05 0.39 -0.75 4.63 4.27 2gjxG1 HIS 294 HB2 0.09 0.07 0.18 -0.04 3.26 3.56 2gjxG1 HIS 294 HB3 0.07 -0.19 0.19 -0.04 3.20 3.23 2gjxG1 HIS 294 HD2 -0.06 -0.07 0.02 -0.04 6.97 6.82 2gjxG1 HIS 294 HE1 -0.24 0.03 -0.01 -0.04 7.75 7.50 2gjxG1 THR 295 H -0.07 0.49 0.32 -0.55 8.28 8.47 2gjxG1 THR 295 HA 0.12 0.21 0.76 -0.75 4.39 4.72 2gjxG1 THR 295 HB -0.66 -0.06 0.07 -0.04 4.32 3.62 2gjxG1 THR 295 HG23 -0.71 -0.05 -0.47 -0.04 1.22 -0.05 2gjxG1 LEU 296 H 0.07 0.03 0.02 -0.55 8.37 7.94 2gjxG1 LEU 296 HA 0.00 0.12 0.41 -0.75 4.35 4.13 2gjxG1 LEU 296 HB2 0.04 -0.14 0.16 -0.04 1.64 1.66 2gjxG1 LEU 296 HB3 0.02 0.14 0.01 -0.04 1.64 1.76 2gjxG1 LEU 296 HG 0.00 0.08 0.06 -0.04 1.64 1.74 2gjxG1 LEU 296 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.81 2gjxG1 LEU 296 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2gjxG1 SER 297 H 0.24 0.09 -0.23 -0.55 8.46 8.01 2gjxG1 SER 297 HA 0.03 0.17 0.49 -0.75 4.49 4.42 2gjxG1 SER 297 HB2 0.09 0.06 -0.09 -0.04 3.95 3.97 2gjxG1 SER 297 HB3 0.08 0.18 -0.22 -0.04 3.93 3.93 2gjxG1 TRP 298 H 0.54 0.19 -0.43 -0.55 7.97 7.73 2gjxG1 TRP 298 HA -0.34 0.06 0.37 -0.75 4.62 3.95 2gjxG1 TRP 298 HB2 -0.10 0.23 0.06 -0.04 3.23 3.38 2gjxG1 TRP 298 HB3 -0.21 -0.04 -0.04 -0.04 3.23 2.90 2gjxG1 TRP 298 HD1 0.14 -0.15 -0.10 -0.04 7.22 7.07 2gjxG1 TRP 298 HE1 0.23 0.00 -0.11 -0.04 10.20 10.28 2gjxG1 TRP 298 HE3 -0.07 -0.01 -0.07 -0.04 7.59 7.40 2gjxG1 TRP 298 HZ2 0.31 -0.09 -0.18 -0.04 7.44 7.45 2gjxG1 TRP 298 HZ3 -0.51 -0.02 -0.08 -0.04 7.13 6.47 2gjxG1 TRP 298 HH2 -0.14 0.01 -0.09 -0.04 7.19 6.93 2gjxG1 GLY 299 H 0.00 0.30 -0.36 -0.55 8.43 7.83 2gjxG1 GLY 299 HA2 -0.18 0.14 0.34 -0.51 4.01 3.80 2gjxG1 GLY 299 HA3 -0.25 0.02 0.21 -0.51 4.01 3.49 2gjxG1 LYS 300 H -0.12 0.31 -0.57 -0.55 8.42 7.49 2gjxG1 LYS 300 HA -0.14 0.04 0.34 -0.75 4.32 3.81 2gjxG1 LYS 300 HB2 -0.11 0.08 -0.10 -0.04 1.87 1.70 2gjxG1 LYS 300 HB3 -0.08 0.07 -0.23 -0.04 1.79 1.51 2gjxG1 LYS 300 HG2 -0.07 -0.03 0.07 -0.04 1.46 1.39 2gjxG1 LYS 300 HG3 -0.05 0.09 0.09 -0.04 1.46 1.55 2gjxG1 LYS 300 HD2 -0.05 0.06 0.04 -0.04 1.69 1.69 2gjxG1 LYS 300 HD3 -0.09 -0.09 -0.02 -0.04 1.68 1.44 2gjxG1 LYS 300 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2gjxG1 LYS 300 HE3 -0.03 0.08 0.02 -0.04 2.99 3.02 2gjxG1 GLY 301 H -0.18 0.23 -0.27 -0.55 8.43 7.66 2gjxG1 GLY 301 HA2 -0.09 0.17 0.72 -0.51 4.01 4.30 2gjxG1 GLY 301 HA3 -0.12 0.16 0.07 -0.51 4.01 3.62 2gjxG1 GLN 302 H -0.18 0.24 -0.49 -0.55 8.47 7.49 2gjxG1 GLN 302 HA -0.17 0.09 0.67 -0.75 4.36 4.20 2gjxG1 GLN 302 HB2 -0.38 -0.03 -0.18 -0.04 2.15 1.52 2gjxG1 GLN 302 HB3 -0.37 0.09 0.10 -0.04 2.02 1.80 2gjxG1 GLN 302 HG2 -1.41 -0.05 -0.05 -0.04 2.40 0.85 2gjxG1 GLN 302 HG3 -0.51 0.04 -0.16 -0.04 2.39 1.71 2gjxG1 GLN 302 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2gjxG1 GLN 302 HE22 -0.31 0.01 -0.08 -0.04 7.69 7.28 2gjxG1 LYS 303 H -0.10 0.13 -0.05 -0.55 8.42 7.84 2gjxG1 LYS 303 HA -0.13 0.12 0.44 -0.75 4.32 3.99 2gjxG1 LYS 303 HB2 -0.03 -0.03 0.09 -0.04 1.87 1.86 2gjxG1 LYS 303 HB3 -0.06 0.08 0.05 -0.04 1.79 1.82 2gjxG1 LYS 303 HG2 -0.03 -0.01 -0.23 -0.04 1.46 1.16 2gjxG1 LYS 303 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 2gjxG1 LYS 303 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 2gjxG1 LYS 303 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.65 2gjxG1 LYS 303 HE2 -0.08 -0.23 0.10 -0.04 2.99 2.74 2gjxG1 LYS 303 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2gjxG1 ASP 304 H -0.02 0.17 0.16 -0.55 8.40 8.16 2gjxG1 ASP 304 HA 0.02 0.07 0.32 -0.75 4.63 4.28 2gjxG1 ASP 304 HB2 -0.02 0.19 -0.14 -0.04 2.71 2.70 2gjxG1 ASP 304 HB3 0.00 -0.07 0.18 -0.04 2.70 2.77 2gjxG1 LEU 305 H -0.12 0.14 -0.39 -0.55 8.37 7.46 2gjxG1 LEU 305 HA -0.12 0.08 0.68 -0.75 4.35 4.24 2gjxG1 LEU 305 HB2 -0.33 0.06 -0.12 -0.04 1.64 1.22 2gjxG1 LEU 305 HB3 -0.20 0.10 0.02 -0.04 1.64 1.52 2gjxG1 LEU 305 HG -0.14 -0.08 -0.24 -0.04 1.64 1.14 2gjxG1 LEU 305 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 2gjxG1 LEU 305 HD23 -0.33 0.00 -0.13 -0.04 0.89 0.39 2gjxG1 LEU 306 H -0.08 0.05 0.03 -0.55 8.37 7.83 2gjxG1 LEU 306 HA 0.00 0.09 0.59 -0.75 4.35 4.28 2gjxG1 LEU 306 HB2 -0.05 -0.05 -0.03 -0.04 1.64 1.47 2gjxG1 LEU 306 HB3 0.12 0.16 -0.12 -0.04 1.64 1.76 2gjxG1 LEU 306 HG -0.12 -0.08 -0.08 -0.04 1.64 1.31 2gjxG1 LEU 306 HD13 -0.14 0.03 -0.03 -0.04 0.93 0.76 2gjxG1 LEU 306 HD23 -0.08 0.08 -0.21 -0.04 0.89 0.64 2gjxG1 THR 307 H 0.09 0.70 0.04 -0.55 8.28 8.56 2gjxG1 THR 307 HA 0.08 0.11 0.54 -0.75 4.39 4.36 2gjxG1 THR 307 HB 0.09 -0.10 -0.02 -0.04 4.32 4.25 2gjxG1 THR 307 HG23 0.18 0.00 -0.26 -0.04 1.22 1.10 2gjxG1 PRO 308 HA -0.68 0.14 0.65 -0.51 4.44 4.04 2gjxG1 PRO 308 HB2 -0.61 0.05 -0.02 -0.04 2.28 1.66 2gjxG1 PRO 308 HB3 -0.43 0.03 0.08 -0.04 2.02 1.66 2gjxG1 PRO 308 HG2 -0.26 -0.03 0.14 -0.04 2.03 1.84 2gjxG1 PRO 308 HG3 -0.09 0.02 0.09 -0.04 2.03 2.01 2gjxG1 PRO 308 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.84 2gjxG1 PRO 308 HD3 0.03 0.31 0.25 -0.04 3.65 4.21 2gjxG1 CYS 309 H -0.43 0.66 0.37 -0.55 8.50 8.56 2gjxG1 CYS 309 HA -0.21 0.08 0.63 -0.75 4.58 4.33 2gjxG1 CYS 309 HB2 -0.19 0.02 0.01 -0.04 2.97 2.77 2gjxG1 CYS 309 HB3 -0.13 0.02 -0.06 -0.04 2.97 2.76 2gjxG1 TYR 310 H -0.04 0.20 0.21 -0.55 8.29 8.11 2gjxG1 TYR 310 HA -0.06 0.15 0.87 -0.75 4.56 4.76 2gjxG1 TYR 310 HB2 -0.02 0.25 0.23 -0.04 3.06 3.48 2gjxG1 TYR 310 HB3 -0.02 -0.08 0.09 -0.04 2.98 2.93 2gjxG1 TYR 310 HD2 -0.02 0.14 0.17 -0.04 7.15 7.39 2gjxG1 TYR 310 HE2 -0.02 -0.08 0.05 -0.04 6.85 6.75 2gjxG1 SER 311 H 0.12 0.15 0.09 -0.55 8.46 8.27 2gjxG1 SER 311 HA 0.03 0.04 0.21 -0.75 4.49 4.02 2gjxG1 SER 311 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.84 2gjxG1 SER 311 HB3 0.04 0.24 0.00 -0.04 3.93 4.16 2gjxG1 ASP 317 HA -0.06 -0.04 0.79 -0.75 4.63 4.57 2gjxG1 ASP 317 HB2 -0.12 -0.02 -0.01 -0.04 2.71 2.53 2gjxG1 ASP 317 HB3 -0.23 -0.02 0.20 -0.04 2.70 2.61 2gjxG1 SER 318 H -0.22 0.20 0.23 -0.55 8.46 8.12 2gjxG1 SER 318 HA -0.00 0.22 0.98 -0.75 4.49 4.94 2gjxG1 SER 318 HB2 -0.06 0.03 -0.21 -0.04 3.95 3.67 2gjxG1 SER 318 HB3 -0.12 -0.01 -0.01 -0.04 3.93 3.75 2gjxG1 PHE 319 H 0.13 0.23 0.19 -0.55 8.34 8.34 2gjxG1 PHE 319 HA -0.10 0.14 1.04 -0.75 4.62 4.95 2gjxG1 PHE 319 HB2 -0.06 -0.00 0.07 -0.04 3.15 3.11 2gjxG1 PHE 319 HB3 -0.08 0.07 -0.07 -0.04 3.06 2.93 2gjxG1 PHE 319 HD2 -0.06 0.01 -0.34 -0.04 7.28 6.84 2gjxG1 PHE 319 HE2 -0.05 0.02 -0.12 -0.04 7.38 7.19 2gjxG1 PHE 319 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 2gjxG1 GLY 320 H -0.01 0.76 0.21 -0.55 8.43 8.85 2gjxG1 GLY 320 HA2 -0.13 0.10 0.80 -0.51 4.01 4.27 2gjxG1 GLY 320 HA3 -0.18 -0.07 0.40 -0.51 4.01 3.64 2gjxG1 PRO 321 HA -0.18 0.24 0.60 -0.51 4.44 4.59 2gjxG1 PRO 321 HB2 -0.23 0.07 0.00 -0.04 2.28 2.08 2gjxG1 PRO 321 HB3 -0.39 -0.07 0.10 -0.04 2.02 1.61 2gjxG1 PRO 321 HG2 -1.15 0.04 -0.05 -0.04 2.03 0.83 2gjxG1 PRO 321 HG3 -1.12 0.05 0.04 -0.04 2.03 0.95 2gjxG1 PRO 321 HD2 -0.47 -0.01 0.20 -0.04 3.68 3.36 2gjxG1 PRO 321 HD3 -0.44 0.10 0.23 -0.04 3.65 3.50 2gjxG1 ILE 322 H -0.14 0.39 0.24 -0.55 8.25 8.19 2gjxG1 ILE 322 HA -0.04 0.09 0.47 -0.75 4.18 3.94 2gjxG1 ILE 322 HB -0.29 -0.13 0.10 -0.04 1.89 1.53 2gjxG1 ILE 322 HG12 -0.19 0.04 -0.06 -0.04 1.49 1.23 2gjxG1 ILE 322 HG13 -0.27 0.07 0.10 -0.04 1.21 1.06 2gjxG1 ILE 322 HG23 -0.06 0.04 -0.19 -0.04 0.93 0.68 2gjxG1 ILE 322 HD13 -0.36 -0.02 -0.03 -0.04 0.88 0.43 2gjxG1 ASN 323 H 0.01 0.68 0.27 -0.55 8.53 8.95 2gjxG1 ASN 323 HA 0.10 0.09 0.56 -0.75 4.76 4.76 2gjxG1 ASN 323 HB2 0.05 0.06 -0.19 -0.04 2.88 2.76 2gjxG1 ASN 323 HB3 -0.02 0.07 0.09 -0.04 2.79 2.89 2gjxG1 ASN 323 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 2gjxG1 ASN 323 HD22 0.03 0.12 -0.06 -0.04 7.74 7.79 2gjxG1 PRO 324 HA 0.04 0.15 0.45 -0.51 4.44 4.57 2gjxG1 PRO 324 HB2 0.19 0.05 0.11 -0.04 2.28 2.58 2gjxG1 PRO 324 HB3 0.15 -0.00 0.03 -0.04 2.02 2.16 2gjxG1 PRO 324 HG2 -0.66 0.00 -0.05 -0.04 2.03 1.28 2gjxG1 PRO 324 HG3 -0.88 0.02 0.00 -0.04 2.03 1.13 2gjxG1 PRO 324 HD2 -0.49 0.00 0.12 -0.04 3.68 3.28 2gjxG1 PRO 324 HD3 -0.19 0.35 0.34 -0.04 3.65 4.11 2gjxG1 THR 325 H -0.20 -0.03 -0.44 -0.55 8.28 7.06 2gjxG1 THR 325 HA -0.87 0.26 0.83 -0.75 4.39 3.86 2gjxG1 THR 325 HB -0.56 0.03 0.01 -0.04 4.32 3.75 2gjxG1 THR 325 HG23 -0.70 -0.01 -0.08 -0.04 1.22 0.39 2gjxG1 LEU 326 H -0.07 0.04 -0.01 -0.55 8.37 7.79 2gjxG1 LEU 326 HA 0.04 0.12 0.51 -0.75 4.35 4.27 2gjxG1 LEU 326 HB2 -0.01 0.13 0.14 -0.04 1.64 1.85 2gjxG1 LEU 326 HB3 0.03 -0.20 0.09 -0.04 1.64 1.52 2gjxG1 LEU 326 HG 0.03 0.00 0.06 -0.04 1.64 1.69 2gjxG1 LEU 326 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2gjxG1 LEU 326 HD23 0.01 0.06 0.06 -0.04 0.89 0.98 2gjxG1 ASN 327 H 0.10 0.17 0.19 -0.55 8.53 8.45 2gjxG1 ASN 327 HA 0.28 0.20 0.62 -0.75 4.76 5.10 2gjxG1 ASN 327 HB2 0.14 0.04 0.08 -0.04 2.88 3.10 2gjxG1 ASN 327 HB3 0.14 0.09 0.09 -0.04 2.79 3.07 2gjxG1 ASN 327 HD21 0.07 0.01 -0.01 -0.04 7.03 7.07 2gjxG1 ASN 327 HD22 0.08 0.04 0.00 -0.04 7.74 7.83 2gjxG1 THR 328 H 0.08 0.08 -0.07 -0.55 8.28 7.82 2gjxG1 THR 328 HA 0.11 0.11 0.46 -0.75 4.39 4.32 2gjxG1 THR 328 HB 0.04 0.08 0.01 -0.04 4.32 4.41 2gjxG1 THR 328 HG23 0.06 -0.00 0.03 -0.04 1.22 1.26 2gjxG1 THR 329 H 0.02 0.12 -0.47 -0.55 8.28 7.40 2gjxG1 THR 329 HA -0.01 0.10 0.41 -0.75 4.39 4.14 2gjxG1 THR 329 HB -0.33 0.15 0.06 -0.04 4.32 4.16 2gjxG1 THR 329 HG23 -0.23 -0.00 -0.18 -0.04 1.22 0.76 2gjxG1 TYR 330 H 0.09 0.24 -0.20 -0.55 8.29 7.88 2gjxG1 TYR 330 HA 0.12 0.06 0.40 -0.75 4.56 4.39 2gjxG1 TYR 330 HB2 0.08 0.06 0.03 -0.04 3.06 3.19 2gjxG1 TYR 330 HB3 0.04 0.03 0.02 -0.04 2.98 3.03 2gjxG1 TYR 330 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 2gjxG1 TYR 330 HE2 -0.03 0.08 -0.14 -0.04 6.85 6.72 2gjxG1 SER 331 H 0.20 0.31 -0.34 -0.55 8.46 8.08 2gjxG1 SER 331 HA 0.16 0.09 0.53 -0.75 4.49 4.52 2gjxG1 SER 331 HB2 0.15 0.08 0.10 -0.04 3.95 4.24 2gjxG1 SER 331 HB3 0.17 0.04 0.09 -0.04 3.93 4.19 2gjxG1 PHE 332 H 0.27 0.39 -0.31 -0.55 8.34 8.14 2gjxG1 PHE 332 HA 0.15 0.03 0.45 -0.75 4.62 4.49 2gjxG1 PHE 332 HB2 -0.07 0.02 0.10 -0.04 3.15 3.16 2gjxG1 PHE 332 HB3 -0.04 0.19 0.23 -0.04 3.06 3.39 2gjxG1 PHE 332 HD2 -0.64 0.04 -0.04 -0.04 7.28 6.60 2gjxG1 PHE 332 HE2 -0.68 -0.02 -0.08 -0.04 7.38 