============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 20 0.840 45.285 -70.168 21.258 -99.200 -91.000 HIS 22 0.900 36.640 -68.564 20.075 -99.200 -91.000 PHE 23 1.000 30.304 -65.883 27.183 -99.200 -91.000 HIS 26 0.900 20.401 -69.136 24.207 -99.200 -91.000 TYR 32 0.840 17.712 -68.240 19.264 -99.200 -91.000 TRP 36 1.040 18.229 -72.482 15.676 -99.200 -91.000 TRP6 36 1.020 18.608 -74.808 15.470 -99.200 -91.000 TRP 67 1.040 24.354 -72.452 25.081 -99.200 -91.000 TRP6 67 1.020 23.170 -74.206 26.130 -99.200 -91.000 PHE 72 1.000 19.563 -67.215 28.285 -99.200 -91.000 TYR 76 0.840 18.822 -72.219 29.450 -99.200 -91.000 HIS 77 0.900 14.840 -71.076 35.877 -99.200 -91.000 TRP 78 1.040 18.070 -78.092 33.390 -99.200 -91.000 TRP6 78 1.020 17.387 -80.145 32.460 -99.200 -91.000 HIS 95 0.900 20.496 -59.851 33.227 -99.200 -91.000 TRP 96 1.040 22.276 -60.078 27.701 -99.200 -91.000 TRP6 96 1.020 23.932 -58.415 28.031 -99.200 -91.000 HIS 104 0.900 12.129 -72.753 17.784 -99.200 -91.000 PHE 105 1.000 22.286 -73.510 20.130 -99.200 -91.000 HIS 108 0.900 18.471 -83.478 23.533 -99.200 -91.000 PHE 110 1.000 26.984 -75.789 24.113 -99.200 -91.000 TYR 122 0.840 33.084 -73.254 31.018 -99.200 -91.000 TRP 138 1.040 21.335 -78.823 31.813 -99.200 -91.000 TRP6 138 1.020 22.023 -76.560 31.756 -99.200 -91.000 TYR 141 0.840 17.820 -84.052 29.291 -99.200 -91.000 PHE 144 1.000 21.832 -92.636 35.861 -99.200 -91.000 TRP 153 1.040 12.233 -84.876 29.219 -99.200 -91.000 TRP6 153 1.020 12.506 -82.954 30.564 -99.200 -91.000 TRP 163 1.040 25.156 -85.341 24.270 -99.200 -91.000 TRP6 163 1.020 22.952 -84.736 24.867 -99.200 -91.000 TYR 167 0.840 36.844 -78.314 30.399 -99.200 -91.000 TRP 168 1.040 27.736 -77.789 35.586 -99.200 -91.000 TRP6 168 1.020 26.303 -78.784 33.999 -99.200 -91.000 TRP 175 1.040 31.715 -61.439 40.546 -99.200 -91.000 TRP6 175 1.020 31.390 -60.106 38.612 -99.200 -91.000 TYR 185 0.840 24.049 -66.185 49.843 -99.200 -91.000 TYR 186 0.840 29.793 -68.576 43.780 -99.200 -91.000 TYR 190 0.840 31.949 -74.352 43.755 -99.200 -91.000 PHE 193 1.000 23.053 -74.192 43.465 -99.200 -91.000 TYR 196 0.840 23.210 -82.500 47.129 -99.200 -91.000 TYR 200 0.840 24.783 -88.972 37.677 -99.200 -91.000 HIS 206 0.900 38.221 -81.843 34.789 -99.200 -91.000 TYR 217 0.840 44.009 -58.312 42.759 -99.200 -91.000 HIS 218 0.900 37.100 -60.040 50.576 -99.200 -91.000 TRP 219 1.040 34.669 -64.072 43.838 -99.200 -91.000 TRP6 219 1.020 32.424 -63.553 44.384 -99.200 -91.000 PHE 230 1.000 34.551 -78.570 49.764 -99.200 -91.000 HIS 232 0.900 40.163 -80.601 38.210 -99.200 -91.000 HIS 237 0.900 33.466 -63.618 34.007 -99.200 -91.000 TYR 238 0.840 40.955 -56.343 32.199 -99.200 -91.000 TYR 239 0.840 33.801 -58.542 29.138 -99.200 -91.000 TRP 245 1.040 29.495 -49.954 31.750 -99.200 -91.000 TRP6 245 1.020 30.794 -51.860 31.237 -99.200 -91.000 PHE 254 1.000 40.498 -47.262 16.851 -99.200 -91.000 TRP 259 1.040 47.308 -48.421 18.671 -99.200 -91.000 TRP6 259 1.020 46.580 -49.954 17.025 -99.200 -91.000 TRP 260 1.040 49.397 -44.468 21.548 -99.200 -91.000 TRP6 260 1.020 50.860 -46.103 20.678 -99.200 -91.000 PHE 268 1.000 44.909 -54.114 35.612 -99.200 -91.000 HIS 276 0.900 42.227 -61.968 40.589 -99.200 -91.000 TYR 283 0.840 44.167 -69.264 50.750 -99.200 -91.000 TRP 296 1.040 39.882 -63.720 26.648 -99.200 -91.000 TRP6 296 1.020 41.083 -62.800 24.825 -99.200 -91.000 TRP 299 1.040 30.937 -53.911 26.461 -99.200 -91.000 TRP6 299 1.020 30.085 -55.404 28.088 -99.200 -91.000 TYR 300 0.840 36.218 -51.588 20.944 -99.200 -91.000 PHE 310 1.000 19.299 -57.375 20.023 -99.200 -91.000 TYR 312 0.840 27.061 -55.846 14.457 -99.200 -91.000 HIS 328 0.900 52.191 -63.473 21.734 -99.200 -91.000 PHE 330 1.000 44.321 -65.384 28.485 -99.200 -91.000 HIS 331 0.900 50.620 -68.615 23.748 -99.200 -91.000 HIS 333 0.900 50.938 -65.055 33.982 -99.200 -91.000 TYR 366 0.840 38.335 -67.208 11.230 -99.200 -91.000 HIS 367 0.900 41.422 -63.300 8.830 -99.200 -91.000 PHE 369 1.000 40.859 -66.324 19.522 -99.200 -91.000 PHE 372 1.000 48.830 -65.545 17.880 -99.200 -91.000 HIS 375 0.900 51.629 -70.056 19.401 -99.200 -91.000 TRP 384 1.040 66.285 -66.631 28.655 -99.200 -91.000 TRP6 384 1.020 68.411 -67.489 28.093 -99.200 -91.000 HIS 412 0.900 53.993 -73.700 14.426 -99.200 -91.000 PHE 420 1.000 49.392 -45.227 15.729 -99.200 -91.000 HIS 452 0.900 36.182 -51.116 9.467 -99.200 -91.000 PHE 455 1.000 28.207 -58.183 7.414 -99.200 -91.000 PHE 466 1.000 57.317 -60.855 8.120 -99.200 -91.000 PHE 469 1.000 61.509 -64.922 7.284 -99.200 -91.000 HIS 475 0.900 72.201 -64.600 15.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vrqA1 ALA 4 HA 0.04 -0.07 0.27 -0.75 4.34 3.82 2vrqA1 ALA 4 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.28 2vrqA1 SER 5 H 0.05 0.54 0.33 -0.55 8.46 8.83 2vrqA1 SER 5 HA 0.04 0.19 0.96 -0.75 4.49 4.92 2vrqA1 SER 5 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 2vrqA1 SER 5 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 2vrqA1 ARG 6 H 0.05 0.67 0.39 -0.55 8.46 9.01 2vrqA1 ARG 6 HA 0.06 0.27 1.08 -0.75 4.34 5.00 2vrqA1 ARG 6 HB2 0.06 -0.02 0.17 -0.04 1.90 2.07 2vrqA1 ARG 6 HB3 0.08 -0.02 -0.00 -0.04 1.80 1.81 2vrqA1 ARG 6 HG2 0.06 -0.04 -0.04 -0.04 1.67 1.61 2vrqA1 ARG 6 HG3 0.05 0.05 -0.34 -0.04 1.67 1.38 2vrqA1 ARG 6 HD2 0.04 -0.06 -0.00 -0.04 3.22 3.16 2vrqA1 ARG 6 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2vrqA1 VAL 7 H 0.06 0.72 0.40 -0.55 8.24 8.87 2vrqA1 VAL 7 HA 0.06 0.28 1.10 -0.75 4.13 4.82 2vrqA1 VAL 7 HB 0.02 -0.06 -0.02 -0.04 2.12 2.02 2vrqA1 VAL 7 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 2vrqA1 VAL 7 HG23 0.03 -0.02 -0.35 -0.04 0.95 0.57 2vrqA1 VAL 8 H 0.06 0.80 0.33 -0.55 8.24 8.88 2vrqA1 VAL 8 HA -0.05 0.22 1.15 -0.75 4.13 4.70 2vrqA1 VAL 8 HB 0.11 -0.09 0.19 -0.04 2.12 2.30 2vrqA1 VAL 8 HG13 -0.25 0.00 -0.19 -0.04 0.97 0.49 2vrqA1 VAL 8 HG23 0.20 -0.00 -0.11 -0.04 0.95 0.99 2vrqA1 VAL 9 H -0.14 0.62 0.24 -0.55 8.24 8.41 2vrqA1 VAL 9 HA -0.24 0.25 0.98 -0.75 4.13 4.36 2vrqA1 VAL 9 HB -0.12 -0.05 0.11 -0.04 2.12 2.01 2vrqA1 VAL 9 HG13 -0.12 0.00 -0.26 -0.04 0.97 0.54 2vrqA1 VAL 9 HG23 -0.09 -0.00 -0.19 -0.04 0.95 0.63 2vrqA1 ASN 10 H -0.38 0.89 0.23 -0.55 8.53 8.71 2vrqA1 ASN 10 HA -0.25 0.03 0.81 -0.75 4.76 4.59 2vrqA1 ASN 10 HB2 -0.39 0.12 0.23 -0.04 2.88 2.80 2vrqA1 ASN 10 HB3 -0.24 -0.08 0.06 -0.04 2.79 2.48 2vrqA1 ASN 10 HD21 -3.25 -0.04 -0.11 -0.04 7.03 3.59 2vrqA1 ASN 10 HD22 -1.30 0.05 -0.13 -0.04 7.74 6.32 2vrqA1 ALA 11 H -0.13 0.54 0.08 -0.55 8.40 8.34 2vrqA1 ALA 11 HA -0.10 0.05 0.11 -0.75 4.34 3.65 2vrqA1 ALA 11 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.24 2vrqA1 ASP 12 H -0.09 -0.04 -0.49 -0.55 8.40 7.24 2vrqA1 ASP 12 HA -0.05 0.23 0.81 -0.75 4.63 4.87 2vrqA1 ASP 12 HB2 -0.03 -0.04 0.17 -0.04 2.71 2.77 2vrqA1 ASP 12 HB3 -0.04 0.31 0.13 -0.04 2.70 3.05 2vrqA1 ARG 13 H -0.09 0.53 -0.27 -0.55 8.46 8.08 2vrqA1 ARG 13 HA -0.03 0.15 0.92 -0.75 4.34 4.62 2vrqA1 ARG 13 HB2 -0.05 -0.06 -0.07 -0.04 1.90 1.67 2vrqA1 ARG 13 HB3 -0.11 0.06 0.23 -0.04 1.80 1.93 2vrqA1 ARG 13 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2vrqA1 ARG 13 HG3 -0.03 0.04 -0.28 -0.04 1.67 1.35 2vrqA1 ARG 13 HD2 -0.00 0.07 0.03 -0.04 3.22 3.27 2vrqA1 ARG 13 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 2vrqA1 VAL 14 H -0.03 0.17 0.08 -0.55 8.24 7.91 2vrqA1 VAL 14 HA -0.04 0.27 0.80 -0.75 4.13 4.41 2vrqA1 VAL 14 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 2vrqA1 VAL 14 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 2vrqA1 VAL 14 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2vrqA1 LYS 15 H -0.04 0.82 0.30 -0.55 8.42 8.95 2vrqA1 LYS 15 HA -0.01 0.10 0.65 -0.75 4.32 4.30 2vrqA1 LYS 15 HB2 -0.04 0.03 -0.11 -0.04 1.87 1.71 2vrqA1 LYS 15 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 2vrqA1 LYS 15 HG2 -0.04 0.01 -0.22 -0.04 1.46 1.17 2vrqA1 LYS 15 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.23 2vrqA1 LYS 15 HD2 -0.00 0.06 -0.10 -0.04 1.69 1.62 2vrqA1 LYS 15 HD3 0.01 -0.08 -0.07 -0.04 1.68 1.50 2vrqA1 LYS 15 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 2vrqA1 LYS 15 HE3 0.00 0.04 0.03 -0.04 2.99 3.03 2vrqA1 GLY 16 H -0.03 0.22 0.10 -0.55 8.43 8.18 2vrqA1 GLY 16 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 2vrqA1 GLY 16 HA3 -0.01 0.19 0.59 -0.51 4.01 4.27 2vrqA1 THR 17 H -0.01 0.24 0.13 -0.55 8.28 8.10 2vrqA1 THR 17 HA -0.02 0.23 1.03 -0.75 4.39 4.88 2vrqA1 THR 17 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 2vrqA1 THR 17 HG23 0.01 0.02 -0.32 -0.04 1.22 0.88 2vrqA1 ILE 18 H -0.04 0.75 0.19 -0.55 8.25 8.60 2vrqA1 ILE 18 HA -0.01 0.11 0.72 -0.75 4.18 4.25 2vrqA1 ILE 18 HB -0.06 0.09 0.20 -0.04 1.89 2.08 2vrqA1 ILE 18 HG12 -0.23 0.02 -0.03 -0.04 1.49 1.21 2vrqA1 ILE 18 HG13 -0.14 -0.05 -0.08 -0.04 1.21 0.90 2vrqA1 ILE 18 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2vrqA1 ILE 18 HD13 -0.64 -0.01 -0.12 -0.04 0.88 0.07 2vrqA1 ASN 19 H 0.03 0.34 0.14 -0.55 8.53 8.48 2vrqA1 ASN 19 HA 0.04 0.02 0.40 -0.75 4.76 4.47 2vrqA1 ASN 19 HB2 0.01 0.16 0.20 -0.04 2.88 3.22 2vrqA1 ASN 19 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 2vrqA1 ASN 19 HD21 0.04 -0.03 0.05 -0.04 7.03 7.05 2vrqA1 ASN 19 HD22 0.01 0.07 0.08 -0.04 7.74 7.86 2vrqA1 ARG 20 H 0.07 0.19 0.25 -0.55 8.46 8.43 2vrqA1 ARG 20 HA 0.17 0.06 0.44 -0.75 4.34 4.26 2vrqA1 ARG 20 HB2 0.10 0.12 0.11 -0.04 1.90 2.19 2vrqA1 ARG 20 HB3 0.06 0.04 0.07 -0.04 1.80 1.93 2vrqA1 ARG 20 HG2 0.07 -0.07 0.14 -0.04 1.67 1.77 2vrqA1 ARG 20 HG3 0.09 0.00 -0.07 -0.04 1.67 1.65 2vrqA1 ARG 20 HD2 0.07 0.10 0.00 -0.04 3.22 3.35 2vrqA1 ARG 20 HD3 0.05 0.01 0.01 -0.04 3.22 3.26 2vrqA1 ASN 21 H 0.07 0.09 -0.36 -0.55 8.53 7.78 2vrqA1 ASN 21 HA 0.08 0.09 0.29 -0.75 4.76 4.48 2vrqA1 ASN 21 HB2 -0.06 0.29 0.13 -0.04 2.88 3.20 2vrqA1 ASN 21 HB3 -0.13 -0.10 0.10 -0.04 2.79 2.61 2vrqA1 ASN 21 HD21 0.12 0.01 -0.02 -0.04 7.03 7.09 2vrqA1 ASN 21 HD22 -0.21 0.05 -0.01 -0.04 7.74 7.52 2vrqA1 ILE 22 H 0.09 0.50 -0.52 -0.55 8.25 7.78 2vrqA1 ILE 22 HA -0.12 -0.15 0.35 -0.75 4.18 3.50 2vrqA1 ILE 22 HB 0.14 0.24 -0.09 -0.04 1.89 2.14 2vrqA1 ILE 22 HG12 -0.14 -0.12 -0.30 -0.04 1.49 0.89 2vrqA1 ILE 22 HG13 -0.02 -0.03 -0.27 -0.04 1.21 0.85 2vrqA1 ILE 22 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.57 2vrqA1 ILE 22 HD13 0.09 0.05 -0.14 -0.04 0.88 0.84 2vrqA1 TYR 23 H 0.33 0.53 -0.35 -0.55 8.29 8.25 2vrqA1 TYR 23 HA 0.38 0.06 0.53 -0.75 4.56 4.78 2vrqA1 TYR 23 HB2 0.20 0.22 0.18 -0.04 3.06 3.61 2vrqA1 TYR 23 HB3 0.35 0.01 0.18 -0.04 2.98 3.47 2vrqA1 TYR 23 HD2 0.17 0.02 -0.08 -0.04 7.15 7.21 2vrqA1 TYR 23 HE2 0.24 -0.04 -0.21 -0.04 6.85 6.81 2vrqA1 GLY 24 H 0.12 0.34 -0.53 -0.55 8.43 7.82 2vrqA1 GLY 24 HA2 0.14 -0.02 0.45 -0.51 4.01 4.08 2vrqA1 GLY 24 HA3 0.07 0.04 0.40 -0.51 4.01 4.01 2vrqA1 HIS 25 H 0.15 0.52 0.36 -0.55 8.41 8.89 2vrqA1 HIS 25 HA -0.05 0.14 0.95 -0.75 4.63 4.91 2vrqA1 HIS 25 HB2 -0.02 0.06 0.07 -0.04 3.26 3.34 2vrqA1 HIS 25 HB3 -0.10 -0.18 0.11 -0.04 3.20 2.99 2vrqA1 HIS 25 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 2vrqA1 HIS 25 HE1 -1.28 -0.07 -0.06 -0.04 7.75 6.29 2vrqA1 PHE 26 H 0.08 0.26 0.17 -0.55 8.34 8.30 2vrqA1 PHE 26 HA -0.04 0.13 0.93 -0.75 4.62 4.89 2vrqA1 PHE 26 HB2 -0.10 0.14 -0.30 -0.04 3.15 2.84 2vrqA1 PHE 26 HB3 -0.15 0.15 -0.20 -0.04 3.06 2.81 2vrqA1 PHE 26 HD2 -0.15 0.14 -0.17 -0.04 7.28 7.06 2vrqA1 PHE 26 HE2 -0.13 -0.09 -0.36 -0.04 7.38 6.76 2vrqA1 PHE 26 HZ -0.11 -0.48 -0.17 -0.04 7.32 6.51 2vrqA1 SER 27 H 0.13 0.87 0.22 -0.55 8.46 9.13 2vrqA1 SER 27 HA -0.45 0.01 0.95 -0.75 4.49 4.24 2vrqA1 SER 27 HB2 -0.20 0.02 -0.10 -0.04 3.95 3.63 2vrqA1 SER 27 HB3 -0.12 0.00 -0.09 -0.04 3.93 3.68 2vrqA1 GLU 28 H -0.64 0.14 0.03 -0.55 8.60 7.59 2vrqA1 GLU 28 HA -0.19 0.26 0.47 -0.75 4.29 4.08 2vrqA1 GLU 28 HB2 -0.35 -0.12 -0.14 -0.04 2.09 1.45 2vrqA1 GLU 28 HB3 -0.56 0.04 -0.06 -0.04 1.99 1.37 2vrqA1 GLU 28 HG2 -0.27 0.11 -0.39 -0.04 2.34 1.75 2vrqA1 GLU 28 HG3 -0.03 0.23 0.21 -0.04 2.34 2.72 2vrqA1 HIS 29 H -0.31 0.46 0.19 -0.55 8.41 8.20 2vrqA1 HIS 29 HA -0.43 0.03 0.72 -0.75 4.63 4.19 2vrqA1 HIS 29 HB2 -2.21 -0.01 0.23 -0.04 3.26 1.23 2vrqA1 HIS 29 HB3 -0.81 -0.02 0.11 -0.04 3.20 2.44 2vrqA1 HIS 29 HD2 -0.40 0.02 0.03 -0.04 6.97 6.57 2vrqA1 HIS 29 HE1 0.30 0.24 0.06 -0.04 7.75 8.31 2vrqA1 LEU 30 H -0.41 0.41 0.05 -0.55 8.37 7.86 2vrqA1 LEU 30 HA -0.30 0.10 0.74 -0.75 4.35 4.14 2vrqA1 LEU 30 HB2 -0.83 -0.10 -0.40 -0.04 1.64 0.26 2vrqA1 LEU 30 HB3 -0.68 0.02 -0.08 -0.04 1.64 0.86 2vrqA1 LEU 30 HG -1.51 0.02 0.02 -0.04 1.64 0.13 2vrqA1 LEU 30 HD13 -2.16 -0.03 -0.11 -0.04 0.93 -1.41 2vrqA1 LEU 30 HD23 -0.56 0.02 -0.26 -0.04 0.89 0.04 2vrqA1 GLY 31 H -0.50 0.19 0.14 -0.55 8.43 7.71 2vrqA1 GLY 31 HA2 -1.83 0.02 0.38 -0.51 4.01 2.07 2vrqA1 GLY 31 HA3 -0.54 0.16 0.46 -0.51 4.01 3.58 2vrqA1 ARG 32 H -0.22 0.25 0.20 -0.55 8.46 8.14 2vrqA1 ARG 32 HA -0.15 0.24 0.96 -0.75 4.34 4.64 2vrqA1 ARG 32 HB2 -0.06 0.01 0.14 -0.04 1.90 1.94 2vrqA1 ARG 32 HB3 -0.07 0.01 0.22 -0.04 1.80 1.92 2vrqA1 ARG 32 HG2 -0.02 0.08 -0.02 -0.04 1.67 1.66 2vrqA1 ARG 32 HG3 -0.01 -0.12 -0.13 -0.04 1.67 1.36 2vrqA1 ARG 32 HD2 -0.04 0.00 0.02 -0.04 3.22 3.15 2vrqA1 ARG 32 HD3 0.02 -0.03 0.00 -0.04 3.22 3.16 2vrqA1 CYS 33 H -0.31 0.45 -0.08 -0.55 8.50 8.02 2vrqA1 CYS 33 HA -0.23 0.29 0.59 -0.75 4.58 4.48 2vrqA1 CYS 33 HB2 -0.36 0.05 0.16 -0.04 2.97 2.78 2vrqA1 CYS 33 HB3 -0.40 0.11 0.21 -0.04 2.97 2.85 2vrqA1 ILE 34 H -0.42 0.07 -0.04 -0.55 8.25 7.32 2vrqA1 ILE 34 HA -0.56 0.19 0.64 -0.75 4.18 3.70 2vrqA1 ILE 34 HB -0.94 -0.09 0.12 -0.04 1.89 0.93 2vrqA1 ILE 34 HG12 -0.55 0.17 -0.23 -0.04 1.49 0.84 2vrqA1 ILE 34 HG13 -1.09 -0.06 -0.23 -0.04 1.21 -0.21 2vrqA1 ILE 34 HG23 -1.40 0.01 -0.16 -0.04 0.93 -0.66 2vrqA1 ILE 34 HD13 -0.46 0.05 -0.25 -0.04 0.88 0.18 2vrqA1 TYR 35 H -0.32 0.10 0.03 -0.55 8.29 7.55 2vrqA1 TYR 35 HA 0.05 0.23 0.71 -0.75 4.56 4.80 2vrqA1 TYR 35 HB2 -0.09 0.05 0.15 -0.04 3.06 3.13 2vrqA1 TYR 35 HB3 0.02 0.08 0.05 -0.04 2.98 3.09 2vrqA1 TYR 35 HD2 0.11 0.11 0.01 -0.04 7.15 7.33 2vrqA1 TYR 35 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2vrqA1 GLU 36 H 0.11 0.65 0.16 -0.55 8.60 8.98 2vrqA1 GLU 36 HA -0.02 0.04 0.25 -0.75 4.29 3.80 2vrqA1 GLU 36 HB2 0.00 -0.07 -0.08 -0.04 2.09 1.90 2vrqA1 GLU 36 HB3 -0.03 0.15 0.26 -0.04 1.99 2.33 2vrqA1 GLU 36 HG2 -0.06 0.08 -0.11 -0.04 2.34 2.21 2vrqA1 GLU 36 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.24 2vrqA1 GLY 37 H -0.10 0.33 -1.00 -0.55 8.43 7.11 2vrqA1 GLY 37 HA2 -0.08 -0.05 0.29 -0.51 4.01 3.66 2vrqA1 GLY 37 HA3 -0.13 0.23 0.17 -0.51 4.01 3.77 2vrqA1 LEU 38 H -0.13 0.15 -0.44 -0.55 8.37 7.41 2vrqA1 LEU 38 HA -0.09 0.15 0.79 -0.75 4.35 4.45 2vrqA1 LEU 38 HB2 -0.31 0.01 0.17 -0.04 1.64 1.47 2vrqA1 LEU 38 HB3 -0.13 -0.05 -0.05 -0.04 1.64 1.36 2vrqA1 LEU 38 HG -0.18 0.09 -0.34 -0.04 1.64 1.17 2vrqA1 LEU 38 HD13 -0.27 -0.03 -0.10 -0.04 0.93 0.49 2vrqA1 LEU 38 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 2vrqA1 TRP 39 H -0.06 0.69 0.21 -0.55 7.97 8.26 2vrqA1 TRP 39 HA -0.01 0.21 0.62 -0.75 4.62 4.69 2vrqA1 TRP 39 HB2 -0.18 0.01 -0.01 -0.04 3.23 3.01 2vrqA1 TRP 39 HB3 -0.22 -0.07 0.04 -0.04 3.23 2.94 2vrqA1 TRP 39 HD1 0.41 -0.06 -0.22 -0.04 7.22 7.31 2vrqA1 TRP 39 HE1 0.32 0.00 -0.15 -0.04 10.20 10.34 2vrqA1 TRP 39 HE3 0.28 0.02 -0.18 -0.04 7.59 7.66 2vrqA1 TRP 39 HZ2 0.15 -0.04 -0.00 -0.04 7.44 7.50 2vrqA1 TRP 39 HZ3 0.11 0.15 0.01 -0.04 7.13 7.36 2vrqA1 TRP 39 HH2 0.08 0.06 0.04 -0.04 7.19 7.33 2vrqA1 VAL 40 H -0.48 0.63 0.39 -0.55 8.24 8.24 2vrqA1 VAL 40 HA -0.12 0.08 0.98 -0.75 4.13 4.33 2vrqA1 VAL 40 HB -0.14 -0.07 0.07 -0.04 2.12 1.93 2vrqA1 VAL 40 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 2vrqA1 VAL 40 HG23 -0.23 0.08 -0.19 -0.04 0.95 0.57 2vrqA1 GLY 41 H -1.39 0.37 0.16 -0.55 8.43 7.01 2vrqA1 GLY 41 HA2 -0.70 0.02 0.36 -0.51 4.01 3.18 2vrqA1 GLY 41 HA3 -0.19 0.18 0.70 -0.51 4.01 4.19 2vrqA1 GLU 42 H -0.12 0.18 0.08 -0.55 8.60 8.20 2vrqA1 GLU 42 HA -0.17 -0.01 0.23 -0.75 4.29 3.58 2vrqA1 GLU 42 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 2vrqA1 GLU 42 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2vrqA1 GLU 42 HG2 -0.02 0.06 -0.08 -0.04 2.34 2.27 2vrqA1 GLU 42 HG3 -0.04 -0.07 0.06 -0.04 2.34 2.25 2vrqA1 ASP 43 H -0.04 0.01 -0.33 -0.55 8.40 7.50 2vrqA1 ASP 43 HA -0.03 0.21 0.54 -0.75 4.63 4.59 2vrqA1 ASP 43 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 2vrqA1 ASP 43 HB3 -0.00 0.02 0.10 -0.04 2.70 2.79 2vrqA1 SER 44 H -0.10 0.33 -0.59 -0.55 8.46 7.55 2vrqA1 SER 44 HA -0.05 0.06 0.44 -0.75 4.49 4.19 2vrqA1 SER 44 HB2 -0.12 0.22 -0.06 -0.04 3.95 3.95 2vrqA1 SER 44 HB3 -0.13 0.13 -0.08 -0.04 3.93 3.81 2vrqA1 PRO 45 HA -0.04 0.12 0.48 -0.51 4.44 4.50 2vrqA1 PRO 45 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 2vrqA1 PRO 45 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2vrqA1 PRO 45 HG2 -0.04 -0.03 0.05 -0.04 2.03 1.98 2vrqA1 PRO 45 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2vrqA1 PRO 45 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 2vrqA1 PRO 45 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 2vrqA1 ILE 46 H -0.06 0.00 -0.40 -0.55 8.25 7.24 2vrqA1 ILE 46 HA -0.05 0.11 0.56 -0.75 4.18 4.05 2vrqA1 ILE 46 HB -0.09 -0.04 -0.03 -0.04 1.89 1.70 2vrqA1 ILE 46 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.29 2vrqA1 ILE 46 HG13 -0.06 -0.09 -0.06 -0.04 1.21 0.96 2vrqA1 ILE 46 HG23 -0.07 0.04 -0.16 -0.04 0.93 0.70 2vrqA1 ILE 46 HD13 -0.07 0.00 -0.14 -0.04 0.88 0.63 2vrqA1 PRO 47 HA -0.05 0.08 0.32 -0.51 4.44 4.29 2vrqA1 PRO 47 HB2 -0.04 -0.12 0.09 -0.04 2.28 2.17 2vrqA1 PRO 47 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 2vrqA1 PRO 47 HG2 -0.03 0.00 0.12 -0.04 2.03 2.08 2vrqA1 PRO 47 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 2vrqA1 PRO 47 HD2 -0.04 0.02 0.23 -0.04 3.68 3.84 2vrqA1 PRO 47 HD3 -0.04 0.28 0.34 -0.04 3.65 4.19 2vrqA1 ASN 48 H -0.06 0.26 0.22 -0.55 8.53 8.41 2vrqA1 ASN 48 HA -0.07 0.04 0.83 -0.75 4.76 4.81 2vrqA1 ASN 48 HB2 -0.15 -0.10 -0.61 -0.04 2.88 1.98 2vrqA1 ASN 48 HB3 -0.13 0.13 -0.60 -0.04 2.79 2.15 2vrqA1 ASN 48 HD21 -0.11 0.14 -0.07 -0.04 7.03 6.95 2vrqA1 ASN 48 HD22 -0.11 0.52 -0.11 -0.04 7.74 8.00 2vrqA1 THR 49 H -0.05 0.84 0.18 -0.55 8.28 8.70 2vrqA1 THR 49 HA -0.02 0.15 0.93 -0.75 4.39 4.69 2vrqA1 THR 49 HB -0.00 0.05 0.15 -0.04 4.32 4.48 2vrqA1 THR 49 HG23 0.01 0.01 -0.07 -0.04 1.22 1.14 2vrqA1 ASN 50 H -0.02 0.24 0.07 -0.55 8.53 8.27 2vrqA1 ASN 50 HA 0.01 0.04 0.32 -0.75 4.76 4.37 2vrqA1 ASN 50 HB2 0.09 0.17 -0.04 -0.04 2.88 3.06 2vrqA1 ASN 50 HB3 0.12 0.00 0.17 -0.04 2.79 3.04 2vrqA1 ASN 50 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 2vrqA1 