6.57 2gjxG1 PHE 332 HZ -0.54 -0.01 -0.07 -0.04 7.32 6.66 2gjxG1 LEU 333 H 0.22 0.55 -0.04 -0.55 8.37 8.55 2gjxG1 LEU 333 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 2gjxG1 LEU 333 HB2 0.21 0.06 0.05 -0.04 1.64 1.92 2gjxG1 LEU 333 HB3 0.39 -0.01 -0.02 -0.04 1.64 1.95 2gjxG1 LEU 333 HG 0.26 0.24 0.04 -0.04 1.64 2.15 2gjxG1 LEU 333 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.83 2gjxG1 LEU 333 HD23 0.34 -0.02 -0.05 -0.04 0.89 1.12 2gjxG1 THR 334 H 0.16 0.37 -0.47 -0.55 8.28 7.79 2gjxG1 THR 334 HA 0.14 0.06 0.41 -0.75 4.39 4.25 2gjxG1 THR 334 HB 0.12 0.07 0.11 -0.04 4.32 4.58 2gjxG1 THR 334 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 2gjxG1 THR 335 H 0.14 0.42 -0.16 -0.55 8.28 8.13 2gjxG1 THR 335 HA 0.08 0.06 0.42 -0.75 4.39 4.19 2gjxG1 THR 335 HB 0.41 0.08 0.12 -0.04 4.32 4.88 2gjxG1 THR 335 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2gjxG1 PHE 336 H 0.04 0.58 -0.17 -0.55 8.34 8.24 2gjxG1 PHE 336 HA -0.06 -0.04 0.44 -0.75 4.62 4.20 2gjxG1 PHE 336 HB2 -0.90 0.04 0.03 -0.04 3.15 2.28 2gjxG1 PHE 336 HB3 -0.55 0.04 0.11 -0.04 3.06 2.63 2gjxG1 PHE 336 HD2 -0.64 0.01 -0.11 -0.04 7.28 6.51 2gjxG1 PHE 336 HE2 -0.55 -0.00 -0.08 -0.04 7.38 6.70 2gjxG1 PHE 336 HZ -0.70 -0.01 -0.09 -0.04 7.32 6.47 2gjxG1 PHE 337 H 0.19 0.76 0.02 -0.55 8.34 8.75 2gjxG1 PHE 337 HA -0.17 -0.04 0.40 -0.75 4.62 4.06 2gjxG1 PHE 337 HB2 0.03 0.19 0.08 -0.04 3.15 3.41 2gjxG1 PHE 337 HB3 -0.01 0.04 -0.03 -0.04 3.06 3.02 2gjxG1 PHE 337 HD2 0.06 0.11 0.01 -0.04 7.28 7.42 2gjxG1 PHE 337 HE2 0.16 -0.04 -0.07 -0.04 7.38 7.38 2gjxG1 PHE 337 HZ 0.22 0.08 -0.02 -0.04 7.32 7.56 2gjxG1 LYS 338 H 0.05 0.28 -0.63 -0.55 8.42 7.57 2gjxG1 LYS 338 HA 0.02 0.12 0.50 -0.75 4.32 4.22 2gjxG1 LYS 338 HB2 0.04 0.15 0.11 -0.04 1.87 2.13 2gjxG1 LYS 338 HB3 0.01 0.09 0.12 -0.04 1.79 1.96 2gjxG1 LYS 338 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.36 2gjxG1 LYS 338 HG3 -0.01 -0.05 -0.16 -0.04 1.46 1.20 2gjxG1 LYS 338 HD2 0.00 0.03 0.12 -0.04 1.69 1.80 2gjxG1 LYS 338 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 2gjxG1 LYS 338 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2gjxG1 LYS 338 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2gjxG1 GLU 339 H -0.12 0.37 -0.14 -0.55 8.60 8.16 2gjxG1 GLU 339 HA -0.08 0.05 0.50 -0.75 4.29 4.01 2gjxG1 GLU 339 HB2 -0.11 -0.01 0.18 -0.04 2.09 2.11 2gjxG1 GLU 339 HB3 -0.31 0.23 0.26 -0.04 1.99 2.12 2gjxG1 GLU 339 HG2 -0.13 0.05 -0.23 -0.04 2.34 1.99 2gjxG1 GLU 339 HG3 -0.09 0.01 0.07 -0.04 2.34 2.30 2gjxG1 ILE 340 H -0.34 0.41 -0.09 -0.55 8.25 7.69 2gjxG1 ILE 340 HA -0.08 -0.07 0.36 -0.75 4.18 3.65 2gjxG1 ILE 340 HB -0.07 0.17 0.08 -0.04 1.89 2.03 2gjxG1 ILE 340 HG12 -1.04 0.27 -0.02 -0.04 1.49 0.66 2gjxG1 ILE 340 HG13 -1.03 -0.04 -0.09 -0.04 1.21 0.01 2gjxG1 ILE 340 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 2gjxG1 ILE 340 HD13 -1.17 -0.04 -0.07 -0.04 0.88 -0.44 2gjxG1 SER 341 H -0.00 0.44 -0.31 -0.55 8.46 8.04 2gjxG1 SER 341 HA 0.04 0.14 0.38 -0.75 4.49 4.30 2gjxG1 SER 341 HB2 0.00 0.08 0.03 -0.04 3.95 4.03 2gjxG1 SER 341 HB3 0.03 -0.02 0.08 -0.04 3.93 3.98 2gjxG1 GLU 342 H -0.03 0.21 -0.38 -0.55 8.60 7.85 2gjxG1 GLU 342 HA -0.03 0.07 0.51 -0.75 4.29 4.09 2gjxG1 GLU 342 HB2 -0.05 0.03 0.20 -0.04 2.09 2.23 2gjxG1 GLU 342 HB3 -0.04 -0.11 0.03 -0.04 1.99 1.83 2gjxG1 GLU 342 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 2gjxG1 GLU 342 HG3 -0.02 0.20 0.06 -0.04 2.34 2.54 2gjxG1 VAL 343 H -0.07 0.56 -0.02 -0.55 8.24 8.16 2gjxG1 VAL 343 HA -0.14 -0.03 0.41 -0.75 4.13 3.61 2gjxG1 VAL 343 HB -0.24 0.00 0.16 -0.04 2.12 2.00 2gjxG1 VAL 343 HG13 -0.50 -0.03 -0.11 -0.04 0.97 0.28 2gjxG1 VAL 343 HG23 -0.08 0.03 0.02 -0.04 0.95 0.88 2gjxG1 PHE 344 H 0.06 0.64 0.11 -0.55 8.34 8.60 2gjxG1 PHE 344 HA -0.08 0.02 0.73 -0.75 4.62 4.54 2gjxG1 PHE 344 HB2 -0.03 0.13 0.18 -0.04 3.15 3.39 2gjxG1 PHE 344 HB3 -0.03 -0.01 0.11 -0.04 3.06 3.09 2gjxG1 PHE 344 HD2 -0.03 0.10 0.08 -0.04 7.28 7.39 2gjxG1 PHE 344 HE2 -0.09 -0.06 -0.04 -0.04 7.38 7.15 2gjxG1 PHE 344 HZ -0.42 -0.08 -0.04 -0.04 7.32 6.74 2gjxG1 PRO 345 HA -0.13 0.21 0.38 -0.51 4.44 4.38 2gjxG1 PRO 345 HB2 -0.82 -0.06 0.02 -0.04 2.28 1.39 2gjxG1 PRO 345 HB3 -0.57 0.03 0.11 -0.04 2.02 1.55 2gjxG1 PRO 345 HG2 -0.77 -0.04 0.10 -0.04 2.03 1.28 2gjxG1 PRO 345 HG3 -1.39 -0.02 0.10 -0.04 2.03 0.69 2gjxG1 PRO 345 HD2 -0.09 -0.03 0.31 -0.04 3.68 3.83 2gjxG1 PRO 345 HD3 -0.24 0.36 0.36 -0.04 3.65 4.09 2gjxG1 ASP 346 H -0.03 0.00 -0.18 -0.55 8.40 7.64 2gjxG1 ASP 346 HA 0.00 0.02 0.37 -0.75 4.63 4.27 2gjxG1 ASP 346 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 2gjxG1 ASP 346 HB3 0.05 0.14 0.07 -0.04 2.70 2.93 2gjxG1 GLN 347 H 0.03 0.04 0.17 -0.55 8.47 8.16 2gjxG1 GLN 347 HA -0.14 0.32 0.56 -0.75 4.36 4.34 2gjxG1 GLN 347 HB2 -0.18 -0.12 0.11 -0.04 2.15 1.92 2gjxG1 GLN 347 HB3 -0.36 -0.03 0.22 -0.04 2.02 1.81 2gjxG1 GLN 347 HG2 -0.07 0.13 0.07 -0.04 2.40 2.49 2gjxG1 GLN 347 HG3 -0.02 0.02 0.09 -0.04 2.39 2.44 2gjxG1 GLN 347 HE21 0.04 -0.07 0.00 -0.04 6.97 6.90 2gjxG1 GLN 347 HE22 0.03 0.09 0.01 -0.04 7.69 7.78 2gjxG1 PHE 348 H 0.09 0.11 -0.51 -0.55 8.34 7.48 2gjxG1 PHE 348 HA -0.03 0.37 0.83 -0.75 4.62 5.03 2gjxG1 PHE 348 HB2 -0.02 -0.07 -0.12 -0.04 3.15 2.90 2gjxG1 PHE 348 HB3 -0.05 -0.08 -0.24 -0.04 3.06 2.65 2gjxG1 PHE 348 HD2 -0.03 -0.08 -0.35 -0.04 7.28 6.78 2gjxG1 PHE 348 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 2gjxG1 PHE 348 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 2gjxG1 ILE 349 H 0.10 0.45 0.13 -0.55 8.25 8.38 2gjxG1 ILE 349 HA 0.03 0.23 0.90 -0.75 4.18 4.59 2gjxG1 ILE 349 HB 0.04 0.01 0.07 -0.04 1.89 1.96 2gjxG1 ILE 349 HG12 0.05 0.06 -0.17 -0.04 1.49 1.39 2gjxG1 ILE 349 HG13 0.03 0.02 -0.47 -0.04 1.21 0.75 2gjxG1 ILE 349 HG23 0.26 -0.03 -0.25 -0.04 0.93 0.88 2gjxG1 ILE 349 HD13 0.12 -0.00 -0.14 -0.04 0.88 0.82 2gjxG1 HIS 350 H 0.05 0.57 0.12 -0.55 8.41 8.60 2gjxG1 HIS 350 HA -0.09 0.17 0.67 -0.75 4.63 4.62 2gjxG1 HIS 350 HB2 -0.29 0.04 -0.07 -0.04 3.26 2.90 2gjxG1 HIS 350 HB3 -0.13 -0.05 0.07 -0.04 3.20 3.04 2gjxG1 HIS 350 HD2 -0.08 -0.10 -0.35 -0.04 6.97 6.40 2gjxG1 HIS 350 HE1 -1.07 0.02 -0.30 -0.04 7.75 6.36 2gjxG1 LEU 351 H -0.14 0.56 0.38 -0.55 8.37 8.62 2gjxG1 LEU 351 HA 0.23 0.12 0.39 -0.75 4.35 4.34 2gjxG1 LEU 351 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 2gjxG1 LEU 351 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.59 2gjxG1 LEU 351 HG -0.07 0.16 0.08 -0.04 1.64 1.76 2gjxG1 LEU 351 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.62 2gjxG1 LEU 351 HD23 -0.20 -0.01 -0.17 -0.04 0.89 0.48 2gjxG1 GLY 352 H 0.04 0.19 0.01 -0.55 8.43 8.13 2gjxG1 GLY 352 HA2 0.64 -0.01 0.23 -0.51 4.01 4.35 2gjxG1 GLY 352 HA3 0.48 0.00 0.74 -0.51 4.01 4.71 2gjxG1 GLY 353 H 0.34 0.15 0.20 -0.55 8.43 8.58 2gjxG1 GLY 353 HA2 0.24 0.06 0.36 -0.51 4.01 4.16 2gjxG1 GLY 353 HA3 0.28 0.12 0.46 -0.51 4.01 4.36 2gjxG1 ASP 354 H 0.24 0.11 0.02 -0.55 8.40 8.23 2gjxG1 ASP 354 HA 0.22 0.15 0.90 -0.75 4.63 5.15 2gjxG1 ASP 354 HB2 -0.22 0.01 0.03 -0.04 2.71 2.48 2gjxG1 ASP 354 HB3 -0.10 0.02 -0.17 -0.04 2.70 2.41 2gjxG1 GLU 355 H 0.13 0.14 0.12 -0.55 8.60 8.45 2gjxG1 GLU 355 HA -0.03 0.07 0.28 -0.75 4.29 3.86 2gjxG1 GLU 355 HB2 -0.03 0.04 -0.17 -0.04 2.09 1.89 2gjxG1 GLU 355 HB3 -0.12 0.04 0.17 -0.04 1.99 2.05 2gjxG1 GLU 355 HG2 0.13 0.05 0.04 -0.04 2.34 2.52 2gjxG1 GLU 355 HG3 0.11 -0.10 -0.03 -0.04 2.34 2.28 2gjxG1 VAL 356 H -0.11 0.06 -0.37 -0.55 8.24 7.27 2gjxG1 VAL 356 HA -0.34 0.09 0.58 -0.75 4.13 3.70 2gjxG1 VAL 356 HB -0.13 0.02 -0.00 -0.04 2.12 1.96 2gjxG1 VAL 356 HG13 -0.38 0.01 -0.25 -0.04 0.97 0.31 2gjxG1 VAL 356 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.68 2gjxG1 GLU 357 H -0.47 0.22 0.18 -0.55 8.60 7.99 2gjxG1 GLU 357 HA -0.60 0.13 0.71 -0.75 4.29 3.77 2gjxG1 GLU 357 HB2 -0.35 0.04 0.21 -0.04 2.09 1.95 2gjxG1 GLU 357 HB3 -0.29 -0.07 0.07 -0.04 1.99 1.65 2gjxG1 GLU 357 HG2 -0.24 0.01 -0.04 -0.04 2.34 2.03 2gjxG1 GLU 357 HG3 -0.29 0.11 -0.08 -0.04 2.34 2.04 2gjxG1 PHE 358 H -0.66 0.25 0.13 -0.55 8.34 7.51 2gjxG1 PHE 358 HA -0.55 0.13 0.45 -0.75 4.62 3.89 2gjxG1 PHE 358 HB2 -0.08 0.04 0.05 -0.04 3.15 3.12 2gjxG1 PHE 358 HB3 0.03 -0.00 0.13 -0.04 3.06 3.17 2gjxG1 PHE 358 HD2 0.12 0.00 -0.06 -0.04 7.28 7.30 2gjxG1 PHE 358 HE2 0.17 -0.00 -0.03 -0.04 7.38 7.47 2gjxG1 PHE 358 HZ 0.11 0.03 0.00 -0.04 7.32 7.42 2gjxG1 LYS 359 H -0.26 0.09 -0.69 -0.55 8.42 7.00 2gjxG1 LYS 359 HA -0.11 0.11 0.35 -0.75 4.32 3.92 2gjxG1 LYS 359 HB2 -0.16 0.05 -0.02 -0.04 1.87 1.71 2gjxG1 LYS 359 HB3 -0.10 0.07 0.03 -0.04 1.79 1.76 2gjxG1 LYS 359 HG2 -0.21 -0.12 -0.03 -0.04 1.46 1.06 2gjxG1 LYS 359 HG3 -0.13 0.09 -0.00 -0.04 1.46 1.38 2gjxG1 LYS 359 HD2 -0.06 0.09 -0.02 -0.04 1.69 1.66 2gjxG1 LYS 359 HD3 -0.07 -0.09 -0.13 -0.04 1.68 1.35 2gjxG1 LYS 359 HE2 -0.17 -0.12 0.02 -0.04 2.99 2.68 2gjxG1 LYS 359 HE3 -0.10 0.07 -0.01 -0.04 2.99 2.91 2gjxG1 CYS 360 H -0.30 0.17 -0.11 -0.55 8.50 7.72 2gjxG1 CYS 360 HA -0.10 0.15 0.41 -0.75 4.58 4.28 2gjxG1 CYS 360 HB2 -0.21 -0.00 0.05 -0.04 2.97 2.76 2gjxG1 CYS 360 HB3 -0.29 0.02 0.02 -0.04 2.97 2.68 2gjxG1 TRP 361 H -0.17 0.05 -0.27 -0.55 7.97 7.03 2gjxG1 TRP 361 HA -0.04 0.08 0.37 -0.75 4.62 4.28 2gjxG1 TRP 361 HB2 -0.22 0.03 0.03 -0.04 3.23 3.02 2gjxG1 TRP 361 HB3 0.04 0.01 -0.05 -0.04 3.23 3.19 2gjxG1 TRP 361 HD1 -0.03 -0.00 -0.13 -0.04 7.22 7.02 2gjxG1 TRP 361 HE1 -0.07 0.20 -0.26 -0.04 10.20 10.03 2gjxG1 TRP 361 HE3 0.25 -0.03 -0.02 -0.04 7.59 7.75 2gjxG1 TRP 361 HZ2 -0.15 0.16 -0.05 -0.04 7.44 7.35 2gjxG1 TRP 361 HZ3 0.40 0.03 -0.08 -0.04 7.13 7.44 2gjxG1 TRP 361 HH2 0.06 -0.03 -0.08 -0.04 7.19 7.10 2gjxG1 GLU 362 H -0.22 0.27 -0.36 -0.55 8.60 7.75 2gjxG1 GLU 362 HA -0.07 0.04 0.35 -0.75 4.29 3.85 2gjxG1 GLU 362 HB2 -0.55 0.03 0.11 -0.04 2.09 1.65 2gjxG1 GLU 362 HB3 -0.12 0.11 0.10 -0.04 1.99 2.04 2gjxG1 GLU 362 HG2 0.09 0.01 -0.17 -0.04 2.34 2.23 2gjxG1 GLU 362 HG3 0.26 -0.02 0.04 -0.04 2.34 2.58 2gjxG1 SER 363 H 0.01 0.26 -0.24 -0.55 8.46 7.95 2gjxG1 SER 363 HA 0.08 0.11 0.54 -0.75 4.49 4.47 2gjxG1 SER 363 HB2 0.09 -0.03 0.21 -0.04 3.95 4.18 2gjxG1 SER 363 HB3 0.04 -0.02 0.09 -0.04 3.93 3.99 2gjxG1 ASN 364 H 0.15 0.39 -0.83 -0.55 8.53 7.69 2gjxG1 ASN 364 HA 0.33 0.24 1.01 -0.75 4.76 5.58 2gjxG1 ASN 364 HB2 0.16 0.22 -0.02 -0.04 2.88 3.20 2gjxG1 ASN 364 HB3 0.17 -0.01 0.21 -0.04 2.79 3.12 2gjxG1 ASN 364 HD21 0.25 -0.04 0.07 -0.04 7.03 7.27 2gjxG1 ASN 364 HD22 0.35 0.18 0.13 -0.04 7.74 8.36 2gjxG1 PRO 365 HA 0.06 0.09 0.38 -0.51 4.44 4.47 2gjxG1 PRO 365 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 2gjxG1 PRO 365 HB3 -0.02 0.07 0.10 -0.04 2.02 2.12 2gjxG1 PRO 365 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 2gjxG1 PRO 365 HG3 -0.20 0.09 0.08 -0.04 2.03 1.96 2gjxG1 PRO 365 HD2 0.17 0.16 0.31 -0.04 3.68 4.28 2gjxG1 PRO 365 HD3 -0.02 0.23 0.06 -0.04 3.65 3.88 2gjxG1 LYS 366 H 0.11 0.16 -0.21 -0.55 8.42 7.93 2gjxG1 LYS 366 HA 0.06 0.12 0.49 -0.75 4.32 4.24 2gjxG1 LYS 366 HB2 0.09 0.00 0.06 -0.04 1.87 1.99 2gjxG1 LYS 366 HB3 0.06 0.02 -0.00 -0.04 1.79 1.83 2gjxG1 LYS 366 HG2 0.07 0.04 0.02 -0.04 1.46 1.56 2gjxG1 LYS 366 HG3 0.06 0.03 0.02 -0.04 1.46 1.52 2gjxG1 LYS 366 HD2 0.07 -0.15 0.02 -0.04 1.69 1.59 2gjxG1 LYS 366 HD3 0.18 0.05 0.05 -0.04 1.68 1.92 2gjxG1 LYS 366 HE2 0.04 0.03 0.02 -0.04 2.99 3.04 2gjxG1 LYS 366 HE3 0.09 0.03 0.02 -0.04 2.99 3.09 2gjxG1 ILE 367 H 0.11 0.21 -0.14 -0.55 8.25 7.88 2gjxG1 ILE 367 HA 0.07 0.04 0.53 -0.75 4.18 4.06 2gjxG1 ILE 367 HB 0.14 0.28 0.15 -0.04 1.89 2.43 2gjxG1 ILE 367 HG12 -0.10 -0.05 -0.00 -0.04 1.49 1.29 2gjxG1 ILE 367 HG13 0.05 -0.07 0.02 -0.04 1.21 1.17 2gjxG1 ILE 367 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.84 2gjxG1 ILE 367 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 2gjxG1 GLN 368 H 0.12 0.40 -0.19 -0.55 8.47 8.26 2gjxG1 GLN 368 HA 0.13 0.05 0.43 -0.75 4.36 4.22 2gjxG1 GLN 368 HB2 0.08 0.16 0.14 -0.04 2.15 2.49 2gjxG1 GLN 368 HB3 0.07 -0.03 0.02 -0.04 2.02 2.03 2gjxG1 GLN 368 HG2 0.15 0.24 -0.04 -0.04 2.40 2.71 2gjxG1 GLN 368 HG3 0.10 -0.05 -0.06 -0.04 2.39 2.34 2gjxG1 GLN 368 HE21 0.25 -0.09 0.05 -0.04 6.97 7.13 2gjxG1 GLN 368 HE22 0.16 0.11 0.06 -0.04 7.69 7.98 2gjxG1 ASP 369 H 0.08 0.35 -0.32 -0.55 8.40 7.96 2gjxG1 ASP 369 HA 0.02 0.05 0.48 -0.75 4.63 4.42 2gjxG1 ASP 369 HB2 0.07 0.19 0.15 -0.04 2.71 3.08 2gjxG1 ASP 369 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 2gjxG1 PHE 370 H 0.19 0.27 -0.24 -0.55 8.34 8.00 2gjxG1 PHE 370 HA -0.07 0.05 0.43 -0.75 4.62 4.28 2gjxG1 PHE 370 HB2 -0.04 0.01 0.14 -0.04 3.15 3.22 2gjxG1 PHE 370 HB3 -0.05 0.14 0.14 -0.04 3.06 3.24 2gjxG1 PHE 370 HD2 -0.09 -0.01 -0.07 -0.04 7.28 7.06 2gjxG1 PHE 370 HE2 -0.37 0.01 -0.00 -0.04 7.38 6.98 2gjxG1 PHE 370 HZ -1.26 0.04 0.01 -0.04 7.32 6.07 2gjxG1 MET 371 H 0.11 0.50 -0.22 -0.55 8.47 8.31 2gjxG1 MET 371 HA 0.08 -0.02 0.47 -0.75 4.52 4.30 2gjxG1 MET 371 HB2 0.01 0.19 0.16 -0.04 2.15 2.47 2gjxG1 MET 371 HB3 -0.06 0.03 0.01 -0.04 2.03 1.98 2gjxG1 MET 371 HG2 0.15 0.26 0.01 -0.04 2.63 3.01 2gjxG1 MET 371 HG3 0.01 0.00 -0.08 -0.04 2.56 2.46 2gjxG1 MET 371 HE3 -0.56 0.02 -0.48 -0.04 2.10 1.03 2gjxG1 ARG 372 H -0.04 0.44 -0.19 -0.55 8.46 8.11 2gjxG1 ARG 372 HA -0.10 -0.00 0.62 -0.75 4.34 4.10 2gjxG1 ARG 372 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.90 2gjxG1 ARG 372 HB3 -0.04 0.08 0.19 -0.04 1.80 1.99 2gjxG1 ARG 372 HG2 -0.06 0.03 -0.16 -0.04 1.67 1.45 2gjxG1 ARG 372 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 2gjxG1 ARG 372 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2gjxG1 ARG 372 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.12 2gjxG1 GLN 373 H -0.15 0.60 -0.01 -0.55 8.47 8.37 2gjxG1 GLN 373 HA -0.14 0.04 0.49 -0.75 4.36 3.99 2gjxG1 GLN 373 HB2 -0.25 -0.00 0.17 -0.04 2.15 2.03 2gjxG1 GLN 373 HB3 -0.19 -0.03 -0.00 -0.04 2.02 1.76 2gjxG1 GLN 373 HG2 -0.07 -0.04 0.03 -0.04 2.40 2.28 2gjxG1 GLN 373 HG3 -0.06 0.12 0.06 -0.04 2.39 2.46 2gjxG1 GLN 373 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 2gjxG1 GLN 373 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2gjxG1 LYS 374 H -0.47 0.37 -0.17 -0.55 8.42 7.59 2gjxG1 LYS 374 HA -0.45 0.12 0.63 -0.75 4.32 3.86 2gjxG1 LYS 374 HB2 -1.04 -0.05 0.08 -0.04 1.87 0.82 2gjxG1 LYS 374 HB3 -1.01 -0.02 -0.00 -0.04 1.79 0.71 2gjxG1 LYS 374 HG2 -1.15 0.03 0.07 -0.04 1.46 0.37 2gjxG1 LYS 374 HG3 -1.34 -0.05 0.02 -0.04 1.46 0.05 2gjxG1 LYS 374 HD2 -0.60 -0.02 -0.01 -0.04 1.69 1.03 2gjxG1 LYS 374 HD3 -0.37 0.01 0.01 -0.04 1.68 1.28 2gjxG1 LYS 374 HE2 -0.46 -0.05 -0.10 -0.04 2.99 2.34 2gjxG1 LYS 374 HE3 -0.20 -0.02 -0.04 -0.04 2.99 2.69 2gjxG1 GLY 375 H -0.42 0.26 -0.12 -0.55 8.43 7.61 2gjxG1 GLY 375 HA2 -0.22 0.01 0.30 -0.51 4.01 3.59 2gjxG1 GLY 375 HA3 -0.28 0.18 0.75 -0.51 4.01 4.14 2gjxG1 PHE 376 H -0.25 0.42 0.27 -0.55 8.34 8.22 2gjxG1 PHE 376 HA -0.10 0.21 0.78 -0.75 4.62 4.76 2gjxG1 PHE 376 HB2 -0.17 -0.00 -0.00 -0.04 3.15 2.94 2gjxG1 PHE 376 HB3 -0.15 -0.01 0.06 -0.04 3.06 2.92 2gjxG1 PHE 376 HD2 -0.11 0.00 -0.07 -0.04 7.28 7.07 2gjxG1 PHE 376 HE2 -0.15 0.03 -0.08 -0.04 7.38 7.14 2gjxG1 PHE 376 HZ 0.07 0.02 -0.06 -0.04 7.32 7.31 2gjxG1 GLY 377 H -0.07 0.23 -0.04 -0.55 8.43 8.00 2gjxG1 GLY 377 HA2 -0.06 0.07 0.25 -0.51 4.01 3.76 2gjxG1 GLY 377 HA3 -0.06 0.03 0.43 -0.51 4.01 3.90 2gjxG1 THR 378 H -0.10 0.18 0.21 -0.55 8.28 8.03 2gjxG1 THR 378 HA -0.41 0.23 0.82 -0.75 4.39 4.27 2gjxG1 THR 378 HB 0.02 -0.02 0.18 -0.04 4.32 4.47 2gjxG1 THR 378 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2gjxG1 ASP 379 H -0.18 0.53 -0.02 -0.55 8.40 8.17 2gjxG1 ASP 379 HA -0.11 0.09 0.75 -0.75 4.63 4.61 2gjxG1 ASP 379 HB2 -0.05 0.05 0.17 -0.04 2.71 2.83 2gjxG1 ASP 379 HB3 -0.07 0.15 0.30 -0.04 2.70 3.04 2gjxG1 PHE 380 H -0.04 0.36 0.12 -0.55 8.34 8.23 2gjxG1 PHE 380 HA -0.13 0.11 0.43 -0.75 4.62 4.28 2gjxG1 PHE 380 HB2 -0.31 0.02 0.08 -0.04 3.15 2.89 2gjxG1 PHE 380 HB3 0.07 -0.04 0.11 -0.04 3.06 3.16 2gjxG1 PHE 380 HD2 0.09 -0.01 -0.01 -0.04 7.28 7.31 2gjxG1 PHE 380 HE2 0.10 0.05 -0.10 -0.04 7.38 7.39 2gjxG1 PHE 380 HZ 0.10 0.09 -0.01 -0.04 7.32 7.45 2gjxG1 LYS 381 H -0.23 0.12 -0.31 -0.55 8.42 7.44 2gjxG1 LYS 381 HA -0.29 0.09 0.59 -0.75 4.32 3.96 2gjxG1 LYS 381 HB2 -0.09 0.03 0.05 -0.04 1.87 1.82 2gjxG1 LYS 381 HB3 -0.02 0.17 0.10 -0.04 1.79 2.00 2gjxG1 LYS 381 HG2 0.04 0.01 0.04 -0.04 1.46 1.51 2gjxG1 LYS 381 HG3 -0.21 -0.11 0.02 -0.04 1.46 1.12 2gjxG1 LYS 381 HD2 0.06 0.08 0.01 -0.04 1.69 1.79 2gjxG1 LYS 381 HD3 0.11 -0.02 0.01 -0.04 1.68 1.74 2gjxG1 LYS 381 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2gjxG1 LYS 381 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 2gjxG1 LYS 382 H -0.21 0.28 -0.23 -0.55 8.42 7.71 2gjxG1 LYS 382 HA -0.15 0.23 0.72 -0.75 4.32 4.36 2gjxG1 LYS 382 HB2 -0.33 0.13 0.11 -0.04 1.87 1.74 2gjxG1 LYS 382 HB3 -0.53 0.03 0.04 -0.04 1.79 1.28 2gjxG1 LYS 382 HG2 -0.05 0.11 0.01 -0.04 1.46 1.48 2gjxG1 LYS 382 HG3 -0.07 -0.09 -0.02 -0.04 1.46 1.25 2gjxG1 LYS 382 HD2 0.09 0.01 0.06 -0.04 1.69 1.81 2gjxG1 LYS 382 HD3 0.15 0.02 0.02 -0.04 1.68 1.83 2gjxG1 LYS 382 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 2gjxG1 LYS 382 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2gjxG1 LEU 383 H -0.28 0.10 -0.27 -0.55 8.37 7.38 2gjxG1 LEU 383 HA -0.35 0.14 0.53 -0.75 4.35 3.91 2gjxG1 LEU 383 HB2 -0.17 0.03 0.04 -0.04 1.64 1.49 2gjxG1 LEU 383 HB3 -0.07 0.12 0.11 -0.04 1.64 1.75 2gjxG1 LEU 383 HG -0.88 -0.00 -0.19 -0.04 1.64 0.53 2gjxG1 LEU 383 HD13 -0.16 0.00 -0.03 -0.04 0.93 0.69 2gjxG1 LEU 383 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.47 2gjxG1 GLU 384 H 0.03 0.33 -0.28 -0.55 8.60 8.13 2gjxG1 GLU 384 HA 0.32 0.03 0.44 -0.75 4.29 4.33 2gjxG1 GLU 384 HB2 0.68 -0.00 0.09 -0.04 2.09 2.81 2gjxG1 GLU 384 HB3 0.23 0.22 0.09 -0.04 1.99 2.49 2gjxG1 GLU 384 HG2 0.29 0.00 -0.20 -0.04 2.34 2.39 2gjxG1 GLU 384 HG3 0.43 -0.09 -0.00 -0.04 2.34 2.63 2gjxG1 SER 385 H 0.01 0.15 -0.54 -0.55 8.46 7.53 2gjxG1 SER 385 HA 0.08 0.01 0.34 -0.75 4.49 4.17 2gjxG1 SER 385 HB2 -0.05 0.10 0.13 -0.04 3.95 4.09 2gjxG1 SER 385 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 2gjxG1 PHE 386 H 0.08 0.43 -0.31 -0.55 8.34 7.98 2gjxG1 PHE 386 HA 0.04 0.04 0.38 -0.75 4.62 4.33 2gjxG1 PHE 386 HB2 -0.02 0.05 0.13 -0.04 3.15 3.26 2gjxG1 PHE 386 HB3 0.04 0.10 0.14 -0.04 3.06 3.30 2gjxG1 PHE 386 HD2 0.22 0.02 -0.08 -0.04 7.28 7.39 2gjxG1 PHE 386 HE2 0.09 0.04 -0.01 -0.04 7.38 7.47 2gjxG1 PHE 386 HZ 0.12 -0.02 -0.01 -0.04 7.32 7.37 2gjxG1 TYR 387 H 0.33 0.34 -0.33 -0.55 8.29 8.08 2gjxG1 TYR 387 HA 0.24 0.07 0.38 -0.75 4.56 4.50 2gjxG1 TYR 387 HB2 0.15 0.04 0.10 -0.04 3.06 3.31 2gjxG1 TYR 387 HB3 0.17 0.08 0.16 -0.04 2.98 3.35 2gjxG1 TYR 387 HD2 0.12 0.02 -0.12 -0.04 7.15 7.13 2gjxG1 TYR 387 HE2 -0.02 0.01 -0.26 -0.04 6.85 6.54 2gjxG1 ILE 388 H 0.26 0.54 -0.01 -0.55 8.25 8.49 2gjxG1 ILE 388 HA -0.06 -0.01 0.32 -0.75 4.18 3.68 2gjxG1 ILE 388 HB 0.07 -0.01 0.00 -0.04 1.89 1.91 2gjxG1 ILE 388 HG12 0.15 -0.08 -0.06 -0.04 1.49 1.47 2gjxG1 ILE 388 HG13 0.16 0.26 0.15 -0.04 1.21 1.73 2gjxG1 ILE 388 HG23 0.31 -0.01 -0.01 -0.04 0.93 1.18 2gjxG1 ILE 388 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 2gjxG1 GLN 389 H -0.05 0.44 -0.47 -0.55 8.47 7.84 2gjxG1 GLN 389 HA -0.08 0.07 0.55 -0.75 4.36 4.15 2gjxG1 GLN 389 HB2 -0.13 0.13 0.09 -0.04 2.15 2.20 2gjxG1 GLN 389 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.86 2gjxG1 GLN 389 HG2 -0.02 0.15 0.02 -0.04 2.40 2.51 2gjxG1 GLN 389 HG3 -0.01 0.09 0.05 -0.04 2.39 2.48 2gjxG1 GLN 389 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 2gjxG1 GLN 389 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 2gjxG1 LYS 390 H -0.27 0.46 -0.13 -0.55 8.42 7.93 2gjxG1 LYS 390 HA -0.29 0.05 0.52 -0.75 4.32 3.85 2gjxG1 LYS 390 HB2 -0.24 0.21 0.25 -0.04 1.87 2.05 2gjxG1 LYS 390 HB3 -0.39 -0.10 -0.00 -0.04 1.79 1.26 2gjxG1 LYS 390 HG2 -0.91 0.13 0.10 -0.04 1.46 0.75 2gjxG1 LYS 390 HG3 -1.05 -0.03 0.01 -0.04 1.46 0.35 2gjxG1 LYS 390 HD2 -0.44 -0.01 0.04 -0.04 1.69 1.23 2gjxG1 LYS 390 HD3 -0.63 -0.01 -0.00 -0.04 1.68 1.00 2gjxG1 LYS 390 HE2 -1.51 -0.00 -0.02 -0.04 2.99 1.41 2gjxG1 LYS 390 HE3 -0.66 -0.02 -0.01 -0.04 2.99 2.26 2gjxG1 VAL 391 H -0.25 0.45 -0.14 -0.55 8.24 7.76 2gjxG1 VAL 391 HA -0.19 0.04 0.41 -0.75 4.13 3.64 2gjxG1 VAL 391 HB -0.22 0.07 0.07 -0.04 2.12 2.01 2gjxG1 VAL 391 HG13 -0.37 -0.00 -0.11 -0.04 0.97 0.44 2gjxG1 VAL 391 HG23 -0.52 0.06 -0.07 -0.04 0.95 0.38 2gjxG1 LEU 392 H -0.14 