ASN 50 HD22 0.07 0.04 -0.07 -0.04 7.74 7.75 2vrqA1 GLY 51 H -0.17 0.13 -0.56 -0.55 8.43 7.29 2vrqA1 GLY 51 HA2 -0.59 0.01 -0.39 -0.51 4.01 2.53 2vrqA1 GLY 51 HA3 -1.12 0.15 0.52 -0.51 4.01 3.05 2vrqA1 ILE 52 H -0.11 0.54 -0.40 -0.55 8.25 7.72 2vrqA1 ILE 52 HA -0.07 0.24 0.87 -0.75 4.18 4.46 2vrqA1 ILE 52 HB 0.05 0.14 0.09 -0.04 1.89 2.13 2vrqA1 ILE 52 HG12 0.34 -0.04 -0.18 -0.04 1.49 1.57 2vrqA1 ILE 52 HG13 0.40 -0.09 -0.30 -0.04 1.21 1.18 2vrqA1 ILE 52 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 2vrqA1 ILE 52 HD13 0.24 0.03 -0.07 -0.04 0.88 1.04 2vrqA1 ARG 53 H -0.09 0.56 0.20 -0.55 8.46 8.58 2vrqA1 ARG 53 HA -0.09 0.16 0.34 -0.75 4.34 4.00 2vrqA1 ARG 53 HB2 -0.07 -0.05 -0.01 -0.04 1.90 1.74 2vrqA1 ARG 53 HB3 -0.09 0.02 -0.02 -0.04 1.80 1.67 2vrqA1 ARG 53 HG2 -0.07 0.14 0.06 -0.04 1.67 1.76 2vrqA1 ARG 53 HG3 -0.06 -0.28 -0.02 -0.04 1.67 1.27 2vrqA1 ARG 53 HD2 -0.07 0.09 -0.20 -0.04 3.22 3.00 2vrqA1 ARG 53 HD3 -0.07 0.21 -0.19 -0.04 3.22 3.13 2vrqA1 ASN 54 H -0.05 0.65 0.29 -0.55 8.53 8.88 2vrqA1 ASN 54 HA -0.03 0.09 0.30 -0.75 4.76 4.36 2vrqA1 ASN 54 HB2 -0.03 0.03 0.00 -0.04 2.88 2.84 2vrqA1 ASN 54 HB3 -0.02 0.01 -0.09 -0.04 2.79 2.65 2vrqA1 ASN 54 HD21 -0.02 0.06 -0.20 -0.04 7.03 6.82 2vrqA1 ASN 54 HD22 -0.02 0.00 -0.14 -0.04 7.74 7.53 2vrqA1 ASP 55 H -0.04 0.16 -0.06 -0.55 8.40 7.91 2vrqA1 ASP 55 HA -0.03 0.08 0.44 -0.75 4.63 4.36 2vrqA1 ASP 55 HB2 -0.04 0.03 -0.02 -0.04 2.71 2.64 2vrqA1 ASP 55 HB3 -0.03 0.03 0.09 -0.04 2.70 2.74 2vrqA1 VAL 56 H -0.05 0.12 -0.26 -0.55 8.24 7.50 2vrqA1 VAL 56 HA -0.07 0.05 0.42 -0.75 4.13 3.78 2vrqA1 VAL 56 HB -0.06 0.08 0.07 -0.04 2.12 2.17 2vrqA1 VAL 56 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 2vrqA1 VAL 56 HG23 -0.06 0.06 -0.01 -0.04 0.95 0.90 2vrqA1 LEU 57 H -0.03 0.43 -0.13 -0.55 8.37 8.09 2vrqA1 LEU 57 HA -0.02 0.02 0.32 -0.75 4.35 3.92 2vrqA1 LEU 57 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 2vrqA1 LEU 57 HB3 -0.01 0.04 -0.14 -0.04 1.64 1.49 2vrqA1 LEU 57 HG -0.01 0.03 -0.12 -0.04 1.64 1.49 2vrqA1 LEU 57 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2vrqA1 LEU 57 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 2vrqA1 GLU 58 H -0.02 0.66 -0.14 -0.55 8.60 8.56 2vrqA1 GLU 58 HA 0.01 0.05 0.37 -0.75 4.29 3.97 2vrqA1 GLU 58 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 2vrqA1 GLU 58 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2vrqA1 GLU 58 HG2 -0.01 0.14 0.05 -0.04 2.34 2.48 2vrqA1 GLU 58 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 2vrqA1 ALA 59 H -0.02 0.48 -0.15 -0.55 8.40 8.16 2vrqA1 ALA 59 HA 0.05 0.01 0.46 -0.75 4.34 4.11 2vrqA1 ALA 59 HB3 -0.16 -0.00 0.07 -0.04 1.41 1.29 2vrqA1 LEU 60 H 0.01 0.64 -0.14 -0.55 8.37 8.33 2vrqA1 LEU 60 HA 0.06 0.00 0.42 -0.75 4.35 4.08 2vrqA1 LEU 60 HB2 -0.02 0.11 0.07 -0.04 1.64 1.75 2vrqA1 LEU 60 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.49 2vrqA1 LEU 60 HG -0.04 0.19 0.02 -0.04 1.64 1.76 2vrqA1 LEU 60 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 2vrqA1 LEU 60 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 2vrqA1 LYS 61 H 0.02 0.54 -0.12 -0.55 8.42 8.31 2vrqA1 LYS 61 HA 0.02 0.15 0.57 -0.75 4.32 4.31 2vrqA1 LYS 61 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 2vrqA1 LYS 61 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 2vrqA1 LYS 61 HG2 0.01 0.13 0.08 -0.04 1.46 1.63 2vrqA1 LYS 61 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 2vrqA1 LYS 61 HD2 0.00 0.03 -0.07 -0.04 1.69 1.62 2vrqA1 LYS 61 HD3 0.01 -0.10 -0.15 -0.04 1.68 1.39 2vrqA1 LYS 61 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2vrqA1 LYS 61 HE3 0.01 0.10 0.00 -0.04 2.99 3.06 2vrqA1 GLN 62 H 0.06 0.45 -0.17 -0.55 8.47 8.27 2vrqA1 GLN 62 HA 0.05 0.01 0.43 -0.75 4.36 4.09 2vrqA1 GLN 62 HB2 0.08 0.05 0.14 -0.04 2.15 2.38 2vrqA1 GLN 62 HB3 0.17 0.10 0.11 -0.04 2.02 2.37 2vrqA1 GLN 62 HG2 0.12 -0.08 -0.02 -0.04 2.40 2.38 2vrqA1 GLN 62 HG3 0.09 0.03 -0.08 -0.04 2.39 2.39 2vrqA1 GLN 62 HE21 0.04 -0.05 0.00 -0.04 6.97 6.92 2vrqA1 GLN 62 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 2vrqA1 MET 63 H 0.08 0.36 -0.26 -0.55 8.47 8.11 2vrqA1 MET 63 HA -0.06 0.01 0.42 -0.75 4.52 4.13 2vrqA1 MET 63 HB2 -0.19 -0.04 0.07 -0.04 2.15 1.95 2vrqA1 MET 63 HB3 -0.03 0.08 0.07 -0.04 2.03 2.11 2vrqA1 MET 63 HG2 0.04 0.10 -0.18 -0.04 2.63 2.55 2vrqA1 MET 63 HG3 -0.24 -0.07 -0.15 -0.04 2.56 2.06 2vrqA1 MET 63 HE3 -0.36 0.01 -0.06 -0.04 2.10 1.66 2vrqA1 LYS 64 H 0.03 0.25 -0.66 -0.55 8.42 7.49 2vrqA1 LYS 64 HA 0.03 0.10 0.27 -0.75 4.32 3.97 2vrqA1 LYS 64 HB2 0.01 0.16 0.03 -0.04 1.87 2.03 2vrqA1 LYS 64 HB3 0.03 -0.08 0.16 -0.04 1.79 1.85 2vrqA1 LYS 64 HG2 0.02 -0.00 0.02 -0.04 1.46 1.45 2vrqA1 LYS 64 HG3 0.01 0.14 -0.18 -0.04 1.46 1.40 2vrqA1 LYS 64 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2vrqA1 LYS 64 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.59 2vrqA1 LYS 64 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2vrqA1 LYS 64 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2vrqA1 ILE 65 H 0.03 0.27 -0.06 -0.55 8.25 7.93 2vrqA1 ILE 65 HA 0.18 0.14 0.38 -0.75 4.18 4.13 2vrqA1 ILE 65 HB -0.06 -0.04 0.01 -0.04 1.89 1.77 2vrqA1 ILE 65 HG12 0.09 -0.08 -0.47 -0.04 1.49 0.99 2vrqA1 ILE 65 HG13 0.23 0.09 -0.04 -0.04 1.21 1.45 2vrqA1 ILE 65 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 2vrqA1 ILE 65 HD13 -0.03 -0.04 -0.14 -0.04 0.88 0.62 2vrqA1 PRO 66 HA 0.09 0.22 0.61 -0.51 4.44 4.85 2vrqA1 PRO 66 HB2 0.12 -0.16 -0.21 -0.04 2.28 1.98 2vrqA1 PRO 66 HB3 0.13 0.07 -0.02 -0.04 2.02 2.15 2vrqA1 PRO 66 HG2 0.17 -0.14 -0.14 -0.04 2.03 1.89 2vrqA1 PRO 66 HG3 0.26 0.19 -0.06 -0.04 2.03 2.38 2vrqA1 PRO 66 HD2 0.30 0.18 0.17 -0.04 3.68 4.28 2vrqA1 PRO 66 HD3 0.22 0.39 0.23 -0.04 3.65 4.46 2vrqA1 VAL 67 H 0.15 0.31 0.06 -0.55 8.24 8.22 2vrqA1 VAL 67 HA 0.13 0.23 0.74 -0.75 4.13 4.48 2vrqA1 VAL 67 HB 0.06 0.06 -0.25 -0.04 2.12 1.95 2vrqA1 VAL 67 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 2vrqA1 VAL 67 HG23 0.11 -0.01 -0.23 -0.04 0.95 0.78 2vrqA1 LEU 68 H 0.20 0.64 0.18 -0.55 8.37 8.85 2vrqA1 LEU 68 HA 0.20 0.16 0.84 -0.75 4.35 4.80 2vrqA1 LEU 68 HB2 0.13 0.05 -0.24 -0.04 1.64 1.53 2vrqA1 LEU 68 HB3 0.19 0.02 -0.04 -0.04 1.64 1.77 2vrqA1 LEU 68 HG 0.40 -0.00 -0.38 -0.04 1.64 1.62 2vrqA1 LEU 68 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.73 2vrqA1 LEU 68 HD23 0.14 -0.00 -0.18 -0.04 0.89 0.80 2vrqA1 ARG 69 H 0.20 0.57 0.30 -0.55 8.46 8.97 2vrqA1 ARG 69 HA -0.03 0.34 0.85 -0.75 4.34 4.75 2vrqA1 ARG 69 HB2 -0.13 0.06 0.02 -0.04 1.90 1.81 2vrqA1 ARG 69 HB3 0.04 -0.11 0.17 -0.04 1.80 1.86 2vrqA1 ARG 69 HG2 -0.40 -0.09 -0.28 -0.04 1.67 0.86 2vrqA1 ARG 69 HG3 -1.20 0.03 -0.11 -0.04 1.67 0.35 2vrqA1 ARG 69 HD2 -0.47 0.03 -0.11 -0.04 3.22 2.63 2vrqA1 ARG 69 HD3 -0.95 -0.01 -0.11 -0.04 3.22 2.11 2vrqA1 TRP 70 H -0.12 0.69 0.43 -0.55 7.97 8.42 2vrqA1 TRP 70 HA -0.14 0.11 0.68 -0.75 4.62 4.53 2vrqA1 TRP 70 HB2 -0.41 0.09 -0.28 -0.04 3.23 2.58 2vrqA1 TRP 70 HB3 -1.50 0.05 -0.09 -0.04 3.23 1.65 2vrqA1 TRP 70 HD1 -0.10 0.16 -0.02 -0.04 7.22 7.22 2vrqA1 TRP 70 HE1 0.69 -0.03 -0.11 -0.04 10.20 10.72 2vrqA1 TRP 70 HE3 -0.80 0.02 -0.22 -0.04 7.59 6.55 2vrqA1 TRP 70 HZ2 0.13 0.09 -0.17 -0.04 7.44 7.46 2vrqA1 TRP 70 HZ3 0.29 0.01 -0.11 -0.04 7.13 7.27 2vrqA1 TRP 70 HH2 0.36 -0.10 -0.18 -0.04 7.19 7.22 2vrqA1 PRO 71 HA -1.18 0.21 0.37 -0.51 4.44 3.33 2vrqA1 PRO 71 HB2 -0.88 -0.08 0.08 -0.04 2.28 1.36 2vrqA1 PRO 71 HB3 -2.77 0.08 0.04 -0.04 2.02 -0.67 2vrqA1 PRO 71 HG2 -0.40 -0.08 -0.14 -0.04 2.03 1.37 2vrqA1 PRO 71 HG3 -0.87 0.05 0.03 -0.04 2.03 1.19 2vrqA1 PRO 71 HD2 -0.41 0.23 0.50 -0.04 3.68 3.96 2vrqA1 PRO 71 HD3 -0.93 0.13 0.19 -0.04 3.65 3.00 2vrqA1 GLY 72 H -0.19 0.35 -0.06 -0.55 8.43 7.98 2vrqA1 GLY 72 HA2 0.29 0.02 -0.15 -0.51 4.01 3.66 2vrqA1 GLY 72 HA3 0.11 -0.06 0.66 -0.51 4.01 4.21 2vrqA1 GLY 73 H 0.47 0.12 -0.03 -0.55 8.43 8.44 2vrqA1 GLY 73 HA2 -0.03 0.18 0.09 -0.51 4.01 3.74 2vrqA1 GLY 73 HA3 0.15 0.07 0.27 -0.51 4.01 4.00 2vrqA1 CYS 74 H 0.25 0.20 0.04 -0.55 8.50 8.44 2vrqA1 CYS 74 HA -0.10 0.09 -0.06 -0.75 4.58 3.76 2vrqA1 CYS 74 HB2 0.12 0.01 0.06 -0.04 2.97 3.11 2vrqA1 CYS 74 HB3 -0.86 0.09 -0.04 -0.04 2.97 2.12 2vrqA1 PHE 75 H 0.41 0.06 -0.20 -0.55 8.34 8.06 2vrqA1 PHE 75 HA 0.12 0.06 0.37 -0.75 4.62 4.42 2vrqA1 PHE 75 HB2 0.23 0.05 0.10 -0.04 3.15 3.48 2vrqA1 PHE 75 HB3 -0.02 0.07 0.05 -0.04 3.06 3.11 2vrqA1 PHE 75 HD2 -0.17 -0.01 -0.13 -0.04 7.28 6.93 2vrqA1 PHE 75 HE2 -0.74 0.00 -0.05 -0.04 7.38 6.55 2vrqA1 PHE 75 HZ -0.20 0.04 -0.05 -0.04 7.32 7.07 2vrqA1 ALA 76 H 0.05 0.39 -0.43 -0.55 8.40 7.87 2vrqA1 ALA 76 HA -0.16 0.05 0.22 -0.75 4.34 3.70 2vrqA1 ALA 76 HB3 -0.11 0.04 -0.13 -0.04 1.41 1.17 2vrqA1 ASP 77 H -0.08 0.37 -0.39 -0.55 8.40 7.75 2vrqA1 ASP 77 HA -0.08 0.11 0.93 -0.75 4.63 4.84 2vrqA1 ASP 77 HB2 -0.09 0.13 0.05 -0.04 2.71 2.76 2vrqA1 ASP 77 HB3 -0.06 -0.04 0.26 -0.04 2.70 2.82 2vrqA1 GLU 78 H -0.22 0.39 -0.37 -0.55 8.60 7.85 2vrqA1 GLU 78 HA -0.16 0.18 0.77 -0.75 4.29 4.33 2vrqA1 GLU 78 HB2 -0.27 0.04 0.06 -0.04 2.09 1.88 2vrqA1 GLU 78 HB3 -0.14 -0.03 0.11 -0.04 1.99 1.90 2vrqA1 GLU 78 HG2 0.02 0.09 -0.03 -0.04 2.34 2.37 2vrqA1 GLU 78 HG3 0.06 0.09 -0.15 -0.04 2.34 2.30 2vrqA1 TYR 79 H -0.31 0.12 -0.09 -0.55 8.29 7.45 2vrqA1 TYR 79 HA -0.60 0.03 0.38 -0.75 4.56 3.61 2vrqA1 TYR 79 HB2 -0.85 0.08 0.02 -0.04 3.06 2.27 2vrqA1 TYR 79 HB3 -0.37 0.07 0.09 -0.04 2.98 2.72 2vrqA1 TYR 79 HD2 -0.32 0.03 -0.06 -0.04 7.15 6.76 2vrqA1 TYR 79 HE2 -0.06 0.03 -0.07 -0.04 6.85 6.71 2vrqA1 HIS 80 H -0.51 0.23 0.10 -0.55 8.41 7.68 2vrqA1 HIS 80 HA -0.37 0.13 0.87 -0.75 4.63 4.51 2vrqA1 HIS 80 HB2 -0.30 0.02 0.20 -0.04 3.26 3.14 2vrqA1 HIS 80 HB3 -0.34 -0.05 0.10 -0.04 3.20 2.87 2vrqA1 HIS 80 HD2 -0.13 -0.01 -0.00 -0.04 6.97 6.79 2vrqA1 HIS 80 HE1 -0.02 0.33 -0.13 -0.04 7.75 7.89 2vrqA1 TRP 81 H -0.52 0.25 0.03 -0.55 7.97 7.18 2vrqA1 TRP 81 HA -1.46 0.06 0.20 -0.75 4.62 2.67 2vrqA1 TRP 81 HB2 -1.77 0.03 0.05 -0.04 3.23 1.50 2vrqA1 TRP 81 HB3 -2.57 0.05 0.08 -0.04 3.23 0.74 2vrqA1 TRP 81 HD1 -0.42 -0.02 0.04 -0.04 7.22 6.77 2vrqA1 TRP 81 HE1 0.05 0.28 0.10 -0.04 10.20 10.59 2vrqA1 TRP 81 HE3 -0.65 -0.06 -0.24 -0.04 7.59 6.60 2vrqA1 TRP 81 HZ2 0.18 -0.05 -0.23 -0.04 7.44 7.30 2vrqA1 TRP 81 HZ3 -1.46 0.04 -0.09 -0.04 7.13 5.57 2vrqA1 TRP 81 HH2 0.10 0.03 -0.09 -0.04 7.19 7.19 2vrqA1 LYS 82 H -1.23 0.05 -0.40 -0.55 8.42 6.28 2vrqA1 LYS 82 HA -1.01 0.09 0.39 -0.75 4.32 3.04 2vrqA1 LYS 82 HB2 -0.54 -0.00 0.00 -0.04 1.87 1.28 2vrqA1 LYS 82 HB3 -0.22 0.08 0.04 -0.04 1.79 1.64 2vrqA1 LYS 82 HG2 -1.71 0.05 -0.03 -0.04 1.46 -0.27 2vrqA1 LYS 82 HG3 -1.93 -0.09 -0.01 -0.04 1.46 -0.61 2vrqA1 LYS 82 HD2 -0.33 -0.01 -0.01 -0.04 1.69 1.30 2vrqA1 LYS 82 HD3 -0.13 0.05 -0.02 -0.04 1.68 1.53 2vrqA1 LYS 82 HE2 0.13 0.03 -0.05 -0.04 2.99 3.06 2vrqA1 LYS 82 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.80 2vrqA1 ASP 83 H -0.41 0.52 -0.16 -0.55 8.40 7.80 2vrqA1 ASP 83 HA -0.09 0.06 0.50 -0.75 4.63 4.35 2vrqA1 ASP 83 HB2 -0.16 0.02 0.08 -0.04 2.71 2.61 2vrqA1 ASP 83 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 2vrqA1 GLY 84 H -0.14 0.34 -0.40 -0.55 8.43 7.68 2vrqA1 GLY 84 HA2 0.13 0.34 0.65 -0.51 4.01 4.62 2vrqA1 GLY 84 HA3 0.24 -0.17 0.31 -0.51 4.01 3.87 2vrqA1 VAL 85 H -0.08 0.37 -0.23 -0.55 8.24 7.75 2vrqA1 VAL 85 HA 0.01 0.13 0.87 -0.75 4.13 4.38 2vrqA1 VAL 85 HB -0.16 -0.02 0.11 -0.04 2.12 2.01 2vrqA1 VAL 85 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.85 2vrqA1 VAL 85 HG23 -0.83 0.02 -0.06 -0.04 0.95 0.03 2vrqA1 GLY 86 H -0.11 0.07 0.10 -0.55 8.43 7.94 2vrqA1 GLY 86 HA2 0.08 0.02 0.31 -0.51 4.01 3.91 2vrqA1 GLY 86 HA3 0.12 0.22 0.76 -0.51 4.01 4.59 2vrqA1 PRO 87 HA 0.01 0.01 0.44 -0.51 4.44 4.39 2vrqA1 PRO 87 HB2 0.04 -0.04 0.04 -0.04 2.28 2.28 2vrqA1 PRO 87 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2vrqA1 PRO 87 HG2 0.06 0.05 0.07 -0.04 2.03 2.17 2vrqA1 PRO 87 HG3 0.06 0.08 0.09 -0.04 2.03 2.22 2vrqA1 PRO 87 HD2 0.11 0.16 0.15 -0.04 3.68 4.06 2vrqA1 PRO 87 HD3 0.12 0.13 0.17 -0.04 3.65 4.03 2vrqA1 ARG 88 H -0.02 0.11 0.21 -0.55 8.46 8.21 2vrqA1 ARG 88 HA -0.08 0.23 0.20 -0.75 4.34 3.94 2vrqA1 ARG 88 HB2 -0.05 0.06 0.17 -0.04 1.90 2.04 2vrqA1 ARG 88 HB3 -0.08 -0.09 0.15 -0.04 1.80 1.73 2vrqA1 ARG 88 HG2 -0.92 -0.02 -0.13 -0.04 1.67 0.56 2vrqA1 ARG 88 HG3 -0.29 0.10 0.12 -0.04 1.67 1.56 2vrqA1 ARG 88 HD2 0.11 -0.07 0.01 -0.04 3.22 3.23 2vrqA1 ARG 88 HD3 0.20 -0.08 0.01 -0.04 3.22 3.31 2vrqA1 GLU 89 H -0.03 0.02 -0.19 -0.55 8.60 7.86 2vrqA1 GLU 89 HA 0.01 0.10 0.34 -0.75 4.29 4.00 2vrqA1 GLU 89 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2vrqA1 GLU 89 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 2vrqA1 GLU 89 HG2 0.03 0.10 -0.36 -0.04 2.34 2.07 2vrqA1 GLU 89 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 2vrqA1 LYS 90 H 0.02 0.46 -0.61 -0.55 8.42 7.75 2vrqA1 LYS 90 HA 0.05 0.15 0.80 -0.75 4.32 4.56 2vrqA1 LYS 90 HB2 0.05 0.11 -0.03 -0.04 1.87 1.96 2vrqA1 LYS 90 HB3 0.04 -0.04 0.10 -0.04 1.79 1.85 2vrqA1 LYS 90 HG2 0.03 -0.15 -0.25 -0.04 1.46 1.06 2vrqA1 LYS 90 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.39 2vrqA1 LYS 90 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2vrqA1 LYS 90 HD3 0.04 0.11 -0.11 -0.04 1.68 1.67 2vrqA1 LYS 90 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.85 2vrqA1 LYS 90 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2vrqA1 ARG 91 H 0.06 0.29 -0.20 -0.55 8.46 8.06 2vrqA1 ARG 91 HA 0.06 0.03 0.50 -0.75 4.34 4.17 2vrqA1 ARG 91 HB2 0.15 0.06 -0.00 -0.04 1.90 2.06 2vrqA1 ARG 91 HB3 0.09 0.18 0.12 -0.04 1.80 2.15 2vrqA1 ARG 91 HG2 0.05 0.02 -0.27 -0.04 1.67 1.43 2vrqA1 ARG 91 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.60 2vrqA1 ARG 91 HD2 0.08 0.12 -0.11 -0.04 3.22 3.26 2vrqA1 ARG 91 HD3 0.07 -0.07 -0.15 -0.04 3.22 3.03 2vrqA1 LYS 92 H 0.05 0.12 0.21 -0.55 8.42 8.24 2vrqA1 LYS 92 HA 0.04 0.00 0.41 -0.75 4.32 4.01 2vrqA1 LYS 92 HB2 0.02 -0.02 0.15 -0.04 1.87 1.98 2vrqA1 LYS 92 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 2vrqA1 LYS 92 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 2vrqA1 LYS 92 HG3 0.01 0.05 0.13 -0.04 1.46 1.62 2vrqA1 LYS 92 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.63 2vrqA1 LYS 92 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 2vrqA1 LYS 92 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.84 2vrqA1 LYS 92 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2vrqA1 ARG 93 H 0.04 0.01 0.14 -0.55 8.46 8.10 2vrqA1 ARG 93 HA 0.06 0.32 0.81 -0.75 4.34 4.77 2vrqA1 ARG 93 HB2 0.03 -0.05 0.04 -0.04 1.90 1.88 2vrqA1 ARG 93 HB3 0.03 -0.08 0.20 -0.04 1.80 1.91 2vrqA1 ARG 93 HG2 0.03 -0.00 0.08 -0.04 1.67 1.74 2vrqA1 ARG 93 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 2vrqA1 ARG 93 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2vrqA1 ARG 93 HD3 0.04 0.16 -0.10 -0.04 3.22 3.28 2vrqA1 MET 94 H 0.06 0.29 0.30 -0.55 8.47 8.56 2vrqA1 MET 94 HA 0.06 0.09 0.46 -0.75 4.52 4.37 2vrqA1 MET 94 HB2 0.12 0.24 -0.47 -0.04 2.15 2.00 2vrqA1 MET 94 HB3 0.17 -0.17 -0.13 -0.04 2.03 1.87 2vrqA1 MET 94 HG2 0.08 -0.20 0.12 -0.04 2.63 2.58 2vrqA1 MET 94 HG3 0.07 0.08 0.06 -0.04 2.56 2.73 2vrqA1 MET 94 HE3 0.13 -0.03 -0.27 -0.04 2.10 1.90 2vrqA1 VAL 95 H 0.06 0.22 0.11 -0.55 8.24 8.07 2vrqA1 VAL 95 HA 0.07 0.36 0.94 -0.75 4.13 4.74 2vrqA1 VAL 95 HB 0.02 -0.04 0.18 -0.04 2.12 2.25 2vrqA1 VAL 95 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 2vrqA1 VAL 95 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 2vrqA1 ASN 96 H 0.13 0.74 -0.01 -0.55 8.53 8.85 2vrqA1 ASN 96 HA 0.29 0.05 0.53 -0.75 4.76 4.87 2vrqA1 ASN 96 HB2 0.20 0.04 -0.04 -0.04 2.88 3.04 2vrqA1 ASN 96 HB3 0.20 -0.09 0.11 -0.04 2.79 2.97 2vrqA1 ASN 96 HD21 0.04 0.49 -0.01 -0.04 7.03 7.51 2vrqA1 ASN 96 HD22 0.12 -0.05 -0.09 -0.04 7.74 7.68 2vrqA1 THR 97 H 0.05 0.46 0.21 -0.55 8.28 8.45 2vrqA1 THR 97 HA -0.04 0.07 0.08 -0.75 4.39 3.74 2vrqA1 THR 97 HB -0.29 -0.06 0.10 -0.04 4.32 4.03 2vrqA1 THR 97 HG23 -0.23 0.01 -0.08 -0.04 1.22 0.88 2vrqA1 HIS 98 H -0.08 0.06 -0.14 -0.55 8.41 7.71 2vrqA1 HIS 98 HA -0.38 0.15 0.38 -0.75 4.63 4.03 2vrqA1 HIS 98 HB2 -0.84 -0.05 0.02 -0.04 3.26 2.35 2vrqA1 HIS 98 HB3 -1.58 0.02 0.02 -0.04 3.20 1.61 2vrqA1 HIS 98 HD2 -0.28 0.03 0.01 -0.04 6.97 6.68 2vrqA1 HIS 98 HE1 -0.08 0.14 -0.05 -0.04 7.75 7.72 2vrqA1 TRP 99 H 0.10 0.21 -0.38 -0.55 7.97 7.35 2vrqA1 TRP 99 HA 0.17 0.28 0.98 -0.75 4.62 5.29 2vrqA1 TRP 99 HB2 0.04 -0.03 0.24 -0.04 3.23 3.44 2vrqA1 TRP 99 HB3 0.03 0.12 0.17 -0.04 3.23 3.52 2vrqA1 TRP 99 HD1 0.13 0.09 0.03 -0.04 7.22 7.43 2vrqA1 TRP 99 HE1 0.07 -0.23 -0.04 -0.04 10.20 9.96 2vrqA1 TRP 99 HE3 0.14 0.29 0.11 -0.04 7.59 8.09 2vrqA1 TRP 99 HZ2 0.06 -0.16 -0.02 -0.04 7.44 7.27 2vrqA1 TRP 99 HZ3 0.24 0.05 -0.02 -0.04 7.13 7.36 2vrqA1 TRP 99 HH2 0.32 -0.00 -0.04 -0.04 7.19 7.43 2vrqA1 GLY 100 H 0.22 0.29 -0.00 -0.55 8.43 8.39 2vrqA1 GLY 100 HA2 0.20 -0.01 0.33 -0.51 4.01 4.02 2vrqA1 GLY 100 HA3 0.45 0.12 0.68 -0.51 4.01 4.76 2vrqA1 GLY 101 H 0.14 0.21 -0.37 -0.55 8.43 7.86 2vrqA1 GLY 101 HA2 0.06 0.04 0.01 -0.51 4.01 3.61 2vrqA1 GLY 101 HA3 0.05 0.05 0.42 -0.51 4.01 4.02 2vrqA1 VAL 102 H 0.17 0.07 -0.33 -0.55 8.24 7.60 2vrqA1 VAL 102 HA 0.09 0.17 0.39 -0.75 4.13 4.02 2vrqA1 VAL 102 HB 0.12 0.00 0.09 -0.04 2.12 2.29 2vrqA1 VAL 102 HG13 0.26 0.00 -0.04 -0.04 0.97 1.15 2vrqA1 VAL 102 HG23 0.16 0.00 -0.07 -0.04 0.95 1.00 2vrqA1 ILE 103 H 0.05 0.14 0.14 -0.55 8.25 8.03 2vrqA1 ILE 103 HA 0.06 0.37 1.17 -0.75 4.18 5.03 2vrqA1 ILE 103 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 2vrqA1 ILE 103 HG12 0.02 -0.01 0.03 -0.04 1.49 1.50 2vrqA1 ILE 103 HG13 0.04 0.12 0.01 -0.04 1.21 1.33 2vrqA1 ILE 103 HG23 0.03 0.06 0.03 -0.04 0.93 1.01 2vrqA1 ILE 103 HD13 0.03 -0.04 0.01 -0.04 0.88 0.84 2vrqA1 GLU 104 H 0.10 0.26 0.09 -0.55 8.60 8.50 2vrqA1 GLU 104 HA 0.01 0.06 0.68 -0.75 4.29 4.29 2vrqA1 GLU 104 HB2 0.23 0.01 -0.02 -0.04 2.09 2.26 2vrqA1 GLU 104 HB3 0.21 -0.02 -0.00 -0.04 1.99 2.14 2vrqA1 GLU 104 HG2 0.40 0.05 -0.10 -0.04 2.34 2.65 2vrqA1 GLU 104 HG3 0.24 0.06 -0.30 -0.04 2.34 2.30 2vrqA1 ASN 105 H -0.22 0.09 0.12 -0.55 8.53 7.98 2vrqA1 ASN 105 HA 0.00 0.29 0.84 -0.75 4.76 5.14 2vrqA1 ASN 105 HB2 -0.22 0.13 0.09 -0.04 2.88 2.83 2vrqA1 ASN 105 HB3 -0.22 0.01 -0.01 -0.04 2.79 2.53 2vrqA1 ASN 105 HD21 -0.46 -0.02 -0.04 -0.04 7.03 6.47 2vrqA1 ASN 105 HD22 -0.47 0.06 -0.02 -0.04 7.74 7.27 2vrqA1 ASN 106 H 0.21 -0.09 -0.21 -0.55 8.53 7.88 2vrqA1 ASN 106 HA 0.36 -0.05 0.17 -0.75 4.76 4.49 2vrqA1 ASN 106 HB2 0.17 0.40 -0.38 -0.04 2.88 3.03 2vrqA1 ASN 106 HB3 0.19 0.03 0.04 -0.04 2.79 3.01 2vrqA1 ASN 106 HD21 0.16 -0.16 -0.26 -0.04 7.03 6.72 2vrqA1 ASN 106 HD22 0.12 0.65 -0.29 -0.04 7.74 8.18 2vrqA1 HIS 107 H 0.29 -0.09 -0.54 -0.55 8.41 7.52 2vrqA1 HIS 107 HA 0.02 0.22 0.43 -0.75 4.63 4.55 2vrqA1 HIS 107 HB2 0.17 -0.12 -0.03 -0.04 3.26 3.24 2vrqA1 HIS 107 HB3 0.08 -0.04 -0.06 -0.04 3.20 3.14 2vrqA1 HIS 107 HD2 0.08 0.37 -0.15 -0.04 6.97 7.22 2vrqA1 HIS 107 HE1 0.13 -0.04 -0.06 -0.04 7.75 7.73 2vrqA1 PHE 108 H 0.35 -0.03 -0.24 -0.55 8.34 7.86 2vrqA1 PHE 108 HA -0.59 0.15 0.80 -0.75 4.62 4.23 2vrqA1 PHE 108 HB2 -0.66 -0.04 -0.03 -0.04 3.15 2.38 2vrqA1 PHE 108 HB3 -0.20 -0.07 0.06 -0.04 3.06 2.81 2vrqA1 PHE 108 HD2 -0.09 -0.03 -0.16 -0.04 7.28 6.96 2vrqA1 PHE 108 HE2 -0.36 0.04 -0.17 -0.04 7.38 6.85 2vrqA1 PHE 108 HZ -0.14 0.07 -0.16 -0.04 7.32 7.05 2vrqA1 GLY 109 H -0.36 0.11 0.05 -0.55 8.43 7.68 2vrqA1 GLY 109 HA2 0.50 0.13 0.77 -0.51 4.01 4.89 2vrqA1 GLY 109 HA3 0.19 0.45 0.39 -0.51 4.01 4.54 2vrqA1 THR 110 H 0.39 0.28 0.09 -0.55 8.28 8.49 2vrqA1 THR 110 HA 0.12 0.03 0.24 -0.75 4.39 4.03 2vrqA1 THR 110 HB 0.38 0.03 0.08 -0.04 4.32 4.78 2vrqA1 THR 110 HG23 0.12 0.03 -0.14 -0.04 1.22 1.18 2vrqA1 HIS 111 H 0.29 0.18 -0.08 -0.55 8.41 8.26 2vrqA1 HIS 111 HA -0.02 0.13 0.45 -0.75 4.63 4.43 2vrqA1 HIS 111 HB2 0.06 -0.01 0.10 -0.04 3.26 3.38 2vrqA1 HIS 111 HB3 0.16 0.07 0.02 -0.04 3.20 3.40 2vrqA1 HIS 111 HD2 0.27 -0.11 0.06 -0.04 6.97 7.14 2vrqA1 HIS 111 HE1 0.12 0.13 -0.11 -0.04 7.75 7.84 2vrqA1 GLU 112 H -0.24 0.10 -0.20 -0.55 8.60 7.71 2vrqA1 GLU 112 HA -0.16 0.12 0.47 -0.75 4.29 3.97 2vrqA1 GLU 112 HB2 -1.05 -0.11 0.18 -0.04 2.09 1.08 2vrqA1 GLU 112 HB3 -0.75 -0.01 0.06 -0.04 1.99 1.25 2vrqA1 GLU 112 HG2 -0.92 0.09 0.14 -0.04 2.34 1.61 2vrqA1 GLU 112 HG3 -0.15 0.04 0.05 -0.04 2.34 2.24 2vrqA1 PHE 113 H -0.69 0.51 -0.19 -0.55 8.34 7.41 2vrqA1 PHE 113 HA -0.55 0.03 0.40 -0.75 4.62 3.75 2vrqA1 PHE 113 HB2 -1.89 -0.05 -0.09 -0.04 3.15 1.07 2vrqA1 PHE 113 HB3 -1.24 0.07 -0.00 -0.04 3.06 1.85 2vrqA1 PHE 113 HD2 -0.45 -0.00 -0.14 -0.04 7.28 6.65 2vrqA1 PHE 113 HE2 -0.03 -0.02 -0.18 -0.04 7.38 7.11 2vrqA1 PHE 113 HZ 0.07 0.27 0.00 -0.04 7.32 7.62 2vrqA1 MET 114 H -0.52 0.56 -0.05 -0.55 8.47 7.91 2vrqA1 MET 114 HA -0.66 0.04 0.43 -0.75 4.52 3.58 2vrqA1 MET 114 HB2 -0.92 0.09 0.17 -0.04 2.15 1.45 2vrqA1 MET 114 HB3 -0.75 0.02 -0.05 -0.04 2.03 1.21 2vrqA1 MET 114 HG2 -2.15 -0.00 -0.01 -0.04 2.63 0.43 2vrqA1 MET 114 HG3 -2.55 0.03 0.01 -0.04 2.56 0.01 2vrqA1 MET 114 HE3 -0.23 0.01 -0.04 -0.04 2.10 1.79 2vrqA1 MET 115 H -0.21 0.41 -0.32 -0.55 8.47 7.80 2vrqA1 MET 115 HA 0.01 0.04 0.44 -0.75 4.52 4.26 2vrqA1 MET 115 HB2 0.07 0.07 0.12 -0.04 2.15 2.37 2vrqA1 MET 115 HB3 -0.00 0.08 0.15 -0.04 2.03 2.21 2vrqA1 MET 115 HG2 0.06 -0.02 -0.20 -0.04 2.63 2.42 2vrqA1 MET 115 HG3 0.08 -0.02 0.01 -0.04 2.56 2.59 2vrqA1 MET 115 HE3 0.27 0.02 0.00 -0.04 2.10 2.35 2vrqA1 LEU 116 H -0.16 0.54 -0.14 -0.55 8.37 8.06 2vrqA1 LEU 116 HA -0.00 -0.00 0.42 -0.75 4.35 4.02 2vrqA1 LEU 116 HB2 0.18 -0.02 0.07 -0.04 1.64 1.83 2vrqA1 LEU 116 HB3 -0.13 0.10 0.15 -0.04 1.64 1.72 2vrqA1 LEU 116 HG -0.07 0.04 -0.37 -0.04 1.64 1.20 2vrqA1 LEU 116 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 2vrqA1 LEU 116 HD23 0.09 -0.03 -0.12 -0.04 0.89 0.80 2vrqA1 CYS 117 H -0.46 0.56 -0.19 -0.55 8.50 7.85 2vrqA1 CYS 117 HA -0.18 -0.03 0.25 -0.75 4.58 3.86 2vrqA1 CYS 117 HB2 -0.40 0.07 0.08 -0.04 2.97 2.68 2vrqA1 CYS 117 HB3 -0.20 0.29 -0.14 -0.04 2.97 2.88 2vrqA1 GLU 118 H -0.13 0.45 -0.25 -0.55 8.60 8.13 2vrqA1 GLU 118 HA -0.02 0.06 0.47 -0.75 4.29 4.05 2vrqA1 GLU 118 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 2vrqA1 GLU 118 HB3 0.03 -0.06 0.03 -0.04 1.99 1.94 2vrqA1 GLU 118 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 2vrqA1 GLU 118 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 2vrqA1 LEU 119 H -0.03 0.62 -0.11 -0.55 8.37 8.30 2vrqA1 LEU 119 HA 0.01 -0.01 0.39 -0.75 4.35 3.98 2vrqA1 LEU 119 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 2vrqA1 LEU 119 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.51 2vrqA1 LEU 119 HG 0.02 0.05 0.01 -0.04 1.64 1.69 2vrqA1 LEU 119 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 2vrqA1 LEU 119 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2vrqA1 LEU 120 H -0.04 0.41 -0.33 -0.55 8.37 7.87 2vrqA1 LEU 120 HA -0.01 0.03 0.41 -0.75 4.35 4.03 2vrqA1 LEU 120 HB2 -0.04 0.02 0.02 -0.04 1.64 1.60 2vrqA1 LEU 120 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.49 2vrqA1 LEU 120 HG -0.03 0.12 -0.05 -0.04 1.64 1.64 2vrqA1 LEU 120 HD13 -0.04 -0.05 -0.20 -0.04 0.93 0.60 2vrqA1 LEU 120 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2vrqA1 GLY 121 H -0.01 0.25 -0.37 -0.55 8.43 7.74 2vrqA1 GLY 121 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2vrqA1 GLY 121 HA3 0.01 0.04 0.60 -0.51 4.01 4.16 2vrqA1 CYS 122 H -0.02 0.27 -0.07 -0.55 8.50 8.14 2vrqA1 CYS 122 HA 0.04 0.32 0.87 -0.75 4.58 5.06 2vrqA1 CYS 122 HB2 0.07 -0.14 -0.72 -0.04 2.97 2.14 2vrqA1 CYS 122 HB3 0.03 0.23 -0.40 -0.04 2.97 2.79 2vrqA1 GLU 123 H 0.09 0.69 0.25 -0.55 8.60 9.08 2vrqA1 GLU 123 HA 0.06 0.15 0.71 -0.75 4.29 4.46 2vrqA1 GLU 123 HB2 0.20 -0.03 0.19 -0.04 2.09 2.40 2vrqA1 GLU 123 HB3 0.26 -0.02 0.07 -0.04 1.99 2.26 2vrqA1 GLU 123 HG2 0.11 0.08 0.03 -0.04 2.34 2.51 2vrqA1 GLU 123 HG3 0.21 -0.04 0.06 -0.04 2.34 2.52 2vrqA1 PRO 124 HA 0.21 0.15 0.71 -0.51 4.44 5.00 2vrqA1 PRO 124 HB2 0.20 -0.04 -0.05 -0.04 2.28 2.36 2vrqA1 PRO 124 HB3 -0.18 0.03 0.04 -0.04 2.02 1.87 2vrqA1 PRO 124 HG2 0.08 -0.12 0.20 -0.04 2.03 2.15 2vrqA1 PRO 124 HG3 -0.05 0.13 0.13 -0.04 2.03 2.20 2vrqA1 PRO 124 HD2 0.05 0.05 0.29 -0.04 3.68 4.04 2vrqA1 PRO 124 HD3 -0.05 0.27 0.18 -0.04 3.65 4.00 2vrqA1 TYR 125 H 0.47 0.52 0.21 -0.55 8.29 8.93 2vrqA1 TYR 125 HA 0.17 0.26 0.71 -0.75 4.56 4.95 2vrqA1 TYR 125 HB2 0.14 0.05 -0.15 -0.04 3.06 3.05 2vrqA1 TYR 125 HB3 0.11 0.01 -0.15 -0.04 2.98 2.92 2vrqA1 TYR 125 HD2 -0.02 0.13 -0.29 -0.04 7.15 6.94 2vrqA1 TYR 125 HE2 -0.05 -0.04 -0.27 -0.04 6.85 6.45 2vrqA1 ILE 126 H 0.03 0.52 0.18 -0.55 8.25 8.43 2vrqA1 ILE 126 HA -0.27 0.39 1.09 -0.75 4.18 4.63 2vrqA1 ILE 126 HB -1.06 0.04 0.08 -0.04 1.89 0.91 2vrqA1 ILE 126 HG12 0.07 0.03 -0.09 -0.04 1.49 1.46 2vrqA1 ILE 126 HG13 0.08 -0.04 -0.21 -0.04 1.21 1.00 2vrqA1 ILE 126 HG23 -1.49 -0.03 -0.21 -0.04 0.93 -0.84 2vrqA1 ILE 126 HD13 -0.20 -0.00 -0.09 -0.04 0.88 0.54 2vrqA1 SER 127 H -0.43 0.50 0.33 -0.55 8.46 8.31 2vrqA1 SER 127 HA -0.36 0.11 0.96 -0.75 4.49 4.45 2vrqA1 SER 127 HB2 -0.38 0.03 -0.08 -0.04 3.95 3.47 2vrqA1 SER 127 HB3 -0.26 -0.13 0.05 -0.04 3.93 3.55 2vrqA1 GLY 128 H -0.23 0.75 0.32 -0.55 8.43 8.72 2vrqA1 GLY 128 HA2 0.41 0.09 0.59 -0.51 4.01 4.59 2vrqA1 GLY 128 HA3 0.36 0.05 0.30 -0.51 4.01 4.21 2vrqA1 ASN 129 H 0.33 0.12 0.14 -0.55 8.53 8.57 2vrqA1 ASN 129 HA 0.01 0.05 0.63 -0.75 4.76 4.69 2vrqA1 ASN 129 HB2 -0.00 0.26 0.18 -0.04 2.88 3.28 2vrqA1 ASN 129 HB3 0.11 -0.10 0.20 -0.04 2.79 2.96 2vrqA1 ASN 129 HD21 -0.22 0.05 -0.57 -0.04 7.03 6.24 2vrqA1 ASN 129 HD22 -0.46 0.45 -0.38 -0.04 7.74 7.32 2vrqA1 VAL 130 H -0.06 0.07 0.21 -0.55 8.24 7.91 2vrqA1 VAL 130 HA -0.51 0.21 0.76 -0.75 4.13 3.83 2vrqA1 VAL 130 HB -0.08 -0.11 0.12 -0.04 2.12 2.00 2vrqA1 VAL 130 HG13 -0.17 0.03 -0.18 -0.04 0.97 0.60 2vrqA1 VAL 130 HG23 -0.57 0.04 -0.33 -0.04 0.95 0.05 2vrqA1 GLY 131 H -0.04 -0.06 0.19 -0.55 8.43 7.97 2vrqA1 GLY 131 HA2 0.04 0.11 0.29 -0.51 4.01 3.95 2vrqA1 GLY 131 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 2vrqA1 SER 132 H 0.01 0.03 -0.13 -0.55 8.46 7.82 2vrqA1 SER 132 HA 0.09 0.24 0.88 -0.75 4.49 4.95 2vrqA1 SER 132 HB2 0.10 -0.05 0.15 -0.04 3.95 4.11 2vrqA1 SER 132 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.90 2vrqA1 GLY 133 H 0.12 0.09 -0.50 -0.55 8.43 7.59 2vrqA1 GLY 133 HA2 0.27 0.11 0.74 -0.51 4.01 4.62 2vrqA1 GLY 133 HA3 0.23 0.08 0.28 -0.51 4.01 4.09 2vrqA1 THR 134 H 0.24 0.03 0.20 -0.55 8.28 8.20 2vrqA1 THR 134 HA 0.17 0.37 1.01 -0.75 4.39 5.18 2vrqA1 THR 134 HB -0.01 -0.04 0.16 -0.04 4.32 4.38 2vrqA1 THR 134 HG23 0.05 0.05 -0.11 -0.04 1.22 1.17 2vrqA1 VAL 135 H -0.30 0.23 0.16 -0.55 8.24 7.78 2vrqA1 VAL 135 HA -0.67 0.14 0.42 -0.75 4.13 3.25 2vrqA1 VAL 135 HB -0.38 -0.05 0.13 -0.04 2.12 1.78 2vrqA1 VAL 135 HG13 -0.38 0.04 -0.10 -0.04 0.97 0.49 2vrqA1 VAL 135 HG23 -0.89 0.02 0.02 -0.04 0.95 0.07 2vrqA1 GLN 136 H -0.11 0.10 -0.07 -0.55 8.47 7.85 2vrqA1 GLN 136 HA -0.03 0.15 0.39 -0.75 4.36 4.11 2vrqA1 GLN 136 HB2 -0.07 0.06 0.09 -0.04 2.15 2.19 2vrqA1 GLN 136 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2vrqA1 GLN 136 HG2 0.08 -0.02 -0.26 -0.04 2.40 2.17 2vrqA1 GLN 136 HG3 0.04 0.02 0.04 -0.04 2.39 2.44 2vrqA1 GLN 136 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2vrqA1 GLN 136 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.66 2vrqA1 GLU 137 H 0.12 0.06 -0.33 -0.55 8.60 7.91 2vrqA1 GLU 137 HA 0.33 0.06 0.33 -0.75 4.29 4.25 2vrqA1 GLU 137 HB2 0.14 0.02 0.12 -0.04 2.09 2.33 2vrqA1 GLU 137 HB3 0.25 -0.01 0.22 -0.04 1.99 2.41 2vrqA1 GLU 137 HG2 0.51 0.04 -0.20 -0.04 2.34 2.65 2vrqA1 GLU 137 HG3 0.21 -0.04 0.05 -0.04 2.34 2.53 2vrqA1 MET 138 H 0.33 0.47 -0.10 -0.55 8.47 8.62 2vrqA1 MET 138 HA 0.57 -0.01 0.48 -0.75 4.52 4.80 2vrqA1 MET 138 HB2 0.56 0.06 0.06 -0.04 2.15 2.79 2vrqA1 MET 138 HB3 0.43 0.13 0.01 -0.04 2.03 2.55 2vrqA1 MET 138 HG2 0.46 0.03 -0.11 -0.04 2.63 2.97 2vrqA1 MET 138 HG3 0.76 -0.13 0.02 -0.04 2.56 3.17 2vrqA1 MET 138 HE3 0.17 -0.01 -0.40 -0.04 2.10 1.82 2vrqA1 SER 139 H 0.17 0.53 -0.09 -0.55 8.46 8.54 2vrqA1 SER 139 HA 0.04 0.10 0.47 -0.75 4.49 4.35 2vrqA1 SER 139 HB2 0.10 0.04 0.10 -0.04 3.95 4.15 2vrqA1 SER 139 HB3 0.08 -0.03 0.18 -0.04 3.93 4.12 2vrqA1 GLU 140 H 0.26 0.58 -0.19 -0.55 8.60 8.70 2vrqA1 GLU 140 HA 0.23 -0.00 0.49 -0.75 4.29 4.25 2vrqA1 GLU 140 HB2 0.51 0.11 0.14 -0.04 2.09 2.81 2vrqA1 GLU 140 HB3 0.63 -0.07 0.01 -0.04 1.99 2.52 2vrqA1 GLU 140 HG2 0.22 -0.08 0.04 -0.04 2.34 2.48 2vrqA1 GLU 140 HG3 0.19 0.12 0.06 -0.04 2.34 2.66 2vrqA1 TRP 141 H 0.28 0.41 -0.23 -0.55 7.97 7.88 2vrqA1 TRP 141 HA -1.55 -0.00 0.45 -0.75 4.62 2.76 2vrqA1 TRP 141 HB2 -0.92 0.04 0.18 -0.04 3.23 2.49 2vrqA1 TRP 141 HB3 -0.07 0.13 0.11 -0.04 3.23 3.36 2vrqA1 TRP 141 HD1 -1.05 0.00 0.05 -0.04 7.22 6.18 2vrqA1 TRP 141 HE1 0.03 -0.02 -0.04 -0.04 10.20 10.13 2vrqA1 TRP 141 HE3 0.25 -0.01 0.02 -0.04 7.59 7.81 2vrqA1 TRP 141 HZ2 0.48 -0.02 -0.05 -0.04 7.44 7.81 2vrqA1 TRP 141 HZ3 0.01 0.05 0.01 -0.04 7.13 7.16 2vrqA1 TRP 141 HH2 -0.14 0.03 -0.01 -0.04 7.19 7.03 2vrqA1 VAL 142 H -0.10 0.48 -0.10 -0.55 8.24 7.97 2vrqA1 VAL 142 HA -0.37 0.04 0.40 -0.75 4.13 3.45 2vrqA1 VAL 142 HB -0.22 0.12 0.18 -0.04 2.12 2.16 2vrqA1 VAL 142 HG13 -0.15 -0.00 -0.13 -0.04 0.97 0.65 2vrqA1 VAL 142 HG23 -1.50 0.01 -0.01 -0.04 0.95 -0.58 2vrqA1 GLU 143 H 0.10 0.44 -0.24 -0.55 8.60 8.35 2vrqA1 GLU 143 HA -0.11 0.03 0.40 -0.75 4.29 3.86 2vrqA1 GLU 143 HB2 0.05 0.12 0.12 -0.04 2.09 2.34 2vrqA1 GLU 143 HB3 0.11 0.02 0.16 -0.04 1.99 2.24 2vrqA1 GLU 143 HG2 -0.10 -0.06 -0.22 -0.04 2.34 1.93 2vrqA1 GLU 143 HG3 -0.84 0.01 -0.01 -0.04 2.34 1.46 2vrqA1 TYR 144 H 0.27 0.72 -0.07 -0.55 8.29 8.66 2vrqA1 TYR 144 HA 0.22 -0.05 0.15 -0.75 4.56 4.12 2vrqA1 TYR 144 HB2 0.33 -0.06 0.09 -0.04 3.06 3.38 2vrqA1 TYR 144 HB3 -0.00 0.12 0.14 -0.04 2.98 3.19 2vrqA1 TYR 144 HD2 0.45 -0.00 -0.15 -0.04 7.15 7.41 2vrqA1 TYR 144 HE2 -0.15 -0.04 -0.13 -0.04 6.85 6.49 2vrqA1 ILE 145 H 0.26 0.41 -0.33 -0.55 8.25 8.04 2vrqA1 ILE 145 HA 0.62 0.04 0.44 -0.75 4.18 4.52 2vrqA1 ILE 145 HB 0.16 0.08 0.09 -0.04 1.89 2.18 2vrqA1 ILE 145 HG12 0.31 -0.06 -0.05 -0.04 1.49 1.64 2vrqA1 ILE 145 HG13 0.32 0.09 0.01 -0.04 1.21 1.58 2vrqA1 ILE 145 HG23 0.30 -0.00 -0.21 -0.04 0.93 0.98 2vrqA1 ILE 145 HD13 -0.18 -0.04 -0.11 -0.04 0.88 0.51 2vrqA1 THR 146 H 0.16 0.39 -0.10 -0.55 8.28 8.19 2vrqA1 THR 146 HA 0.15 0.32 0.80 -0.75 4.39 4.90 2vrqA1 THR 146 HB 0.16 -0.05 0.12 -0.04 4.32 4.52 2vrqA1 THR 146 HG23 0.12 0.02 -0.13 -0.04 1.22 1.19 2vrqA1 PHE 147 H 0.11 0.56 0.01 -0.55 8.34 8.46 2vrqA1 PHE 147 HA -0.13 -0.04 0.49 -0.75 4.62 4.18 2vrqA1 PHE 147 HB2 -0.73 -0.04 0.12 -0.04 3.15 2.47 2vrqA1 PHE 147 HB3 -0.22 0.06 0.08 -0.04 3.06 2.94 2vrqA1 PHE 147 HD2 -0.17 -0.01 -0.08 -0.04 7.28 6.97 2vrqA1 PHE 147 HE2 -0.00 0.11 -0.20 -0.04 7.38 7.24 2vrqA1 PHE 147 HZ -0.01 0.04 0.01 -0.04 7.32 7.32 2vrqA1 ASP 148 H -0.32 0.02 0.19 -0.55 8.40 7.75 2vrqA1 ASP 148 HA -0.28 0.33 0.85 -0.75 4.63 4.77 2vrqA1 ASP 148 HB2 -0.16 0.01 0.19 -0.04 2.71 2.70 2vrqA1 ASP 148 HB3 -0.12 0.08 0.07 -0.04 2.70 2.70 2vrqA1 GLY 149 H -2.44 -0.05 -0.18 -0.55 8.43 5.21 2vrqA1 GLY 149 HA2 -0.37 0.20 0.69 -0.51 4.01 4.02 2vrqA1 GLY 149 HA3 -0.72 -0.04 0.34 -0.51 4.01 3.08 2vrqA1 GLU 150 H -0.01 0.14 0.14 -0.55 8.60 8.33 2vrqA1 GLU 150 HA 0.01 0.20 0.88 -0.75 4.29 4.62 2vrqA1 GLU 150 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2vrqA1 GLU 150 HB3 0.04 -0.00 0.00 -0.04 1.99 1.99 2vrqA1 GLU 150 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.30 2vrqA1 GLU 150 HG3 -0.04 -0.04 -0.12 -0.04 2.34 2.09 2vrqA1 SER 151 H 0.12 0.34 0.18 -0.55 8.46 8.56 2vrqA1 SER 151 HA 0.11 0.16 0.38 -0.75 4.49 4.38 2vrqA1 SER 151 HB2 0.08 0.03 0.14 -0.04 3.95 4.16 2vrqA1 SER 151 HB3 0.23 0.24 -0.13 -0.04 3.93 4.23 2vrqA1 PRO 152 HA 0.08 0.11 0.47 -0.51 4.44 4.59 2vrqA1 PRO 152 HB2 0.11 0.00 0.09 -0.04 2.28 2.43 2vrqA1 PRO 152 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2vrqA1 PRO 152 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 2vrqA1 PRO 152 HG3 0.03 0.07 0.08 -0.04 2.03 2.18 2vrqA1 PRO 152 HD2 0.07 0.12 0.22 -0.04 3.68 4.05 2vrqA1 PRO 152 HD3 0.06 0.17 0.16 -0.04 3.65 3.99 2vrqA1 MET 153 H 0.21 0.10 -0.19 -0.55 8.47 8.05 2vrqA1 MET 153 HA 0.67 0.11 0.42 -0.75 4.52 4.96 2vrqA1 MET 153 HB2 0.26 -0.03 -0.02 -0.04 2.15 2.32 2vrqA1 MET 153 HB3 0.51 0.08 -0.04 -0.04 2.03 2.54 2vrqA1 MET 153 HG2 0.30 -0.06 0.02 -0.04 2.63 2.85 2vrqA1 MET 153 HG3 0.39 0.04 0.08 -0.04 2.56 3.02 2vrqA1 MET 153 HE3 0.28 -0.01 -0.16 -0.04 2.10 2.16 2vrqA1 ALA 154 H 0.22 -0.01 -0.20 -0.55 8.40 7.87 2vrqA1 ALA 154 HA 0.01 0.25 0.44 -0.75 4.34 4.29 2vrqA1 ALA 154 HB3 0.11 0.01 -0.03 -0.04 1.41 1.46 2vrqA1 ASN 155 H 0.14 0.55 -0.12 -0.55 8.53 8.55 2vrqA1 ASN 155 HA 0.05 0.08 0.36 -0.75 4.76 4.50 2vrqA1 ASN 155 HB2 0.12 0.07 0.08 -0.04 2.88 3.11 2vrqA1 ASN 155 HB3 0.08 -0.03 0.01 -0.04 2.79 2.81 2vrqA1 ASN 155 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 2vrqA1 ASN 155 HD22 0.05 0.01 -0.09 -0.04 7.74 7.67 2vrqA1 TRP 156 H 0.37 0.34 -0.32 -0.55 7.97 7.82 2vrqA1 TRP 156 HA 0.11 -0.02 0.46 -0.75 4.62 4.41 2vrqA1 TRP 156 HB2 0.20 0.16 0.20 -0.04 3.23 3.75 2vrqA1 TRP 156 HB3 0.40 0.13 0.17 -0.04 3.23 3.89 2vrqA1 TRP 156 HD1 0.14 -0.02 0.08 -0.04 7.22 7.37 2vrqA1 TRP 156 HE1 0.09 -0.00 -0.05 -0.04 10.20 10.20 2vrqA1 TRP 156 HE3 0.43 -0.00 -0.02 -0.04 7.59 7.95 2vrqA1 TRP 156 HZ2 -0.03 0.09 -0.06 -0.04 7.44 7.39 2vrqA1 TRP 156 HZ3 -0.24 -0.07 -0.04 -0.04 7.13 6.73 2vrqA1 TRP 156 HH2 -0.31 -0.02 0.00 -0.04 7.19 6.83 2vrqA1 ARG 157 H -0.08 0.51 -0.11 -0.55 8.46 8.22 2vrqA1 ARG 157 HA -0.29 -0.10 0.38 -0.75 4.34 3.58 2vrqA1 ARG 157 HB2 -1.15 -0.01 0.18 -0.04 1.90 0.88 2vrqA1 ARG 157 HB3 -0.33 0.22 0.21 -0.04 1.80 1.86 2vrqA1 ARG 157 HG2 -0.32 -0.03 -0.16 -0.04 1.67 1.12 2vrqA1 ARG 157 HG3 -0.33 -0.20 0.01 -0.04 1.67 1.11 2vrqA1 ARG 157 HD2 -0.93 -0.14 -0.02 -0.04 3.22 2.09 2vrqA1 ARG 157 HD3 -0.27 0.40 0.14 -0.04 3.22 3.46 2vrqA1 ARG 158 H -0.04 0.47 -0.15 -0.55 8.46 8.18 2vrqA1 ARG 158 HA -0.07 0.12 0.22 -0.75 4.34 3.85 2vrqA1 ARG 158 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 2vrqA1 ARG 158 HB3 -0.03 -0.12 -0.02 -0.04 1.80 1.59 2vrqA1 ARG 158 HG2 -0.12 0.26 0.14 -0.04 1.67 1.91 2vrqA1 ARG 158 HG3 -0.08 0.21 0.09 -0.04 1.67 1.85 2vrqA1 ARG 158 HD2 -0.05 -0.14 -0.02 -0.04 3.22 2.97 2vrqA1 ARG 158 HD3 -0.07 -0.13 0.01 -0.04 3.22 3.00 2vrqA1 GLU 159 H 0.11 0.55 -0.15 -0.55 8.60 8.56 2vrqA1 GLU 159 HA 0.07 -0.01 0.43 -0.75 4.29 4.03 2vrqA1 GLU 159 HB2 0.31 0.16 0.19 -0.04 2.09 2.71 2vrqA1 GLU 159 HB3 0.18 -0.09 0.02 -0.04 1.99 2.06 2vrqA1 GLU 159 HG2 0.09 -0.08 0.04 -0.04 2.34 2.36 2vrqA1 GLU 159 HG3 0.11 0.11 0.08 -0.04 2.34 2.59 2vrqA1 ASN 160 H 0.08 0.45 -0.38 -0.55 8.53 8.13 2vrqA1 ASN 160 HA -0.01 0.03 0.61 -0.75 4.76 4.64 2vrqA1 ASN 160 HB2 -0.04 0.14 0.11 -0.04 2.88 3.06 2vrqA1 ASN 160 HB3 -0.44 -0.13 0.16 -0.04 2.79 2.34 2vrqA1 ASN 160 HD21 -0.76 -0.05 -0.08 -0.04 7.03 6.10 2vrqA1 ASN 160 HD22 -0.14 0.00 -0.09 -0.04 7.74 7.47 2vrqA1 GLY 161 H 0.02 0.39 -0.51 -0.55 8.43 7.79 2vrqA1 GLY 161 HA2 0.01 0.02 0.17 -0.51 4.01 3.70 2vrqA1 GLY 161 HA3 0.03 0.06 0.30 -0.51 4.01 3.90 2vrqA1 ARG 162 H 0.02 0.48 -0.02 -0.55 8.46 8.40 2vrqA1 ARG 162 HA -0.16 0.08 0.93 -0.75 4.34 4.43 2vrqA1 ARG 162 HB2 -0.19 -0.06 -0.07 -0.04 1.90 1.54 2vrqA1 ARG 162 HB3 -0.46 0.02 0.03 -0.04 1.80 1.35 2vrqA1 ARG 162 HG2 -3.12 -0.08 -0.07 -0.04 1.67 -1.64 2vrqA1 ARG 162 HG3 -0.98 0.30 -0.29 -0.04 1.67 0.66 2vrqA1 ARG 162 HD2 -0.39 -0.09 0.01 -0.04 3.22 2.71 2vrqA1 ARG 162 HD3 -0.52 -0.08 -0.05 -0.04 3.22 2.53 2vrqA1 GLU 163 H -0.16 0.09 0.05 -0.55 8.60 8.04 2vrqA1 GLU 163 HA -0.13 0.04 0.29 -0.75 4.29 3.74 2vrqA1 GLU 163 HB2 -0.08 0.00 0.06 -0.04 2.09 2.03 2vrqA1 GLU 163 HB3 -0.10 -0.07 0.15 -0.04 1.99 1.92 2vrqA1 GLU 163 HG2 -0.06 -0.04 -0.02 -0.04 2.34 2.17 2vrqA1 GLU 163 HG3 -0.09 0.04 -0.17 -0.04 2.34 2.08 2vrqA1 LYS 164 H -0.19 -0.03 0.04 -0.55 8.42 7.69 2vrqA1 LYS 164 HA -0.17 0.16 0.67 -0.75 4.32 4.23 2vrqA1 LYS 164 HB2 -0.12 0.09 0.11 -0.04 1.87 1.91 2vrqA1 LYS 164 HB3 -0.11 -0.09 0.07 -0.04 1.79 1.62 2vrqA1 LYS 164 HG2 -0.16 -0.14 0.07 -0.04 1.46 1.18 2vrqA1 LYS 164 HG3 -0.15 0.16 -0.09 -0.04 1.46 1.34 2vrqA1 LYS 164 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 2vrqA1 LYS 164 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.52 2vrqA1 LYS 164 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.93 2vrqA1 LYS 164 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.87 2vrqA1 PRO 165 HA -0.24 0.18 0.40 -0.51 4.44 4.26 2vrqA1 PRO 165 HB2 0.02 0.17 -0.08 -0.04 2.28 2.34 2vrqA1 PRO 165 HB3 -0.06 0.04 -0.54 -0.04 2.02 1.42 2vrqA1 PRO 165 HG2 -0.05 -0.04 -0.04 -0.04 2.03 1.87 2vrqA1 PRO 165 HG3 -0.07 -0.09 -0.08 -0.04 2.03 1.76 2vrqA1 PRO 165 HD2 -0.11 -0.03 0.19 -0.04 3.68 3.69 2vrqA1 PRO 165 HD3 -0.15 0.17 0.13 -0.04 3.65 3.76 2vrqA1 TRP 166 H 0.13 0.57 0.28 -0.55 7.97 8.40 2vrqA1 TRP 166 HA -0.02 0.07 0.73 -0.75 4.62 4.65 2vrqA1 TRP 166 HB2 0.01 0.02 0.00 -0.04 3.23 3.22 2vrqA1 TRP 166 HB3 -0.00 0.06 -0.04 -0.04 3.23 3.21 2vrqA1 TRP 166 HD1 -0.04 0.01 0.01 -0.04 7.22 7.17 2vrqA1 TRP 166 HE1 -0.05 -0.02 -0.07 -0.04 10.20 10.01 2vrqA1 TRP 166 HE3 -0.00 0.07 0.11 -0.04 7.59 7.73 2vrqA1 TRP 166 HZ2 -0.14 -0.01 -0.02 -0.04 7.44 7.23 2vrqA1 TRP 166 HZ3 -0.06 -0.04 -0.08 -0.04 7.13 6.91 2vrqA1 TRP 166 HH2 -1.47 -0.08 -0.07 -0.04 7.19 5.53 2vrqA1 ARG 167 H 0.21 0.14 0.11 -0.55 8.46 8.38 2vrqA1 ARG 167 HA 0.09 0.15 0.81 -0.75 4.34 4.64 2vrqA1 ARG 167 HB2 0.07 -0.01 0.09 -0.04 1.90 2.01 2vrqA1 ARG 167 HB3 0.03 0.01 -0.04 -0.04 1.80 1.76 2vrqA1 ARG 167 HG2 0.06 0.01 -0.13 -0.04 1.67 1.57 2vrqA1 ARG 167 HG3 0.03 0.00 -0.04 -0.04 1.67 1.62 2vrqA1 ARG 167 HD2 0.05 0.09 -0.06 -0.04 3.22 3.26 2vrqA1 ARG 167 HD3 0.03 -0.04 -0.14 -0.04 3.22 3.02 2vrqA1 ILE 168 H 0.05 0.28 0.04 -0.55 8.25 8.08 2vrqA1 ILE 168 HA 0.04 0.12 0.42 -0.75 4.18 4.01 2vrqA1 ILE 168 HB 0.10 0.06 -0.08 -0.04 1.89 1.93 2vrqA1 ILE 168 HG12 0.22 0.01 -0.50 -0.04 1.49 1.17 2vrqA1 ILE 168 HG13 0.13 0.05 0.01 -0.04 1.21 1.36 2vrqA1 ILE 168 HG23 0.17 -0.00 -0.18 -0.04 0.93 0.88 2vrqA1 ILE 168 HD13 0.18 -0.04 -0.12 -0.04 0.88 0.85 2vrqA1 LYS 169 H -0.11 0.16 0.12 -0.55 8.42 8.03 2vrqA1 LYS 169 HA -0.31 0.37 1.02 -0.75 4.32 4.65 2vrqA1 LYS 169 HB2 -0.94 -0.03 0.19 -0.04 1.87 1.06 2vrqA1 LYS 169 HB3 -0.91 0.00 0.07 -0.04 1.79 0.91 2vrqA1 LYS 169 HG2 -0.35 0.15 0.03 -0.04 1.46 1.24 2vrqA1 LYS 169 HG3 -0.21 -0.06 -0.06 -0.04 1.46 1.08 2vrqA1 LYS 169 HD2 -0.24 0.01 0.01 -0.04 1.69 1.43 2vrqA1 LYS 169 HD3 -0.12 0.00 0.00 -0.04 1.68 1.52 2vrqA1 LYS 169 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 2vrqA1 LYS 169 HE3 -0.18 -0.02 0.02 -0.04 2.99 2.77 2vrqA1 TYR 170 H -0.12 0.19 0.19 -0.55 8.29 8.00 2vrqA1 TYR 170 HA 0.03 0.25 0.38 -0.75 4.56 4.47 2vrqA1 TYR 170 HB2 -0.10 0.01 0.23 -0.04 3.06 3.16 2vrqA1 TYR 170 HB3 -0.71 -0.02 -0.04 -0.04 2.98 2.16 2vrqA1 TYR 170 HD2 -0.04 0.11 -0.04 -0.04 7.15 7.13 2vrqA1 TYR 170 HE2 0.00 0.05 -0.04 -0.04 6.85 6.82 2vrqA1 TRP 171 H 0.32 0.63 0.29 -0.55 7.97 8.65 2vrqA1 TRP 171 HA 0.16 0.22 0.97 -0.75 4.62 5.22 2vrqA1 TRP 171 HB2 0.02 0.06 -0.23 -0.04 3.23 3.03 2vrqA1 TRP 171 HB3 0.08 -0.03 0.02 -0.04 3.23 3.26 2vrqA1 TRP 171 HD1 0.10 -0.07 -0.51 -0.04 7.22 6.70 2vrqA1 TRP 171 HE1 0.09 -0.11 -0.12 -0.04 10.20 10.01 2vrqA1 TRP 171 HE3 -0.11 0.07 -0.17 -0.04 7.59 7.33 2vrqA1 TRP 171 HZ2 -0.03 -0.09 -0.05 -0.04 7.44 7.23 2vrqA1 TRP 171 HZ3 -0.46 0.03 -0.14 -0.04 7.13 6.52 2vrqA1 TRP 171 HH2 -1.42 -0.06 -0.21 -0.04 7.19 5.46 2vrqA1 GLY 172 H -0.19 0.74 0.30 -0.55 8.43 8.74 2vrqA1 GLY 172 HA2 0.27 0.20 0.70 -0.51 4.01 4.66 2vrqA1 GLY 172 HA3 0.13 -0.05 0.28 -0.51 4.01 3.86 2vrqA1 VAL 173 H 0.34 0.77 0.28 -0.55 8.24 9.09 2vrqA1 VAL 173 HA 0.31 0.03 0.61 -0.75 4.13 4.33 2vrqA1 VAL 173 HB 0.62 -0.00 0.21 -0.04 2.12 2.90 2vrqA1 VAL 173 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 2vrqA1 VAL 173 HG23 0.40 0.04 -0.09 -0.04 0.95 1.26 2vrqA1 GLY 174 H 0.07 0.38 -0.05 -0.55 8.43 8.28 2vrqA1 GLY 174 HA2 -0.03 0.02 0.40 -0.51 4.01 3.89 2vrqA1 GLY 174 HA3 0.05 0.08 0.64 -0.51 4.01 4.27 2vrqA1 ASN 175 H -0.14 0.18 0.05 -0.55 8.53 8.08 2vrqA1 ASN 175 HA -0.19 0.16 0.71 -0.75 4.76 4.69 2vrqA1 ASN 175 HB2 -0.13 0.17 -0.20 -0.04 2.88 2.69 2vrqA1 ASN 175 HB3 -0.12 0.01 -0.16 -0.04 2.79 2.47 2vrqA1 ASN 175 HD21 -0.02 -0.08 -0.28 -0.04 7.03 6.61 2vrqA1 ASN 175 HD22 -0.12 0.09 -0.68 -0.04 7.74 6.99 2vrqA1 GLN 176 H -0.53 0.25 0.02 -0.55 8.47 7.66 2vrqA1 GLN 176 HA -1.90 0.11 0.26 -0.75 4.36 2.09 2vrqA1 GLN 176 HB2 -0.56 0.05 -0.22 -0.04 2.15 1.37 2vrqA1 GLN 176 HB3 -1.49 -0.08 0.13 -0.04 2.02 0.54 2vrqA1 GLN 176 HG2 -0.42 0.10 -0.01 -0.04 2.40 2.02 2vrqA1 GLN 176 HG3 -0.07 -0.01 -0.14 -0.04 2.39 2.13 2vrqA1 GLN 176 HE21 0.20 0.08 -0.02 -0.04 6.97 7.20 2vrqA1 GLN 176 HE22 -0.18 -0.12 -0.02 -0.04 7.69 7.33 2vrqA1 ASN 177 H -0.79 0.19 -0.35 -0.55 8.53 7.03 2vrqA1 ASN 177 HA -0.31 0.05 0.19 -0.75 4.76 3.94 2vrqA1 ASN 177 HB2 -0.48 0.02 -0.08 -0.04 2.88 2.31 2vrqA1 ASN 177 HB3 -0.02 0.10 -0.05 -0.04 2.79 2.78 2vrqA1 ASN 177 HD21 -0.07 -0.24 0.09 -0.04 7.03 6.78 2vrqA1 ASN 177 HD22 -0.04 0.45 0.11 -0.04 7.74 8.22 2vrqA1 TRP 178 H -1.50 0.04 -0.43 -0.55 7.97 5.54 2vrqA1 TRP 178 HA 0.07 0.36 0.52 -0.75 4.62 4.82 2vrqA1 TRP 178 HB2 -0.25 0.02 -0.02 -0.04 3.23 2.94 2vrqA1 TRP 178 HB3 -0.63 0.05 0.02 -0.04 3.23 2.63 2vrqA1 TRP 178 HD1 -3.09 0.08 -0.14 -0.04 7.22 4.03 2vrqA1 TRP 178 HE1 -0.90 0.59 -0.03 -0.04 10.20 9.83 2vrqA1 TRP 178 HE3 -0.20 0.08 -0.39 -0.04 7.59 7.04 2vrqA1 TRP 178 HZ2 -0.41 0.08 -0.11 -0.04 7.44 6.95 2vrqA1 TRP 178 HZ3 -0.12 0.03 -0.04 -0.04 7.13 6.95 2vrqA1 TRP 178 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.16 2vrqA1 GLY 179 H -0.63 0.45 -0.49 -0.55 8.43 7.21 2vrqA1 GLY 179 HA2 0.08 0.28 0.89 -0.51 4.01 4.75 2vrqA1 GLY 179 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 2vrqA1 CYS 180 H -0.22 0.13 0.15 -0.55 8.50 8.01 2vrqA1 CYS 180 HA -0.03 0.13 0.34 -0.75 4.58 4.26 2vrqA1 CYS 180 HB2 -0.31 0.04 0.10 -0.04 2.97 2.76 2vrqA1 CYS 180 HB3 -0.16 0.02 0.11 -0.04 2.97 2.91 2vrqA1 GLY 181 H -0.32 0.35 -0.41 -0.55 8.43 7.51 2vrqA1 GLY 181 HA2 -0.11 0.11 0.65 -0.51 4.01 4.15 2vrqA1 GLY 181 HA3 -0.22 0.05 0.16 -0.51 4.01 3.50 2vrqA1 GLY 182 H -0.04 0.29 -0.36 -0.55 8.43 7.77 2vrqA1 GLY 182 HA2 0.05 0.03 0.17 -0.51 4.01 3.75 2vrqA1 GLY 182 HA3 0.07 0.18 0.84 -0.51 4.01 4.59 2vrqA1 ASN 183 H 0.01 0.42 -0.00 -0.55 8.53 8.41 2vrqA1 ASN 183 HA 0.11 0.14 0.01 -0.75 4.76 4.26 2vrqA1 ASN 183 HB2 0.07 0.08 -0.19 -0.04 2.88 2.79 2vrqA1 ASN 183 HB3 0.09 -0.05 0.17 -0.04 2.79 2.95 2vrqA1 ASN 183 HD21 0.04 -0.11 -0.01 -0.04 7.03 6.91 2vrqA1 ASN 183 HD22 0.08 0.11 0.09 -0.04 7.74 7.98 2vrqA1 MET 184 H 0.20 0.62 -0.05 -0.55 8.47 8.69 2vrqA1 MET 184 HA 0.31 0.12 0.56 -0.75 4.52 4.75 2vrqA1 MET 184 HB2 0.42 -0.12 -0.23 -0.04 2.15 2.19 2vrqA1 MET 184 HB3 0.45 -0.08 -0.06 -0.04 2.03 2.29 2vrqA1 MET 184 HG2 0.37 0.09 -0.13 -0.04 2.63 2.93 2vrqA1 MET 184 HG3 0.19 0.07 -0.24 -0.04 2.56 2.54 2vrqA1 MET 184 HE3 0.11 0.07 -0.01 -0.04 2.10 2.24 2vrqA1 ARG 185 H 0.27 0.15 0.18 -0.55 8.46 8.50 2vrqA1 ARG 185 HA 0.32 0.14 0.65 -0.75 4.34 4.69 2vrqA1 ARG 185 HB2 0.18 -0.11 0.10 -0.04 1.90 2.02 2vrqA1 ARG 185 HB3 0.15 -0.06 0.11 -0.04 1.80 1.96 2vrqA1 ARG 185 HG2 0.14 0.06 0.07 -0.04 1.67 1.89 2vrqA1 ARG 185 HG3 0.13 0.08 0.11 -0.04 1.67 1.95 2vrqA1 ARG 185 HD2 0.08 -0.01 0.04 -0.04 3.22 3.29 2vrqA1 ARG 185 HD3 0.06 0.07 0.04 -0.04 3.22 3.35 2vrqA1 ALA 186 H 0.14 0.18 0.12 -0.55 8.40 8.29 2vrqA1 ALA 186 HA -1.34 0.11 0.28 -0.75 4.34 2.63 2vrqA1 ALA 186 HB3 -0.55 0.03 0.07 -0.04 1.41 0.92 2vrqA1 GLU 187 H -0.01 0.05 -0.20 -0.55 8.60 7.90 2vrqA1 GLU 187 HA -0.08 0.15 0.31 -0.75 4.29 3.92 2vrqA1 GLU 187 HB2 0.07 -0.07 0.03 -0.04 2.09 2.08 2vrqA1 GLU 187 HB3 0.04 0.10 -0.03 -0.04 1.99 2.05 2vrqA1 GLU 187 HG2 0.04 0.08 0.00 -0.04 2.34 2.42 2vrqA1 GLU 187 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.33 2vrqA1 TYR 188 H 0.19 0.04 -0.31 -0.55 8.29 7.66 2vrqA1 TYR 188 HA 0.02 0.11 0.51 -0.75 4.56 4.45 2vrqA1 TYR 188 HB2 0.06 -0.02 0.08 -0.04 3.06 3.14 2vrqA1 TYR 188 HB3 0.10 0.02 0.12 -0.04 2.98 3.18 2vrqA1 TYR 188 HD2 0.09 -0.02 0.01 -0.04 7.15 7.18 2vrqA1 TYR 188 HE2 0.08 0.05 -0.02 -0.04 6.85 6.92 2vrqA1 TYR 189 H 0.18 0.53 -0.10 -0.55 8.29 8.34 2vrqA1 TYR 189 HA -0.17 0.03 0.38 -0.75 4.56 4.04 2vrqA1 TYR 189 HB2 0.21 -0.02 -0.07 -0.04 3.06 3.14 2vrqA1 TYR 189 HB3 -0.12 0.05 -0.02 -0.04 2.98 2.85 2vrqA1 TYR 189 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.02 2vrqA1 TYR 189 HE2 0.06 0.09 0.01 -0.04 6.85 6.97 2vrqA1 ALA 190 H -0.12 0.57 -0.32 -0.55 8.40 7.98 2vrqA1 ALA 190 HA -0.21 0.01 0.30 -0.75 4.34 3.68 2vrqA1 ALA 190 HB3 -0.13 0.04 -0.03 -0.04 1.41 1.25 2vrqA1 ASP 191 H -0.09 0.34 -0.26 -0.55 8.40 7.85 2vrqA1 ASP 191 HA -0.07 0.07 0.53 -0.75 4.63 4.41 2vrqA1 ASP 191 HB2 -0.01 0.12 0.18 -0.04 2.71 2.95 2vrqA1 ASP 191 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.58 2vrqA1 LEU 192 H -0.25 0.49 -0.05 -0.55 8.37 8.01 2vrqA1 LEU 192 HA 0.01 -0.01 0.51 -0.75 4.35 4.11 2vrqA1 LEU 192 HB2 -0.26 0.06 0.16 -0.04 1.64 1.57 2vrqA1 LEU 192 HB3 0.01 -0.05 0.00 -0.04 1.64 1.57 2vrqA1 LEU 192 HG -0.66 0.09 0.01 -0.04 1.64 1.04 2vrqA1 LEU 192 HD13 -0.20 -0.00 -0.05 -0.04 0.93 0.63 2vrqA1 LEU 192 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2vrqA1 TYR 193 H -0.41 0.89 -0.02 -0.55 8.29 8.20 2vrqA1 TYR 193 HA -0.18 -0.05 0.33 -0.75 4.56 3.91 2vrqA1 TYR 193 HB2 -0.94 -0.08 0.08 -0.04 3.06 2.07 2vrqA1 TYR 193 HB3 -0.38 0.11 0.12 -0.04 2.98 2.79 2vrqA1 TYR 193 HD2 0.03 0.04 -0.09 -0.04 7.15 7.09 2vrqA1 TYR 193 HE2 0.17 0.06 -0.25 -0.04 6.85 6.78 2vrqA1 ARG 194 H -0.08 0.55 -0.20 -0.55 8.46 8.18 2vrqA1 ARG 194 HA -0.32 0.06 0.40 -0.75 4.34 3.73 2vrqA1 ARG 194 HB2 -0.19 0.05 0.17 -0.04 1.90 1.90 2vrqA1 ARG 194 HB3 -0.47 -0.05 0.03 -0.04 1.80 1.27 2vrqA1 ARG 194 HG2 -0.38 -0.02 0.07 -0.04 1.67 1.30 2vrqA1 ARG 194 HG3 0.03 0.05 0.08 -0.04 1.67 1.79 2vrqA1 ARG 194 HD2 0.06 0.31 0.02 -0.04 3.22 3.57 2vrqA1 ARG 194 HD3 -0.07 -0.09 -0.08 -0.04 3.22 2.94 2vrqA1 GLN 195 H -0.10 0.44 -0.22 -0.55 8.47 8.04 2vrqA1 GLN 195 HA -0.08 0.04 0.52 -0.75 4.36 4.09 2vrqA1 GLN 195 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2vrqA1 GLN 195 HB3 0.00 0.03 0.22 -0.04 2.02 2.24 2vrqA1 GLN 195 HG2 -0.10 -0.05 -0.21 -0.04 2.40 2.00 2vrqA1 GLN 195 HG3 0.01 -0.01 0.02 -0.04 2.39 2.38 2vrqA1 GLN 195 HE21 -0.08 -0.03 0.00 -0.04 6.97 6.83 2vrqA1 GLN 195 HE22 -0.11 -0.02 -0.01 -0.04 7.69 7.51 2vrqA1 PHE 196 H 0.20 0.70 0.10 -0.55 8.34 8.79 2vrqA1 PHE 196 HA 0.05 -0.09 0.41 -0.75 4.62 4.23 2vrqA1 PHE 196 HB2 -0.10 0.16 0.09 -0.04 3.15 3.25 2vrqA1 PHE 196 HB3 0.01 -0.03 -0.13 -0.04 3.06 2.86 2vrqA1 PHE 196 HD2 0.04 0.10 -0.04 -0.04 7.28 7.35 2vrqA1 PHE 196 HE2 0.07 0.05 -0.20 -0.04 7.38 7.26 2vrqA1 PHE 196 HZ 0.07 0.20 -0.21 -0.04 7.32 7.34 2vrqA1 GLN 197 H -0.24 0.65 -0.18 -0.55 8.47 8.15 2vrqA1 GLN 197 HA -0.08 -0.06 0.27 -0.75 4.36 3.75 2vrqA1 GLN 197 HB2 -0.14 0.00 0.09 -0.04 2.15 2.06 2vrqA1 GLN 197 HB3 -0.74 -0.07 0.09 -0.04 2.02 1.27 2vrqA1 GLN 197 HG2 -0.46 -0.02 -0.01 -0.04 2.40 1.87 2vrqA1 GLN 197 HG3 -0.39 0.11 0.11 -0.04 2.39 2.18 2vrqA1 GLN 197 HE21 -0.04 -0.09 -0.03 -0.04 6.97 6.77 2vrqA1 GLN 197 HE22 -0.33 0.23 0.11 -0.04 7.69 7.66 2vrqA1 THR 198 H -0.17 0.33 -0.45 -0.55 8.28 7.45 2vrqA1 THR 198 HA -0.22 0.04 0.41 -0.75 4.39 3.87 2vrqA1 THR 198 HB -0.44 0.11 0.13 -0.04 4.32 4.08 2vrqA1 THR 198 HG23 -0.61 -0.05 -0.04 -0.04 1.22 0.48 2vrqA1 TYR 199 H 0.01 0.45 -0.31 -0.55 8.29 7.88 2vrqA1 TYR 199 HA -0.08 0.13 0.60 -0.75 4.56 4.45 2vrqA1 TYR 199 HB2 -0.08 0.07 0.08 -0.04 3.06 3.08 2vrqA1 TYR 199 HB3 -0.05 -0.12 0.14 -0.04 2.98 2.91 2vrqA1 TYR 199 HD2 -0.09 0.12 0.01 -0.04 7.15 7.15 2vrqA1 TYR 199 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.69 2vrqA1 LEU 200 H -0.09 0.48 -0.40 -0.55 8.37 7.82 2vrqA1 LEU 200 HA -0.16 0.00 0.78 -0.75 4.35 4.22 2vrqA1 LEU 200 HB2 -0.16 0.12 0.16 -0.04 1.64 1.73 2vrqA1 LEU 200 HB3 -0.42 -0.04 -0.00 -0.04 1.64 1.14 2vrqA1 LEU 200 HG -0.01 0.20 -0.08 -0.04 1.64 1.71 2vrqA1 LEU 200 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 2vrqA1 LEU 200 HD23 -0.05 -0.03 -0.30 -0.04 0.89 0.46 2vrqA1 ARG 201 H -0.22 0.09 0.03 -0.55 8.46 7.81 2vrqA1 ARG 201 HA -0.26 0.20 0.39 -0.75 4.34 3.92 2vrqA1 ARG 201 HB2 -1.27 -0.08 -0.12 -0.04 1.90 0.40 2vrqA1 ARG 201 HB3 -0.58 0.03 -0.05 -0.04 1.80 1.16 2vrqA1 ARG 201 HG2 -0.15 0.08 -0.21 -0.04 1.67 1.35 2vrqA1 ARG 201 HG3 -0.18 -0.07 -0.06 -0.04 1.67 1.32 2vrqA1 ARG 201 HD2 -0.18 -0.04 -0.04 -0.04 3.22 2.92 2vrqA1 ARG 201 HD3 -0.19 0.14 -0.18 -0.04 3.22 2.95 2vrqA1 ASN 202 H -0.26 0.17 0.11 -0.55 8.53 8.00 2vrqA1 ASN 202 HA -0.14 0.11 0.78 -0.75 4.76 4.75 2vrqA1 ASN 202 HB2 -0.10 -0.09 0.22 -0.04 2.88 2.87 2vrqA1 ASN 202 HB3 -0.06 0.38 0.10 -0.04 2.79 3.17 2vrqA1 ASN 202 HD21 -0.02 0.04 0.08 -0.04 7.03 7.08 2vrqA1 ASN 202 HD22 -0.04 -0.01 0.08 -0.04 7.74 7.73 2vrqA1 TYR 203 H 0.04 0.20 -0.02 -0.55 8.29 7.96 2vrqA1 TYR 203 HA 0.08 0.13 0.87 -0.75 4.56 4.89 2vrqA1 TYR 203 HB2 0.14 0.14 -0.17 -0.04 3.06 3.13 2vrqA1 TYR 203 HB3 0.36 -0.15 0.04 -0.04 2.98 3.18 2vrqA1 TYR 203 HD2 0.03 0.05 -0.10 -0.04 7.15 7.09 2vrqA1 TYR 203 HE2 -0.18 -0.00 -0.10 -0.04 6.85 6.52 2vrqA1 GLY 204 H 0.23 0.05 0.16 -0.55 8.43 8.32 2vrqA1 GLY 204 HA2 0.07 -0.00 0.36 -0.51 4.01 3.93 2vrqA1 GLY 204 HA3 0.07 0.04 0.46 -0.51 4.01 4.08 2vrqA1 ASP 205 H 0.03 0.12 0.19 -0.55 8.40 8.20 2vrqA1 ASP 205 HA 0.01 0.17 0.69 -0.75 4.63 4.74 2vrqA1 ASP 205 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 2vrqA1 ASP 205 HB3 0.01 0.01 0.14 -0.04 2.70 2.81 2vrqA1 ASN 206 H 0.04 0.47 -0.11 -0.55 8.53 8.39 2vrqA1 ASN 206 HA -0.01 0.02 0.54 -0.75 4.76 4.56 2vrqA1 ASN 206 HB2 0.06 0.05 0.16 -0.04 2.88 3.11 2vrqA1 ASN 206 HB3 0.04 -0.08 0.10 -0.04 2.79 2.80 2vrqA1 ASN 206 HD21 -0.01 0.28 -0.00 -0.04 7.03 7.26 2vrqA1 ASN 206 HD22 -0.01 -0.07 -0.08 -0.04 7.74 7.53 2vrqA1 LYS 207 H -0.09 0.19 0.12 -0.55 8.42 8.09 2vrqA1 LYS 207 HA -0.07 0.13 0.86 -0.75 4.32 4.48 2vrqA1 LYS 207 HB2 -0.16 -0.04 0.13 -0.04 1.87 1.75 2vrqA1 LYS 207 HB3 -0.06 0.03 0.01 -0.04 1.79 1.74 2vrqA1 LYS 207 HG2 -0.04 0.08 -0.30 -0.04 1.46 1.17 2vrqA1 LYS 207 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 2vrqA1 LYS 207 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2vrqA1 LYS 207 HD3 -0.03 0.13 -0.05 -0.04 1.68 1.70 2vrqA1 LYS 207 HE2 -0.01 0.09 -0.25 -0.04 2.99 2.79 2vrqA1 LYS 207 HE3 0.00 -0.07 -0.07 -0.04 2.99 2.81 2vrqA1 LEU 208 H -0.08 0.12 0.03 -0.55 8.37 7.89 2vrqA1 LEU 208 HA -0.12 0.23 0.63 -0.75 4.35 4.33 2vrqA1 LEU 208 HB2 -0.06 -0.00 0.01 -0.04 1.64 1.55 2vrqA1 LEU 208 HB3 0.01 -0.04 -0.18 -0.04 1.64 1.39 2vrqA1 LEU 208 HG -0.12 0.00 -0.11 -0.04 1.64 1.37 2vrqA1 LEU 208 HD13 -0.29 0.00 -0.24 -0.04 0.93 0.36 2vrqA1 LEU 208 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.70 2vrqA1 HIS 209 H -0.09 0.97 0.30 -0.55 8.41 9.04 2vrqA1 HIS 209 HA 0.11 0.16 0.89 -0.75 4.63 5.04 2vrqA1 HIS 209 HB2 -0.17 -0.09 -0.03 -0.04 3.26 2.94 2vrqA1 HIS 209 HB3 -0.06 -0.02 -0.07 -0.04 3.20 3.01 2vrqA1 HIS 209 HD2 -0.39 -0.07 -0.05 -0.04 6.97 6.41 2vrqA1 HIS 209 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.67 2vrqA1 LYS 210 H 0.28 0.24 0.04 -0.55 8.42 8.41 2vrqA1 LYS 210 HA 0.33 0.18 0.54 -0.75 4.32 4.60 2vrqA1 LYS 210 HB2 0.28 0.00 0.18 -0.04 1.87 2.28 2vrqA1 LYS 210 HB3 0.33 -0.01 0.03 -0.04 1.79 2.10 2vrqA1 LYS 210 HG2 0.10 -0.04 -0.04 -0.04 1.46 1.44 2vrqA1 LYS 210 HG3 0.13 -0.02 -0.14 -0.04 1.46 1.38 2vrqA1 LYS 210 HD2 0.11 0.01 0.01 -0.04 1.69 1.78 2vrqA1 LYS 210 HD3 0.07 -0.01 0.05 -0.04 1.68 1.75 2vrqA1 LYS 210 HE2 -0.06 -0.05 0.10 -0.04 2.99 2.93 2vrqA1 LYS 210 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.87 2vrqA1 ILE 211 H 0.34 0.72 0.41 -0.55 8.25 9.18 2vrqA1 ILE 211 HA 0.16 0.23 0.95 -0.75 4.18 4.77 2vrqA1 ILE 211 HB 0.22 -0.09 -0.05 -0.04 1.89 1.93 2vrqA1 ILE 211 HG12 0.06 0.01 -0.30 -0.04 1.49 1.22 2vrqA1 ILE 211 HG13 0.16 0.13 -0.41 -0.04 1.21 1.05 2vrqA1 ILE 211 HG23 0.12 -0.02 -0.38 -0.04 0.93 0.61 2vrqA1 ILE 211 HD13 -0.26 -0.03 -0.24 -0.04 0.88 0.31 2vrqA1 ALA 212 H 0.03 0.66 0.32 -0.55 8.40 8.87 2vrqA1 ALA 212 HA 0.08 0.09 0.76 -0.75 4.34 4.52 2vrqA1 ALA 212 HB3 -0.47 0.03 0.02 -0.04 1.41 0.96 2vrqA1 CYS 213 H 0.35 0.22 0.10 -0.55 8.50 8.62 2vrqA1 CYS 213 HA -0.00 -0.01 0.46 -0.75 4.58 4.27 2vrqA1 CYS 213 HB2 -0.21 0.20 -0.12 -0.04 2.97 2.80 2vrqA1 CYS 213 HB3 -0.65 0.02 0.05 -0.04 2.97 2.34 2vrqA1 GLY 214 H -0.01 0.01 0.09 -0.55 8.43 7.98 2vrqA1 GLY 214 HA2 0.41 0.17 0.67 -0.51 4.01 4.75 2vrqA1 GLY 214 HA3 0.06 0.59 0.35 -0.51 4.01 4.51 2vrqA1 ALA 215 H -0.09 0.27 0.11 -0.55 8.40 8.15 2vrqA1 ALA 215 HA -0.83 -0.03 0.24 -0.75 4.34 2.96 2vrqA1 ALA 215 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.19 2vrqA1 ASN 216 H -1.37 0.09 0.14 -0.55 8.53 6.84 2vrqA1 ASN 216 HA -0.41 0.14 0.86 -0.75 4.76 4.59 2vrqA1 ASN 216 HB2 -3.40 -0.04 0.10 -0.04 2.88 -0.49 2vrqA1 ASN 216 HB3 -1.36 -0.04 0.17 -0.04 2.79 1.53 2vrqA1 ASN 216 HD21 -0.29 0.04 -0.05 -0.04 7.03 6.68 2vrqA1 ASN 216 HD22 -0.63 -0.01 -0.02 -0.04 7.74 7.04 2vrqA1 THR 217 H -0.04 0.75 0.29 -0.55 8.28 8.73 2vrqA1 THR 217 HA 0.05 0.12 0.40 -0.75 4.39 4.21 2vrqA1 THR 217 HB -0.06 -0.05 -0.09 -0.04 4.32 4.08 2vrqA1 THR 217 HG23 0.20 0.03 0.06 -0.04 1.22 1.47 2vrqA1 ALA 218 H -0.10 0.12 0.15 -0.55 8.40 8.02 2vrqA1 ALA 218 HA -0.58 0.25 0.69 -0.75 4.34 3.94 2vrqA1 ALA 218 HB3 -0.10 0.01 0.13 -0.04 1.41 1.41 2vrqA1 ASP 219 H -0.25 0.55 -0.41 -0.55 8.40 7.74 2vrqA1 ASP 219 HA -0.12 0.09 0.66 -0.75 4.63 4.51 2vrqA1 ASP 219 HB2 -0.29 0.12 0.15 -0.04 2.71 2.65 2vrqA1 ASP 219 HB3 -0.25 -0.07 0.22 -0.04 2.70 2.55 2vrqA1 TYR 220 H -0.32 0.56 0.05 -0.55 8.29 8.03 2vrqA1 TYR 220 HA 0.03 0.09 0.39 -0.75 4.56 4.32 2vrqA1 TYR 220 HB2 -0.00 -0.00 0.08 -0.04 3.06 3.09 2vrqA1 TYR 220 HB3 -0.05 0.05 0.02 -0.04 2.98 2.97 2vrqA1 TYR 220 HD2 -0.45 -0.02 -0.01 -0.04 7.15 6.63 2vrqA1 TYR 220 HE2 -0.43 0.03 0.01 -0.04 6.85 6.42 2vrqA1 HIS 221 H 0.25 0.12 -0.15 -0.55 8.41 8.08 2vrqA1 HIS 221 HA 0.11 0.12 0.45 -0.75 4.63 4.56 2vrqA1 HIS 221 HB2 0.08 0.07 0.10 -0.04 3.26 3.47 2vrqA1 HIS 221 HB3 0.10 -0.04 0.06 -0.04 3.20 3.27 2vrqA1 HIS 221 HD2 0.12 -0.05 -0.13 -0.04 6.97 6.87 2vrqA1 HIS 221 HE1 0.02 0.06 -0.00 -0.04 7.75 7.79 2vrqA1 TRP 222 H 0.34 0.22 -0.30 -0.55 7.97 7.67 2vrqA1 TRP 222 HA -0.04 -0.02 0.44 -0.75 4.62 4.25 2vrqA1 TRP 222 HB2 -0.02 -0.07 0.10 -0.04 3.23 3.19 2vrqA1 TRP 222 HB3 -0.03 0.15 0.10 -0.04 3.23 3.40 2vrqA1 TRP 222 HD1 0.01 0.00 -0.36 -0.04 7.22 6.83 2vrqA1 TRP 222 HE1 0.04 0.73 -0.01 -0.04 10.20 10.92 2vrqA1 TRP 222 HE3 0.12 -0.04 -0.00 -0.04 7.59 7.63 2vrqA1 TRP 222 HZ2 -0.45 0.05 -0.16 -0.04 7.44 6.83 2vrqA1 TRP 222 HZ3 0.24 0.29 -0.18 -0.04 7.13 7.44 2vrqA1 TRP 222 HH2 0.04 0.02 -0.38 -0.04 7.19 6.83 2vrqA1 THR 223 H 0.32 0.27 -0.16 -0.55 8.28 8.16 2vrqA1 THR 223 HA 0.19 0.04 0.35 -0.75 4.39 4.23 2vrqA1 THR 223 HB 0.31 0.12 0.15 -0.04 4.32 4.86 2vrqA1 THR 223 HG23 0.20 0.04 -0.07 -0.04 1.22 1.34 2vrqA1 GLU 224 H 0.07 0.42 -0.19 -0.55 8.60 8.35 2vrqA1 GLU 224 HA -0.00 0.09 0.36 -0.75 4.29 3.99 2vrqA1 GLU 224 HB2 0.09 0.02 0.08 -0.04 2.09 2.24 2vrqA1 GLU 224 HB3 -0.04 0.01 0.17 -0.04 1.99 2.09 2vrqA1 GLU 224 HG2 -0.04 -0.00 -0.30 -0.04 2.34 1.96 2vrqA1 GLU 224 HG3 0.15 0.04 0.00 -0.04 2.34 2.49 2vrqA1 VAL 225 H -0.29 0.54 -0.08 -0.55 8.24 7.87 2vrqA1 VAL 225 HA -0.23 0.04 0.45 -0.75 4.13 3.64 2vrqA1 VAL 225 HB -0.45 0.05 0.10 -0.04 2.12 1.78 2vrqA1 VAL 225 HG13 -0.23 -0.03 -0.29 -0.04 0.97 0.38 2vrqA1 VAL 225 HG23 -0.50 0.02 0.04 -0.04 0.95 0.46 2vrqA1 LEU 226 H -0.29 0.61 -0.11 -0.55 8.37 8.03 2vrqA1 LEU 226 HA -0.19 -0.00 0.29 -0.75 4.35 3.69 2vrqA1 LEU 226 HB2 -0.12 0.09 0.09 -0.04 1.64 1.66 2vrqA1 LEU 226 HB3 -0.06 0.03 -0.12 -0.04 1.64 1.45 2vrqA1 LEU 226 HG 0.08 0.13 -0.04 -0.04 1.64 1.77 2vrqA1 LEU 226 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2vrqA1 LEU 226 HD23 -0.89 -0.02 -0.04 -0.04 0.89 -0.10 2vrqA1 MET 227 H -0.18 0.61 -0.20 -0.55 8.47 8.15 2vrqA1 MET 227 HA -0.13 0.04 0.48 -0.75 4.52 4.15 2vrqA1 MET 227 HB2 -0.36 0.06 0.11 -0.04 2.15 1.93 2vrqA1 MET 227 HB3 -0.22 -0.01 -0.01 -0.04 2.03 1.74 2vrqA1 MET 227 HG2 -0.00 0.08 0.02 -0.04 2.63 2.68 2vrqA1 MET 227 HG3 0.08 -0.04 -0.11 -0.04 2.56 2.45 2vrqA1 MET 227 HE3 0.08 0.01 -0.02 -0.04 2.10 2.13 2vrqA1 LYS 228 H -0.50 0.54 -0.11 -0.55 8.42 7.80 2vrqA1 LYS 228 HA -0.53 0.05 0.36 -0.75 4.32 3.45 2vrqA1 LYS 228 HB2 -0.50 0.01 0.13 -0.04 1.87 1.46 2vrqA1 LYS 228 HB3 -0.24 0.01 0.19 -0.04 1.79 1.70 2vrqA1 LYS 228 HG2 -0.05 -0.00 -0.15 -0.04 1.46 1.22 2vrqA1 LYS 228 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 2vrqA1 LYS 228 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 2vrqA1 LYS 228 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 2vrqA1 LYS 228 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.94 2vrqA1 LYS 228 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2vrqA1 GLN 229 H -0.17 0.55 -0.15 -0.55 8.47 8.16 2vrqA1 GLN 229 HA -0.01 0.11 0.55 -0.75 4.36 4.26 2vrqA1 GLN 229 HB2 -0.09 0.07 0.03 -0.04 2.15 2.11 2vrqA1 GLN 229 HB3 -0.03 -0.05 -0.02 -0.04 2.02 1.88 2vrqA1 GLN 229 HG2 -0.10 0.03 0.02 -0.04 2.40 2.31 2vrqA1 GLN 229 HG3 -0.06 -0.12 -0.02 -0.04 2.39 2.15 2vrqA1 GLN 229 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 2vrqA1 GLN 229 HE22 -0.04 -0.04 -0.11 -0.04 7.69 7.45 2vrqA1 ALA 230 H -0.04 0.38 -0.13 -0.55 8.40 8.06 2vrqA1 ALA 230 HA 0.39 0.19 0.98 -0.75 4.34 5.15 2vrqA1 ALA 230 HB3 0.11 0.00 -0.05 -0.04 1.41 1.43 2vrqA1 ALA 231 H -0.04 0.33 0.06 -0.55 8.40 8.20 2vrqA1 ALA 231 HA -0.01 -0.02 0.33 -0.75 4.34 3.88 2vrqA1 ALA 231 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2vrqA1 PRO 232 HA -0.21 0.08 0.40 -0.51 4.44 4.19 2vrqA1 PRO 232 HB2 -1.18 0.02 -0.08 -0.04 2.28 1.00 2vrqA1 PRO 232 HB3 -0.38 -0.01 0.10 -0.04 2.02 1.68 2vrqA1 PRO 232 HG2 -0.29 0.02 -0.01 -0.04 2.03 1.71 2vrqA1 PRO 232 HG3 -0.18 0.03 0.03 -0.04 2.03 1.88 2vrqA1 PRO 232 HD2 -0.17 0.08 -0.29 -0.04 3.68 3.26 2vrqA1 PRO 232 HD3 -0.09 0.13 0.03 -0.04 3.65 3.67 2vrqA1 PHE 233 H -0.01 0.53 -0.54 -0.55 8.34 7.76 2vrqA1 PHE 233 HA 0.05 0.17 0.80 -0.75 4.62 4.88 2vrqA1 PHE 233 HB2 0.23 0.04 0.03 -0.04 3.15 3.41 2vrqA1 PHE 233 HB3 0.07 -0.04 0.13 -0.04 3.06 3.18 2vrqA1 PHE 233 HD2 0.02 0.04 0.00 -0.04 7.28 7.30 2vrqA1 PHE 233 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2vrqA1 PHE 233 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.20 2vrqA1 MET 234 H 0.09 0.50 -0.09 -0.55 8.47 8.42 2vrqA1 MET 234 HA 0.31 0.14 0.97 -0.75 4.52 5.18 2vrqA1 MET 234 HB2 0.08 -0.04 0.14 -0.04 2.15 2.29 2vrqA1 MET 234 HB3 0.01 -0.04 -0.15 -0.04 2.03 1.81 2vrqA1 MET 234 HG2 0.03 0.14 0.01 -0.04 2.63 2.78 2vrqA1 MET 234 HG3 0.04 -0.01 -0.28 -0.04 2.56 2.27 2vrqA1 MET 234 HE3 -0.12 0.03 -0.28 -0.04 2.10 1.68 2vrqA1 HIS 235 H 0.26 0.57 0.34 -0.55 8.41 9.03 2vrqA1 HIS 235 HA 0.03 0.25 0.95 -0.75 4.63 5.11 2vrqA1 HIS 235 HB2 0.12 -0.04 0.11 -0.04 3.26 3.41 2vrqA1 HIS 235 HB3 0.08 -0.07 -0.02 -0.04 3.20 3.15 2vrqA1 HIS 235 HD2 -0.07 0.01 0.26 -0.04 6.97 7.13 2vrqA1 HIS 235 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 2vrqA1 GLY 236 H 0.15 0.30 0.28 -0.55 8.43 8.62 2vrqA1 GLY 236 HA2 0.07 0.24 0.63 -0.51 4.01 4.43 2vrqA1 GLY 236 HA3 0.06 -0.03 0.23 -0.51 4.01 3.76 2vrqA1 LEU 237 H 0.03 0.84 0.26 -0.55 8.37 8.96 2vrqA1 LEU 237 HA 0.05 0.17 0.88 -0.75 4.35 4.69 2vrqA1 LEU 237 HB2 0.03 0.03 -0.18 -0.04 1.64 1.48 2vrqA1 LEU 237 HB3 0.04 0.06 0.05 -0.04 1.64 1.74 2vrqA1 LEU 237 HG 0.07 0.07 -0.12 -0.04 1.64 1.62 2vrqA1 LEU 237 HD13 0.12 0.01 -0.20 -0.04 0.93 0.82 2vrqA1 LEU 237 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.83 2vrqA1 SER 238 H 0.06 0.33 0.18 -0.55 8.46 8.48 2vrqA1 SER 238 HA 0.03 0.33 0.78 -0.75 4.49 4.87 2vrqA1 SER 238 HB2 0.12 -0.05 0.15 -0.04 3.95 4.13 2vrqA1 SER 238 HB3 0.09 0.07 -0.01 -0.04 3.93 4.04 2vrqA1 LEU 239 H 0.09 0.41 0.36 -0.55 8.37 8.68 2vrqA1 LEU 239 HA -0.11 0.14 0.55 -0.75 4.35 4.18 2vrqA1 LEU 239 HB2 -0.17 0.08 -0.15 -0.04 1.64 1.37 2vrqA1 LEU 239 HB3 -0.04 -0.02 -0.10 -0.04 1.64 1.45 2vrqA1 LEU 239 HG -0.01 -0.03 -0.34 -0.04 1.64 1.22 2vrqA1 LEU 239 HD13 -0.43 0.03 -0.01 -0.04 0.93 0.48 2vrqA1 LEU 239 HD23 -0.08 0.00 -0.18 -0.04 0.89 0.60 2vrqA1 HIS 240 H 0.07 0.55 0.27 -0.55 8.41 8.75 2vrqA1 HIS 240 HA 0.04 0.32 1.03 -0.75 4.63 5.26 2vrqA1 HIS 240 HB2 0.22 -0.06 0.15 -0.04 3.26 3.54 2vrqA1 HIS 240 HB3 0.20 -0.01 0.01 -0.04 3.20 3.37 2vrqA1 HIS 240 HD2 0.01 0.16 -0.63 -0.04 6.97 6.46 2vrqA1 HIS 240 HE1 -0.10 -0.09 -0.08 -0.04 7.75 7.43 2vrqA1 TYR 241 H 0.07 0.70 0.21 -0.55 8.29 8.72 2vrqA1 TYR 241 HA 0.12 -0.03 0.54 -0.75 4.56 4.44 2vrqA1 TYR 241 HB2 0.04 0.03 -0.02 -0.04 3.06 3.06 2vrqA1 TYR 241 HB3 0.06 0.03 0.06 -0.04 2.98 3.10 2vrqA1 TYR 241 HD2 0.11 -0.07 0.01 -0.04 7.15 7.16 2vrqA1 TYR 241 HE2 0.20 0.04 -0.03 -0.04 6.85 7.01 2vrqA1 TYR 242 H 0.11 0.09 0.07 -0.55 8.29 8.01 2vrqA1 TYR 242 HA -0.04 0.20 0.84 -0.75 4.56 4.80 2vrqA1 TYR 242 HB2 0.18 -0.07 -0.00 -0.04 3.06 3.12 2vrqA1 TYR 242 HB3 0.21 0.10 -0.18 -0.04 2.98 3.06 2vrqA1 TYR 242 HD2 0.23 0.08 -0.22 -0.04 7.15 7.20 2vrqA1 TYR 242 HE2 0.13 -0.00 -0.14 -0.04 6.85 6.80 2vrqA1 THR 243 H 0.02 0.72 0.23 -0.55 8.28 8.70 2vrqA1 THR 243 HA -0.12 0.12 0.65 -0.75 4.39 4.29 2vrqA1 THR 243 HB -0.02 -0.09 0.00 -0.04 4.32 4.17 2vrqA1 THR 243 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.07 2vrqA1 VAL 244 H 0.02 0.26 0.05 -0.55 8.24 8.03 2vrqA1 VAL 244 HA -0.04 0.28 0.92 -0.75 4.13 4.54 2vrqA1 VAL 244 HB 0.08 -0.02 0.09 -0.04 2.12 2.22 2vrqA1 VAL 244 HG13 -0.16 0.06 -0.14 -0.04 0.97 0.70 2vrqA1 VAL 244 HG23 0.11 0.00 -0.25 -0.04 0.95 0.77 2vrqA1 PRO 245 HA 0.04 -0.02 0.27 -0.51 4.44 4.22 2vrqA1 PRO 245 HB2 0.04 0.22 0.24 -0.04 2.28 2.74 2vrqA1 PRO 245 HB3 0.02 -0.10 0.08 -0.04 2.02 1.98 2vrqA1 PRO 245 HG2 0.22 0.03 0.01 -0.04 2.03 2.25 2vrqA1 PRO 245 HG3 0.10 -0.05 0.01 -0.04 2.03 2.04 2vrqA1 PRO 245 HD2 0.08 0.21 0.22 -0.04 3.68 4.15 2vrqA1 PRO 245 HD3 0.00 0.16 0.08 -0.04 3.65 3.85 2vrqA1 GLY 246 H 0.01 0.41 0.14 -0.55 8.43 8.44 2vrqA1 GLY 246 HA2 0.03 0.08 0.67 -0.51 4.01 4.28 2vrqA1 GLY 246 HA3 0.01 0.11 0.31 -0.51 4.01 3.94 2vrqA1 PRO 247 HA 0.07 0.09 0.41 -0.51 4.44 4.50 2vrqA1 PRO 247 HB2 0.05 -0.16 -0.04 -0.04 2.28 2.09 2vrqA1 PRO 247 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 2vrqA1 PRO 247 HG2 0.01 -0.05 -0.00 -0.04 2.03 1.95 2vrqA1 PRO 247 HG3 0.02 0.05 0.04 -0.04 2.03 2.11 2vrqA1 PRO 247 HD2 0.02 0.18 0.21 -0.04 3.68 4.05 2vrqA1 PRO 247 HD3 0.03 0.12 0.15 -0.04 3.65 3.90 2vrqA1 TRP 248 H 0.23 0.14 0.11 -0.55 7.97 7.90 2vrqA1 TRP 248 HA -0.16 0.14 0.27 -0.75 4.62 4.11 2vrqA1 TRP 248 HB2 -0.12 0.02 0.11 -0.04 3.23 3.20 2vrqA1 TRP 248 HB3 -0.09 -0.03 0.03 -0.04 3.23 3.10 2vrqA1 TRP 248 HD1 -0.09 -0.00 -0.17 -0.04 7.22 6.91 2vrqA1 TRP 248 HE1 -0.15 -0.00 -0.04 -0.04 10.20 9.96 2vrqA1 TRP 248 HE3 -0.26 0.03 -0.03 -0.04 7.59 7.29 2vrqA1 TRP 248 HZ2 -0.79 -0.02 -0.04 -0.04 7.44 6.55 2vrqA1 TRP 248 HZ3 -0.49 0.01 -0.07 -0.04 7.13 6.54 2vrqA1 TRP 248 HH2 -1.84 -0.03 -0.06 -0.04 7.19 5.22 2vrqA1 GLU 249 H 0.12 0.02 -0.32 -0.55 8.60 7.87 2vrqA1 GLU 249 HA 0.04 0.08 0.30 -0.75 4.29 3.95 2vrqA1 GLU 249 HB2 0.04 -0.01 -0.05 -0.04 2.09 2.03 2vrqA1 GLU 249 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 2vrqA1 GLU 249 HG2 0.06 0.03 -0.00 -0.04 2.34 2.39 2vrqA1 GLU 249 HG3 0.10 0.03 -0.01 -0.04 2.34 2.42 2vrqA1 LYS 250 H -0.04 0.35 -0.68 -0.55 8.42 7.50 2vrqA1 LYS 250 HA -0.05 0.07 0.59 -0.75 4.32 4.17 2vrqA1 LYS 250 HB2 -0.00 0.05 -0.24 -0.04 1.87 1.63 2vrqA1 LYS 250 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 2vrqA1 LYS 250 HG2 -0.00 -0.06 -0.08 -0.04 1.46 1.27 2vrqA1 LYS 250 HG3 -0.01 0.02 0.03 -0.04 1.46 1.47 2vrqA1 LYS 250 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 2vrqA1 LYS 250 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2vrqA1 LYS 250 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2vrqA1 LYS 250 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2vrqA1 LYS 251 H -0.13 0.15 -0.04 -0.55 8.42 7.85 2vrqA1 LYS 251 HA -0.08 0.15 0.06 -0.75 4.32 3.70 2vrqA1 LYS 251 HB2 -0.07 -0.13 -0.04 -0.04 1.87 1.59 2vrqA1 LYS 251 HB3 -0.11 0.11 0.09 -0.04 1.79 1.84 2vrqA1 LYS 251 HG2 -0.53 0.01 -0.15 -0.04 1.46 0.75 2vrqA1 LYS 251 HG3 -0.46 0.05 -0.07 -0.04 1.46 0.94 2vrqA1 LYS 251 HD2 -0.34 0.02 -0.44 -0.04 1.69 0.89 2vrqA1 LYS 251 HD3 -0.66 0.15 -0.28 -0.04 1.68 0.85 2vrqA1 LYS 251 HE2 -2.60 -0.06 -0.11 -0.04 2.99 0.18 2vrqA1 LYS 251 HE3 -3.02 -0.08 -0.06 -0.04 2.99 -0.21 2vrqA1 GLY 252 H -0.01 -0.02 -0.25 -0.55 8.43 7.60 2vrqA1 GLY 252 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2vrqA1 GLY 252 HA3 0.01 0.21 0.87 -0.51 4.01 4.59 2vrqA1 PRO 253 HA -0.04 0.17 0.61 -0.51 4.44 4.66 2vrqA1 PRO 253 HB2 -0.04 0.10 0.07 -0.04 2.28 2.37 2vrqA1 PRO 253 HB3 -0.02 0.01 0.05 -0.04 2.02 2.03 2vrqA1 PRO 253 HG2 0.08 -0.05 -0.18 -0.04 2.03 1.84 2vrqA1 PRO 253 HG3 0.02 0.09 -0.07 -0.04 2.03 2.03 2vrqA1 PRO 253 HD2 0.02 0.05 0.18 -0.04 3.68 3.90 2vrqA1 PRO 253 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 2vrqA1 ALA 254 H -0.15 0.17 0.13 -0.55 8.40 8.00 2vrqA1 ALA 254 HA -1.15 0.13 0.46 -0.75 4.34 3.03 2vrqA1 ALA 254 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.24 2vrqA1 THR 255 H -0.10 0.13 -0.06 -0.55 8.28 7.70 2vrqA1 THR 255 HA -0.00 0.19 0.76 -0.75 4.39 4.58 2vrqA1 THR 255 HB -0.23 -0.01 0.08 -0.04 4.32 4.11 2vrqA1 THR 255 HG23 -0.56 0.01 -0.23 -0.04 1.22 0.40 2vrqA1 GLY 256 H -0.33 0.13 0.10 -0.55 8.43 7.78 2vrqA1 GLY 256 HA2 -0.23 0.02 0.29 -0.51 4.01 3.59 2vrqA1 GLY 256 HA3 -0.12 0.09 0.37 -0.51 4.01 3.83 2vrqA1 PHE 257 H -0.71 -0.02 -0.38 -0.55 8.34 6.69 2vrqA1 PHE 257 HA -0.06 0.15 0.54 -0.75 4.62 4.48 2vrqA1 PHE 257 HB2 -0.06 -0.10 0.02 -0.04 3.15 2.97 2vrqA1 PHE 257 HB3 -0.12 0.20 -0.09 -0.04 3.06 3.00 2vrqA1 PHE 257 HD2 -0.11 0.11 -0.49 -0.04 7.28 6.75 2vrqA1 PHE 257 HE2 0.07 0.10 -0.07 -0.04 7.38 7.43 2vrqA1 PHE 257 HZ 0.16 0.19 -0.02 -0.04 7.32 7.60 2vrqA1 THR 258 H 0.17 0.09 0.14 -0.55 8.28 8.13 2vrqA1 THR 258 HA -0.02 0.23 0.52 -0.75 4.39 4.36 2vrqA1 THR 258 HB 0.05 -0.03 0.18 -0.04 4.32 4.48 2vrqA1 THR 258 HG23 0.04 0.06 0.05 -0.04 1.22 1.32 2vrqA1 THR 259 H -0.00 0.22 0.18 -0.55 8.28 8.13 2vrqA1 THR 259 HA -0.24 0.13 0.51 -0.75 4.39 4.04 2vrqA1 THR 259 HB 0.20 0.04 0.08 -0.04 4.32 4.59 2vrqA1 THR 259 HG23 -0.17 0.03 0.08 -0.04 1.22 1.11 2vrqA1 ASP 260 H 0.16 0.10 -0.07 -0.55 8.40 8.04 2vrqA1 ASP 260 HA 0.42 0.10 0.46 -0.75 4.63 4.86 2vrqA1 ASP 260 HB2 0.14 -0.06 0.08 -0.04 2.71 2.83 2vrqA1 ASP 260 HB3 0.16 0.10 -0.02 -0.04 2.70 2.90 2vrqA1 GLU 261 H 0.14 0.02 -0.34 -0.55 8.60 7.88 2vrqA1 GLU 261 HA 0.08 0.10 0.45 -0.75 4.29 4.17 2vrqA1 GLU 261 HB2 0.17 0.05 0.06 -0.04 2.09 2.33 2vrqA1 GLU 261 HB3 -0.06 0.10 0.02 -0.04 1.99 2.01 2vrqA1 GLU 261 HG2 0.05 0.11 -0.00 -0.04 2.34 2.46 2vrqA1 GLU 261 HG3 0.09 -0.13 0.03 -0.04 2.34 2.30 2vrqA1 TRP 262 H 0.21 0.31 -0.25 -0.55 7.97 7.69 2vrqA1 TRP 262 HA -0.23 0.05 0.47 -0.75 4.62 4.16 2vrqA1 TRP 262 HB2 -0.19 -0.02 0.09 -0.04 3.23 3.07 2vrqA1 TRP 262 HB3 -0.57 0.16 0.25 -0.04 3.23 3.02 2vrqA1 TRP 262 HD1 -1.52 -0.03 -0.15 -0.04 7.22 5.48 2vrqA1 TRP 262 HE1 -0.17 0.42 0.11 -0.04 10.20 10.52 2vrqA1 TRP 262 HE3 0.12 -0.02 0.01 -0.04 7.59 7.66 2vrqA1 TRP 262 HZ2 0.07 0.13 -0.13 -0.04 7.44 7.47 2vrqA1 TRP 262 HZ3 0.07 0.09 0.04 -0.04 7.13 7.28 2vrqA1 TRP 262 HH2 0.05 0.07 -0.16 -0.04 7.19 7.11 2vrqA1 TRP 263 H 0.22 0.45 -0.07 -0.55 7.97 8.01 2vrqA1 TRP 263 HA 0.22 0.06 0.27 -0.75 4.62 4.41 2vrqA1 TRP 263 HB2 0.18 0.08 0.16 -0.04 3.23 3.61 2vrqA1 TRP 263 HB3 0.16 0.01 0.02 -0.04 3.23 3.38 2vrqA1 TRP 263 HD1 0.21 -0.06 -0.08 -0.04 7.22 7.25 2vrqA1 TRP 263 HE1 0.26 -0.04 -0.01 -0.04 10.20 10.36 2vrqA1 TRP 263 HE3 0.33 0.06 -0.03 -0.04 7.59 7.91 2vrqA1 TRP 263 HZ2 -0.17 -0.00 0.05 -0.04 7.44 7.28 2vrqA1 TRP 263 HZ3 0.34 0.15 -0.16 -0.04 7.13 7.42 2vrqA1 TRP 263 HH2 -0.04 -0.08 0.08 -0.04 7.19 7.11 2vrqA1 VAL 264 H 0.25 0.56 -0.07 -0.55 8.24 8.43 2vrqA1 VAL 264 HA 0.14 0.04 0.47 -0.75 4.13 4.02 2vrqA1 VAL 264 HB 0.09 -0.01 0.12 -0.04 2.12 2.28 2vrqA1 VAL 264 HG13 0.06 0.02 -0.08 -0.04 0.97 0.94 2vrqA1 VAL 264 HG23 0.13 0.02 0.03 -0.04 0.95 1.10 2vrqA1 THR 265 H -0.01 0.54 -0.23 -0.55 8.28 8.03 2vrqA1 THR 265 HA -0.01 0.01 0.30 -0.75 4.39 3.94 2vrqA1 THR 265 HB -0.27 0.13 0.16 -0.04 4.32 4.30 2vrqA1 THR 265 HG23 -0.10 -0.03 -0.16 -0.04 1.22 0.89 2vrqA1 LEU 266 H -0.14 0.52 -0.11 -0.55 8.37 8.10 2vrqA1 LEU 266 HA -0.09 0.01 0.43 -0.75 4.35 3.94 2vrqA1 LEU 266 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 2vrqA1 LEU 266 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 2vrqA1 LEU 266 HG -0.82 0.16 0.06 -0.04 1.64 1.00 2vrqA1 LEU 266 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.67 2vrqA1 LEU 266 HD23 -0.40 -0.02 -0.10 -0.04 0.89 0.32 2vrqA1 LYS 267 H 0.10 0.52 -0.20 -0.55 8.42 8.29 2vrqA1 LYS 267 HA 0.10 0.06 0.44 -0.75 4.32 4.16 2vrqA1 LYS 267 HB2 0.13 0.06 0.11 -0.04 1.87 2.12 2vrqA1 LYS 267 HB3 0.09 0.06 0.16 -0.04 1.79 2.05 2vrqA1 LYS 267 HG2 0.05 -0.05 -0.03 -0.04 1.46 1.40 2vrqA1 LYS 267 HG3 0.06 -0.04 -0.15 -0.04 1.46 1.29 2vrqA1 LYS 267 HD2 0.07 -0.01 0.05 -0.04 1.69 1.77 2vrqA1 LYS 267 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 2vrqA1 LYS 267 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 2vrqA1 LYS 267 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.92 2vrqA1 LYS 268 H 0.08 0.64 -0.13 -0.55 8.42 8.45 2vrqA1 LYS 268 HA 0.16 0.02 0.47 -0.75 4.32 4.22 2vrqA1 LYS 268 HB2 0.09 0.09 0.07 -0.04 1.87 2.08 2vrqA1 LYS 268 HB3 0.20 -0.09 0.01 -0.04 1.79 1.86 2vrqA1 LYS 268 HG2 0.05 -0.08 0.03 -0.04 1.46 1.41 2vrqA1 LYS 268 HG3 0.06 0.13 0.06 -0.04 1.46 1.68 2vrqA1 LYS 268 HD2 0.06 0.01 -0.17 -0.04 1.69 1.55 2vrqA1 LYS 268 HD3 0.09 -0.11 0.02 -0.04 1.68 1.64 2vrqA1 LYS 268 HE2 0.02 -0.14 0.02 -0.04 2.99 2.85 2vrqA1 LYS 268 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 2vrqA1 ALA 269 H 0.08 0.49 -0.22 -0.55 8.40 8.21 2vrqA1 ALA 269 HA 0.20 -0.02 0.40 -0.75 4.34 4.17 2vrqA1 ALA 269 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2vrqA1 LEU 270 H 0.09 0.50 -0.28 -0.55 8.37 8.14 2vrqA1 LEU 270 HA 0.01 0.04 0.34 -0.75 4.35 3.99 2vrqA1 LEU 270 HB2 0.08 0.18 0.14 -0.04 1.64 2.00 2vrqA1 LEU 270 HB3 0.05 -0.07 0.08 -0.04 1.64 1.67 2vrqA1 LEU 270 HG 0.05 0.21 0.05 -0.04 1.64 1.90 2vrqA1 LEU 270 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 2vrqA1 LEU 270 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 2vrqA1 PHE 271 H 0.26 0.38 -0.49 -0.55 8.34 7.93 2vrqA1 PHE 271 HA -0.03 -0.02 0.47 -0.75 4.62 4.28 2vrqA1 PHE 271 HB2 0.03 0.06 0.15 -0.04 3.15 3.35 2vrqA1 PHE 271 HB3 -0.01 0.24 0.07 -0.04 3.06 3.32 2vrqA1 PHE 271 HD2 -0.28 0.05 0.01 -0.04 7.28 7.02 2vrqA1 PHE 271 HE2 -0.09 -0.03 -0.02 -0.04 7.38 7.20 2vrqA1 PHE 271 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2vrqA1 MET 272 H 0.05 0.57 -0.47 -0.55 8.47 8.07 2vrqA1 MET 272 HA -0.30 -0.05 0.39 -0.75 4.52 3.80 2vrqA1 MET 272 HB2 0.03 0.07 0.12 -0.04 2.15 2.34 2vrqA1 MET 272 HB3 -0.16 0.07 0.05 -0.04 2.03 1.95 2vrqA1 MET 272 HG2 -0.44 0.05 -0.04 -0.04 2.63 2.17 2vrqA1 MET 272 HG3 -0.15 -0.04 -0.18 -0.04 2.56 2.14 2vrqA1 MET 272 HE3 0.17 0.02 0.03 -0.04 2.10 2.28 2vrqA1 ASP 273 H -0.10 0.58 -0.28 -0.55 8.40 8.05 2vrqA1 ASP 273 HA -0.10 0.06 0.37 -0.75 4.63 4.21 2vrqA1 ASP 273 HB2 -0.02 0.03 0.13 -0.04 2.71 2.82 2vrqA1 ASP 273 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 2vrqA1 ARG 274 H -0.16 0.22 -0.09 -0.55 8.46 7.87 2vrqA1 ARG 274 HA -0.09 0.05 0.44 -0.75 4.34 3.99 2vrqA1 ARG 274 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 2vrqA1 ARG 274 HB3 -0.45 0.10 0.14 -0.04 1.80 1.56 2vrqA1 ARG 274 HG2 -0.10 -0.03 -0.22 -0.04 1.67 1.28 2vrqA1 ARG 274 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 2vrqA1 ARG 274 HD2 0.14 0.01 0.01 -0.04 3.22 3.34 2vrqA1 ARG 274 HD3 0.50 0.02 0.01 -0.04 3.22 3.71 2vrqA1 LEU 275 H -0.59 0.52 -0.17 -0.55 8.37 7.58 2vrqA1 LEU 275 HA -0.11 -0.03 0.40 -0.75 4.35 3.86 2vrqA1 LEU 275 HB2 -0.37 0.12 0.12 -0.04 1.64 1.47 2vrqA1 LEU 275 HB3 -0.09 -0.02 -0.07 -0.04 1.64 1.41 2vrqA1 LEU 275 HG -1.52 0.14 -0.02 -0.04 1.64 0.20 2vrqA1 LEU 275 HD13 -0.75 -0.01 -0.10 -0.04 0.93 0.03 2vrqA1 LEU 275 HD23 -0.21 0.02 -0.20 -0.04 0.89 0.46 2vrqA1 VAL 276 H -0.20 0.73 -0.04 -0.55 8.24 8.18 2vrqA1 VAL 276 HA -0.05 -0.03 0.37 -0.75 4.13 3.66 2vrqA1 VAL 276 HB -0.42 0.11 0.12 -0.04 2.12 1.89 2vrqA1 VAL 276 HG13 -0.39 0.00 -0.11 -0.04 0.97 0.43 2vrqA1 VAL 276 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 2vrqA1 THR 277 H -0.21 0.61 -0.22 -0.55 8.28 7.91 2vrqA1 THR 277 HA -0.05 0.04 0.40 -0.75 4.39 4.03 2vrqA1 THR 277 HB -0.06 0.06 0.20 -0.04 4.32 4.47 2vrqA1 THR 277 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 2vrqA1 LYS 278 H -0.11 0.70 -0.04 -0.55 8.42 8.42 2vrqA1 LYS 278 HA -0.18 0.03 0.45 -0.75 4.32 3.86 2vrqA1 LYS 278 HB2 -0.27 0.07 0.16 -0.04 1.87 1.79 2vrqA1 LYS 278 HB3 -0.83 -0.10 0.05 -0.04 1.79 0.86 2vrqA1 LYS 278 HG2 -0.21 -0.04 0.02 -0.04 1.46 1.19 2vrqA1 LYS 278 HG3 -0.15 0.16 0.10 -0.04 1.46 1.54 2vrqA1 LYS 278 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 2vrqA1 LYS 278 HD3 -0.41 -0.06 0.01 -0.04 1.68 1.17 2vrqA1 LYS 278 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.85 2vrqA1 LYS 278 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2vrqA1 HIS 279 H 0.06 0.79 -0.01 -0.55 8.41 8.71 2vrqA1 HIS 279 HA 0.13 -0.05 0.56 -0.75 4.63 4.51 2vrqA1 HIS 279 HB2 0.02 0.15 0.09 -0.04 3.26 3.48 2vrqA1 HIS 279 HB3 0.06 -0.04 -0.02 -0.04 3.20 3.16 2vrqA1 HIS 279 HD2 -0.00 0.05 -0.08 -0.04 6.97 6.89 2vrqA1 HIS 279 HE1 -0.11 -0.06 -0.43 -0.04 7.75 7.11 2vrqA1 SER 280 H 0.04 0.64 -0.21 -0.55 8.46 8.38 2vrqA1 SER 280 HA 0.06 0.01 0.42 -0.75 4.49 4.22 2vrqA1 SER 280 HB2 0.02 0.13 0.17 -0.04 3.95 4.23 2vrqA1 SER 280 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 2vrqA1 ALA 281 H -0.02 0.43 -0.23 -0.55 8.40 8.04 2vrqA1 ALA 281 HA -0.00 0.06 0.44 -0.75 4.34 4.08 2vrqA1 ALA 281 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2vrqA1 ILE 282 H 0.01 0.39 -0.23 -0.55 8.25 7.86 2vrqA1 ILE 282 HA 0.05 0.02 0.49 -0.75 4.18 4.00 2vrqA1 ILE 282 HB 0.12 0.15 0.13 -0.04 1.89 2.25 2vrqA1 ILE 282 HG12 0.04 -0.06 0.02 -0.04 1.49 1.46 2vrqA1 ILE 282 HG13 -0.05 0.09 0.07 -0.04 1.21 1.29 2vrqA1 ILE 282 HG23 0.20 -0.03 -0.21 -0.04 0.93 0.84 2vrqA1 ILE 282 HD13 0.05 -0.02 0.02 -0.04 0.88 0.90 2vrqA1 MET 283 H 0.09 0.51 -0.13 -0.55 8.47 8.39 2vrqA1 MET 283 HA 0.15 -0.03 0.40 -0.75 4.52 4.29 2vrqA1 MET 283 HB2 0.07 0.13 0.11 -0.04 2.15 