0.70 -0.06 -0.55 8.37 8.32 2gjxG1 LEU 392 HA -0.12 0.02 0.38 -0.75 4.35 3.87 2gjxG1 LEU 392 HB2 -0.08 0.09 0.16 -0.04 1.64 1.76 2gjxG1 LEU 392 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.53 2gjxG1 LEU 392 HG -0.07 0.11 0.09 -0.04 1.64 1.73 2gjxG1 LEU 392 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 2gjxG1 LEU 392 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.73 2gjxG1 ASP 393 H -0.13 0.26 -0.77 -0.55 8.40 7.21 2gjxG1 ASP 393 HA -0.07 0.05 0.51 -0.75 4.63 4.36 2gjxG1 ASP 393 HB2 -0.10 0.14 0.13 -0.04 2.71 2.84 2gjxG1 ASP 393 HB3 -0.12 0.18 0.14 -0.04 2.70 2.86 2gjxG1 ILE 394 H -0.12 0.37 -0.10 -0.55 8.25 7.85 2gjxG1 ILE 394 HA -0.04 0.01 0.47 -0.75 4.18 3.87 2gjxG1 ILE 394 HB -0.14 0.11 0.13 -0.04 1.89 1.94 2gjxG1 ILE 394 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 2gjxG1 ILE 394 HG13 -0.06 0.39 0.13 -0.04 1.21 1.62 2gjxG1 ILE 394 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2gjxG1 ILE 394 HD13 0.10 -0.05 -0.13 -0.04 0.88 0.76 2gjxG1 ILE 395 H -0.15 0.46 -0.21 -0.55 8.25 7.80 2gjxG1 ILE 395 HA -0.08 0.06 0.30 -0.75 4.18 3.70 2gjxG1 ILE 395 HB -0.12 0.07 -0.04 -0.04 1.89 1.76 2gjxG1 ILE 395 HG12 -0.32 0.24 -0.00 -0.04 1.49 1.37 2gjxG1 ILE 395 HG13 -0.25 -0.07 -0.10 -0.04 1.21 0.75 2gjxG1 ILE 395 HG23 -0.08 0.08 -0.22 -0.04 0.93 0.67 2gjxG1 ILE 395 HD13 -0.44 -0.02 -0.12 -0.04 0.88 0.26 2gjxG1 ALA 396 H -0.07 0.21 -0.44 -0.55 8.40 7.55 2gjxG1 ALA 396 HA -0.05 0.09 0.46 -0.75 4.34 4.09 2gjxG1 ALA 396 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2gjxG1 THR 397 H -0.04 0.38 -0.26 -0.55 8.28 7.80 2gjxG1 THR 397 HA -0.02 -0.01 0.40 -0.75 4.39 4.00 2gjxG1 THR 397 HB -0.01 0.14 0.12 -0.04 4.32 4.52 2gjxG1 THR 397 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.09 2gjxG1 ILE 398 H -0.02 0.32 -0.32 -0.55 8.25 7.68 2gjxG1 ILE 398 HA -0.01 0.13 0.79 -0.75 4.18 4.34 2gjxG1 ILE 398 HB -0.00 0.03 0.16 -0.04 1.89 2.03 2gjxG1 ILE 398 HG12 0.02 -0.10 -0.05 -0.04 1.49 1.31 2gjxG1 ILE 398 HG13 -0.01 0.19 0.08 -0.04 1.21 1.43 2gjxG1 ILE 398 HG23 0.00 -0.04 -0.06 -0.04 0.93 0.79 2gjxG1 ILE 398 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 2gjxG1 ASN 399 H -0.03 0.29 -0.54 -0.55 8.53 7.71 2gjxG1 ASN 399 HA -0.04 -0.01 0.31 -0.75 4.76 4.27 2gjxG1 ASN 399 HB2 -0.02 0.00 -0.26 -0.04 2.88 2.56 2gjxG1 ASN 399 HB3 -0.04 -0.02 0.18 -0.04 2.79 2.87 2gjxG1 ASN 399 HD21 -0.01 -0.06 0.01 -0.04 7.03 6.93 2gjxG1 ASN 399 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.65 2gjxG1 LYS 400 H -0.07 0.27 0.03 -0.55 8.42 8.10 2gjxG1 LYS 400 HA -0.17 0.00 0.52 -0.75 4.32 3.91 2gjxG1 LYS 400 HB2 -0.06 0.07 -0.37 -0.04 1.87 1.46 2gjxG1 LYS 400 HB3 -0.08 -0.07 -0.13 -0.04 1.79 1.47 2gjxG1 LYS 400 HG2 -0.15 -0.09 -0.29 -0.04 1.46 0.90 2gjxG1 LYS 400 HG3 -0.13 0.07 0.29 -0.04 1.46 1.65 2gjxG1 LYS 400 HD2 -0.02 -0.17 -0.09 -0.04 1.69 1.38 2gjxG1 LYS 400 HD3 -0.03 0.24 -0.01 -0.04 1.68 1.84 2gjxG1 LYS 400 HE2 -0.05 0.01 0.11 -0.04 2.99 3.02 2gjxG1 LYS 400 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.98 2gjxG1 GLY 401 H -0.45 0.43 0.25 -0.55 8.43 8.12 2gjxG1 GLY 401 HA2 -0.06 0.09 0.60 -0.51 4.01 4.12 2gjxG1 GLY 401 HA3 -0.28 0.01 0.33 -0.51 4.01 3.56 2gjxG1 SER 402 H 0.12 0.21 0.14 -0.55 8.46 8.38 2gjxG1 SER 402 HA 0.06 0.18 1.03 -0.75 4.49 5.00 2gjxG1 SER 402 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 2gjxG1 SER 402 HB3 -0.07 -0.03 0.01 -0.04 3.93 3.80 2gjxG1 ILE 403 H -0.08 0.30 0.04 -0.55 8.25 7.95 2gjxG1 ILE 403 HA -0.23 0.37 0.99 -0.75 4.18 4.56 2gjxG1 ILE 403 HB -0.32 -0.11 -0.07 -0.04 1.89 1.35 2gjxG1 ILE 403 HG12 -0.36 0.09 -0.19 -0.04 1.49 0.99 2gjxG1 ILE 403 HG13 -0.07 -0.06 -0.31 -0.04 1.21 0.73 2gjxG1 ILE 403 HG23 -0.35 -0.01 -0.23 -0.04 0.93 0.30 2gjxG1 ILE 403 HD13 -0.30 0.01 -0.22 -0.04 0.88 0.32 2gjxG1 VAL 404 H -0.32 0.73 0.34 -0.55 8.24 8.45 2gjxG1 VAL 404 HA -0.52 -0.09 0.96 -0.75 4.13 3.73 2gjxG1 VAL 404 HB -0.12 0.01 -0.25 -0.04 2.12 1.71 2gjxG1 VAL 404 HG13 -0.05 0.09 -0.09 -0.04 0.97 0.88 2gjxG1 VAL 404 HG23 0.08 -0.01 0.05 -0.04 0.95 1.02 2gjxG1 TRP 405 H 0.16 0.50 0.25 -0.55 7.97 8.33 2gjxG1 TRP 405 HA 0.29 0.20 0.69 -0.75 4.62 5.04 2gjxG1 TRP 405 HB2 0.25 0.15 -0.16 -0.04 3.23 3.44 2gjxG1 TRP 405 HB3 0.41 -0.20 0.14 -0.04 3.23 3.54 2gjxG1 TRP 405 HD1 0.25 -0.18 -0.40 -0.04 7.22 6.85 2gjxG1 TRP 405 HE1 0.22 0.01 -0.10 -0.04 10.20 10.29 2gjxG1 TRP 405 HE3 0.43 0.12 -0.02 -0.04 7.59 8.08 2gjxG1 TRP 405 HZ2 0.10 0.02 -0.13 -0.04 7.44 7.39 2gjxG1 TRP 405 HZ3 0.30 0.04 -0.24 -0.04 7.13 7.19 2gjxG1 TRP 405 HH2 -0.00 0.03 -0.16 -0.04 7.19 7.01 2gjxG1 GLN 406 H 0.74 0.13 0.26 -0.55 8.47 9.05 2gjxG1 GLN 406 HA 0.26 0.19 0.47 -0.75 4.36 4.52 2gjxG1 GLN 406 HB2 0.17 0.06 0.11 -0.04 2.15 2.45 2gjxG1 GLN 406 HB3 0.24 0.13 0.11 -0.04 2.02 2.46 2gjxG1 GLN 406 HG2 0.18 -0.09 0.19 -0.04 2.40 2.64 2gjxG1 GLN 406 HG3 0.10 0.04 -0.15 -0.04 2.39 2.35 2gjxG1 GLN 406 HE21 -0.15 0.11 0.02 -0.04 6.97 6.91 2gjxG1 GLN 406 HE22 -0.08 0.03 -0.01 -0.04 7.69 7.59 2gjxG1 GLU 407 H 0.44 0.07 -0.02 -0.55 8.60 8.54 2gjxG1 GLU 407 HA 0.20 0.05 0.41 -0.75 4.29 4.19 2gjxG1 GLU 407 HB2 0.30 0.26 0.24 -0.04 2.09 2.85 2gjxG1 GLU 407 HB3 0.21 0.04 0.08 -0.04 1.99 2.28 2gjxG1 GLU 407 HG2 0.17 -0.14 0.13 -0.04 2.34 2.45 2gjxG1 GLU 407 HG3 0.17 0.10 0.10 -0.04 2.34 2.67 2gjxG1 VAL 408 H 0.27 0.18 -0.66 -0.55 8.24 7.47 2gjxG1 VAL 408 HA 0.17 0.10 0.61 -0.75 4.13 4.26 2gjxG1 VAL 408 HB 0.16 0.17 0.06 -0.04 2.12 2.47 2gjxG1 VAL 408 HG13 0.07 0.01 -0.22 -0.04 0.97 0.80 2gjxG1 VAL 408 HG23 0.20 0.02 0.00 -0.04 0.95 1.14 2gjxG1 PHE 409 H 0.28 0.14 0.01 -0.55 8.34 8.22 2gjxG1 PHE 409 HA -0.01 0.13 0.38 -0.75 4.62 4.37 2gjxG1 PHE 409 HB2 -0.02 0.04 0.06 -0.04 3.15 3.19 2gjxG1 PHE 409 HB3 0.06 -0.03 0.15 -0.04 3.06 3.20 2gjxG1 PHE 409 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.09 2gjxG1 PHE 409 HE2 0.21 0.01 -0.09 -0.04 7.38 7.47 2gjxG1 PHE 409 HZ 0.13 0.11 -0.32 -0.04 7.32 7.21 2gjxG1 ASP 410 H 0.21 0.41 -0.10 -0.55 8.40 8.37 2gjxG1 ASP 410 HA -0.00 0.08 0.31 -0.75 4.63 4.26 2gjxG1 ASP 410 HB2 0.12 -0.03 0.02 -0.04 2.71 2.77 2gjxG1 ASP 410 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.71 2gjxG1 ASP 411 H 0.07 0.12 -0.34 -0.55 8.40 7.70 2gjxG1 ASP 411 HA 0.01 0.19 0.49 -0.75 4.63 4.56 2gjxG1 ASP 411 HB2 0.07 -0.03 0.16 -0.04 2.71 2.88 2gjxG1 ASP 411 HB3 0.07 -0.04 -0.03 -0.04 2.70 2.66 2gjxG1 LYS 412 H -0.03 0.36 -0.00 -0.55 8.42 8.19 2gjxG1 LYS 412 HA -0.15 0.17 0.11 -0.75 4.32 3.70 2gjxG1 LYS 412 HB2 -0.02 0.17 -0.84 -0.04 1.87 1.14 2gjxG1 LYS 412 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 2gjxG1 LYS 412 HG2 -0.09 -0.04 -0.05 -0.04 1.46 1.25 2gjxG1 LYS 412 HG3 -0.09 0.38 -0.25 -0.04 1.46 1.47 2gjxG1 LYS 412 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.53 2gjxG1 LYS 412 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 2gjxG1 LYS 412 HE2 -0.00 0.09 0.07 -0.04 2.99 3.10 2gjxG1 LYS 412 HE3 -0.00 -0.10 -0.02 -0.04 2.99 2.83 2gjxG1 ALA 413 H -0.02 0.08 0.08 -0.55 8.40 7.99 2gjxG1 ALA 413 HA 0.01 0.13 0.76 -0.75 4.34 4.48 2gjxG1 ALA 413 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.35 2gjxG1 LYS 414 H 0.02 0.10 0.11 -0.55 8.42 8.09 2gjxG1 LYS 414 HA 0.08 0.11 0.53 -0.75 4.32 4.27 2gjxG1 LYS 414 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 2gjxG1 LYS 414 HB3 0.06 0.06 -0.02 -0.04 1.79 1.85 2gjxG1 LYS 414 HG2 0.04 0.00 0.00 -0.04 1.46 1.46 2gjxG1 LYS 414 HG3 0.05 0.05 -0.03 -0.04 1.46 1.49 2gjxG1 LYS 414 HD2 0.03 -0.09 0.11 -0.04 1.69 1.70 2gjxG1 LYS 414 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 2gjxG1 LYS 414 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 2gjxG1 LYS 414 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 2gjxG1 LEU 415 H 0.16 0.23 0.16 -0.55 8.37 8.37 2gjxG1 LEU 415 HA -0.01 0.13 0.86 -0.75 4.35 4.58 2gjxG1 LEU 415 HB2 -0.56 0.05 -0.05 -0.04 1.64 1.04 2gjxG1 LEU 415 HB3 -0.21 0.00 -0.02 -0.04 1.64 1.38 2gjxG1 LEU 415 HG -0.18 0.13 -0.19 -0.04 1.64 1.35 2gjxG1 LEU 415 HD13 -0.60 -0.01 -0.14 -0.04 0.93 0.14 2gjxG1 LEU 415 HD23 -0.07 0.01 -0.36 -0.04 0.89 0.43 2gjxG1 ALA 416 H 0.04 0.11 0.09 -0.55 8.40 8.10 2gjxG1 ALA 416 HA 0.11 0.14 0.59 -0.75 4.34 4.42 2gjxG1 ALA 416 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 2gjxG1 PRO 417 HA 0.17 0.08 0.45 -0.51 4.44 4.63 2gjxG1 PRO 417 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 2gjxG1 PRO 417 HB3 0.02 0.07 0.15 -0.04 2.02 2.23 2gjxG1 PRO 417 HG2 0.05 0.00 0.13 -0.04 2.03 2.17 2gjxG1 PRO 417 HG3 0.04 0.03 0.12 -0.04 2.03 2.18 2gjxG1 PRO 417 HD2 0.08 0.02 0.27 -0.04 3.68 4.01 2gjxG1 PRO 417 HD3 0.11 0.21 0.25 -0.04 3.65 4.17 2gjxG1 GLY 418 H 0.21 0.22 0.23 -0.55 8.43 8.53 2gjxG1 GLY 418 HA2 0.13 -0.01 0.36 -0.51 4.01 3.97 2gjxG1 GLY 418 HA3 0.12 0.16 0.84 -0.51 4.01 4.62 2gjxG1 THR 419 H 0.17 0.61 0.09 -0.55 8.28 8.60 2gjxG1 THR 419 HA 0.06 0.03 0.61 -0.75 4.39 4.33 2gjxG1 THR 419 HB -0.06 -0.04 0.07 -0.04 4.32 4.25 2gjxG1 THR 419 HG23 -0.12 -0.01 -0.18 -0.04 1.22 0.87 2gjxG1 ILE 420 H -0.04 0.40 0.40 -0.55 8.25 8.45 2gjxG1 ILE 420 HA -0.06 0.34 0.75 -0.75 4.18 4.45 2gjxG1 ILE 420 HB -0.26 -0.17 0.06 -0.04 1.89 1.47 2gjxG1 ILE 420 HG12 -0.13 0.05 -0.10 -0.04 1.49 1.27 2gjxG1 ILE 420 HG13 -0.11 0.16 0.06 -0.04 1.21 1.27 2gjxG1 ILE 420 HG23 -0.26 -0.01 -0.33 -0.04 0.93 0.30 2gjxG1 ILE 420 HD13 -0.62 -0.03 -0.12 -0.04 0.88 0.06 2gjxG1 VAL 421 H -0.11 0.68 0.30 -0.55 8.24 8.55 2gjxG1 VAL 421 HA -0.11 0.22 1.00 -0.75 4.13 4.48 2gjxG1 VAL 421 HB -0.17 0.05 0.08 -0.04 2.12 2.04 2gjxG1 VAL 421 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 2gjxG1 VAL 421 HG23 -0.17 0.03 -0.16 -0.04 0.95 0.61 2gjxG1 GLU 422 H -0.00 0.75 0.30 -0.55 8.60 9.10 2gjxG1 GLU 422 HA 0.01 0.29 1.08 -0.75 4.29 4.92 2gjxG1 GLU 422 HB2 -0.12 0.02 -0.15 -0.04 2.09 1.80 2gjxG1 GLU 422 HB3 -0.06 -0.14 -0.01 -0.04 1.99 1.74 2gjxG1 GLU 422 HG2 0.47 -0.09 -0.40 -0.04 2.34 2.28 2gjxG1 GLU 422 HG3 0.12 0.14 -0.24 -0.04 2.34 2.31 2gjxG1 VAL 423 H 0.11 0.73 0.34 -0.55 8.24 8.88 2gjxG1 VAL 423 HA 0.21 -0.05 0.74 -0.75 4.13 4.27 2gjxG1 VAL 423 HB 0.07 0.05 0.20 -0.04 2.12 2.39 2gjxG1 VAL 423 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 2gjxG1 VAL 423 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.84 2gjxG1 TRP 424 H 0.09 -0.05 0.28 -0.55 7.97 7.75 2gjxG1 TRP 424 HA 0.15 0.13 0.89 -0.75 4.62 5.04 2gjxG1 TRP 424 HB2 0.32 0.06 -0.02 -0.04 3.23 3.55 2gjxG1 TRP 424 HB3 0.51 0.06 -0.24 -0.04 3.23 3.51 2gjxG1 TRP 424 HD1 0.43 0.07 0.13 -0.04 7.22 7.82 2gjxG1 TRP 424 HE1 -0.02 -0.13 0.08 -0.04 10.20 10.08 2gjxG1 TRP 424 HE3 -0.34 0.07 -0.12 -0.04 7.59 7.16 2gjxG1 TRP 424 HZ2 -0.16 -0.09 0.02 -0.04 7.44 7.16 2gjxG1 TRP 424 HZ3 -0.27 0.05 -0.03 -0.04 7.13 6.84 2gjxG1 TRP 424 HH2 -0.20 0.03 -0.01 -0.04 7.19 6.97 2gjxG1 LYS 425 H -0.60 -0.09 0.18 -0.55 8.42 7.35 2gjxG1 LYS 425 HA -0.89 0.08 0.57 -0.75 4.32 3.32 2gjxG1 LYS 425 HB2 -0.40 0.03 0.11 -0.04 1.87 1.56 2gjxG1 LYS 425 HB3 -0.41 0.03 -0.02 -0.04 1.79 1.35 2gjxG1 LYS 425 HG2 -1.72 -0.12 0.07 -0.04 1.46 -0.35 2gjxG1 LYS 425 HG3 -0.53 0.05 0.05 -0.04 1.46 0.98 2gjxG1 LYS 425 HD2 -0.50 0.04 0.05 -0.04 1.69 1.24 2gjxG1 LYS 425 HD3 -1.29 0.03 0.05 -0.04 1.68 0.42 2gjxG1 LYS 425 HE2 -0.27 0.05 0.02 -0.04 2.99 2.74 2gjxG1 LYS 425 HE3 -0.55 -0.08 0.02 -0.04 2.99 2.35 2gjxG1 ASP 426 H -0.29 0.12 0.19 -0.55 8.40 7.87 2gjxG1 ASP 426 HA -0.03 0.13 0.42 -0.75 4.63 4.40 2gjxG1 ASP 426 HB2 -0.11 -0.06 0.15 -0.04 2.71 2.64 2gjxG1 ASP 426 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.61 2gjxG1 SER 427 H -0.13 0.01 -0.06 -0.55 8.46 7.73 2gjxG1 SER 427 HA -0.05 0.02 0.33 -0.75 4.49 4.04 2gjxG1 SER 427 HB2 -0.06 0.06 0.02 -0.04 3.95 3.93 2gjxG1 SER 427 HB3 -0.08 -0.00 0.10 -0.04 3.93 3.90 2gjxG1 ALA 428 H -0.05 0.15 0.29 -0.55 8.40 8.25 2gjxG1 ALA 428 HA -0.13 0.04 0.44 -0.75 4.34 3.94 2gjxG1 ALA 428 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2gjxG1 TYR 429 H -0.08 0.27 0.02 -0.55 8.29 7.95 2gjxG1 TYR 429 HA -0.08 0.06 0.47 -0.75 4.56 4.25 2gjxG1 TYR 429 HB2 -0.08 -0.12 0.03 -0.04 3.06 2.85 2gjxG1 TYR 429 HB3 -0.11 0.32 0.04 -0.04 2.98 3.19 2gjxG1 TYR 429 HD2 -0.09 0.03 -0.09 -0.04 7.15 6.96 2gjxG1 TYR 429 HE2 -0.11 0.05 -0.04 -0.04 6.85 6.71 2gjxG1 PRO 430 HA -0.09 0.15 0.46 -0.51 4.44 4.46 2gjxG1 PRO 430 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.19 2gjxG1 PRO 430 HB3 -0.16 0.32 0.18 -0.04 2.02 2.31 2gjxG1 PRO 430 HG2 -0.19 -0.04 0.02 -0.04 2.03 1.79 2gjxG1 PRO 430 HG3 -0.31 0.12 0.09 -0.04 2.03 1.88 2gjxG1 PRO 430 HD2 -0.44 -0.16 0.05 -0.04 3.68 3.09 2gjxG1 PRO 430 HD3 -1.43 0.21 0.12 -0.04 3.65 2.51 2gjxG1 GLU 431 H -0.07 0.23 -0.38 -0.55 8.60 7.85 2gjxG1 GLU 431 HA 0.03 0.06 0.51 -0.75 4.29 4.14 2gjxG1 GLU 431 HB2 -0.01 0.26 0.14 -0.04 2.09 2.43 2gjxG1 GLU 431 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 2gjxG1 GLU 431 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2gjxG1 GLU 431 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2gjxG1 GLU 432 H -0.00 0.27 -0.14 -0.55 8.60 8.18 2gjxG1 GLU 432 HA 0.04 0.02 0.52 -0.75 4.29 4.11 2gjxG1 GLU 432 HB2 0.02 0.18 0.21 -0.04 2.09 2.46 2gjxG1 GLU 432 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.89 2gjxG1 GLU 432 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 2gjxG1 GLU 432 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.26 2gjxG1 LEU 433 H -0.09 0.45 -0.20 -0.55 8.37 7.99 2gjxG1 LEU 433 HA -0.24 0.01 0.38 -0.75 4.35 3.76 2gjxG1 LEU 433 HB2 -0.62 0.15 0.08 -0.04 1.64 1.21 2gjxG1 LEU 433 HB3 -1.53 0.04 0.00 -0.04 1.64 0.11 2gjxG1 LEU 433 HG -0.02 0.11 -0.00 -0.04 1.64 1.69 2gjxG1 LEU 433 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 2gjxG1 LEU 433 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.81 2gjxG1 SER 434 H -0.01 0.18 -0.48 -0.55 8.46 7.61 2gjxG1 SER 434 HA 0.26 0.20 0.57 -0.75 4.49 4.77 2gjxG1 SER 434 HB2 0.09 0.09 0.25 -0.04 3.95 4.33 2gjxG1 SER 434 HB3 0.12 -0.08 0.02 -0.04 3.93 3.95 2gjxG1 ARG 435 H 0.07 0.54 0.08 -0.55 8.46 8.61 2gjxG1 ARG 435 HA 0.16 0.01 0.37 -0.75 4.34 4.13 2gjxG1 ARG 435 HB2 0.19 0.01 0.18 -0.04 1.90 2.25 2gjxG1 ARG 435 HB3 0.48 0.01 -0.02 -0.04 1.80 2.23 2gjxG1 ARG 435 HG2 0.15 -0.02 0.04 -0.04 1.67 1.79 2gjxG1 ARG 435 HG3 0.11 0.09 0.08 -0.04 1.67 1.91 2gjxG1 ARG 435 HD2 0.21 0.03 -0.01 -0.04 3.22 3.41 2gjxG1 ARG 435 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.24 2gjxG1 VAL 436 H -0.13 0.54 -0.11 -0.55 8.24 7.99 2gjxG1 VAL 436 HA -0.49 0.01 0.35 -0.75 4.13 3.26 2gjxG1 VAL 436 HB -0.20 0.07 0.07 -0.04 2.12 2.02 2gjxG1 VAL 436 HG13 -0.13 0.06 -0.19 -0.04 0.97 0.67 2gjxG1 VAL 436 HG23 -0.81 -0.01 0.00 -0.04 0.95 0.09 2gjxG1 THR 437 H 0.01 0.34 -0.25 -0.55 8.28 7.84 2gjxG1 THR 437 HA 0.07 0.14 0.49 -0.75 4.39 4.34 2gjxG1 THR 437 HB 0.16 -0.15 0.10 -0.04 4.32 4.39 2gjxG1 THR 437 HG23 0.16 0.00 0.02 -0.04 1.22 1.36 2gjxG1 ALA 438 H 0.10 0.55 -0.20 -0.55 8.40 8.30 2gjxG1 ALA 438 HA 0.07 -0.05 0.50 -0.75 4.34 4.10 2gjxG1 ALA 438 HB3 0.10 0.00 0.09 -0.04 1.41 1.56 2gjxG1 SER 439 H 0.16 0.44 -0.23 -0.55 8.46 8.28 2gjxG1 SER 439 HA 0.05 0.03 0.57 -0.75 4.49 4.39 2gjxG1 SER 439 HB2 0.52 0.09 0.08 -0.04 3.95 4.61 2gjxG1 SER 439 HB3 0.31 -0.05 0.08 -0.04 3.93 4.22 2gjxG1 GLY 440 H -0.02 0.20 -0.52 -0.55 8.43 7.54 2gjxG1 GLY 440 HA2 -0.08 0.05 0.25 -0.51 4.01 3.71 2gjxG1 GLY 440 HA3 -0.23 0.04 0.53 -0.51 4.01 3.85 2gjxG1 PHE 441 H 0.04 0.44 0.12 -0.55 8.34 8.38 2gjxG1 PHE 441 HA 0.02 0.17 0.97 -0.75 4.62 5.02 2gjxG1 PHE 441 HB2 -0.05 -0.08 0.02 -0.04 3.15 3.00 2gjxG1 PHE 441 HB3 -0.02 0.18 0.04 -0.04 3.06 3.22 2gjxG1 PHE 441 HD2 0.15 -0.01 -0.04 -0.04 7.28 7.34 2gjxG1 PHE 441 HE2 0.15 -0.02 -0.21 -0.04 7.38 7.26 2gjxG1 PHE 441 HZ 0.09 -0.06 0.01 -0.04 7.32 7.32 2gjxG1 PRO 442 HA 0.03 0.27 0.66 -0.51 4.44 4.89 2gjxG1 PRO 442 HB2 -0.05 -0.09 -0.03 -0.04 2.28 2.07 2gjxG1 PRO 442 HB3 -0.02 0.05 0.07 -0.04 2.02 2.09 2gjxG1 PRO 442 HG2 0.07 0.06 -0.05 -0.04 2.03 2.07 2gjxG1 PRO 442 HG3 0.06 0.04 0.03 -0.04 2.03 2.13 2gjxG1 PRO 442 HD2 0.19 0.32 0.02 -0.04 3.68 4.16 2gjxG1 PRO 442 HD3 0.15 0.14 0.18 -0.04 3.65 4.09 2gjxG1 VAL 443 H -0.06 0.76 0.47 -0.55 8.24 8.86 2gjxG1 VAL 443 HA -0.13 0.25 1.15 -0.75 4.13 4.65 2gjxG1 VAL 443 HB -0.07 0.04 -0.09 -0.04 2.12 1.95 2gjxG1 VAL 443 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 2gjxG1 VAL 443 HG23 -0.10 -0.02 -0.04 -0.04 0.95 0.74 2gjxG1 ILE 444 H -0.16 0.52 0.39 -0.55 8.25 8.45 2gjxG1 ILE 444 HA -0.45 0.37 0.94 -0.75 4.18 4.29 2gjxG1 ILE 444 HB -0.19 -0.11 -0.05 -0.04 1.89 1.50 2gjxG1 ILE 444 HG12 -0.51 0.10 -0.19 -0.04 1.49 0.84 2gjxG1 ILE 444 HG13 -0.37 -0.02 -0.52 -0.04 1.21 0.26 2gjxG1 ILE 444 HG23 -0.10 -0.00 -0.34 -0.04 0.93 0.45 2gjxG1 ILE 444 HD13 -0.86 -0.02 -0.25 -0.04 0.88 -0.29 2gjxG1 LEU 445 H -0.14 0.65 0.43 -0.55 8.37 8.76 2gjxG1 LEU 445 HA 0.10 0.07 1.02 -0.75 4.35 4.78 2gjxG1 LEU 445 HB2 0.32 0.03 0.03 -0.04 1.64 1.98 2gjxG1 LEU 445 HB3 0.41 0.11 0.12 -0.04 1.64 2.23 2gjxG1 LEU 445 HG -0.26 -0.01 -0.24 -0.04 1.64 1.09 2gjxG1 LEU 445 HD13 -0.28 -0.04 0.05 -0.04 0.93 0.61 2gjxG1 LEU 445 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.75 2gjxG1 SER 446 H 0.17 0.24 0.40 -0.55 8.46 8.73 2gjxG1 SER 446 HA 0.53 0.33 0.79 -0.75 4.49 5.38 2gjxG1 SER 446 HB2 0.41 -0.05 -0.01 -0.04 3.95 4.26 2gjxG1 SER 446 HB3 0.36 -0.00 -0.24 -0.04 3.93 4.01 2gjxG1 ALA 447 H 0.01 0.05 0.23 -0.55 8.40 8.14 2gjxG1 ALA 447 HA 0.02 0.15 0.30 -0.75 4.34 4.06 2gjxG1 ALA 447 HB3 -0.43 -0.04 -0.26 -0.04 1.41 0.64 2gjxG1 PRO 448 HA -0.13 0.10 0.59 -0.51 4.44 4.49 2gjxG1 PRO 448 HB2 -0.45 0.10 0.07 -0.04 2.28 1.96 2gjxG1 PRO 448 HB3 -0.33 -0.03 0.04 -0.04 2.02 1.66 2gjxG1 PRO 448 HG2 -1.92 0.15 -0.18 -0.04 2.03 0.04 2gjxG1 PRO 448 HG3 -0.89 0.03 -0.07 -0.04 2.03 1.05 2gjxG1 PRO 448 HD2 -0.69 0.06 -0.39 -0.04 3.68 2.63 2gjxG1 PRO 448 HD3 -1.05 0.01 -0.00 -0.04 3.65 2.56 2gjxG1 TRP 449 H 0.20 0.54 -0.47 -0.55 7.97 7.68 2gjxG1 TRP 449 HA 0.19 0.24 0.93 -0.75 4.62 5.23 2gjxG1 TRP 449 HB2 0.11 0.17 0.28 -0.04 3.23 3.74 2gjxG1 TRP 449 HB3 -0.01 -0.11 0.31 -0.04 3.23 3.38 2gjxG1 TRP 449 HD1 0.39 -0.02 0.01 -0.04 7.22 7.56 2gjxG1 TRP 449 HE1 0.25 0.42 0.09 -0.04 10.20 10.92 2gjxG1 TRP 449 HE3 0.11 0.11 0.01 -0.04 7.59 7.78 2gjxG1 TRP 449 HZ2 0.13 0.16 -0.10 -0.04 7.44 7.59 2gjxG1 TRP 449 HZ3 0.10 -0.02 -0.08 -0.04 7.13 7.09 2gjxG1 TRP 449 HH2 0.11 0.01 -0.12 -0.04 7.19 7.15 2gjxG1 TYR 450 H 0.48 0.23 -0.21 -0.55 8.29 8.25 2gjxG1 TYR 450 HA 0.18 0.04 0.81 -0.75 4.56 4.83 2gjxG1 TYR 450 HB2 0.20 0.12 0.19 -0.04 3.06 3.53 2gjxG1 TYR 450 HB3 0.21 -0.13 0.16 -0.04 2.98 3.18 2gjxG1 TYR 450 HD2 0.22 0.07 -0.08 -0.04 7.15 7.32 2gjxG1 TYR 450 HE2 0.05 -0.06 -0.11 -0.04 6.85 6.68 2gjxG1 LEU 451 H -0.03 0.54 0.16 -0.55 8.37 8.48 2gjxG1 LEU 451 HA 0.00 0.09 0.19 -0.75 4.35 3.88 2gjxG1 LEU 451 HB2 -0.17 0.04 -0.02 -0.04 1.64 1.44 2gjxG1 LEU 451 HB3 -0.14 0.07 0.00 -0.04 1.64 1.53 2gjxG1 LEU 451 HG -0.21 0.06 -0.02 -0.04 1.64 1.42 2gjxG1 LEU 451 HD13 -0.32 0.01 -0.09 -0.04 0.93 0.49 2gjxG1 LEU 451 HD23 -0.68 -0.01 -0.14 -0.04 0.89 0.01 2gjxG1 ASP 452 H 0.09 0.03 -0.36 -0.55 8.40 7.60 2gjxG1 ASP 452 HA 0.08 0.14 0.40 -0.75 4.63 4.49 2gjxG1 ASP 452 HB2 0.20 0.03 0.04 -0.04 2.71 2.93 2gjxG1 ASP 452 HB3 0.12 -0.15 0.08 -0.04 2.70 2.70 2gjxG1 LEU 453 H 0.23 0.44 -0.35 -0.55 8.37 8.14 2gjxG1 LEU 453 HA 0.12 0.02 0.57 -0.75 4.35 4.31 2gjxG1 LEU 453 HB2 0.23 0.17 0.21 -0.04 1.64 2.20 2gjxG1 LEU 453 HB3 0.13 -0.01 0.07 -0.04 1.64 1.79 2gjxG1 LEU 453 HG 0.32 -0.10 0.02 -0.04 1.64 1.84 2gjxG1 LEU 453 HD13 0.13 -0.01 0.05 -0.04 0.93 1.06 2gjxG1 LEU 453 HD23 0.13 -0.01 -0.05 -0.04 0.89 0.92 2gjxG1 ILE 454 H 0.08 0.24 0.10 -0.55 8.25 8.12 2gjxG1 ILE 454 HA 0.14 0.14 0.42 -0.75 4.18 4.12 2gjxG1 ILE 454 HB 0.08 -0.02 0.03 -0.04 1.89 1.94 2gjxG1 ILE 454 HG12 0.03 0.04 0.12 -0.04 1.49 1.63 2gjxG1 ILE 454 HG13 0.04 -0.07 -0.13 -0.04 1.21 1.01 2gjxG1 ILE 454 HG23 0.07 0.05 -0.02 -0.04 0.93 0.99 2gjxG1 ILE 454 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 2gjxG1 SER 455 H 0.11 0.31 0.20 -0.55 8.46 8.53 2gjxG1 SER 455 HA 0.09 0.06 0.60 -0.75 4.49 4.48 2gjxG1 SER 455 HB2 0.07 -0.04 0.07 -0.04 3.95 4.01 2gjxG1 SER 455 HB3 0.06 0.10 -0.16 -0.04 3.93 3.88 2gjxG1 TYR 456 H 0.19 0.09 0.13 -0.55 8.29 8.15 2gjxG1 TYR 456 HA 0.05 0.07 0.48 -0.75 4.56 4.42 2gjxG1 TYR 456 HB2 0.03 0.01 0.12 -0.04 3.06 3.17 2gjxG1 TYR 456 HB3 0.03 -0.02 0.14 -0.04 2.98 3.08 2gjxG1 TYR 456 HD2 0.03 0.00 -0.04 -0.04 7.15 7.11 2gjxG1 TYR 456 