2.41 2vrqA1 MET 283 HB3 0.07 0.01 0.01 -0.04 2.03 2.08 2vrqA1 MET 283 HG2 0.09 -0.09 -0.03 -0.04 2.63 2.56 2vrqA1 MET 283 HG3 0.11 0.24 0.05 -0.04 2.56 2.92 2vrqA1 MET 283 HE3 0.04 0.04 -0.22 -0.04 2.10 1.91 2vrqA1 ASP 284 H 0.04 0.48 -0.37 -0.55 8.40 8.00 2vrqA1 ASP 284 HA 0.02 0.11 0.15 -0.75 4.63 4.16 2vrqA1 ASP 284 HB2 -0.00 0.15 0.12 -0.04 2.71 2.94 2vrqA1 ASP 284 HB3 -0.01 -0.07 -0.04 -0.04 2.70 2.54 2vrqA1 VAL 285 H -0.01 0.34 -0.35 -0.55 8.24 7.66 2vrqA1 VAL 285 HA -0.14 0.01 0.44 -0.75 4.13 3.69 2vrqA1 VAL 285 HB -0.27 0.16 0.16 -0.04 2.12 2.13 2vrqA1 VAL 285 HG13 -0.53 -0.03 -0.07 -0.04 0.97 0.30 2vrqA1 VAL 285 HG23 -0.09 0.04 0.07 -0.04 0.95 0.93 2vrqA1 TYR 286 H 0.11 0.28 -0.24 -0.55 8.29 7.89 2vrqA1 TYR 286 HA -0.01 0.11 0.65 -0.75 4.56 4.56 2vrqA1 TYR 286 HB2 -0.00 0.03 0.02 -0.04 3.06 3.07 2vrqA1 TYR 286 HB3 -0.01 0.03 0.02 -0.04 2.98 2.97 2vrqA1 TYR 286 HD2 -0.00 0.15 -0.01 -0.04 7.15 7.25 2vrqA1 TYR 286 HE2 -0.00 -0.05 -0.00 -0.04 6.85 6.75 2vrqA1 ASP 287 H 0.07 0.43 -0.24 -0.55 8.40 8.11 2vrqA1 ASP 287 HA 0.03 0.10 0.82 -0.75 4.63 4.82 2vrqA1 ASP 287 HB2 0.05 0.05 -0.13 -0.04 2.71 2.64 2vrqA1 ASP 287 HB3 0.06 0.16 0.11 -0.04 2.70 2.99 2vrqA1 PRO 288 HA -0.00 0.11 0.48 -0.51 4.44 4.52 2vrqA1 PRO 288 HB2 -0.01 -0.03 -0.00 -0.04 2.28 2.19 2vrqA1 PRO 288 HB3 -0.02 0.10 0.13 -0.04 2.02 2.19 2vrqA1 PRO 288 HG2 -0.01 -0.07 0.05 -0.04 2.03 1.96 2vrqA1 PRO 288 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2vrqA1 PRO 288 HD2 0.00 0.13 -0.07 -0.04 3.68 3.71 2vrqA1 PRO 288 HD3 -0.02 0.30 -0.28 -0.04 3.65 3.61 2vrqA1 ASP 289 H 0.00 0.09 -0.23 -0.55 8.40 7.70 2vrqA1 ASP 289 HA 0.00 0.14 0.53 -0.75 4.63 4.54 2vrqA1 ASP 289 HB2 -0.00 -0.05 -0.00 -0.04 2.71 2.61 2vrqA1 ASP 289 HB3 -0.00 0.04 0.09 -0.04 2.70 2.79 2vrqA1 LYS 290 H 0.01 0.38 -0.55 -0.55 8.42 7.71 2vrqA1 LYS 290 HA 0.02 0.07 0.25 -0.75 4.32 3.91 2vrqA1 LYS 290 HB2 0.02 0.14 0.05 -0.04 1.87 2.04 2vrqA1 LYS 290 HB3 0.02 0.06 0.15 -0.04 1.79 1.99 2vrqA1 LYS 290 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.38 2vrqA1 LYS 290 HG3 0.01 0.07 -0.35 -0.04 1.46 1.15 2vrqA1 LYS 290 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 2vrqA1 LYS 290 HD3 0.03 -0.02 -0.15 -0.04 1.68 1.49 2vrqA1 LYS 290 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.87 2vrqA1 LYS 290 HE3 0.01 0.07 -0.02 -0.04 2.99 3.02 2vrqA1 ARG 291 H 0.01 -0.05 -0.23 -0.55 8.46 7.64 2vrqA1 ARG 291 HA 0.02 0.11 0.40 -0.75 4.34 4.12 2vrqA1 ARG 291 HB2 -0.02 -0.05 0.02 -0.04 1.90 1.80 2vrqA1 ARG 291 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.75 2vrqA1 ARG 291 HG2 -0.13 0.06 -0.15 -0.04 1.67 1.41 2vrqA1 ARG 291 HG3 -0.07 -0.02 0.04 -0.04 1.67 1.59 2vrqA1 ARG 291 HD2 -0.16 -0.01 -0.00 -0.04 3.22 3.01 2vrqA1 ARG 291 HD3 -0.07 -0.06 0.00 -0.04 3.22 3.04 2vrqA1 ILE 292 H 0.02 -0.04 -0.16 -0.55 8.25 7.52 2vrqA1 ILE 292 HA 0.11 0.24 0.45 -0.75 4.18 4.23 2vrqA1 ILE 292 HB 0.04 -0.07 -0.02 -0.04 1.89 1.80 2vrqA1 ILE 292 HG12 0.02 0.18 -0.20 -0.04 1.49 1.44 2vrqA1 ILE 292 HG13 -0.00 -0.13 -0.09 -0.04 1.21 0.95 2vrqA1 ILE 292 HG23 0.05 -0.01 -0.44 -0.04 0.93 0.49 2vrqA1 ILE 292 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 2vrqA1 ASP 293 H 0.09 0.52 0.35 -0.55 8.40 8.81 2vrqA1 ASP 293 HA 0.01 0.27 0.56 -0.75 4.63 4.72 2vrqA1 ASP 293 HB2 -0.01 -0.20 0.05 -0.04 2.71 2.51 2vrqA1 ASP 293 HB3 -0.04 -0.07 -0.05 -0.04 2.70 2.50 2vrqA1 LEU 294 H -0.01 0.68 0.25 -0.55 8.37 8.75 2vrqA1 LEU 294 HA -0.01 0.23 0.89 -0.75 4.35 4.71 2vrqA1 LEU 294 HB2 0.00 0.04 -0.01 -0.04 1.64 1.64 2vrqA1 LEU 294 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 2vrqA1 LEU 294 HG -0.06 -0.08 -0.29 -0.04 1.64 1.17 2vrqA1 LEU 294 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 2vrqA1 LEU 294 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 2vrqA1 ILE 295 H -0.02 0.67 0.18 -0.55 8.25 8.53 2vrqA1 ILE 295 HA -0.11 0.32 0.93 -0.75 4.18 4.57 2vrqA1 ILE 295 HB 0.01 -0.08 -0.16 -0.04 1.89 1.62 2vrqA1 ILE 295 HG12 -0.11 0.05 -0.31 -0.04 1.49 1.08 2vrqA1 ILE 295 HG13 -0.04 0.02 -0.59 -0.04 1.21 0.56 2vrqA1 ILE 295 HG23 -0.02 -0.04 -0.32 -0.04 0.93 0.51 2vrqA1 ILE 295 HD13 -0.10 -0.00 -0.26 -0.04 0.88 0.48 2vrqA1 VAL 296 H -0.22 0.60 0.19 -0.55 8.24 8.27 2vrqA1 VAL 296 HA 0.01 0.15 0.80 -0.75 4.13 4.34 2vrqA1 VAL 296 HB -0.49 0.02 0.23 -0.04 2.12 1.83 2vrqA1 VAL 296 HG13 0.13 -0.02 -0.09 -0.04 0.97 0.95 2vrqA1 VAL 296 HG23 -0.16 0.02 -0.09 -0.04 0.95 0.68 2vrqA1 ASP 297 H 0.09 0.23 0.06 -0.55 8.40 8.24 2vrqA1 ASP 297 HA 0.02 0.11 0.20 -0.75 4.63 4.20 2vrqA1 ASP 297 HB2 -0.05 0.01 -0.03 -0.04 2.71 2.60 2vrqA1 ASP 297 HB3 0.14 0.03 -0.25 -0.04 2.70 2.59 2vrqA1 GLU 298 H -0.09 0.26 -0.17 -0.55 8.60 8.06 2vrqA1 GLU 298 HA -0.23 0.27 0.28 -0.75 4.29 3.86 2vrqA1 GLU 298 HB2 -0.99 -0.14 0.09 -0.04 2.09 1.00 2vrqA1 GLU 298 HB3 -0.38 -0.02 -0.02 -0.04 1.99 1.53 2vrqA1 GLU 298 HG2 -0.65 0.17 0.13 -0.04 2.34 1.95 2vrqA1 GLU 298 HG3 -0.95 -0.02 -0.34 -0.04 2.34 0.99 2vrqA1 TRP 299 H -0.28 0.40 0.22 -0.55 7.97 7.77 2vrqA1 TRP 299 HA -0.40 0.22 0.41 -0.75 4.62 4.09 2vrqA1 TRP 299 HB2 0.01 0.02 0.20 -0.04 3.23 3.42 2vrqA1 TRP 299 HB3 0.02 0.04 -0.07 -0.04 3.23 3.18 2vrqA1 TRP 299 HD1 -0.01 0.12 -0.28 -0.04 7.22 7.01 2vrqA1 TRP 299 HE1 0.10 0.09 -0.37 -0.04 10.20 9.98 2vrqA1 TRP 299 HE3 -0.01 -0.07 -0.07 -0.04 7.59 7.39 2vrqA1 TRP 299 HZ2 0.24 0.14 -0.11 -0.04 7.44 7.67 2vrqA1 TRP 299 HZ3 -0.05 -0.02 -0.16 -0.04 7.13 6.86 2vrqA1 TRP 299 HH2 -0.03 0.03 -0.02 -0.04 7.19 7.12 2vrqA1 GLY 300 H 0.23 0.25 0.27 -0.55 8.43 8.63 2vrqA1 GLY 300 HA2 -0.03 0.06 0.35 -0.51 4.01 3.88 2vrqA1 GLY 300 HA3 -0.27 0.21 0.94 -0.51 4.01 4.38 2vrqA1 THR 301 H -0.12 0.13 0.20 -0.55 8.28 7.95 2vrqA1 THR 301 HA -0.10 0.23 0.74 -0.75 4.39 4.51 2vrqA1 THR 301 HB -0.87 0.06 -0.00 -0.04 4.32 3.46 2vrqA1 THR 301 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.12 2vrqA1 TRP 302 H -0.19 0.66 0.22 -0.55 7.97 8.10 2vrqA1 TRP 302 HA -0.35 0.08 0.73 -0.75 4.62 4.32 2vrqA1 TRP 302 HB2 -0.22 -0.02 -0.23 -0.04 3.23 2.72 2vrqA1 TRP 302 HB3 -0.25 -0.01 0.01 -0.04 3.23 2.93 2vrqA1 TRP 302 HD1 -0.30 0.27 -0.30 -0.04 7.22 6.85 2vrqA1 TRP 302 HE1 -0.22 0.00 -0.04 -0.04 10.20 9.90 2vrqA1 TRP 302 HE3 -1.28 -0.01 -0.12 -0.04 7.59 6.14 2vrqA1 TRP 302 HZ2 0.24 0.02 -0.03 -0.04 7.44 7.62 2vrqA1 TRP 302 HZ3 -0.38 -0.07 -0.07 -0.04 7.13 6.56 2vrqA1 TRP 302 HH2 0.38 -0.06 -0.04 -0.04 7.19 7.42 2vrqA1 TYR 303 H -0.04 0.14 -0.01 -0.55 8.29 7.82 2vrqA1 TYR 303 HA -0.01 0.19 0.78 -0.75 4.56 4.76 2vrqA1 TYR 303 HB2 -0.03 0.03 -0.09 -0.04 3.06 2.92 2vrqA1 TYR 303 HB3 -0.03 0.17 -0.01 -0.04 2.98 3.07 2vrqA1 TYR 303 HD2 -0.08 0.07 -0.19 -0.04 7.15 6.92 2vrqA1 TYR 303 HE2 -0.13 0.01 -0.08 -0.04 6.85 6.61 2vrqA1 ASP 304 H 0.10 0.59 0.18 -0.55 8.40 8.73 2vrqA1 ASP 304 HA 0.04 0.04 0.60 -0.75 4.63 4.56 2vrqA1 ASP 304 HB2 0.02 -0.01 -0.02 -0.04 2.71 2.66 2vrqA1 ASP 304 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 2vrqA1 VAL 305 H 0.07 0.04 0.10 -0.55 8.24 7.90 2vrqA1 VAL 305 HA 0.05 0.17 0.31 -0.75 4.13 3.91 2vrqA1 VAL 305 HB 0.11 0.03 0.06 -0.04 2.12 2.28 2vrqA1 VAL 305 HG13 0.10 -0.03 0.02 -0.04 0.97 1.01 2vrqA1 VAL 305 HG23 0.06 0.01 -0.27 -0.04 0.95 0.71 2vrqA1 GLU 306 H 0.10 0.50 0.24 -0.55 8.60 8.90 2vrqA1 GLU 306 HA 0.03 0.03 0.46 -0.75 4.29 4.05 2vrqA1 GLU 306 HB2 0.24 -0.02 0.04 -0.04 2.09 2.31 2vrqA1 GLU 306 HB3 0.11 0.06 0.01 -0.04 1.99 2.13 2vrqA1 GLU 306 HG2 -0.02 0.07 -0.07 -0.04 2.34 2.28 2vrqA1 GLU 306 HG3 0.10 0.01 -0.06 -0.04 2.34 2.35 2vrqA1 PRO 307 HA 0.02 0.01 0.38 -0.51 4.44 4.34 2vrqA1 PRO 307 HB2 0.02 0.02 0.06 -0.04 2.28 2.33 2vrqA1 PRO 307 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2vrqA1 PRO 307 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2vrqA1 PRO 307 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2vrqA1 PRO 307 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 2vrqA1 PRO 307 HD3 0.01 0.13 0.24 -0.04 3.65 3.99 2vrqA1 GLY 308 H 0.01 0.13 0.17 -0.55 8.43 8.20 2vrqA1 GLY 308 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 2vrqA1 GLY 308 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 2vrqA1 THR 309 H 0.02 0.45 -0.29 -0.55 8.28 7.91 2vrqA1 THR 309 HA -0.04 0.15 0.79 -0.75 4.39 4.53 2vrqA1 THR 309 HB 0.01 -0.12 0.10 -0.04 4.32 4.27 2vrqA1 THR 309 HG23 0.05 0.03 -0.16 -0.04 1.22 1.11 2vrqA1 ASN 310 H -0.15 0.11 0.15 -0.55 8.53 8.10 2vrqA1 ASN 310 HA -0.09 0.19 0.48 -0.75 4.76 4.58 2vrqA1 ASN 310 HB2 -0.43 0.10 0.16 -0.04 2.88 2.67 2vrqA1 ASN 310 HB3 -0.66 -0.07 0.20 -0.04 2.79 2.21 2vrqA1 ASN 310 HD21 -0.16 0.06 0.06 -0.04 7.03 6.94 2vrqA1 ASN 310 HD22 -0.61 0.05 0.05 -0.04 7.74 7.19 2vrqA1 PRO 311 HA 0.11 0.07 0.42 -0.51 4.44 4.54 2vrqA1 PRO 311 HB2 0.12 0.05 0.06 -0.04 2.28 2.46 2vrqA1 PRO 311 HB3 0.07 0.05 0.14 -0.04 2.02 2.24 2vrqA1 PRO 311 HG2 0.07 0.00 0.11 -0.04 2.03 2.17 2vrqA1 PRO 311 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 2vrqA1 PRO 311 HD2 -0.00 0.06 0.27 -0.04 3.68 3.96 2vrqA1 PRO 311 HD3 0.01 0.33 0.26 -0.04 3.65 4.21 2vrqA1 GLY 312 H 0.13 0.10 -0.31 -0.55 8.43 7.81 2vrqA1 GLY 312 HA2 0.44 0.17 0.53 -0.51 4.01 4.64 2vrqA1 GLY 312 HA3 0.36 -0.04 0.27 -0.51 4.01 4.09 2vrqA1 PHE 313 H 0.33 0.41 -0.33 -0.55 8.34 8.20 2vrqA1 PHE 313 HA 0.02 0.09 0.68 -0.75 4.62 4.66 2vrqA1 PHE 313 HB2 0.04 0.11 0.14 -0.04 3.15 3.40 2vrqA1 PHE 313 HB3 -0.00 0.01 0.13 -0.04 3.06 3.15 2vrqA1 PHE 313 HD2 0.05 -0.06 -0.31 -0.04 7.28 6.92 2vrqA1 PHE 313 HE2 0.04 0.06 -0.01 -0.04 7.38 7.43 2vrqA1 PHE 313 HZ 0.03 0.03 0.02 -0.04 7.32 7.36 2vrqA1 LEU 314 H 0.18 0.23 -0.21 -0.55 8.37 8.02 2vrqA1 LEU 314 HA -0.00 0.07 0.26 -0.75 4.35 3.92 2vrqA1 LEU 314 HB2 -0.37 0.12 -0.16 -0.04 1.64 1.19 2vrqA1 LEU 314 HB3 -0.50 -0.06 0.16 -0.04 1.64 1.20 2vrqA1 LEU 314 HG -0.13 0.04 -0.38 -0.04 1.64 1.14 2vrqA1 LEU 314 HD13 -0.89 -0.02 -0.10 -0.04 0.93 -0.12 2vrqA1 LEU 314 HD23 0.26 0.04 0.01 -0.04 0.89 1.17 2vrqA1 TYR 315 H 0.19 -0.01 -0.29 -0.55 8.29 7.63 2vrqA1 TYR 315 HA -0.07 0.26 0.64 -0.75 4.56 4.63 2vrqA1 TYR 315 HB2 0.04 0.05 0.10 -0.04 3.06 3.21 2vrqA1 TYR 315 HB3 0.03 -0.12 0.13 -0.04 2.98 2.98 2vrqA1 TYR 315 HD2 0.00 0.06 0.01 -0.04 7.15 7.18 2vrqA1 TYR 315 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.80 2vrqA1 GLN 316 H -0.42 0.38 0.19 -0.55 8.47 8.07 2vrqA1 GLN 316 HA -0.15 -0.00 0.83 -0.75 4.36 4.28 2vrqA1 GLN 316 HB2 0.07 -0.06 0.01 -0.04 2.15 2.14 2vrqA1 GLN 316 HB3 -0.05 0.01 -0.30 -0.04 2.02 1.65 2vrqA1 GLN 316 HG2 -0.21 0.08 0.06 -0.04 2.40 2.29 2vrqA1 GLN 316 HG3 -0.06 0.22 -0.22 -0.04 2.39 2.29 2vrqA1 GLN 316 HE21 -0.43 0.08 -0.41 -0.04 6.97 6.18 2vrqA1 GLN 316 HE22 -0.13 0.07 -0.31 -0.04 7.69 7.28 2vrqA1 GLN 317 H -0.14 0.00 0.09 -0.55 8.47 7.87 2vrqA1 GLN 317 HA -0.22 0.15 0.48 -0.75 4.36 4.02 2vrqA1 GLN 317 HB2 -0.16 -0.01 0.05 -0.04 2.15 1.99 2vrqA1 GLN 317 HB3 -0.19 -0.08 -0.06 -0.04 2.02 1.64 2vrqA1 GLN 317 HG2 -0.44 -0.01 -0.06 -0.04 2.40 1.85 2vrqA1 GLN 317 HG3 -0.25 -0.00 -0.09 -0.04 2.39 2.01 2vrqA1 GLN 317 HE21 -0.05 0.12 0.07 -0.04 6.97 7.06 2vrqA1 GLN 317 HE22 -0.00 -0.09 -0.01 -0.04 7.69 7.55 2vrqA1 ASN 318 H -0.07 0.23 0.09 -0.55 8.53 8.23 2vrqA1 ASN 318 HA 0.02 0.10 0.83 -0.75 4.76 4.96 2vrqA1 ASN 318 HB2 -0.08 0.15 -0.25 -0.04 2.88 2.66 2vrqA1 ASN 318 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.80 2vrqA1 ASN 318 HD21 -0.04 -0.00 -0.17 -0.04 7.03 6.78 2vrqA1 ASN 318 HD22 -0.08 0.05 -0.06 -0.04 7.74 7.62 2vrqA1 SER 319 H 0.07 0.07 0.18 -0.55 8.46 8.23 2vrqA1 SER 319 HA 0.13 0.40 1.07 -0.75 4.49 5.33 2vrqA1 SER 319 HB2 0.19 0.02 -0.24 -0.04 3.95 3.88 2vrqA1 SER 319 HB3 0.11 0.07 -0.17 -0.04 3.93 3.90 2vrqA1 ILE 320 H 0.17 0.50 0.15 -0.55 8.25 8.51 2vrqA1 ILE 320 HA 0.13 0.05 0.35 -0.75 4.18 3.95 2vrqA1 ILE 320 HB 0.14 0.04 0.06 -0.04 1.89 2.09 2vrqA1 ILE 320 HG12 0.18 0.18 -0.01 -0.04 1.49 1.80 2vrqA1 ILE 320 HG13 0.23 -0.09 -0.09 -0.04 1.21 1.22 2vrqA1 ILE 320 HG23 0.31 -0.01 -0.05 -0.04 0.93 1.14 2vrqA1 ILE 320 HD13 0.10 0.03 -0.15 -0.04 0.88 0.82 2vrqA1 ARG 321 H 0.28 0.13 -0.27 -0.55 8.46 8.05 2vrqA1 ARG 321 HA -0.42 0.11 0.45 -0.75 4.34 3.72 2vrqA1 ARG 321 HB2 0.22 0.11 0.11 -0.04 1.90 2.30 2vrqA1 ARG 321 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.69 2vrqA1 ARG 321 HG2 -0.34 -0.02 -0.24 -0.04 1.67 1.03 2vrqA1 ARG 321 HG3 -0.93 0.02 0.04 -0.04 1.67 0.76 2vrqA1 ARG 321 HD2 -0.47 0.04 -0.04 -0.04 3.22 2.71 2vrqA1 ARG 321 HD3 -0.72 -0.05 -0.06 -0.04 3.22 2.34 2vrqA1 ASP 322 H 0.04 0.13 -0.16 -0.55 8.40 7.86 2vrqA1 ASP 322 HA -0.01 0.04 0.49 -0.75 4.63 4.39 2vrqA1 ASP 322 HB2 0.04 0.12 0.12 -0.04 2.71 2.94 2vrqA1 ASP 322 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2vrqA1 ALA 323 H 0.04 0.35 -0.24 -0.55 8.40 8.01 2vrqA1 ALA 323 HA 0.01 0.03 0.29 -0.75 4.34 3.92 2vrqA1 ALA 323 HB3 0.05 0.04 -0.07 -0.04 1.41 1.38 2vrqA1 LEU 324 H -0.03 0.48 -0.28 -0.55 8.37 7.99 2vrqA1 LEU 324 HA -0.04 0.05 0.42 -0.75 4.35 4.03 2vrqA1 LEU 324 HB2 -0.21 0.08 0.12 -0.04 1.64 1.59 2vrqA1 LEU 324 HB3 -0.11 -0.04 -0.08 -0.04 1.64 1.37 2vrqA1 LEU 324 HG 0.09 0.00 -0.18 -0.04 1.64 1.51 2vrqA1 LEU 324 HD13 0.36 -0.02 -0.10 -0.04 0.93 1.13 2vrqA1 LEU 324 HD23 0.09 0.01 -0.17 -0.04 0.89 0.77 2vrqA1 VAL 325 H -0.10 0.52 -0.09 -0.55 8.24 8.02 2vrqA1 VAL 325 HA -0.05 0.02 0.43 -0.75 4.13 3.77 2vrqA1 VAL 325 HB 0.00 0.09 0.15 -0.04 2.12 2.33 2vrqA1 VAL 325 HG13 0.13 -0.03 -0.12 -0.04 0.97 0.91 2vrqA1 VAL 325 HG23 -0.10 0.04 -0.03 -0.04 0.95 0.82 2vrqA1 ALA 326 H 0.02 0.56 -0.28 -0.55 8.40 8.16 2vrqA1 ALA 326 HA 0.42 -0.01 0.30 -0.75 4.34 4.30 2vrqA1 ALA 326 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2vrqA1 GLY 327 H -0.16 0.68 -0.04 -0.55 8.43 8.36 2vrqA1 GLY 327 HA2 -0.40 0.04 0.32 -0.51 4.01 3.47 2vrqA1 GLY 327 HA3 -0.25 0.06 0.25 -0.51 4.01 3.56 2vrqA1 ALA 328 H -0.14 0.68 -0.17 -0.55 8.40 8.22 2vrqA1 ALA 328 HA -0.19 0.01 0.34 -0.75 4.34 3.75 2vrqA1 ALA 328 HB3 -0.07 0.00 0.01 -0.04 1.41 1.31 2vrqA1 THR 329 H -0.22 0.54 -0.26 -0.55 8.28 7.79 2vrqA1 THR 329 HA -0.49 0.01 0.45 -0.75 4.39 3.61 2vrqA1 THR 329 HB -0.66 0.11 0.10 -0.04 4.32 3.83 2vrqA1 THR 329 HG23 -1.61 -0.03 -0.11 -0.04 1.22 -0.57 2vrqA1 LEU 330 H -0.39 0.66 -0.11 -0.55 8.37 7.98 2vrqA1 LEU 330 HA -0.39 0.02 0.42 -0.75 4.35 3.64 2vrqA1 LEU 330 HB2 -0.08 0.09 0.06 -0.04 1.64 1.67 2vrqA1 LEU 330 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.37 2vrqA1 LEU 330 HG -0.19 0.04 0.01 -0.04 1.64 1.46 2vrqA1 LEU 330 HD13 -0.51 -0.02 -0.21 -0.04 0.93 0.15 2vrqA1 LEU 330 HD23 -0.40 -0.01 -0.11 -0.04 0.89 0.32 2vrqA1 HIS 331 H -0.23 0.46 -0.37 -0.55 8.41 7.72 2vrqA1 HIS 331 HA -0.58 0.02 0.36 -0.75 4.63 3.68 2vrqA1 HIS 331 HB2 -0.14 0.15 0.06 -0.04 3.26 3.29 2vrqA1 HIS 331 HB3 -0.13 -0.04 -0.13 -0.04 3.20 2.85 2vrqA1 HIS 331 HD2 -0.44 -0.03 -0.20 -0.04 6.97 6.25 2vrqA1 HIS 331 HE1 0.03 0.10 -0.35 -0.04 7.75 7.49 2vrqA1 ILE 332 H -0.25 0.37 -0.29 -0.55 8.25 7.52 2vrqA1 ILE 332 HA -0.02 0.01 0.52 -0.75 4.18 3.93 2vrqA1 ILE 332 HB -0.46 0.16 0.18 -0.04 1.89 1.73 2vrqA1 ILE 332 HG12 -0.04 -0.06 0.05 -0.04 1.49 1.40 2vrqA1 ILE 332 HG13 -0.10 0.11 0.06 -0.04 1.21 1.24 2vrqA1 ILE 332 HG23 -0.06 -0.04 -0.24 -0.04 0.93 0.54 2vrqA1 ILE 332 HD13 -0.13 -0.05 -0.02 -0.04 0.88 0.64 2vrqA1 PHE 333 H -0.54 0.57 -0.10 -0.55 8.34 7.72 2vrqA1 PHE 333 HA -0.03 -0.04 0.36 -0.75 4.62 4.16 2vrqA1 PHE 333 HB2 -0.15 0.15 0.05 -0.04 3.15 3.16 2vrqA1 PHE 333 HB3 -0.08 -0.02 -0.09 -0.04 3.06 2.83 2vrqA1 PHE 333 HD2 -0.29 0.02 -0.08 -0.04 7.28 6.88 2vrqA1 PHE 333 HE2 -0.91 -0.04 -0.10 -0.04 7.38 6.28 2vrqA1 PHE 333 HZ -1.07 -0.07 -0.06 -0.04 7.32 6.07 2vrqA1 HIS 334 H 0.08 0.53 -0.27 -0.55 8.41 8.21 2vrqA1 HIS 334 HA 0.01 0.00 0.34 -0.75 4.63 4.23 2vrqA1 HIS 334 HB2 -0.09 0.19 0.14 -0.04 3.26 3.46 2vrqA1 HIS 334 HB3 -0.11 -0.07 -0.05 -0.04 3.20 2.93 2vrqA1 HIS 334 HD2 0.05 -0.06 -0.11 -0.04 6.97 6.80 2vrqA1 HIS 334 HE1 -1.15 -0.03 -0.15 -0.04 7.75 6.37 2vrqA1 ARG 335 H 0.04 0.49 -0.20 -0.55 8.46 8.24 2vrqA1 ARG 335 HA -0.07 -0.00 0.39 -0.75 4.34 3.90 2vrqA1 ARG 335 HB2 -0.21 0.07 0.08 -0.04 1.90 1.80 2vrqA1 ARG 335 HB3 -0.21 -0.09 0.11 -0.04 1.80 1.58 2vrqA1 ARG 335 HG2 -0.03 0.45 0.23 -0.04 1.67 2.28 2vrqA1 ARG 335 HG3 -0.04 -0.13 0.05 -0.04 1.67 1.51 2vrqA1 ARG 335 HD2 -0.06 -0.07 0.06 -0.04 3.22 3.11 2vrqA1 ARG 335 HD3 -0.07 -0.02 0.06 -0.04 3.22 3.16 2vrqA1 HIS 336 H 0.13 0.42 -0.46 -0.55 8.41 7.96 2vrqA1 HIS 336 HA 0.02 0.14 0.91 -0.75 4.63 4.95 2vrqA1 HIS 336 HB2 0.06 0.08 0.10 -0.04 3.26 3.47 2vrqA1 HIS 336 HB3 0.03 -0.13 0.21 -0.04 3.20 3.26 2vrqA1 HIS 336 HD2 -0.01 0.26 -0.04 -0.04 6.97 7.13 2vrqA1 HIS 336 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 2vrqA1 CYS 337 H 0.04 0.45 -0.30 -0.55 8.50 8.14 2vrqA1 CYS 337 HA 0.05 0.24 0.40 -0.75 4.58 4.51 2vrqA1 CYS 337 HB2 0.02 -0.05 0.23 -0.04 2.97 3.13 2vrqA1 CYS 337 HB3 0.05 0.04 0.17 -0.04 2.97 3.19 2vrqA1 ASP 338 H 0.03 0.05 -0.46 -0.55 8.40 7.48 2vrqA1 ASP 338 HA 0.01 0.11 0.61 -0.75 4.63 4.61 2vrqA1 ASP 338 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2vrqA1 ASP 338 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 2vrqA1 ARG 339 H 0.05 0.32 -0.13 -0.55 8.46 8.15 2vrqA1 ARG 339 HA 0.02 0.29 0.90 -0.75 4.34 4.80 2vrqA1 ARG 339 HB2 0.04 0.03 -0.09 -0.04 1.90 1.84 2vrqA1 ARG 339 HB3 0.06 -0.01 0.10 -0.04 1.80 1.91 2vrqA1 ARG 339 HG2 0.03 -0.08 -0.02 -0.04 1.67 1.57 2vrqA1 ARG 339 HG3 0.02 -0.11 -0.21 -0.04 1.67 1.33 2vrqA1 ARG 339 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 2vrqA1 ARG 339 HD3 0.03 0.19 0.10 -0.04 3.22 3.50 2vrqA1 VAL 340 H 0.05 0.60 0.28 -0.55 8.24 8.63 2vrqA1 VAL 340 HA -0.06 0.17 0.77 -0.75 4.13 4.26 2vrqA1 VAL 340 HB 0.04 0.13 0.07 -0.04 2.12 2.31 2vrqA1 VAL 340 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.42 2vrqA1 VAL 340 HG23 -0.00 -0.03 0.01 -0.04 0.95 0.89 2vrqA1 ARG 341 H -0.09 0.29 0.30 -0.55 8.46 8.42 2vrqA1 ARG 341 HA -0.04 0.20 0.90 -0.75 4.34 4.65 2vrqA1 ARG 341 HB2 -0.06 -0.02 -0.00 -0.04 1.90 1.78 2vrqA1 ARG 341 HB3 -0.04 -0.09 0.09 -0.04 1.80 1.72 2vrqA1 ARG 341 HG2 -0.01 0.03 -0.12 -0.04 1.67 1.54 2vrqA1 ARG 341 HG3 -0.01 0.02 -0.75 -0.04 1.67 0.89 2vrqA1 ARG 341 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2vrqA1 ARG 341 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.04 2vrqA1 MET 342 H -0.16 0.24 0.14 -0.55 8.47 8.15 2vrqA1 MET 342 HA -0.12 0.08 -0.29 -0.75 4.52 3.44 2vrqA1 MET 342 HB2 -0.25 0.11 -0.11 -0.04 2.15 1.86 2vrqA1 MET 342 HB3 -0.19 -0.12 -0.16 -0.04 2.03 1.52 2vrqA1 MET 342 HG2 -0.08 -0.11 -0.49 -0.04 2.63 1.92 2vrqA1 MET 342 HG3 -0.11 0.29 -0.03 -0.04 2.56 2.68 2vrqA1 MET 342 HE3 -1.00 0.02 -0.09 -0.04 2.10 0.98 2vrqA1 ALA 343 H -0.09 0.68 0.23 -0.55 8.40 8.68 2vrqA1 ALA 343 HA -0.13 0.02 0.32 -0.75 4.34 3.80 2vrqA1 ALA 343 HB3 -0.58 0.07 0.02 -0.04 1.41 0.88 2vrqA1 ASN 344 H 0.29 0.52 0.01 -0.55 8.53 8.81 2vrqA1 ASN 344 HA 0.04 0.33 0.34 -0.75 4.76 4.72 2vrqA1 ASN 344 HB2 -0.04 0.04 -0.10 -0.04 2.88 2.74 2vrqA1 ASN 344 HB3 0.05 0.00 -0.43 -0.04 2.79 2.37 2vrqA1 ASN 344 HD21 0.18 -0.05 -0.25 -0.04 7.03 6.87 2vrqA1 ASN 344 HD22 0.12 0.25 -0.12 -0.04 7.74 7.95 2vrqA1 ILE 345 H -0.26 0.55 0.08 -0.55 8.25 8.08 2vrqA1 ILE 345 HA -1.50 0.03 0.41 -0.75 4.18 2.37 2vrqA1 ILE 345 HB -0.91 0.04 -0.00 -0.04 1.89 0.98 2vrqA1 ILE 345 HG12 -0.66 0.10 -0.10 -0.04 1.49 0.79 2vrqA1 ILE 345 HG13 -1.78 -0.06 -0.05 -0.04 1.21 -0.73 2vrqA1 ILE 345 HG23 -0.56 0.04 -0.06 -0.04 0.93 0.31 2vrqA1 ILE 345 HD13 -0.43 -0.02 -0.04 -0.04 0.88 0.35 2vrqA1 ALA 346 H -0.49 0.78 0.36 -0.55 8.40 8.50 2vrqA1 ALA 346 HA 0.11 0.00 0.32 -0.75 4.34 4.01 2vrqA1 ALA 346 HB3 0.06 -0.06 0.08 -0.04 1.41 1.46 2vrqA1 GLN 347 H -0.21 0.47 0.43 -0.55 8.47 8.61 2vrqA1 GLN 347 HA -0.43 0.40 0.67 -0.75 4.36 4.24 2vrqA1 GLN 347 HB2 -0.43 0.25 -0.36 -0.04 2.15 1.57 2vrqA1 GLN 347 HB3 -0.50 -0.10 -0.01 -0.04 2.02 1.37 2vrqA1 GLN 347 HG2 -1.08 0.08 -0.07 -0.04 2.40 1.29 2vrqA1 GLN 347 HG3 -0.49 -0.01 -0.30 -0.04 2.39 1.54 2vrqA1 GLN 347 HE21 -0.62 -0.10 -0.11 -0.04 6.97 6.09 2vrqA1 GLN 347 HE22 -0.44 0.03 -0.13 -0.04 7.69 7.11 2vrqA1 LEU 348 H -0.28 0.26 0.30 -0.55 8.37 8.10 2vrqA1 LEU 348 HA -0.17 0.05 0.27 -0.75 4.35 3.74 2vrqA1 LEU 348 HB2 -0.13 -0.03 0.02 -0.04 1.64 1.45 2vrqA1 LEU 348 HB3 -0.19 -0.02 0.10 -0.04 1.64 1.49 2vrqA1 LEU 348 HG -0.18 0.01 -0.12 -0.04 1.64 1.30 2vrqA1 LEU 348 HD13 -0.34 -0.00 -0.00 -0.04 0.93 0.55 2vrqA1 LEU 348 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.63 2vrqA1 VAL 349 H -0.23 0.09 -0.02 -0.55 8.24 7.54 2vrqA1 VAL 349 HA -0.12 0.32 1.12 -0.75 4.13 4.70 2vrqA1 VAL 349 HB -0.16 0.03 0.10 -0.04 2.12 2.05 2vrqA1 VAL 349 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 2vrqA1 VAL 349 HG23 -0.14 0.02 -0.23 -0.04 0.95 0.57 2vrqA1 ASN 350 H -0.04 0.51 0.33 -0.55 8.53 8.78 2vrqA1 ASN 350 HA 0.13 -0.00 0.41 -0.75 4.76 4.54 2vrqA1 ASN 350 HB2 -0.06 0.18 -0.48 -0.04 2.88 2.48 2vrqA1 ASN 350 HB3 0.12 -0.11 0.17 -0.04 2.79 2.93 2vrqA1 ASN 350 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 2vrqA1 ASN 350 HD22 -0.06 0.44 -0.05 -0.04 7.74 8.03 2vrqA1 VAL 351 H -0.19 0.18 -0.69 -0.55 8.24 6.99 2vrqA1 VAL 351 HA -0.22 0.25 0.89 -0.75 4.13 4.29 2vrqA1 VAL 351 HB -0.37 -0.09 -0.07 -0.04 2.12 1.55 2vrqA1 VAL 351 HG13 -0.54 -0.03 -0.23 -0.04 0.97 0.13 2vrqA1 VAL 351 HG23 -0.31 0.06 -0.19 -0.04 0.95 0.47 2vrqA1 LEU 352 H -0.36 0.56 0.26 -0.55 8.37 8.29 2vrqA1 LEU 352 HA -0.41 -0.03 0.38 -0.75 4.35 3.53 2vrqA1 LEU 352 HB2 -0.40 0.24 -0.14 -0.04 1.64 1.30 2vrqA1 LEU 352 HB3 -0.37 0.03 0.26 -0.04 1.64 1.53 2vrqA1 LEU 352 HG -0.77 -0.07 -0.07 -0.04 1.64 0.69 2vrqA1 LEU 352 HD13 -0.87 -0.03 -0.10 -0.04 0.93 -0.11 2vrqA1 LEU 352 HD23 -1.47 0.01 0.08 -0.04 0.89 -0.53 2vrqA1 GLN 353 H -0.26 0.27 0.28 -0.55 8.47 8.21 2vrqA1 GLN 353 HA -0.16 0.05 0.51 -0.75 4.36 4.00 2vrqA1 GLN 353 HB2 -0.20 -0.07 0.23 -0.04 2.15 2.08 2vrqA1 GLN 353 HB3 -0.27 0.04 0.29 -0.04 2.02 2.04 2vrqA1 GLN 353 HG2 -0.11 0.08 -0.08 -0.04 2.40 2.24 2vrqA1 GLN 353 HG3 -0.08 -0.04 0.03 -0.04 2.39 2.26 2vrqA1 GLN 353 HE21 0.04 0.08 0.03 -0.04 6.97 7.07 2vrqA1 GLN 353 HE22 0.00 -0.05 -0.10 -0.04 7.69 7.50 2vrqA1 SER 354 H -0.17 0.28 0.05 -0.55 8.46 8.07 2vrqA1 SER 354 HA -0.18 0.34 0.32 -0.75 4.49 4.22 2vrqA1 SER 354 HB2 -0.14 -0.10 -0.03 -0.04 3.95 3.65 2vrqA1 SER 354 HB3 -0.14 0.07 0.06 -0.04 3.93 3.88 2vrqA1 VAL 355 H -0.15 0.37 0.27 -0.55 8.24 8.18 2vrqA1 VAL 355 HA -0.01 -0.10 0.74 -0.75 4.13 4.00 2vrqA1 VAL 355 HB 0.18 -0.05 0.13 -0.04 2.12 2.34 2vrqA1 VAL 355 HG13 -0.19 0.02 -0.11 -0.04 0.97 0.65 2vrqA1 VAL 355 HG23 -0.17 0.04 0.09 -0.04 0.95 0.86 2vrqA1 ILE 356 H -0.10 0.34 0.16 -0.55 8.25 8.10 2vrqA1 ILE 356 HA -0.10 0.28 1.09 -0.75 4.18 4.69 2vrqA1 ILE 356 HB -0.09 0.01 0.07 -0.04 1.89 1.84 2vrqA1 ILE 356 HG12 -0.21 0.05 -0.01 -0.04 1.49 1.28 2vrqA1 ILE 356 HG13 -0.11 -0.06 -0.52 -0.04 1.21 0.49 2vrqA1 ILE 356 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.68 2vrqA1 ILE 356 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.67 2vrqA1 LEU 357 H -0.02 0.52 0.32 -0.55 8.37 8.66 2vrqA1 LEU 357 HA 0.10 0.02 0.88 -0.75 4.35 4.59 2vrqA1 LEU 357 HB2 0.00 -0.04 -0.01 -0.04 1.64 1.55 2vrqA1 LEU 357 HB3 0.34 0.03 0.05 -0.04 1.64 2.01 2vrqA1 LEU 357 HG -0.08 -0.02 -0.29 -0.04 1.64 1.21 2vrqA1 LEU 357 HD13 -0.15 -0.00 -0.07 -0.04 0.93 0.67 2vrqA1 LEU 357 HD23 -0.12 0.06 -0.03 -0.04 0.89 0.76 2vrqA1 THR 358 H 0.18 0.19 0.19 -0.55 8.28 8.29 2vrqA1 THR 358 HA 0.18 0.24 1.09 -0.75 4.39 5.14 2vrqA1 THR 358 HB -0.05 0.22 0.02 -0.04 4.32 4.47 2vrqA1 THR 358 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 2vrqA1 GLU 359 H -0.33 0.78 -0.01 -0.55 8.60 8.50 2vrqA1 GLU 359 HA -0.31 0.07 0.58 -0.75 4.29 3.88 2vrqA1 GLU 359 HB2 -1.36 0.03 -0.15 -0.04 2.09 0.56 2vrqA1 GLU 359 HB3 -1.22 -0.04 0.07 -0.04 1.99 0.76 2vrqA1 GLU 359 HG2 -0.31 -0.02 -0.10 -0.04 2.34 1.87 2vrqA1 GLU 359 HG3 -0.30 0.02 0.03 -0.04 2.34 2.06 2vrqA1 GLY 360 H -0.15 0.14 0.03 -0.55 8.43 7.90 2vrqA1 GLY 360 HA2 -0.10 0.05 0.33 -0.51 4.01 3.79 2vrqA1 GLY 360 HA3 -0.12 0.01 0.58 -0.51 4.01 3.97 2vrqA1 GLU 361 H -0.09 0.11 0.21 -0.55 8.60 8.28 2vrqA1 GLU 361 HA -0.07 0.11 0.37 -0.75 4.29 3.95 2vrqA1 GLU 361 HB2 -0.05 0.03 0.14 -0.04 2.09 2.18 2vrqA1 GLU 361 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.95 2vrqA1 GLU 361 HG2 -0.06 -0.05 0.07 -0.04 2.34 2.26 2vrqA1 GLU 361 HG3 -0.05 0.04 -0.24 -0.04 2.34 2.06 2vrqA1 ARG 362 H -0.14 0.30 -0.35 -0.55 8.46 7.73 2vrqA1 ARG 362 HA -0.01 0.16 0.75 -0.75 4.34 4.48 2vrqA1 ARG 362 HB2 -0.25 -0.04 0.03 -0.04 1.90 1.60 2vrqA1 ARG 362 HB3 0.06 0.06 0.07 -0.04 1.80 1.96 2vrqA1 ARG 362 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 2vrqA1 ARG 362 HG3 -0.08 -0.12 0.01 -0.04 1.67 1.43 2vrqA1 ARG 362 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 2vrqA1 ARG 362 HD3 -0.19 -0.02 0.01 -0.04 3.22 2.99 2vrqA1 MET 363 H 0.08 0.27 0.24 -0.55 8.47 8.52 2vrqA1 MET 363 HA 0.31 0.14 0.69 -0.75 4.52 4.91 2vrqA1 MET 363 HB2 0.02 0.09 0.12 -0.04 2.15 2.33 2vrqA1 MET 363 HB3 0.02 0.04 -0.11 -0.04 2.03 1.93 2vrqA1 MET 363 HG2 -0.01 -0.03 -0.10 -0.04 2.63 2.45 2vrqA1 MET 363 HG3 -0.01 -0.00 -0.15 -0.04 2.56 2.36 2vrqA1 MET 363 HE3 -0.14 0.02 -0.22 -0.04 2.10 1.72 2vrqA1 LEU 364 H 0.08 0.56 0.34 -0.55 8.37 8.81 2vrqA1 LEU 364 HA -0.05 0.18 0.69 -0.75 4.35 4.42 2vrqA1 LEU 364 HB2 -0.14 0.12 0.01 -0.04 1.64 1.59 2vrqA1 LEU 364 HB3 -0.17 0.03 -0.22 -0.04 1.64 1.24 2vrqA1 LEU 364 HG -0.28 0.00 -0.06 -0.04 1.64 1.26 2vrqA1 LEU 364 HD13 -0.16 -0.00 -0.42 -0.04 0.93 0.31 2vrqA1 LEU 364 HD23 -0.91 -0.02 -0.48 -0.04 0.89 -0.57 2vrqA1 LEU 365 H -0.12 0.25 0.20 -0.55 8.37 8.16 2vrqA1 LEU 365 HA -0.30 0.23 0.97 -0.75 4.35 4.50 2vrqA1 LEU 365 HB2 -0.23 0.04 0.17 -0.04 1.64 1.58 2vrqA1 LEU 365 HB3 -0.72 0.04 0.09 -0.04 1.64 1.01 2vrqA1 LEU 365 HG -0.25 -0.08 -0.02 -0.04 1.64 1.25 2vrqA1 LEU 365 HD13 -0.24 0.01 -0.00 -0.04 0.93 0.66 2vrqA1 LEU 365 HD23 -0.95 0.02 -0.05 -0.04 0.89 -0.14 2vrqA1 THR 366 H -0.09 0.54 0.24 -0.55 8.28 8.42 2vrqA1 THR 366 HA -0.02 0.14 0.57 -0.75 4.39 4.34 2vrqA1 THR 366 HB -0.01 -0.07 0.11 -0.04 4.32 4.32 2vrqA1 THR 366 HG23 -0.08 0.04 -0.18 -0.04 1.22 0.96 2vrqA1 PRO 367 HA 0.27 0.15 0.43 -0.51 4.44 4.78 2vrqA1 PRO 367 HB2 0.09 0.00 -0.23 -0.04 2.28 2.10 2vrqA1 PRO 367 HB3 0.12 0.05 -0.11 -0.04 2.02 2.04 2vrqA1 PRO 367 HG2 0.10 -0.06 -0.12 -0.04 2.03 1.92 2vrqA1 PRO 367 HG3 0.12 0.09 -0.01 -0.04 2.03 2.18 2vrqA1 PRO 367 HD2 0.05 0.08 0.03 -0.04 3.68 3.81 2vrqA1 PRO 367 HD3 0.06 0.11 0.25 -0.04 3.65 4.04 2vrqA1 THR 368 H 0.05 0.12 -0.34 -0.55 8.28 7.57 2vrqA1 THR 368 HA 0.09 0.05 0.32 -0.75 4.39 4.10 2vrqA1 THR 368 HB 0.02 0.17 -0.11 -0.04 4.32 4.36 2vrqA1 THR 368 HG23 0.13 0.04 -0.20 -0.04 1.22 1.16 2vrqA1 TYR 369 H 0.09 0.11 -0.11 -0.55 8.29 7.83 2vrqA1 TYR 369 HA -0.00 0.05 0.45 -0.75 4.56 4.30 2vrqA1 TYR 369 HB2 -0.16 0.24 0.35 -0.04 3.06 3.45 2vrqA1 TYR 369 HB3 -0.35 0.16 0.17 -0.04 2.98 2.92 2vrqA1 TYR 369 HD2 -0.33 -0.02 -0.15 -0.04 7.15 6.60 2vrqA1 TYR 369 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.68 2vrqA1 HIS 370 H 0.03 0.34 -0.33 -0.55 8.41 7.90 2vrqA1 HIS 370 HA 0.09 0.04 0.28 -0.75 4.63 4.29 2vrqA1 HIS 370 HB2 0.08 0.07 0.08 -0.04 3.26 3.45 2vrqA1 HIS 370 HB3 0.08 -0.04 0.01 -0.04 3.20 3.20 2vrqA1 HIS 370 HD2 0.08 -0.06 -0.17 -0.04 6.97 6.77 2vrqA1 HIS 370 HE1 0.09 -0.02 0.02 -0.04 7.75 7.79 2vrqA1 VAL 371 H 0.07 0.39 -0.22 -0.55 8.24 7.93 2vrqA1 VAL 371 HA -0.20 0.01 0.44 -0.75 4.13 3.62 2vrqA1 VAL 371 HB -0.10 0.11 0.12 -0.04 2.12 2.21 2vrqA1 VAL 371 HG13 -0.84 -0.02 -0.19 -0.04 0.97 -0.12 2vrqA1 VAL 371 HG23 -0.11 0.06 0.05 -0.04 0.95 0.91 2vrqA1 PHE 372 H 0.21 0.48 -0.13 -0.55 8.34 8.36 2vrqA1 PHE 372 HA 0.15 0.01 0.29 -0.75 4.62 4.32 2vrqA1 PHE 372 HB2 -0.07 0.03 0.14 -0.04 3.15 3.21 2vrqA1 PHE 372 HB3 0.08 0.10 -0.03 -0.04 3.06 3.16 2vrqA1 PHE 372 HD2 0.21 0.16 -0.02 -0.04 7.28 7.60 2vrqA1 PHE 372 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.25 2vrqA1 PHE 372 HZ 0.14 -0.07 -0.08 -0.04 7.32 7.27 2vrqA1 ASN 373 H -0.12 0.50 -0.18 -0.55 8.53 8.19 2vrqA1 ASN 373 HA -0.06 0.17 0.52 -0.75 4.76 4.64 2vrqA1 ASN 373 HB2 -0.59 0.03 0.04 -0.04 2.88 2.33 2vrqA1 ASN 373 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 2vrqA1 ASN 373 HD21 0.15 -0.03 -0.09 -0.04 7.03 7.02 2vrqA1 ASN 373 HD22 0.23 -0.06 -0.08 -0.04 7.74 7.79 2vrqA1 MET 374 H 0.05 0.67 -0.06 -0.55 8.47 8.59 2vrqA1 MET 374 HA 0.07 0.03 0.51 -0.75 4.52 4.38 2vrqA1 MET 374 HB2 0.15 0.07 0.09 -0.04 2.15 2.41 2vrqA1 MET 374 HB3 0.20 -0.10 -0.05 -0.04 2.03 2.04 2vrqA1 MET 374 HG2 0.09 -0.07 -0.04 -0.04 2.63 2.57 2vrqA1 MET 374 HG3 0.10 0.09 0.03 -0.04 2.56 2.74 2vrqA1 MET 374 HE3 0.11 -0.04 -0.22 -0.04 2.10 1.91 2vrqA1 PHE 375 H 0.22 0.62 -0.24 -0.55 8.34 8.38 2vrqA1 PHE 375 HA -0.09 0.03 0.39 -0.75 4.62 4.19 2vrqA1 PHE 375 HB2 0.14 0.18 -0.01 -0.04 3.15 3.42 2vrqA1 PHE 375 HB3 0.35 -0.07 -0.01 -0.04 3.06 3.29 2vrqA1 PHE 375 HD2 0.14 -0.04 -0.24 -0.04 7.28 7.09 2vrqA1 PHE 375 HE2 -0.11 0.03 -0.12 -0.04 7.38 7.14 2vrqA1 PHE 375 HZ -0.10 -0.05 -0.15 -0.04 7.32 6.98 2vrqA1 LYS 376 H -0.01 0.34 -0.55 -0.55 8.42 7.65 2vrqA1 LYS 376 HA -0.32 0.04 0.40 -0.75 4.32 3.69 2vrqA1 LYS 376 HB2 -0.07 0.00 0.12 -0.04 1.87 1.88 2vrqA1 LYS 376 HB3 -0.03 0.23 0.20 -0.04 1.79 2.15 2vrqA1 LYS 376 HG2 -0.06 0.10 -0.00 -0.04 1.46 1.45 2vrqA1 LYS 376 HG3 -0.09 -0.13 -0.28 -0.04 1.46 0.92 2vrqA1 LYS 376 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 2vrqA1 LYS 376 HD3 -0.02 0.04 0.06 -0.04 1.68 1.73 2vrqA1 LYS 376 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 2vrqA1 LYS 376 HE3 -0.01 -0.15 -0.02 -0.04 2.99 2.76 2vrqA1 VAL 377 H -0.24 0.22 -0.58 -0.55 8.24 7.09 2vrqA1 VAL 377 HA -0.27 0.07 0.39 -0.75 4.13 3.55 2vrqA1 VAL 377 HB -1.27 -0.08 -0.01 -0.04 2.12 0.71 2vrqA1 VAL 377 HG13 -0.32 0.01 -0.03 -0.04 0.97 0.60 2vrqA1 VAL 377 HG23 -0.68 0.02 -0.16 -0.04 0.95 0.09 2vrqA1 HIS 378 H -0.28 0.68 -0.42 -0.55 8.41 7.85 2vrqA1 HIS 378 HA -0.12 0.02 0.51 -0.75 4.63 4.28 2vrqA1 HIS 378 HB2 -0.03 0.20 -0.02 -0.04 3.26 3.36 2vrqA1 HIS 378 HB3 -0.10 -0.08 -0.06 -0.04 3.20 2.91 2vrqA1 HIS 378 HD2 -0.19 0.02 -0.05 -0.04 6.97 6.71 2vrqA1 HIS 378 HE1 -0.08 0.07 -0.22 -0.04 7.75 7.47 2vrqA1 GLN 379 H -0.20 0.46 -0.24 -0.55 8.47 7.95 2vrqA1 GLN 379 HA 0.04 -0.01 0.34 -0.75 4.36 3.97 2vrqA1 GLN 379 HB2 -0.08 0.15 0.19 -0.04 2.15 2.37 2vrqA1 GLN 379 HB3 0.01 -0.11 0.06 -0.04 2.02 1.93 2vrqA1 GLN 379 HG2 -0.04 -0.05 0.14 -0.04 2.40 2.41 2vrqA1 GLN 379 HG3 -0.43 0.00 0.16 -0.04 2.39 2.08 2vrqA1 GLN 379 HE21 0.09 0.53 0.16 -0.04 6.97 7.70 2vrqA1 GLN 379 HE22 -0.04 -0.11 0.10 -0.04 7.69 7.60 2vrqA1 ASP 380 H 0.06 0.30 0.16 -0.55 8.40 8.37 2vrqA1 ASP 380 HA 0.03 0.03 0.32 -0.75 4.63 4.25 2vrqA1 ASP 380 HB2 0.02 0.18 -0.10 -0.04 2.71 2.77 2vrqA1 ASP 380 HB3 0.02 -0.06 0.24 -0.04 2.70 2.86 2vrqA1 ALA 381 H 0.00 0.53 -0.45 -0.55 8.40 7.94 2vrqA1 ALA 381 HA 0.00 0.07 0.56 -0.75 4.34 4.22 2vrqA1 ALA 381 HB3 0.02 0.02 -0.13 -0.04 1.41 1.27 2vrqA1 GLU 382 H -0.00 0.53 0.26 -0.55 8.60 8.84 2vrqA1 GLU 382 HA -0.02 0.18 0.97 -0.75 4.29 4.66 2vrqA1 GLU 382 HB2 -0.02 -0.02 0.22 -0.04 2.09 2.24 2vrqA1 GLU 382 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 2vrqA1 GLU 382 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2vrqA1 GLU 382 HG3 -0.01 0.05 0.05 -0.04 2.34 2.40 2vrqA1 LEU 383 H -0.05 0.66 0.32 -0.55 8.37 8.76 2vrqA1 LEU 383 HA -0.09 0.12 0.64 -0.75 4.35 4.26 2vrqA1 LEU 383 HB2 -0.09 0.02 -0.03 -0.04 1.64 1.50 2vrqA1 LEU 383 HB3 -0.05 -0.13 0.01 -0.04 1.64 1.42 2vrqA1 LEU 383 HG -0.07 0.07 -0.16 -0.04 1.64 1.43 2vrqA1 LEU 383 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 2vrqA1 LEU 383 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.72 2vrqA1 LEU 384 H -0.08 0.60 0.37 -0.55 8.37 8.72 2vrqA1 LEU 384 HA -0.07 0.20 0.87 -0.75 4.35 4.59 2vrqA1 LEU 384 HB2 -0.09 -0.04 -0.12 -0.04 1.64 1.35 2vrqA1 LEU 384 HB3 -0.11 0.03 -0.18 -0.04 1.64 1.34 2vrqA1 LEU 384 HG -0.05 0.02 -0.20 -0.04 1.64 1.37 2vrqA1 LEU 384 HD13 -0.07 -0.03 -0.27 -0.04 0.93 0.52 2vrqA1 LEU 384 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 2vrqA1 ASP 385 H -0.11 0.71 0.34 -0.55 8.40 8.79 2vrqA1 ASP 385 HA -0.09 0.03 0.49 -0.75 4.63 4.31 2vrqA1 ASP 385 HB2 -0.06 0.05 0.07 -0.04 2.71 2.73 2vrqA1 ASP 385 HB3 -0.19 -0.04 0.24 -0.04 2.70 2.67 2vrqA1 THR 386 H -0.10 0.23 0.28 -0.55 8.28 8.14 2vrqA1 THR 386 HA -0.36 0.30 1.06 -0.75 4.39 4.64 2vrqA1 THR 386 HB -0.10 -0.01 -0.06 -0.04 4.32 4.11 2vrqA1 THR 386 HG23 -0.13 0.05 -0.21 -0.04 1.22 0.89 2vrqA1 TRP 387 H -0.19 0.53 0.35 -0.55 7.97 8.11 2vrqA1 TRP 387 HA -0.02 0.18 0.96 -0.75 4.62 4.99 2vrqA1 TRP 387 HB2 -0.01 -0.08 0.10 -0.04 3.23 3.20 2vrqA1 TRP 387 HB3 -0.01 0.02 0.08 -0.04 3.23 3.29 2vrqA1 TRP 387 HD1 -0.02 0.13 -0.18 -0.04 7.22 7.11 2vrqA1 TRP 387 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 2vrqA1 TRP 387 HE3 -0.01 -0.02 -0.03 -0.04 7.59 7.49 2vrqA1 TRP 387 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 2vrqA1 TRP 387 HZ3 -0.01 -0.02 -0.05 -0.04 7.13 7.01 2vrqA1 TRP 387 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 2vrqA1 GLU 388 H 0.16 0.27 0.24 -0.55 8.60 8.73 2vrqA1 GLU 388 HA 0.10 0.28 0.99 -0.75 4.29 4.91 2vrqA1 GLU 388 HB2 0.05 -0.02 0.01 -0.04 2.09 2.09 2vrqA1 GLU 388 HB3 0.05 0.03 -0.25 -0.04 1.99 1.78 2vrqA1 GLU 388 HG2 0.07 -0.03 0.04 -0.04 2.34 2.38 2vrqA1 GLU 388 HG3 0.05 -0.03 -0.13 -0.04 2.34 2.19 2vrqA1 SER 389 H 0.06 0.65 0.22 -0.55 8.46 8.84 2vrqA1 SER 389 HA 0.04 0.11 0.78 -0.75 4.49 4.66 2vrqA1 SER 389 HB2 0.04 0.02 -0.08 -0.04 3.95 3.90 2vrqA1 SER 389 HB3 0.05 -0.04 0.23 -0.04 3.93 4.12 2vrqA1 VAL 390 H 0.03 0.21 0.16 -0.55 8.24 8.09 2vrqA1 VAL 390 HA 0.04 0.08 0.99 -0.75 4.13 4.49 2vrqA1 VAL 390 HB 0.05 -0.08 0.16 -0.04 2.12 2.21 2vrqA1 VAL 390 HG13 0.04 0.02 -0.11 -0.04 0.97 0.89 2vrqA1 VAL 390 HG23 0.04 0.06 0.04 -0.04 0.95 1.06 2vrqA1 GLU 391 H 0.04 0.07 0.18 -0.55 8.60 8.35 2vrqA1 GLU 391 HA 0.02 0.13 0.64 -0.75 4.29 4.33 2vrqA1 GLU 391 HB2 0.02 0.00 0.18 -0.04 2.09 2.25 2vrqA1 GLU 391 HB3 0.03 0.10 0.07 -0.04 1.99 2.14 2vrqA1 GLU 391 HG2 0.04 -0.11 0.07 -0.04 2.34 2.30 2vrqA1 GLU 391 HG3 0.04 0.06 -0.16 -0.04 2.34 2.23 2vrqA1 ARG 392 H 0.01 0.10 0.21 -0.55 8.46 8.23 2vrqA1 ARG 392 HA 0.02 0.23 0.96 -0.75 4.34 4.80 2vrqA1 ARG 392 HB2 -0.02 -0.13 0.06 -0.04 1.90 1.77 2vrqA1 ARG 392 HB3 -0.02 0.22 0.19 -0.04 1.80 2.15 2vrqA1 ARG 392 HG2 0.00 -0.11 0.06 -0.04 1.67 1.58 2vrqA1 ARG 392 HG3 -0.01 0.01 0.04 -0.04 1.67 1.68 2vrqA1 ARG 392 HD2 0.02 -0.02 -0.24 -0.04 3.22 2.94 2vrqA1 ARG 392 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2vrqA1 THR 393 H -0.02 0.75 0.19 -0.55 8.28 8.65 2vrqA1 THR 393 HA -0.07 0.10 0.60 -0.75 4.39 4.28 2vrqA1 THR 393 HB 0.08 0.05 -0.35 -0.04 4.32 4.06 2vrqA1 THR 393 HG23 0.22 0.02 -0.46 -0.04 1.22 0.96 2vrqA1 GLY 394 H -0.45 0.06 0.09 -0.55 8.43 7.59 2vrqA1 GLY 394 HA2 -2.38 -0.00 0.33 -0.51 4.01 1.45 2vrqA1 GLY 394 HA3 -1.16 0.16 0.41 -0.51 4.01 2.90 2vrqA1 PRO 395 HA -0.22 -0.01 0.43 -0.51 4.44 4.13 2vrqA1 PRO 395 HB2 -0.14 0.08 0.09 -0.04 2.28 2.27 2vrqA1 PRO 395 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 2vrqA1 PRO 395 HG2 -0.14 0.06 0.08 -0.04 2.03 1.99 2vrqA1 PRO 395 HG3 -0.25 0.01 0.08 -0.04 2.03 1.83 2vrqA1 PRO 395 HD2 -0.80 0.18 0.18 -0.04 3.68 3.19 2vrqA1 PRO 395 HD3 -2.38 0.06 0.19 -0.04 3.65 1.48 2vrqA1 GLU 396 H -0.11 0.11 0.20 -0.55 8.60 8.24 2vrqA1 GLU 396 HA -0.06 0.02 0.33 -0.75 4.29 3.82 2vrqA1 GLU 396 HB2 -0.06 0.16 -0.17 -0.04 2.09 1.98 2vrqA1 GLU 396 HB3 -0.04 0.04 0.16 -0.04 1.99 2.11 2vrqA1 GLU 396 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 2vrqA1 GLU 396 HG3 -0.05 -0.10 -0.15 -0.04 2.34 2.00 2vrqA1 GLY 397 H -0.14 0.31 -0.36 -0.55 8.43 7.69 2vrqA1 GLY 397 HA2 -0.11 0.05 0.08 -0.51 4.01 3.52 2vrqA1 GLY 397 HA3 -0.06 -0.03 0.25 -0.51 4.01 3.67 2vrqA1 GLU 398 H -0.13 0.32 -0.52 -0.55 8.60 7.73 2vrqA1 GLU 398 HA -0.02 0.07 0.33 -0.75 4.29 3.91 2vrqA1 GLU 398 HB2 -0.01 -0.06 0.06 -0.04 2.09 2.04 2vrqA1 GLU 398 HB3 -0.04 0.03 0.05 -0.04 1.99 1.98 2vrqA1 GLU 398 HG2 -0.17 0.12 -0.03 -0.04 2.34 2.22 2vrqA1 GLU 398 HG3 -0.05 -0.00 -0.19 -0.04 2.34 2.05 2vrqA1 LEU 399 H -0.06 0.36 -0.32 -0.55 8.37 7.81 2vrqA1 LEU 399 HA 0.05 0.27 0.99 -0.75 4.35 4.90 2vrqA1 LEU 399 HB2 0.10 -0.12 -0.23 -0.04 1.64 1.35 2vrqA1 LEU 399 HB3 0.15 0.16 -0.10 -0.04 1.64 1.81 2vrqA1 LEU 399 HG 0.09 -0.10 -0.29 -0.04 1.64 1.31 2vrqA1 LEU 399 HD13 0.49 -0.02 -0.12 -0.04 0.93 1.24 2vrqA1 LEU 399 HD23 0.12 0.04 -0.16 -0.04 0.89 0.85 2vrqA1 PRO 400 HA 0.04 0.17 0.71 -0.51 4.44 4.86 2vrqA1 PRO 400 HB2 0.06 0.18 0.01 -0.04 2.28 2.48 2vrqA1 PRO 400 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2vrqA1 PRO 400 HG2 0.08 -0.03 -0.02 -0.04 2.03 2.02 2vrqA1 PRO 400 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 2vrqA1 PRO 400 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 2vrqA1 PRO 400 HD3 0.05 0.17 0.11 -0.04 3.65 3.94 2vrqA1 LYS 401 H 0.06 0.82 0.24 -0.55 8.42 8.98 2vrqA1 LYS 401 HA 0.13 -0.06 0.22 -0.75 4.32 3.85 2vrqA1 LYS 401 HB2 0.06 0.05 -0.36 -0.04 1.87 1.58 2vrqA1 LYS 401 HB3 0.06 0.02 0.01 -0.04 1.79 1.84 2vrqA1 LYS 401 HG2 0.07 -0.01 -0.10 -0.04 1.46 1.37 2vrqA1 LYS 401 HG3 0.10 -0.06 -0.18 -0.04 1.46 1.27 2vrqA1 LYS 401 HD2 0.11 -0.16 -0.04 -0.04 1.69 1.56 2vrqA1 LYS 401 HD3 0.06 0.09 -0.10 -0.04 1.68 1.69 2vrqA1 LYS 401 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2vrqA1 LYS 401 HE3 0.07 0.00 -0.21 -0.04 2.99 2.82 2vrqA1 VAL 402 