HE2 0.04 0.00 -0.01 -0.04 6.85 6.84 2gjxG1 GLY 457 H -0.45 0.14 0.23 -0.55 8.43 7.80 2gjxG1 GLY 457 HA2 -0.42 0.02 0.34 -0.51 4.01 3.45 2gjxG1 GLY 457 HA3 -0.21 0.15 0.76 -0.51 4.01 4.19 2gjxG1 GLN 458 H -0.05 0.14 0.12 -0.55 8.47 8.14 2gjxG1 GLN 458 HA 0.25 0.23 0.71 -0.75 4.36 4.80 2gjxG1 GLN 458 HB2 -0.10 -0.03 0.28 -0.04 2.15 2.26 2gjxG1 GLN 458 HB3 0.20 -0.02 0.18 -0.04 2.02 2.34 2gjxG1 GLN 458 HG2 0.30 0.35 0.11 -0.04 2.40 3.11 2gjxG1 GLN 458 HG3 0.08 -0.11 0.12 -0.04 2.39 2.44 2gjxG1 GLN 458 HE21 -0.37 -0.02 0.01 -0.04 6.97 6.55 2gjxG1 GLN 458 HE22 -0.12 -0.02 0.05 -0.04 7.69 7.56 2gjxG1 ASP 459 H 0.10 0.55 -0.05 -0.55 8.40 8.45 2gjxG1 ASP 459 HA -0.12 0.05 0.46 -0.75 4.63 4.26 2gjxG1 ASP 459 HB2 -0.11 -0.00 0.10 -0.04 2.71 2.66 2gjxG1 ASP 459 HB3 0.01 0.05 -0.05 -0.04 2.70 2.68 2gjxG1 TRP 460 H 0.31 0.10 -0.45 -0.55 7.97 7.39 2gjxG1 TRP 460 HA 0.44 0.14 0.46 -0.75 4.62 4.90 2gjxG1 TRP 460 HB2 0.18 0.08 0.06 -0.04 3.23 3.51 2gjxG1 TRP 460 HB3 0.15 0.05 0.03 -0.04 3.23 3.41 2gjxG1 TRP 460 HD1 0.07 -0.00 0.03 -0.04 7.22 7.27 2gjxG1 TRP 460 HE1 0.10 0.01 0.01 -0.04 10.20 10.28 2gjxG1 TRP 460 HE3 0.16 -0.00 -0.25 -0.04 7.59 7.45 2gjxG1 TRP 460 HZ2 0.18 -0.02 -0.03 -0.04 7.44 7.53 2gjxG1 TRP 460 HZ3 -0.28 0.04 -0.14 -0.04 7.13 6.72 2gjxG1 TRP 460 HH2 0.03 -0.06 -0.14 -0.04 7.19 6.99 2gjxG1 ARG 461 H -0.84 0.33 -0.28 -0.55 8.46 7.11 2gjxG1 ARG 461 HA -0.75 0.10 0.42 -0.75 4.34 3.37 2gjxG1 ARG 461 HB2 -0.49 0.05 0.06 -0.04 1.90 1.49 2gjxG1 ARG 461 HB3 -0.48 -0.00 0.03 -0.04 1.80 1.30 2gjxG1 ARG 461 HG2 -2.67 -0.01 -0.01 -0.04 1.67 -1.06 2gjxG1 ARG 461 HG3 -1.34 0.11 0.10 -0.04 1.67 0.50 2gjxG1 ARG 461 HD2 -0.36 0.01 0.04 -0.04 3.22 2.86 2gjxG1 ARG 461 HD3 -0.40 -0.02 0.01 -0.04 3.22 2.77 2gjxG1 LYS 462 H -0.23 0.18 -0.29 -0.55 8.42 7.53 2gjxG1 LYS 462 HA -0.08 0.04 0.42 -0.75 4.32 3.94 2gjxG1 LYS 462 HB2 -0.20 -0.07 0.10 -0.04 1.87 1.67 2gjxG1 LYS 462 HB3 -0.45 0.23 0.15 -0.04 1.79 1.68 2gjxG1 LYS 462 HG2 -0.19 0.07 -0.15 -0.04 1.46 1.15 2gjxG1 LYS 462 HG3 -0.10 -0.05 0.05 -0.04 1.46 1.31 2gjxG1 LYS 462 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.51 2gjxG1 LYS 462 HD3 -0.12 -0.05 0.01 -0.04 1.68 1.48 2gjxG1 LYS 462 HE2 -0.38 0.04 0.04 -0.04 2.99 2.65 2gjxG1 LYS 462 HE3 -0.37 0.07 -0.02 -0.04 2.99 2.62 2gjxG1 TYR 463 H 0.01 0.26 -0.22 -0.55 8.29 7.79 2gjxG1 TYR 463 HA 0.47 0.10 0.45 -0.75 4.56 4.83 2gjxG1 TYR 463 HB2 0.39 0.09 0.07 -0.04 3.06 3.57 2gjxG1 TYR 463 HB3 0.53 -0.02 0.01 -0.04 2.98 3.46 2gjxG1 TYR 463 HD2 0.41 0.07 0.07 -0.04 7.15 7.66 2gjxG1 TYR 463 HE2 0.19 -0.05 -0.13 -0.04 6.85 6.82 2gjxG1 TYR 464 H 0.45 0.25 -0.31 -0.55 8.29 8.13 2gjxG1 TYR 464 HA 0.36 0.21 0.46 -0.75 4.56 4.84 2gjxG1 TYR 464 HB2 0.58 -0.03 0.08 -0.04 3.06 3.65 2gjxG1 TYR 464 HB3 0.22 -0.04 0.08 -0.04 2.98 3.20 2gjxG1 TYR 464 HD2 0.31 0.05 -0.03 -0.04 7.15 7.44 2gjxG1 TYR 464 HE2 0.09 -0.09 -0.14 -0.04 6.85 6.67 2gjxG1 LYS 465 H 0.20 0.20 -0.42 -0.55 8.42 7.85 2gjxG1 LYS 465 HA 0.06 0.05 0.41 -0.75 4.32 4.08 2gjxG1 LYS 465 HB2 0.04 0.27 0.18 -0.04 1.87 2.32 2gjxG1 LYS 465 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.77 2gjxG1 LYS 465 HG2 0.00 -0.10 -0.00 -0.04 1.46 1.32 2gjxG1 LYS 465 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2gjxG1 LYS 465 HD2 0.09 0.08 -0.01 -0.04 1.69 1.81 2gjxG1 LYS 465 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2gjxG1 LYS 465 HE2 0.02 -0.08 0.01 -0.04 2.99 2.91 2gjxG1 LYS 465 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 2gjxG1 VAL 466 H 0.23 0.19 -0.37 -0.55 8.24 7.74 2gjxG1 VAL 466 HA 0.09 -0.10 0.28 -0.75 4.13 3.64 2gjxG1 VAL 466 HB 0.42 0.18 0.02 -0.04 2.12 2.69 2gjxG1 VAL 466 HG13 -0.10 -0.05 -0.28 -0.04 0.97 0.50 2gjxG1 VAL 466 HG23 0.01 0.05 0.05 -0.04 0.95 1.01 2gjxG1 GLU 467 H 0.08 0.06 0.14 -0.55 8.60 8.33 2gjxG1 GLU 467 HA 0.12 0.35 0.91 -0.75 4.29 4.92 2gjxG1 GLU 467 HB2 0.04 0.16 0.05 -0.04 2.09 2.30 2gjxG1 GLU 467 HB3 0.04 -0.09 0.18 -0.04 1.99 2.08 2gjxG1 GLU 467 HG2 0.02 0.00 -0.05 -0.04 2.34 2.27 2gjxG1 GLU 467 HG3 0.03 -0.21 -0.25 -0.04 2.34 1.87 2gjxG1 PRO 468 HA 0.07 -0.00 0.28 -0.51 4.44 4.28 2gjxG1 PRO 468 HB2 -0.39 0.03 -0.08 -0.04 2.28 1.79 2gjxG1 PRO 468 HB3 0.34 0.00 -0.00 -0.04 2.02 2.32 2gjxG1 PRO 468 HG2 0.18 -0.00 0.04 -0.04 2.03 2.20 2gjxG1 PRO 468 HG3 0.24 0.19 0.00 -0.04 2.03 2.43 2gjxG1 PRO 468 HD2 0.18 0.15 0.23 -0.04 3.68 4.20 2gjxG1 PRO 468 HD3 0.32 0.31 0.01 -0.04 3.65 4.25 2gjxG1 LEU 469 H 0.02 0.15 -0.30 -0.55 8.37 7.69 2gjxG1 LEU 469 HA 0.04 0.19 0.63 -0.75 4.35 4.46 2gjxG1 LEU 469 HB2 0.00 -0.00 0.06 -0.04 1.64 1.65 2gjxG1 LEU 469 HB3 -0.10 -0.02 0.19 -0.04 1.64 1.66 2gjxG1 LEU 469 HG 0.12 -0.00 -0.07 -0.04 1.64 1.65 2gjxG1 LEU 469 HD13 0.10 0.01 0.02 -0.04 0.93 1.02 2gjxG1 LEU 469 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 2gjxG1 ASP 470 H 0.07 0.34 -0.51 -0.55 8.40 7.75 2gjxG1 ASP 470 HA -0.06 0.15 0.77 -0.75 4.63 4.73 2gjxG1 ASP 470 HB2 0.01 0.15 0.18 -0.04 2.71 3.01 2gjxG1 ASP 470 HB3 -0.02 -0.08 0.15 -0.04 2.70 2.71 2gjxG1 PHE 471 H -0.33 0.49 -0.14 -0.55 8.34 7.81 2gjxG1 PHE 471 HA -0.06 0.02 0.59 -0.75 4.62 4.41 2gjxG1 PHE 471 HB2 -0.03 0.12 0.10 -0.04 3.15 3.30 2gjxG1 PHE 471 HB3 -0.06 -0.02 -0.14 -0.04 3.06 2.80 2gjxG1 PHE 471 HD2 -0.05 0.08 -0.33 -0.04 7.28 6.94 2gjxG1 PHE 471 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.08 2gjxG1 PHE 471 HZ 0.06 0.01 -0.13 -0.04 7.32 7.22 2gjxG1 GLY 472 H 0.13 0.06 0.07 -0.55 8.43 8.15 2gjxG1 GLY 472 HA2 -0.04 0.05 0.45 -0.51 4.01 3.96 2gjxG1 GLY 472 HA3 0.04 -0.04 0.30 -0.51 4.01 3.81 2gjxG1 GLY 473 H -0.05 0.11 0.17 -0.55 8.43 8.12 2gjxG1 GLY 473 HA2 0.03 -0.06 0.35 -0.51 4.01 3.82 2gjxG1 GLY 473 HA3 0.05 0.25 0.71 -0.51 4.01 4.50 2gjxG1 THR 474 H 0.01 0.11 0.16 -0.55 8.28 8.01 2gjxG1 THR 474 HA -0.03 0.17 0.53 -0.75 4.39 4.30 2gjxG1 THR 474 HB -0.00 -0.06 0.21 -0.04 4.32 4.43 2gjxG1 THR 474 HG23 0.00 0.03 0.08 -0.04 1.22 1.30 2gjxG1 GLN 475 H -0.02 0.16 0.20 -0.55 8.47 8.26 2gjxG1 GLN 475 HA -0.03 0.18 0.44 -0.75 4.36 4.19 2gjxG1 GLN 475 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.16 2gjxG1 GLN 475 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 2gjxG1 GLN 475 HG2 -0.04 0.09 0.06 -0.04 2.40 2.47 2gjxG1 GLN 475 HG3 -0.04 -0.06 0.11 -0.04 2.39 2.36 2gjxG1 GLN 475 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.93 2gjxG1 GLN 475 HE22 -0.03 0.04 0.03 -0.04 7.69 7.68 2gjxG1 LYS 476 H 0.01 -0.02 -0.24 -0.55 8.42 7.62 2gjxG1 LYS 476 HA 0.03 0.16 0.51 -0.75 4.32 4.26 2gjxG1 LYS 476 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 2gjxG1 LYS 476 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 2gjxG1 LYS 476 HG2 0.03 0.07 -0.29 -0.04 1.46 1.23 2gjxG1 LYS 476 HG3 0.02 0.03 -0.00 -0.04 1.46 1.47 2gjxG1 LYS 476 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2gjxG1 LYS 476 HD3 0.01 0.06 -0.04 -0.04 1.68 1.67 2gjxG1 LYS 476 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 2gjxG1 LYS 476 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2gjxG1 GLN 477 H 0.04 0.03 -0.26 -0.55 8.47 7.74 2gjxG1 GLN 477 HA 0.10 0.15 0.40 -0.75 4.36 4.24 2gjxG1 GLN 477 HB2 0.09 0.15 -0.00 -0.04 2.15 2.35 2gjxG1 GLN 477 HB3 0.19 0.05 -0.02 -0.04 2.02 2.20 2gjxG1 GLN 477 HG2 0.07 0.20 -0.07 -0.04 2.40 2.56 2gjxG1 GLN 477 HG3 0.05 -0.20 0.06 -0.04 2.39 2.25 2gjxG1 GLN 477 HE21 0.06 0.04 0.06 -0.04 6.97 7.08 2gjxG1 GLN 477 HE22 0.04 -0.02 0.07 -0.04 7.69 7.74 2gjxG1 LYS 478 H 0.05 0.26 -0.32 -0.55 8.42 7.85 2gjxG1 LYS 478 HA 0.26 0.06 0.37 -0.75 4.32 4.26 2gjxG1 LYS 478 HB2 0.01 0.07 0.09 -0.04 1.87 1.99 2gjxG1 LYS 478 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 2gjxG1 LYS 478 HG2 -0.34 0.01 -0.02 -0.04 1.46 1.07 2gjxG1 LYS 478 HG3 -0.17 0.10 -0.10 -0.04 1.46 1.24 2gjxG1 LYS 478 HD2 -0.10 -0.11 -0.01 -0.04 1.69 1.43 2gjxG1 LYS 478 HD3 -0.11 -0.00 0.03 -0.04 1.68 1.56 2gjxG1 LYS 478 HE2 -0.17 -0.07 0.04 -0.04 2.99 2.74 2gjxG1 LYS 478 HE3 -0.41 0.14 0.07 -0.04 2.99 2.74 2gjxG1 GLN 479 H 0.10 0.28 -0.74 -0.55 8.47 7.57 2gjxG1 GLN 479 HA 0.13 0.18 0.69 -0.75 4.36 4.60 2gjxG1 GLN 479 HB2 0.06 0.20 0.11 -0.04 2.15 2.49 2gjxG1 GLN 479 HB3 0.06 -0.05 0.11 -0.04 2.02 2.10 2gjxG1 GLN 479 HG2 0.04 0.01 0.03 -0.04 2.40 2.44 2gjxG1 GLN 479 HG3 0.05 0.11 0.01 -0.04 2.39 2.51 2gjxG1 GLN 479 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 2gjxG1 GLN 479 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2gjxG1 LEU 480 H 0.17 0.52 -0.27 -0.55 8.37 8.24 2gjxG1 LEU 480 HA 0.09 0.10 0.67 -0.75 4.35 4.46 2gjxG1 LEU 480 HB2 0.14 0.19 0.14 -0.04 1.64 2.07 2gjxG1 LEU 480 HB3 0.08 0.00 0.03 -0.04 1.64 1.71 2gjxG1 LEU 480 HG 0.07 0.02 -0.06 -0.04 1.64 1.63 2gjxG1 LEU 480 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 2gjxG1 LEU 480 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.71 2gjxG1 PHE 481 H 0.34 0.26 -0.45 -0.55 8.34 7.93 2gjxG1 PHE 481 HA 0.05 0.08 0.90 -0.75 4.62 4.90 2gjxG1 PHE 481 HB2 0.23 -0.03 0.07 -0.04 3.15 3.37 2gjxG1 PHE 481 HB3 0.27 0.17 0.19 -0.04 3.06 3.65 2gjxG1 PHE 481 HD2 -0.07 0.02 -0.12 -0.04 7.28 7.07 2gjxG1 PHE 481 HE2 -0.41 -0.05 -0.08 -0.04 7.38 6.80 2gjxG1 PHE 481 HZ 0.02 -0.07 -0.05 -0.04 7.32 7.17 2gjxG1 ILE 482 H -0.29 0.42 0.28 -0.55 8.25 8.10 2gjxG1 ILE 482 HA 0.18 0.23 0.77 -0.75 4.18 4.62 2gjxG1 ILE 482 HB 0.03 -0.09 0.11 -0.04 1.89 1.90 2gjxG1 ILE 482 HG12 -0.23 0.20 0.06 -0.04 1.49 1.48 2gjxG1 ILE 482 HG13 -0.23 -0.02 -0.17 -0.04 1.21 0.75 2gjxG1 ILE 482 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2gjxG1 ILE 482 HD13 -0.23 -0.03 -0.14 -0.04 0.88 0.45 2gjxG1 GLY 483 H -0.81 0.17 0.15 -0.55 8.43 7.39 2gjxG1 GLY 483 HA2 -0.50 0.07 0.28 -0.51 4.01 3.36 2gjxG1 GLY 483 HA3 -0.03 0.34 0.91 -0.51 4.01 4.72 2gjxG1 GLY 484 H 0.03 0.49 0.34 -0.55 8.43 8.75 2gjxG1 GLY 484 HA2 0.10 -0.10 0.74 -0.51 4.01 4.24 2gjxG1 GLY 484 HA3 0.34 0.10 0.45 -0.51 4.01 4.38 2gjxG1 GLU 485 H 0.35 0.52 0.35 -0.55 8.60 9.27 2gjxG1 GLU 485 HA 0.11 0.29 0.86 -0.75 4.29 4.79 2gjxG1 GLU 485 HB2 0.15 -0.08 -0.19 -0.04 2.09 1.92 2gjxG1 GLU 485 HB3 0.07 -0.06 -0.26 -0.04 1.99 1.69 2gjxG1 GLU 485 HG2 0.28 0.12 -0.43 -0.04 2.34 2.28 2gjxG1 GLU 485 HG3 0.22 -0.03 -0.46 -0.04 2.34 2.03 2gjxG1 ALA 486 H -0.03 0.48 0.21 -0.55 8.40 8.51 2gjxG1 ALA 486 HA 0.08 0.27 1.05 -0.75 4.34 4.98 2gjxG1 ALA 486 HB3 -0.21 0.02 0.15 -0.04 1.41 1.33 2gjxG1 CYS 487 H -0.05 0.52 0.25 -0.55 8.50 8.67 2gjxG1 CYS 487 HA -0.47 0.05 0.72 -0.75 4.58 4.12 2gjxG1 CYS 487 HB2 -0.60 -0.01 0.10 -0.04 2.97 2.43 2gjxG1 CYS 487 HB3 -1.15 -0.09 -0.01 -0.04 2.97 1.68 2gjxG1 LEU 488 H -0.64 0.39 0.07 -0.55 8.37 7.65 2gjxG1 LEU 488 HA -0.19 0.01 0.70 -0.75 4.35 4.12 2gjxG1 LEU 488 HB2 -0.28 0.07 -0.18 -0.04 1.64 1.21 2gjxG1 LEU 488 HB3 -0.28 0.06 0.19 -0.04 1.64 1.57 2gjxG1 LEU 488 HG -0.11 -0.04 -0.14 -0.04 1.64 1.31 2gjxG1 LEU 488 HD13 -0.08 -0.00 -0.23 -0.04 0.93 0.58 2gjxG1 LEU 488 HD23 -0.19 0.00 -0.09 -0.04 0.89 0.58 2gjxG1 TRP 489 H -0.07 0.07 -0.04 -0.55 7.97 7.38 2gjxG1 TRP 489 HA -0.18 0.05 0.43 -0.75 4.62 4.17 2gjxG1 TRP 489 HB2 -0.10 0.04 0.04 -0.04 3.23 3.17 2gjxG1 TRP 489 HB3 -0.18 -0.06 0.06 -0.04 3.23 3.02 2gjxG1 TRP 489 HD1 -0.36 0.01 -0.05 -0.04 7.22 6.78 2gjxG1 TRP 489 HE1 -1.52 0.07 -0.07 -0.04 10.20 8.64 2gjxG1 TRP 489 HE3 -0.48 -0.06 -0.00 -0.04 7.59 7.00 2gjxG1 TRP 489 HZ2 -0.61 0.02 -0.10 -0.04 7.44 6.72 2gjxG1 TRP 489 HZ3 -1.44 0.02 -0.04 -0.04 7.13 5.63 2gjxG1 TRP 489 HH2 -0.32 -0.01 -0.09 -0.04 7.19 6.74 2gjxG1 GLY 490 H 0.17 0.05 0.17 -0.55 8.43 8.27 2gjxG1 GLY 490 HA2 0.12 0.22 0.35 -0.51 4.01 4.19 2gjxG1 GLY 490 HA3 0.15 0.08 0.38 -0.51 4.01 4.11 2gjxG1 GLU 491 H 0.12 0.06 -0.34 -0.55 8.60 7.89 2gjxG1 GLU 491 HA -0.12 0.06 0.32 -0.75 4.29 3.79 2gjxG1 GLU 491 HB2 0.06 0.00 0.02 -0.04 2.09 2.13 2gjxG1 GLU 491 HB3 -0.54 0.08 -0.02 -0.04 1.99 1.47 2gjxG1 GLU 491 HG2 -0.08 0.05 0.01 -0.04 2.34 2.28 2gjxG1 GLU 491 HG3 -0.09 -0.01 0.03 -0.04 2.34 2.24 2gjxG1 TYR 492 H 0.20 0.11 -0.39 -0.55 8.29 7.65 2gjxG1 TYR 492 HA 0.12 0.21 0.75 -0.75 4.56 4.89 2gjxG1 TYR 492 HB2 0.06 0.04 0.02 -0.04 3.06 3.14 2gjxG1 TYR 492 HB3 0.05 0.01 0.14 -0.04 2.98 3.14 2gjxG1 TYR 492 HD2 0.07 -0.01 -0.07 -0.04 7.15 7.09 2gjxG1 TYR 492 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 2gjxG1 VAL 493 H 0.16 0.46 -0.24 -0.55 8.24 8.06 2gjxG1 VAL 493 HA -0.01 0.16 0.95 -0.75 4.13 4.48 2gjxG1 VAL 493 HB 0.05 -0.05 -0.04 -0.04 2.12 2.04 2gjxG1 VAL 493 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 2gjxG1 VAL 493 HG23 0.07 -0.02 -0.28 -0.04 0.95 0.68 2gjxG1 ASP 494 H -0.09 0.11 0.10 -0.55 8.40 7.97 2gjxG1 ASP 494 HA -0.02 0.28 0.45 -0.75 4.63 4.58 2gjxG1 ASP 494 HB2 -0.04 0.03 0.16 -0.04 2.71 2.82 2gjxG1 ASP 494 HB3 -0.53 0.16 -0.14 -0.04 2.70 2.16 2gjxG1 ALA 495 H -0.01 0.28 0.15 -0.55 8.40 8.27 2gjxG1 ALA 495 HA -0.02 0.06 0.35 -0.75 4.34 3.97 2gjxG1 ALA 495 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 2gjxG1 THR 496 H -0.04 -0.02 -0.60 -0.55 8.28 7.08 2gjxG1 THR 496 HA -0.01 0.19 0.54 -0.75 4.39 4.36 2gjxG1 THR 496 HB -0.01 0.06 0.06 -0.04 4.32 4.40 2gjxG1 THR 496 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2gjxG1 ASN 497 H -0.02 0.25 -0.02 -0.55 8.53 8.19 2gjxG1 ASN 497 HA 0.00 0.25 0.81 -0.75 4.76 5.07 2gjxG1 ASN 497 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 2gjxG1 ASN 497 HB3 0.00 0.04 -0.17 -0.04 2.79 2.63 2gjxG1 ASN 497 HD21 0.03 0.51 0.23 -0.04 7.03 7.76 2gjxG1 ASN 497 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 2gjxG1 LEU 498 H -0.02 0.21 0.06 -0.55 8.37 8.08 2gjxG1 LEU 498 HA -0.04 0.07 0.30 -0.75 4.35 3.92 2gjxG1 LEU 498 HB2 -0.04 0.07 -0.04 -0.04 1.64 1.59 2gjxG1 LEU 498 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.58 2gjxG1 LEU 498 HG -0.09 0.01 -0.08 -0.04 1.64 1.44 2gjxG1 LEU 498 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 2gjxG1 LEU 498 HD23 -0.05 0.01 -0.32 -0.04 0.89 0.48 2gjxG1 THR 499 H 0.02 0.09 -0.08 -0.55 8.28 7.77 2gjxG1 THR 499 HA 0.18 0.00 0.27 -0.75 4.39 4.08 2gjxG1 THR 499 HB 0.06 0.07 0.04 -0.04 4.32 4.45 2gjxG1 THR 499 HG23 0.17 0.03 -0.29 -0.04 1.22 1.08 2gjxG1 PRO 500 HA 0.06 0.17 0.56 -0.51 4.44 4.72 2gjxG1 PRO 500 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 2gjxG1 PRO 500 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 2gjxG1 PRO 500 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 2gjxG1 PRO 500 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 2gjxG1 PRO 500 HD2 0.02 -0.03 -0.59 -0.04 3.68 3.03 2gjxG1 PRO 500 HD3 0.03 0.00 -0.01 -0.04 3.65 3.63 2gjxG1 ARG 501 H -0.00 0.39 -0.20 -0.55 8.46 8.10 2gjxG1 ARG 501 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2gjxG1 ARG 501 HB2 0.01 -0.04 0.11 -0.04 1.90 1.93 2gjxG1 ARG 501 HB3 -0.03 0.07 0.10 -0.04 1.80 1.89 2gjxG1 ARG 501 HG2 -0.03 -0.00 -0.19 -0.04 1.67 1.40 2gjxG1 ARG 501 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 2gjxG1 ARG 501 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.06 2gjxG1 ARG 501 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 2gjxG1 LEU 502 H -0.11 0.46 -0.20 -0.55 8.37 7.97 2gjxG1 LEU 502 HA -0.36 -0.01 0.37 -0.75 4.35 3.59 2gjxG1 LEU 502 HB2 -0.31 0.22 0.06 -0.04 1.64 1.58 2gjxG1 LEU 502 HB3 -0.93 -0.02 0.06 -0.04 1.64 0.71 2gjxG1 LEU 502 HG -0.47 -0.04 -0.08 -0.04 1.64 1.02 2gjxG1 LEU 502 HD13 -0.46 -0.01 -0.13 -0.04 0.93 0.28 2gjxG1 LEU 502 HD23 -1.22 -0.01 -0.11 -0.04 0.89 -0.49 2gjxG1 TRP 503 H -0.03 0.63 0.11 -0.55 7.97 8.13 2gjxG1 TRP 503 HA -0.04 -0.17 0.80 -0.75 4.62 4.46 2gjxG1 TRP 503 HB2 -0.06 0.06 -0.05 -0.04 3.23 3.15 2gjxG1 TRP 503 HB3 -0.06 0.03 0.01 -0.04 3.23 3.17 2gjxG1 TRP 503 HD1 -0.06 0.05 -0.01 -0.04 7.22 7.15 2gjxG1 TRP 503 HE1 -0.11 -0.04 -0.08 -0.04 10.20 9.93 2gjxG1 TRP 503 HE3 0.03 -0.09 -0.11 -0.04 7.59 7.37 2gjxG1 TRP 503 HZ2 -0.23 0.04 -0.13 -0.04 7.44 7.08 2gjxG1 TRP 503 HZ3 0.18 0.05 -0.26 -0.04 7.13 7.06 2gjxG1 TRP 503 HH2 -0.51 0.02 -0.21 -0.04 7.19 6.45 2gjxG1 PRO 504 HA 0.31 0.01 0.33 -0.51 4.44 4.57 2gjxG1 PRO 504 HB2 -0.21 -0.02 0.11 -0.04 2.28 2.12 2gjxG1 PRO 504 HB3 -0.08 0.09 0.05 -0.04 2.02 2.04 2gjxG1 PRO 504 HG2 -0.22 -0.07 -0.11 -0.04 2.03 1.59 2gjxG1 PRO 504 HG3 -0.16 0.11 -0.00 -0.04 2.03 1.94 2gjxG1 PRO 504 HD2 -0.00 0.03 -0.02 -0.04 3.68 3.64 2gjxG1 PRO 504 HD3 -0.00 0.36 0.42 -0.04 3.65 4.38 2gjxG1 ARG 505 H 0.02 0.36 -0.11 -0.55 8.46 8.18 2gjxG1 ARG 505 HA 0.22 -0.00 0.49 -0.75 4.34 4.30 2gjxG1 ARG 505 HB2 -0.03 0.34 0.12 -0.04 1.90 2.29 2gjxG1 ARG 505 HB3 0.12 -0.08 0.02 -0.04 1.80 1.81 2gjxG1 ARG 505 HG2 0.25 -0.15 -0.04 -0.04 1.67 1.69 2gjxG1 ARG 505 HG3 0.09 0.15 -0.11 -0.04 1.67 1.77 2gjxG1 ARG 505 HD2 0.36 -0.13 -0.07 -0.04 3.22 3.34 2gjxG1 ARG 505 HD3 0.19 -0.03 -0.00 -0.04 3.22 3.33 2gjxG1 ALA 506 H -0.20 0.47 0.05 -0.55 8.40 8.17 2gjxG1 ALA 506 HA -0.12 0.06 0.51 -0.75 4.34 4.04 2gjxG1 ALA 506 HB3 -0.77 0.02 -0.03 -0.04 1.41 0.60 2gjxG1 SER 507 H 0.29 0.09 -0.45 -0.55 8.46 7.85 2gjxG1 SER 507 HA 0.64 0.11 0.29 -0.75 4.49 4.78 2gjxG1 SER 507 HB2 -0.02 0.23 0.03 -0.04 3.95 4.15 2gjxG1 SER 507 HB3 -0.07 0.04 -0.01 -0.04 3.93 3.85 2gjxG1 ALA 508 H 0.34 0.28 -0.59 -0.55 8.40 7.89 2gjxG1 ALA 508 HA 0.87 0.05 0.47 -0.75 4.34 4.97 2gjxG1 ALA 508 HB3 0.67 0.02 0.05 -0.04 1.41 2.11 2gjxG1 VAL 509 H 0.19 0.25 -0.16 -0.55 8.24 7.98 2gjxG1 VAL 509 HA -0.22 0.14 0.44 -0.75 4.13 3.74 2gjxG1 VAL 509 HB -0.09 0.09 0.06 -0.04 2.12 2.14 2gjxG1 VAL 509 HG13 -1.21 -0.00 -0.14 -0.04 0.97 -0.43 2gjxG1 VAL 509 HG23 -0.35 0.01 0.04 -0.04 0.95 0.60 2gjxG1 GLY 510 H 0.28 0.34 -0.32 -0.55 8.43 8.18 2gjxG1 GLY 510 HA2 -0.53 0.04 0.31 -0.51 4.01 3.32 2gjxG1 GLY 510 HA3 -0.06 0.11 0.22 -0.51 4.01 3.77 2gjxG1 GLU 511 H 0.21 0.41 -0.13 -0.55 8.60 8.54 2gjxG1 GLU 511 HA -0.15 0.03 0.58 -0.75 4.29 4.00 2gjxG1 GLU 511 HB2 -1.12 -0.01 0.15 -0.04 2.09 1.07 2gjxG1 GLU 511 HB3 0.03 0.11 0.14 -0.04 1.99 2.23 2gjxG1 GLU 511 HG2 -0.03 0.14 -0.14 -0.04 2.34 2.27 2gjxG1 GLU 511 HG3 -0.28 -0.09 0.15 -0.04 2.34 2.09 2gjxG1 ARG 512 H 0.09 0.31 -0.31 -0.55 8.46 8.00 2gjxG1 ARG 512 HA 0.01 0.11 0.38 -0.75 4.34 4.09 2gjxG1 ARG 512 HB2 0.06 0.07 0.16 -0.04 1.90 2.15 2gjxG1 ARG 512 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 2gjxG1 ARG 512 HG2 0.31 0.12 0.04 -0.04 1.67 2.10 2gjxG1 ARG 512 HG3 0.26 -0.15 -0.01 -0.04 1.67 1.73 2gjxG1 ARG 512 HD2 0.11 -0.05 0.13 -0.04 3.22 3.37 2gjxG1 ARG 512 HD3 0.08 -0.03 0.15 -0.04 3.22 3.37 2gjxG1 LEU 513 H 0.03 0.20 -0.64 -0.55 8.37 7.42 2gjxG1 LEU 513 HA 0.37 0.12 0.80 -0.75 4.35 4.89 2gjxG1 LEU 513 HB2 -0.05 0.13 0.07 -0.04 1.64 1.75 2gjxG1 LEU 513 HB3 0.12 -0.07 0.06 -0.04 1.64 1.71 2gjxG1 LEU 513 HG -0.24 0.20 -0.09 -0.04 1.64 1.46 2gjxG1 LEU 513 HD13 -0.14 -0.04 -0.03 -0.04 0.93 0.67 2gjxG1 LEU 513 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2gjxG1 TRP 514 H 0.18 0.15 -0.10 -0.55 7.97 7.66 2gjxG1 TRP 514 HA -0.01 -0.02 1.04 -0.75 4.62 4.87 2gjxG1 TRP 514 HB2 -0.09 0.12 0.07 -0.04 3.23 3.29 2gjxG1 TRP 514 HB3 -0.12 -0.04 0.18 -0.04 3.23 3.21 2gjxG1 TRP 514 HD1 -0.09 0.08 -0.46 -0.04 7.22 6.71 2gjxG1 TRP 514 HE1 -0.01 -0.20 -0.19 -0.04 10.20 9.76 2gjxG1 TRP 514 HE3 -0.01 0.14 0.04 -0.04 7.59 7.72 2gjxG1 TRP 514 HZ2 0.19 -0.11 -0.22 -0.04 7.44 7.27 2gjxG1 TRP 514 HZ3 0.07 0.03 -0.00 -0.04 7.13 7.18 2gjxG1 TRP 514 HH2 0.20 0.10 -0.05 -0.04 7.19 7.40 2gjxG1 SER 515 H 0.17 0.29 0.22 -0.55 8.46 8.60 2gjxG1 SER 515 HA 0.10 0.07 0.40 -0.75 4.49 4.30 2gjxG1 SER 515 HB2 -0.00 0.18 0.13 -0.04 3.95 4.21 2gjxG1 SER 515 HB3 0.01 -0.20 0.21 -0.04 3.93 3.91 2gjxG1 SER 516 H -0.01 0.08 0.16 -0.55 8.46 8.14 2gjxG1 SER 516 HA -0.08 0.16 0.51 -0.75 4.49 4.32 2gjxG1 SER 516 HB2 -0.02 -0.11 0.11 -0.04 3.95 3.89 2gjxG1 SER 516 HB3 -0.04 -0.13 0.18 -0.04 3.93 3.89 2gjxG1 LYS 517 H -0.04 0.11 0.18 -0.55 8.42 8.12 2gjxG1 LYS 517 HA 0.02 0.24 0.44 -0.75 4.32 4.26 2gjxG1 LYS 517 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 2gjxG1 LYS 517 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.72 2gjxG1 LYS 517 HG2 0.03 0.08 0.07 -0.04 1.46 1.61 2gjxG1 LYS 517 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2gjxG1 LYS 517 HD2 0.00 0.05 -0.33 -0.04 1.69 1.37 2gjxG1 LYS 517 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2gjxG1 LYS 517 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2gjxG1 LYS 517 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.82 2gjxG1 ASP 518 H -0.01 -0.02 -0.20 -0.55 8.40 7.62 2gjxG1 ASP 518 HA 0.00 0.06 0.31 -0.75 4.63 4.25 2gjxG1 ASP 518 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.71 2gjxG1 ASP 518 HB3 -0.00 0.01 0.02 -0.04 2.70 2.69 2gjxG1 VAL 519 H 0.00 0.19 -0.45 -0.55 8.24 7.43 2gjxG1 VAL 519 HA 0.05 -0.10 0.46 -0.75 4.13 3.78 2gjxG1 VAL 519 HB 0.01 0.24 0.13 -0.04 2.12 2.46 2gjxG1 VAL 519 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.89 2gjxG1 VAL 519 HG23 0.01 -0.02 0.05 -0.04 0.95 0.94 2gjxG1 ARG 520 H 0.09 -0.01 0.23 -0.55 8.46 8.22 2gjxG1 ARG 520 HA 0.23 0.13 0.32 -0.75 4.34 4.26 2gjxG1 ARG 520 HB2 0.06 -0.08 0.18 -0.04 1.90 2.02 2gjxG1 ARG 520 HB3 -0.04 0.33 0.00 -0.04 1.80 2.05 2gjxG1 ARG 520 HG2 0.03 0.19 -0.37 -0.04 1.67 1.48 2gjxG1 ARG 520 HG3 0.05 -0.15 -0.06 -0.04 1.67 1.47 2gjxG1 ARG 520 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.09 2gjxG1 ARG 520 HD3 0.03 -0.11 0.01 -0.04 3.22 3.10 2gjxG1 ASP 521 H 0.18 0.12 0.15 -0.55 8.40 8.30 2gjxG1 ASP 521 HA 0.12 0.14 0.76 -0.75 4.63 4.90 2gjxG1 ASP 521 HB2 0.09 0.11 0.15 -0.04 2.71 3.02 2gjxG1 ASP 521 HB3 0.12 -0.01 0.20 -0.04 2.70 2.97 2gjxG1 MET 522 H 0.13 0.23 0.22 -0.55 8.47 8.51 2gjxG1 MET 522 HA 0.22 0.15 0.34 -0.75 4.52 4.48 2gjxG1 MET 522 HB2 0.06 -0.05 0.13 -0.04 2.15 2.26 2gjxG1 MET 522 HB3 0.06 0.02 0.04 -0.04 2.03 2.10 2gjxG1 MET 522 HG2 0.09 0.06 0.14 -0.04 2.63 2.88 2gjxG1 MET 522 HG3 0.02 0.01 0.05 -0.04 2.56 2.60 2gjxG1 MET 522 HE3 -0.16 -0.02 0.00 -0.04 2.10 1.88 2gjxG1 ASP 523 H 0.10 0.11 -0.02 -0.55 8.40 8.04 2gjxG1 ASP 523 HA 0.14 0.11 0.44 -0.75 4.63 4.58 2gjxG1 ASP 523 HB2 0.08 -0.02 0.06 -0.04 2.71 2.79 2gjxG1 ASP 523 HB3 0.09 0.07 0.02 -0.04 2.70 2.83 2gjxG1 ASP 524 H 0.14 0.05 -0.34 -0.55 8.40 7.70 2gjxG1 ASP 524 HA 0.11 0.13 0.56 -0.75 4.63 4.68 2gjxG1 ASP 524 HB2 0.09 -0.06 0.06 -0.04 2.71 2.77 2gjxG1 ASP 524 HB3 0.13 0.07 0.08 -0.04 2.70 2.94 2gjxG1 ALA 525 H 0.21 0.52 -0.03 -0.55 8.40 8.56 2gjxG1 ALA 525 HA 0.34 0.09 0.38 -0.75 4.34 4.40 2gjxG1 ALA 525 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 2gjxG1 TYR 526 H 0.40 0.58 -0.10 -0.55 8.29 8.62 2gjxG1 TYR 526 HA -0.11 0.02 0.39 -0.75 4.56 4.11 2gjxG1 TYR 526 HB2 0.41 -0.03 0.09 -0.04 3.06 3.49 2gjxG1 TYR 526 HB3 0.15 0.08 0.11 -0.04 2.98 3.29 2gjxG1 TYR 526 HD2 0.13 0.03 -0.07 -0.04 7.15 7.20 2gjxG1 TYR 526 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 2gjxG1 ASP 527 H 0.14 0.25 -0.47 -0.55 8.40 7.77 2gjxG1 ASP 527 HA -0.21 0.01 0.42 -0.75 4.63 4.10 2gjxG1 ASP 527 HB2 0.10 0.15 0.20 -0.04 2.71 3.12 2gjxG1 ASP 527 HB3 0.04 0.09 0.18 -0.04 2.70 2.97 2gjxG1 ARG 528 H 0.05 0.65 -0.01 -0.55 8.46 8.59 2gjxG1 ARG 528 HA -0.02 0.05 0.46 -0.75 4.34 4.07 2gjxG1 ARG 528 HB2 0.33 0.01 0.10 -0.04 1.90 2.29 2gjxG1 ARG 528 HB3 0.25 0.13 -0.03 -0.04 1.80 2.11 2gjxG1 ARG 528 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 2gjxG1 ARG 528 HG3 0.09 0.01 0.07 -0.04 1.67 1.80 2gjxG1 ARG 528 HD2 0.11 0.21 0.08 -0.04 3.22 3.57 2gjxG1 ARG 528 HD3 0.06 -0.06 0.04 -0.04 3.22 3.23 2gjxG1 LEU 529 H -0.25 0.52 -0.21 -0.55 8.37 7.89 2gjxG1 LEU 529 HA -0.86 0.10 0.42 -0.75 4.35 3.27 2gjxG1 LEU 529 HB2 -1.06 0.11 0.06 -0.04 1.64 0.71 2gjxG1 LEU 529 HB3 -0.81 -0.02 0.06 -0.04 1.64 0.83 2gjxG1 LEU 529 HG -0.80 -0.05 -0.15 -0.04 1.64 0.60 2gjxG1 LEU 529 HD13 -1.52 0.01 -0.04 -0.04 0.93 -0.66 2gjxG1 LEU 529 HD23 -1.22 0.00 -0.11 -0.04 0.89 -0.47 2gjxG1 THR 530 H -0.47 0.52 -0.11 -0.55 8.28 7.67 2gjxG1 THR 530 HA -0.35 -0.01 0.44 -0.75 4.39 3.71 2gjxG1 THR 530 HB -0.29 -0.04 0.02 -0.04 4.32 3.97 2gjxG1 THR 530 HG23 -0.66 0.01 0.08 -0.04 1.22 0.61 2gjxG1 ARG 531 H -0.23 0.34 -0.33 -0.55 8.46 7.69 2gjxG1 ARG 531 HA -0.18 0.02 0.53 -0.75 4.34 3.96 2gjxG1 ARG 531 HB2 -0.12 0.13 0.12 -0.04 1.90 2.00 2gjxG1 ARG 531 HB3 -0.12 0.03 0.07 -0.04 1.80 1.74 2gjxG1 ARG 531 HG2 -0.15 -0.02 0.05 -0.04 1.67 1.51 2gjxG1 ARG 531 HG3 -0.17 -0.08 0.01 -0.04 1.67 1.38 2gjxG1 ARG 531 HD2 -0.11 -0.09 0.01 -0.04 3.22 2.98 2gjxG1 ARG 531 HD3 -0.11 0.26 0.02 -0.04 3.22 3.35 2gjxG1 HIS 532 H -0.16 0.33 -0.24 -0.55 8.41 7.78 2gjxG1 HIS 532 HA -0.18 0.15 0.61 -0.75 4.63 4.45 2gjxG1 HIS 532 HB2 -0.15 0.15 0.02 -0.04 3.26 3.24 2gjxG1 HIS 532 HB3 -0.52 -0.03 0.10 -0.04 3.20 2.70 2gjxG1 HIS 532 HD2 -0.54 -0.09 -0.16 -0.04 6.97 6.13 2gjxG1 HIS 532 HE1 0.02 0.31 -0.00 -0.04 7.75 8.04 2gjxG1 ARG 533 H -0.27 0.45 -0.26 -0.55 8.46 7.83 2gjxG1 ARG 533 HA -0.27 0.03 0.54 -0.75 4.34 3.88 2gjxG1 ARG 533 HB2 -0.29 0.02 0.09 -0.04 1.90 1.68 2gjxG1 ARG 533 HB3 -0.24 0.10 0.17 -0.04 1.80 1.79 2gjxG1 ARG 533 HG2 -0.14 -0.07 -0.03 -0.04 1.67 1.39 2gjxG1 ARG 533 HG3 -0.16 0.07 -0.04 -0.04 1.67 1.50 2gjxG1 ARG 533 HD2 -0.14 -0.09 -0.12 -0.04 3.22 2.83 2gjxG1 ARG 533 HD3 -0.14 -0.04 -0.51 -0.04 3.22 2.48 2gjxG1 CYS 534 H -0.22 0.33 -0.27 -0.55 8.50 7.80 2gjxG1 CYS 534 HA -0.16 0.02 0.50 -0.75 4.58 4.19 2gjxG1 CYS 534 HB2 -0.18 0.20 0.17 -0.04 2.97 3.12 2gjxG1 CYS 534 HB3 -0.16 -0.12 0.10 -0.04 2.97 2.75 2gjxG1 ARG 535 H -0.26 0.28 -0.36 -0.55 8.46 7.57 2gjxG1 ARG 535 HA -0.20 0.06 0.54 -0.75 4.34 3.99 2gjxG1 ARG 535 HB2 -0.23 0.06 0.09 -0.04 1.90 1.78 2gjxG1 ARG 535 HB3 -0.21 0.11 0.17 -0.04 1.80 1.83 2gjxG1 ARG 535 HG2 -0.57 0.17 0.15 -0.04 1.67 1.38 2gjxG1 ARG 535 HG3 -0.51 -0.05 -0.38 -0.04 1.67 0.69 2gjxG1 ARG 535 HD2 -0.26 0.02 -0.01 -0.04 3.22 2.92 2gjxG1 ARG 535 HD3 -0.24 0.02 -0.02 -0.04 3.22 2.94 2gjxG1 MET 536 H -0.38 0.34 -0.28 -0.55 8.47 7.61 2gjxG1 MET 536 HA -0.39 0.09 0.43 -0.75 4.52 3.90 2gjxG1 MET 536 HB2 -0.28 0.11 0.17 -0.04 2.15 2.11 2gjxG1 MET 536 HB3 -0.24 -0.09 -0.01 -0.04 2.03 1.64 2gjxG1 MET 536 HG2 -0.36 -0.00 0.00 -0.04 2.63 2.23 2gjxG1 MET 536 HG3 -0.70 0.27 0.07 -0.04 2.56 2.16 2gjxG1 MET 536 HE3 -0.16 0.01 -0.07 -0.04 2.10 1.83 2gjxG1 VAL 537 H -0.18 0.42 -0.16 -0.55 8.24 7.77 2gjxG1 VAL 537 HA -0.09 0.17 0.36 -0.75 4.13 3.81 2gjxG1 VAL 537 HB -0.11 0.08 0.14 -0.04 2.12 2.18 2gjxG1 VAL 537 HG13 -0.06 -0.04 -0.13 -0.04 0.97 0.70 2gjxG1 VAL 537 HG23 -0.09 0.05 0.10 -0.04 0.95 0.98 2gjxG1 GLU 538 H -0.14 0.44 -0.31 -0.55 8.60 8.04 2gjxG1 GLU 538 HA -0.06 -0.04 0.41 -0.75 4.29 3.85 2gjxG1 GLU 538 HB2 -0.13 0.17 0.14 -0.04 2.09 2.23 2gjxG1 GLU 538 HB3 -0.07 -0.02 0.07 -0.04 1.99 1.92 2gjxG1 GLU 538 HG2 -0.06 -0.11 0.04 -0.04 2.34 2.16 2gjxG1 GLU 538 HG3 -0.10 0.12 0.11 -0.04 2.34 2.43 2gjxG1 ARG 539 H -0.17 0.31 -0.58 -0.55 8.46 7.46 2gjxG1 ARG 539 HA -0.01 0.12 0.73 -0.75 4.34 4.42 2gjxG1 ARG 539 HB2 -0.42 0.03 0.13 -0.04 1.90 1.59 2gjxG1 ARG 539 HB3 -0.25 -0.10 0.15 -0.04 1.80 1.56 2gjxG1 ARG 539 HG2 -0.11 -0.04 -0.02 -0.04 1.67 1.47 2gjxG1 ARG 539 HG3 -0.32 0.15 -0.04 -0.04 1.67 1.42 2gjxG1 ARG 539 HD2 -1.30 -0.03 -0.09 -0.04 3.22 1.75 2gjxG1 ARG 539 HD3 -2.03 -0.08 -0.02 -0.04 3.22 1.05 2gjxG1 GLY 540 H -0.05 0.39 -0.53 -0.55 8.43 7.69 2gjxG1 GLY 540 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 2gjxG1 GLY 540 HA3 0.02 0.02 0.40 -0.51 4.01 3.93 2gjxG1 ILE 541 H -0.07 0.69 -0.10 -0.55 8.25 8.23 2gjxG1 ILE 541 HA -0.04 0.08 0.85 -0.75 4.18 4.32 2gjxG1 ILE 541 HB -0.15 -0.02 -0.08 -0.04 1.89 1.59 2gjxG1 ILE 541 HG12 0.03 0.16 -0.35 -0.04 1.49 1.30 2gjxG1 ILE 541 HG13 -0.04 -0.03 -0.12 -0.04 1.21 0.98 2gjxG1 ILE 541 HG23 -0.27 -0.03 -0.24 -0.04 0.93 0.35 2gjxG1 ILE 541 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 2gjxG1 ALA 542 H -0.00 0.14 -0.06 -0.55 8.40 7.93 2gjxG1 ALA 542 HA -0.02 0.13 0.32 -0.75 4.34 4.01 2gjxG1 ALA 542 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2gjxG1 ALA 543 H -0.03 0.57 0.08 -0.55 8.40 8.47 2gjxG1 ALA 543 HA 0.10 0.19 0.43 -0.75 4.34 4.30 2gjxG1 ALA 543 HB3 -0.00 -0.01 -0.14 -0.04 1.41 1.21 2gjxG1 GLN 544 H 0.04 0.53 0.35 -0.55 8.47 8.85 2gjxG1 GLN 544 HA 0.00 0.01 0.42 -0.75 4.36 4.04 2gjxG1 GLN 544 HB2 0.02 -0.05 0.11 -0.04 2.15 2.19 2gjxG1 GLN 544 HB3 0.03 -0.07 0.13 -0.04 2.02 2.06 2gjxG1 GLN 544 HG2 0.04 0.28 0.18 -0.04 2.40 2.86 2gjxG1 GLN 544 HG3 0.03 -0.04 -0.21 -0.04 2.39 2.13 2gjxG1 GLN 544 HE21 0.07 -0.10 -0.01 -0.04 6.97 6.88 2gjxG1 GLN 544 HE22 0.07 -0.10 -0.11 -0.04 7.69 7.51 2gjxG1 PRO 545 HA -0.05 0.10 0.53 -0.51 4.44 4.51 2gjxG1 PRO 545 HB2 0.01 0.06 -0.07 -0.04 2.28 2.23 2gjxG1 PRO 545 HB3 -0.02 0.04 0.03 -0.04 2.02 2.04 2gjxG1 PRO 545 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 2gjxG1 PRO 545 HG3 -0.00 0.01 0.01 -0.04 2.03 2.01 2gjxG1 PRO 545 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2gjxG1 PRO 545 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 2gjxG1 LEU 546 H -0.05 0.13 0.14 -0.55 8.37 8.05 2gjxG1 LEU 546 HA 0.06 0.11 0.56 -0.75 4.35 4.33 2gjxG1 LEU 546 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2gjxG1 LEU 546 HB3 0.12 -0.07 0.01 -0.04 1.64 1.67 2gjxG1 LEU 546 HG -0.31 0.07 -0.02 -0.04 1.64 1.33 2gjxG1 LEU 546 HD13 -0.67 -0.01 -0.08 -0.04 0.93 0.13 2gjxG1 LEU 546 HD23 -0.77 0.01 -0.11 -0.04 0.89 -0.02 2gjxG1 TYR 547 H 0.15 0.24 0.04 -0.55 8.29 8.16 2gjxG1 TYR 547 HA 0.07 0.08 0.41 -0.75 4.56 4.37 2gjxG1 TYR 547 HB2 0.19 0.07 -0.31 -0.04 3.06 2.98 2gjxG1 TYR 547 HB3 0.22 0.08 -0.09 -0.04 2.98 3.15 2gjxG1 TYR 547 HD2 0.07 0.13 0.07 -0.04 7.15 7.38 2gjxG1 TYR 547 HE2 0.03 0.00 0.04 -0.04 6.85 6.87 2gjxG1 ALA 548 H -1.19 0.06 0.11 -0.55 8.40 6.84 2gjxG1 ALA 548 HA -0.13 0.06 0.42 -0.75 4.34 3.93 2gjxG1 ALA 548 HB3 -0.26 -0.00 0.10 -0.04 1.41 1.20 2gjxG1 GLY 549 H 0.01 0.24 0.26 -0.55 8.43 8.40 2gjxG1 GLY 549 HA2 0.13 -0.01 0.30 -0.51 4.01 3.92 2gjxG1 GLY 549 HA3 0.08 0.16 0.63 -0.51 4.01 4.36 2gjxG1 TYR 550 H 0.05 0.32 0.20 -0.55 8.29 8.31 2gjxG1 TYR 550 HA -0.04 0.09 0.64 -0.75 4.56 4.50 2gjxG1 TYR 550 HB2 -0.03 0.01 0.13 -0.04 3.06 3.13 2gjxG1 TYR 550 HB3 -0.02 -0.02 -0.22 -0.04 2.98 2.67 2gjxG1 TYR 550 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.03 2gjxG1 TYR 550 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 2gjxG1 CYS 551 H -0.00 0.10 0.14 -0.55 8.50 8.19 2gjxG1 CYS 551 HA -0.27 0.21 0.81 -0.75 4.58 4.58 2gjxG1 CYS 551 HB2 -0.07 -0.02 0.09 -0.04 2.97 2.92 2gjxG1 CYS 551 HB3 -0.12 0.04 0.09 -0.04 2.97 2.94 2gjxG1 ASN 552 H -0.18 0.14 0.08 -0.55 8.53 8.02 2gjxG1 ASN 552 HA -0.11 0.11 0.21 -0.75 4.76 4.21 2gjxG1 ASN 552 HB2 0.00 0.23 0.18 -0.04 2.88 3.25 2gjxG1 ASN 552 HB3 -0.02 -0.00 0.09 -0.04 2.79 2.81 2gjxG1 ASN 552 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 2gjxG1 ASN 552 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65