H 0.07 0.16 -0.09 -0.55 8.24 7.83 2vrqA1 VAL 402 HA 0.10 0.49 1.06 -0.75 4.13 5.02 2vrqA1 VAL 402 HB 0.06 -0.09 -0.01 -0.04 2.12 2.04 2vrqA1 VAL 402 HG13 0.07 -0.00 -0.29 -0.04 0.97 0.70 2vrqA1 VAL 402 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.71 2vrqA1 SER 403 H 0.11 0.45 0.29 -0.55 8.46 8.77 2vrqA1 SER 403 HA 0.09 0.15 0.76 -0.75 4.49 4.74 2vrqA1 SER 403 HB2 0.09 0.04 -0.01 -0.04 3.95 4.03 2vrqA1 SER 403 HB3 0.12 -0.07 0.10 -0.04 3.93 4.04 2vrqA1 VAL 404 H 0.02 0.24 0.10 -0.55 8.24 8.05 2vrqA1 VAL 404 HA 0.01 0.41 1.17 -0.75 4.13 4.96 2vrqA1 VAL 404 HB -0.02 -0.03 -0.07 -0.04 2.12 1.95 2vrqA1 VAL 404 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 2vrqA1 VAL 404 HG23 0.04 -0.03 -0.33 -0.04 0.95 0.59 2vrqA1 SER 405 H -0.28 0.61 0.34 -0.55 8.46 8.59 2vrqA1 SER 405 HA -0.23 0.15 0.78 -0.75 4.49 4.44 2vrqA1 SER 405 HB2 -0.86 0.01 -0.18 -0.04 3.95 2.87 2vrqA1 SER 405 HB3 -0.69 -0.03 -0.00 -0.04 3.93 3.16 2vrqA1 ALA 406 H -0.12 0.27 0.19 -0.55 8.40 8.20 2vrqA1 ALA 406 HA -0.00 0.36 1.17 -0.75 4.34 5.11 2vrqA1 ALA 406 HB3 -0.07 -0.01 -0.06 -0.04 1.41 1.23 2vrqA1 SER 407 H 0.08 0.66 0.38 -0.55 8.46 9.04 2vrqA1 SER 407 HA -0.03 0.21 0.90 -0.75 4.49 4.82 2vrqA1 SER 407 HB2 0.02 0.02 -0.14 -0.04 3.95 3.81 2vrqA1 SER 407 HB3 -0.04 -0.03 -0.23 -0.04 3.93 3.59 2vrqA1 ARG 408 H -0.00 0.60 0.29 -0.55 8.46 8.79 2vrqA1 ARG 408 HA 0.01 0.21 1.19 -0.75 4.34 5.00 2vrqA1 ARG 408 HB2 -0.03 -0.04 -0.05 -0.04 1.90 1.74 2vrqA1 ARG 408 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 2vrqA1 ARG 408 HG2 -0.01 0.14 -0.24 -0.04 1.67 1.52 2vrqA1 ARG 408 HG3 -0.03 0.09 -0.27 -0.04 1.67 1.42 2vrqA1 ARG 408 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2vrqA1 ARG 408 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2vrqA1 ALA 409 H 0.07 0.61 0.22 -0.55 8.40 8.76 2vrqA1 ALA 409 HA 0.03 0.16 0.46 -0.75 4.34 4.24 2vrqA1 ALA 409 HB3 0.10 -0.00 0.11 -0.04 1.41 1.57 2vrqA1 ALA 410 H 0.02 0.24 0.18 -0.55 8.40 8.28 2vrqA1 ALA 410 HA 0.01 0.13 0.43 -0.75 4.34 4.16 2vrqA1 ALA 410 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 2vrqA1 ASP 411 H 0.02 0.07 -0.18 -0.55 8.40 7.77 2vrqA1 ASP 411 HA 0.01 0.14 0.53 -0.75 4.63 4.56 2vrqA1 ASP 411 HB2 0.01 0.01 0.16 -0.04 2.71 2.86 2vrqA1 ASP 411 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 2vrqA1 GLY 412 H 0.00 0.52 -0.72 -0.55 8.43 7.68 2vrqA1 GLY 412 HA2 -0.01 0.09 0.25 -0.51 4.01 3.82 2vrqA1 GLY 412 HA3 -0.01 0.04 0.41 -0.51 4.01 3.93 2vrqA1 LYS 413 H -0.01 -0.04 -0.48 -0.55 8.42 7.33 2vrqA1 LYS 413 HA -0.10 0.15 0.67 -0.75 4.32 4.29 2vrqA1 LYS 413 HB2 -0.01 -0.10 0.00 -0.04 1.87 1.73 2vrqA1 LYS 413 HB3 -0.28 0.07 -0.03 -0.04 1.79 1.51 2vrqA1 LYS 413 HG2 -0.06 0.00 0.03 -0.04 1.46 1.39 2vrqA1 LYS 413 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 2vrqA1 LYS 413 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.63 2vrqA1 LYS 413 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 2vrqA1 LYS 413 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 2vrqA1 LYS 413 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2vrqA1 ILE 414 H -0.20 0.51 0.36 -0.55 8.25 8.37 2vrqA1 ILE 414 HA -0.10 0.28 1.05 -0.75 4.18 4.65 2vrqA1 ILE 414 HB -0.12 -0.08 0.16 -0.04 1.89 1.80 2vrqA1 ILE 414 HG12 -0.06 0.06 -0.09 -0.04 1.49 1.36 2vrqA1 ILE 414 HG13 -0.08 0.10 -0.13 -0.04 1.21 1.06 2vrqA1 ILE 414 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2vrqA1 ILE 414 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.67 2vrqA1 HIS 415 H 0.02 0.71 0.37 -0.55 8.41 8.97 2vrqA1 HIS 415 HA -0.07 0.38 1.17 -0.75 4.63 5.35 2vrqA1 HIS 415 HB2 -0.16 -0.01 0.02 -0.04 3.26 3.07 2vrqA1 HIS 415 HB3 -0.21 0.01 -0.07 -0.04 3.20 2.88 2vrqA1 HIS 415 HD2 -0.08 0.00 -0.15 -0.04 6.97 6.70 2vrqA1 HIS 415 HE1 -0.05 -0.07 -0.11 -0.04 7.75 7.48 2vrqA1 ILE 416 H -0.01 0.63 0.33 -0.55 8.25 8.65 2vrqA1 ILE 416 HA 0.01 0.30 1.15 -0.75 4.18 4.90 2vrqA1 ILE 416 HB -0.05 -0.08 0.10 -0.04 1.89 1.82 2vrqA1 ILE 416 HG12 -0.05 0.03 -0.14 -0.04 1.49 1.29 2vrqA1 ILE 416 HG13 -0.06 -0.03 -0.34 -0.04 1.21 0.74 2vrqA1 ILE 416 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.62 2vrqA1 ILE 416 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.59 2vrqA1 SER 417 H 0.00 0.67 0.34 -0.55 8.46 8.93 2vrqA1 SER 417 HA 0.04 0.32 1.23 -0.75 4.49 5.33 2vrqA1 SER 417 HB2 -0.10 0.00 0.01 -0.04 3.95 3.82 2vrqA1 SER 417 HB3 -0.17 -0.01 -0.04 -0.04 3.93 3.67 2vrqA1 LEU 418 H 0.11 0.64 0.36 -0.55 8.37 8.94 2vrqA1 LEU 418 HA 0.17 0.37 1.09 -0.75 4.35 5.23 2vrqA1 LEU 418 HB2 0.01 -0.07 -0.03 -0.04 1.64 1.51 2vrqA1 LEU 418 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.54 2vrqA1 LEU 418 HG 0.02 0.10 -0.51 -0.04 1.64 1.21 2vrqA1 LEU 418 HD13 -0.02 0.00 -0.29 -0.04 0.93 0.58 2vrqA1 LEU 418 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 2vrqA1 CYS 419 H 0.15 0.60 0.36 -0.55 8.50 9.06 2vrqA1 CYS 419 HA 0.08 0.35 1.14 -0.75 4.58 5.41 2vrqA1 CYS 419 HB2 0.06 -0.11 0.10 -0.04 2.97 2.98 2vrqA1 CYS 419 HB3 0.05 0.03 0.00 -0.04 2.97 3.01 2vrqA1 ASN 420 H 0.09 0.62 0.25 -0.55 8.53 8.94 2vrqA1 ASN 420 HA 0.12 0.27 1.01 -0.75 4.76 5.40 2vrqA1 ASN 420 HB2 0.08 -0.03 -0.03 -0.04 2.88 2.86 2vrqA1 ASN 420 HB3 0.10 0.01 0.17 -0.04 2.79 3.03 2vrqA1 ASN 420 HD21 0.07 0.32 -0.07 -0.04 7.03 7.31 2vrqA1 ASN 420 HD22 0.08 0.29 -0.39 -0.04 7.74 7.67 2vrqA1 LEU 421 H 0.18 0.82 0.20 -0.55 8.37 9.02 2vrqA1 LEU 421 HA 0.30 0.06 0.33 -0.75 4.35 4.29 2vrqA1 LEU 421 HB2 0.25 0.20 0.01 -0.04 1.64 2.06 2vrqA1 LEU 421 HB3 0.35 -0.12 -0.01 -0.04 1.64 1.82 2vrqA1 LEU 421 HG 0.10 -0.07 -0.12 -0.04 1.64 1.51 2vrqA1 LEU 421 HD13 0.10 0.00 -0.33 -0.04 0.93 0.67 2vrqA1 LEU 421 HD23 0.11 0.04 -0.10 -0.04 0.89 0.90 2vrqA1 ASP 422 H 0.23 0.18 -0.25 -0.55 8.40 8.02 2vrqA1 ASP 422 HA 0.41 0.03 0.67 -0.75 4.63 4.98 2vrqA1 ASP 422 HB2 0.20 0.03 0.05 -0.04 2.71 2.95 2vrqA1 ASP 422 HB3 0.11 0.22 0.11 -0.04 2.70 3.09 2vrqA1 PHE 423 H -0.50 0.12 0.19 -0.55 8.34 7.59 2vrqA1 PHE 423 HA -0.21 0.18 0.63 -0.75 4.62 4.46 2vrqA1 PHE 423 HB2 -0.70 0.01 0.05 -0.04 3.15 2.46 2vrqA1 PHE 423 HB3 -1.65 0.06 0.05 -0.04 3.06 1.47 2vrqA1 PHE 423 HD2 -1.31 0.09 -0.09 -0.04 7.28 5.92 2vrqA1 PHE 423 HE2 -0.77 0.02 0.02 -0.04 7.38 6.60 2vrqA1 PHE 423 HZ -0.09 -0.04 0.03 -0.04 7.32 7.18 2vrqA1 GLU 424 H -0.47 -0.04 -0.12 -0.55 8.60 7.42 2vrqA1 GLU 424 HA -0.11 0.18 0.52 -0.75 4.29 4.13 2vrqA1 GLU 424 HB2 -0.31 -0.06 0.09 -0.04 2.09 1.77 2vrqA1 GLU 424 HB3 -0.13 0.06 -0.02 -0.04 1.99 1.86 2vrqA1 GLU 424 HG2 -0.07 0.06 -0.00 -0.04 2.34 2.29 2vrqA1 GLU 424 HG3 -1.16 -0.10 -0.05 -0.04 2.34 0.98 2vrqA1 THR 425 H -0.06 0.07 -0.05 -0.55 8.28 7.70 2vrqA1 THR 425 HA -0.00 0.20 0.85 -0.75 4.39 4.68 2vrqA1 THR 425 HB 0.01 0.08 0.06 -0.04 4.32 4.43 2vrqA1 THR 425 HG23 -0.01 -0.03 -0.18 -0.04 1.22 0.96 2vrqA1 GLY 426 H 0.03 0.06 0.08 -0.55 8.43 8.05 2vrqA1 GLY 426 HA2 0.06 0.14 0.22 -0.51 4.01 3.92 2vrqA1 GLY 426 HA3 0.06 0.05 0.26 -0.51 4.01 3.87 2vrqA1 ALA 427 H 0.08 0.52 0.12 -0.55 8.40 8.57 2vrqA1 ALA 427 HA 0.06 0.14 0.93 -0.75 4.34 4.71 2vrqA1 ALA 427 HB3 0.07 0.00 -0.09 -0.04 1.41 1.35 2vrqA1 SER 428 H 0.05 0.15 0.13 -0.55 8.46 8.25 2vrqA1 SER 428 HA 0.08 0.29 0.90 -0.75 4.49 5.01 2vrqA1 SER 428 HB2 0.05 -0.01 0.16 -0.04 3.95 4.10 2vrqA1 SER 428 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 2vrqA1 VAL 429 H 0.09 0.64 0.35 -0.55 8.24 8.77 2vrqA1 VAL 429 HA 0.06 0.25 0.97 -0.75 4.13 4.66 2vrqA1 VAL 429 HB 0.07 -0.04 0.05 -0.04 2.12 2.16 2vrqA1 VAL 429 HG13 0.05 -0.00 -0.31 -0.04 0.97 0.66 2vrqA1 VAL 429 HG23 0.06 -0.00 -0.35 -0.04 0.95 0.62 2vrqA1 ASP 430 H 0.06 0.78 0.28 -0.55 8.40 8.97 2vrqA1 ASP 430 HA 0.08 0.14 1.06 -0.75 4.63 5.15 2vrqA1 ASP 430 HB2 0.05 -0.03 0.01 -0.04 2.71 2.70 2vrqA1 ASP 430 HB3 0.06 0.06 0.16 -0.04 2.70 2.93 2vrqA1 ILE 431 H 0.08 0.77 0.29 -0.55 8.25 8.84 2vrqA1 ILE 431 HA 0.04 0.26 0.99 -0.75 4.18 4.72 2vrqA1 ILE 431 HB 0.02 0.00 0.17 -0.04 1.89 2.04 2vrqA1 ILE 431 HG12 0.01 -0.01 -0.23 -0.04 1.49 1.23 2vrqA1 ILE 431 HG13 0.04 -0.02 -0.32 -0.04 1.21 0.87 2vrqA1 ILE 431 HG23 -0.03 -0.02 -0.28 -0.04 0.93 0.56 2vrqA1 ILE 431 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 2vrqA1 GLU 432 H 0.02 0.78 0.46 -0.55 8.60 9.31 2vrqA1 GLU 432 HA -0.19 0.28 0.97 -0.75 4.29 4.59 2vrqA1 GLU 432 HB2 0.09 -0.02 0.06 -0.04 2.09 2.18 2vrqA1 GLU 432 HB3 0.00 -0.06 0.24 -0.04 1.99 2.13 2vrqA1 GLU 432 HG2 -0.12 -0.04 -0.21 -0.04 2.34 1.93 2vrqA1 GLU 432 HG3 -0.36 0.11 0.04 -0.04 2.34 2.09 2vrqA1 LEU 433 H -0.18 0.69 0.26 -0.55 8.37 8.59 2vrqA1 LEU 433 HA -0.12 0.18 0.92 -0.75 4.35 4.58 2vrqA1 LEU 433 HB2 -0.09 -0.11 0.10 -0.04 1.64 1.49 2vrqA1 LEU 433 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.49 2vrqA1 LEU 433 HG -0.07 0.04 -0.28 -0.04 1.64 1.29 2vrqA1 LEU 433 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.62 2vrqA1 LEU 433 HD23 -0.08 0.02 -0.18 -0.04 0.89 0.61 2vrqA1 ARG 434 H -0.14 0.69 0.36 -0.55 8.46 8.82 2vrqA1 ARG 434 HA -0.09 0.16 0.97 -0.75 4.34 4.64 2vrqA1 ARG 434 HB2 -0.17 0.06 0.03 -0.04 1.90 1.78 2vrqA1 ARG 434 HB3 -0.09 -0.06 0.05 -0.04 1.80 1.67 2vrqA1 ARG 434 HG2 -0.07 0.03 -0.11 -0.04 1.67 1.49 2vrqA1 ARG 434 HG3 -0.11 0.03 -0.31 -0.04 1.67 1.25 2vrqA1 ARG 434 HD2 -0.12 0.01 -0.10 -0.04 3.22 2.97 2vrqA1 ARG 434 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2vrqA1 GLY 435 H -0.05 0.17 0.15 -0.55 8.43 8.15 2vrqA1 GLY 435 HA2 -0.04 0.04 0.30 -0.51 4.01 3.81 2vrqA1 GLY 435 HA3 -0.06 0.01 0.32 -0.51 4.01 3.77 2vrqA1 LEU 436 H -0.05 0.03 -0.25 -0.55 8.37 7.55 2vrqA1 LEU 436 HA -0.05 0.19 0.31 -0.75 4.35 4.05 2vrqA1 LEU 436 HB2 -0.06 -0.04 -0.22 -0.04 1.64 1.28 2vrqA1 LEU 436 HB3 -0.04 0.13 -0.17 -0.04 1.64 1.52 2vrqA1 LEU 436 HG -0.04 -0.03 -0.30 -0.04 1.64 1.23 2vrqA1 LEU 436 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.76 2vrqA1 LEU 436 HD23 -0.05 -0.02 -0.19 -0.04 0.89 0.60 2vrqA1 ASN 437 H -0.03 -0.02 -0.10 -0.55 8.53 7.84 2vrqA1 ASN 437 HA -0.02 -0.03 0.32 -0.75 4.76 4.28 2vrqA1 ASN 437 HB2 -0.02 0.42 0.72 -0.04 2.88 3.96 2vrqA1 ASN 437 HB3 -0.02 -0.06 0.12 -0.04 2.79 2.80 2vrqA1 ASN 437 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 2vrqA1 ASN 437 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2vrqA1 GLY 438 H -0.02 0.24 -0.07 -0.55 8.43 8.04 2vrqA1 GLY 438 HA2 -0.01 0.10 0.53 -0.51 4.01 4.11 2vrqA1 GLY 438 HA3 -0.01 0.01 0.38 -0.51 4.01 3.87 2vrqA1 GLY 439 H -0.01 0.10 0.18 -0.55 8.43 8.15 2vrqA1 GLY 439 HA2 -0.01 0.20 0.79 -0.51 4.01 4.48 2vrqA1 GLY 439 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2vrqA1 VAL 440 H -0.01 0.18 0.16 -0.55 8.24 8.03 2vrqA1 VAL 440 HA -0.01 0.21 1.11 -0.75 4.13 4.69 2vrqA1 VAL 440 HB -0.03 0.14 -0.02 -0.04 2.12 2.17 2vrqA1 VAL 440 HG13 -0.04 -0.02 -0.45 -0.04 0.97 0.42 2vrqA1 VAL 440 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.67 2vrqA1 SER 441 H -0.00 0.66 0.29 -0.55 8.46 8.87 2vrqA1 SER 441 HA 0.04 0.11 0.84 -0.75 4.49 4.73 2vrqA1 SER 441 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 2vrqA1 SER 441 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 2vrqA1 ALA 442 H 0.12 0.19 0.20 -0.55 8.40 8.36 2vrqA1 ALA 442 HA 0.02 0.45 1.24 -0.75 4.34 5.29 2vrqA1 ALA 442 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 2vrqA1 THR 443 H 0.05 0.53 0.40 -0.55 8.28 8.70 2vrqA1 THR 443 HA 0.25 0.17 0.84 -0.75 4.39 4.90 2vrqA1 THR 443 HB 0.11 0.01 0.17 -0.04 4.32 4.56 2vrqA1 THR 443 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 2vrqA1 GLY 444 H 0.23 0.26 0.32 -0.55 8.43 8.70 2vrqA1 GLY 444 HA2 0.13 0.31 1.05 -0.51 4.01 4.99 2vrqA1 GLY 444 HA3 0.34 0.00 0.34 -0.51 4.01 4.18 2vrqA1 THR 445 H 0.13 0.58 0.41 -0.55 8.28 8.85 2vrqA1 THR 445 HA 0.16 0.16 0.92 -0.75 4.39 4.88 2vrqA1 THR 445 HB 0.10 0.01 -0.05 -0.04 4.32 4.33 2vrqA1 THR 445 HG23 0.09 -0.00 0.06 -0.04 1.22 1.33 2vrqA1 THR 446 H 0.11 0.77 0.34 -0.55 8.28 8.95 2vrqA1 THR 446 HA -0.00 0.27 1.20 -0.75 4.39 5.11 2vrqA1 THR 446 HB -0.20 -0.07 -0.23 -0.04 4.32 3.78 2vrqA1 THR 446 HG23 0.20 0.02 -0.12 -0.04 1.22 1.28 2vrqA1 LEU 447 H 0.02 0.76 0.34 -0.55 8.37 8.95 2vrqA1 LEU 447 HA 0.02 0.20 0.88 -0.75 4.35 4.69 2vrqA1 LEU 447 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 2vrqA1 LEU 447 HB3 0.04 -0.02 0.22 -0.04 1.64 1.84 2vrqA1 LEU 447 HG 0.06 -0.00 -0.27 -0.04 1.64 1.39 2vrqA1 LEU 447 HD13 -0.00 0.03 -0.24 -0.04 0.93 0.67 2vrqA1 LEU 447 HD23 0.09 -0.03 -0.08 -0.04 0.89 0.83 2vrqA1 THR 448 H 0.03 0.31 0.16 -0.55 8.28 8.24 2vrqA1 THR 448 HA 0.07 0.32 0.93 -0.75 4.39 4.96 2vrqA1 THR 448 HB 0.05 -0.05 -0.27 -0.04 4.32 4.01 2vrqA1 THR 448 HG23 0.06 -0.03 -0.18 -0.04 1.22 1.02 2vrqA1 SER 449 H 0.05 0.52 0.26 -0.55 8.46 8.75 2vrqA1 SER 449 HA 0.02 0.16 0.76 -0.75 4.49 4.68 2vrqA1 SER 449 HB2 0.06 0.08 -0.13 -0.04 3.95 3.92 2vrqA1 SER 449 HB3 0.06 0.07 0.03 -0.04 3.93 4.05 2vrqA1 GLY 450 H -0.00 0.15 0.18 -0.55 8.43 8.21 2vrqA1 GLY 450 HA2 -0.00 0.24 0.76 -0.51 4.01 4.50 2vrqA1 GLY 450 HA3 -0.01 0.03 0.36 -0.51 4.01 3.87 2vrqA1 ARG 451 H -0.02 0.13 -0.05 -0.55 8.46 7.96 2vrqA1 ARG 451 HA -0.10 0.22 0.79 -0.75 4.34 4.49 2vrqA1 ARG 451 HB2 -0.04 -0.05 0.06 -0.04 1.90 1.83 2vrqA1 ARG 451 HB3 -0.10 -0.10 0.01 -0.04 1.80 1.58 2vrqA1 ARG 451 HG2 -0.05 -0.01 -0.35 -0.04 1.67 1.22 2vrqA1 ARG 451 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.55 2vrqA1 ARG 451 HD2 -0.08 0.09 0.14 -0.04 3.22 3.33 2vrqA1 ARG 451 HD3 -0.05 0.06 -0.01 -0.04 3.22 3.17 2vrqA1 ILE 452 H -0.27 0.21 0.10 -0.55 8.25 7.74 2vrqA1 ILE 452 HA -0.23 0.19 0.33 -0.75 4.18 3.72 2vrqA1 ILE 452 HB -0.52 0.02 0.07 -0.04 1.89 1.42 2vrqA1 ILE 452 HG12 -0.46 -0.03 0.03 -0.04 1.49 0.99 2vrqA1 ILE 452 HG13 -0.58 0.00 -0.31 -0.04 1.21 0.28 2vrqA1 ILE 452 HG23 -1.13 0.02 0.02 -0.04 0.93 -0.21 2vrqA1 ILE 452 HD13 -0.47 0.04 -0.15 -0.04 0.88 0.26 2vrqA1 ASP 453 H -0.19 0.05 -0.33 -0.55 8.40 7.39 2vrqA1 ASP 453 HA 0.17 0.21 0.88 -0.75 4.63 5.14 2vrqA1 ASP 453 HB2 -0.19 0.05 0.24 -0.04 2.71 2.77 2vrqA1 ASP 453 HB3 -0.95 0.01 0.01 -0.04 2.70 1.73 2vrqA1 GLY 454 H 0.05 0.48 -0.32 -0.55 8.43 8.09 2vrqA1 GLY 454 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 2vrqA1 GLY 454 HA3 0.04 0.07 0.35 -0.51 4.01 3.96 2vrqA1 HIS 455 H -0.17 0.23 0.28 -0.55 8.41 8.20 2vrqA1 HIS 455 HA 0.01 0.15 0.89 -0.75 4.63 4.94 2vrqA1 HIS 455 HB2 -0.03 0.08 0.15 -0.04 3.26 3.42 2vrqA1 HIS 455 HB3 0.00 -0.01 -0.28 -0.04 3.20 2.87 2vrqA1 HIS 455 HD2 -0.06 0.14 -0.22 -0.04 6.97 6.78 2vrqA1 HIS 455 HE1 -0.05 -0.06 -0.03 -0.04 7.75 7.56 2vrqA1 ASN 456 H 0.05 0.23 0.25 -0.55 8.53 8.51 2vrqA1 ASN 456 HA -0.11 0.15 0.93 -0.75 4.76 4.98 2vrqA1 ASN 456 HB2 -0.05 -0.00 0.12 -0.04 2.88 2.91 2vrqA1 ASN 456 HB3 -0.07 0.06 0.11 -0.04 2.79 2.84 2vrqA1 ASN 456 HD21 0.15 0.44 0.12 -0.04 7.03 7.70 2vrqA1 ASN 456 HD22 0.06 0.36 0.25 -0.04 7.74 8.38 2vrqA1 THR 457 H -0.12 0.50 0.07 -0.55 8.28 8.19 2vrqA1 THR 457 HA -0.28 0.24 0.76 -0.75 4.39 4.36 2vrqA1 THR 457 HB -0.02 -0.09 0.11 -0.04 4.32 4.27 2vrqA1 THR 457 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.00 2vrqA1 PHE 458 H -0.16 0.14 0.04 -0.55 8.34 7.82 2vrqA1 PHE 458 HA -0.00 0.20 0.32 -0.75 4.62 4.38 2vrqA1 PHE 458 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 2vrqA1 PHE 458 HB3 -0.00 0.06 -0.02 -0.04 3.06 3.06 2vrqA1 PHE 458 HD2 0.01 0.02 -0.19 -0.04 7.28 7.08 2vrqA1 PHE 458 HE2 0.05 0.09 -0.28 -0.04 7.38 7.19 2vrqA1 PHE 458 HZ 0.09 0.02 -0.49 -0.04 7.32 6.90 2vrqA1 ASP 459 H 0.10 -0.00 -0.11 -0.55 8.40 7.83 2vrqA1 ASP 459 HA 0.05 0.17 0.58 -0.75 4.63 4.67 2vrqA1 ASP 459 HB2 0.03 -0.06 0.03 -0.04 2.71 2.67 2vrqA1 ASP 459 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2vrqA1 GLU 460 H -0.02 -0.07 -0.49 -0.55 8.60 7.48 2vrqA1 GLU 460 HA -0.02 0.27 0.85 -0.75 4.29 4.64 2vrqA1 GLU 460 HB2 -0.07 -0.08 0.19 -0.04 2.09 2.09 2vrqA1 GLU 460 HB3 -0.05 0.01 0.13 -0.04 1.99 2.04 2vrqA1 GLU 460 HG2 -0.02 0.17 -0.16 -0.04 2.34 2.29 2vrqA1 GLU 460 HG3 -0.02 -0.12 -0.29 -0.04 2.34 1.87 2vrqA1 PRO 461 HA -0.07 0.06 0.41 -0.51 4.44 4.34 2vrqA1 PRO 461 HB2 -0.01 -0.00 0.11 -0.04 2.28 2.34 2vrqA1 PRO 461 HB3 -0.01 0.09 0.16 -0.04 2.02 2.22 2vrqA1 PRO 461 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2vrqA1 PRO 461 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 2vrqA1 PRO 461 HD2 -0.00 0.14 -0.02 -0.04 3.68 3.76 2vrqA1 PRO 461 HD3 0.01 0.32 -0.39 -0.04 3.65 3.55 2vrqA1 GLU 462 H -0.02 0.05 -0.48 -0.55 8.60 7.60 2vrqA1 GLU 462 HA 0.02 0.32 0.90 -0.75 4.29 4.78 2vrqA1 GLU 462 HB2 -0.00 -0.04 -0.00 -0.04 2.09 2.01 2vrqA1 GLU 462 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 2vrqA1 GLU 462 HG2 0.03 0.09 -0.06 -0.04 2.34 2.36 2vrqA1 GLU 462 HG3 0.01 -0.07 -0.40 -0.04 2.34 1.85 2vrqA1 ARG 463 H -0.04 0.23 -0.13 -0.55 8.46 7.97 2vrqA1 ARG 463 HA -0.03 0.06 0.47 -0.75 4.34 4.08 2vrqA1 ARG 463 HB2 -0.09 0.07 0.21 -0.04 1.90 2.05 2vrqA1 ARG 463 HB3 -0.09 0.07 -0.02 -0.04 1.80 1.72 2vrqA1 ARG 463 HG2 -0.08 -0.07 0.07 -0.04 1.67 1.54 2vrqA1 ARG 463 HG3 -0.06 0.01 0.10 -0.04 1.67 1.68 2vrqA1 ARG 463 HD2 -0.09 -0.05 0.05 -0.04 3.22 3.09 2vrqA1 ARG 463 HD3 -0.09 -0.03 0.09 -0.04 3.22 3.14 2vrqA1 VAL 464 H 0.01 0.14 -0.26 -0.55 8.24 7.58 2vrqA1 VAL 464 HA 0.00 0.24 0.91 -0.75 4.13 4.52 2vrqA1 VAL 464 HB 0.06 -0.07 -0.03 -0.04 2.12 2.04 2vrqA1 VAL 464 HG13 0.07 0.05 -0.18 -0.04 0.97 0.86 2vrqA1 VAL 464 HG23 0.02 -0.00 -0.33 -0.04 0.95 0.59 2vrqA1 LYS 465 H -0.05 0.35 0.15 -0.55 8.42 8.31 2vrqA1 LYS 465 HA -0.58 0.08 0.61 -0.75 4.32 3.67 2vrqA1 LYS 465 HB2 -0.27 0.04 0.10 -0.04 1.87 1.69 2vrqA1 LYS 465 HB3 -0.10 0.01 -0.23 -0.04 1.79 1.44 2vrqA1 LYS 465 HG2 -0.04 0.03 -0.18 -0.04 1.46 1.23 2vrqA1 LYS 465 HG3 -0.06 0.12 -0.19 -0.04 1.46 1.28 2vrqA1 LYS 465 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.64 2vrqA1 LYS 465 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2vrqA1 LYS 465 HE2 -0.01 0.04 0.00 -0.04 2.99 2.99 2vrqA1 LYS 465 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2vrqA1 PRO 466 HA -0.03 0.21 0.44 -0.51 4.44 4.55 2vrqA1 PRO 466 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.20 2vrqA1 PRO 466 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2vrqA1 PRO 466 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 2vrqA1 PRO 466 HG3 -0.04 0.01 0.01 -0.04 2.03 1.98 2vrqA1 PRO 466 HD2 -0.32 0.11 0.17 -0.04 3.68 3.60 2vrqA1 PRO 466 HD3 -1.29 0.08 0.20 -0.04 3.65 2.60 2vrqA1 ALA 467 H 0.04 0.45 0.44 -0.55 8.40 8.79 2vrqA1 ALA 467 HA 0.03 0.11 0.72 -0.75 4.34 4.45 2vrqA1 ALA 467 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2vrqA1 PRO 468 HA 0.12 0.18 0.65 -0.51 4.44 4.88 2vrqA1 PRO 468 HB2 0.05 -0.04 0.03 -0.04 2.28 2.28 2vrqA1 PRO 468 HB3 0.06 0.05 0.14 -0.04 2.02 2.23 2vrqA1 PRO 468 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 2vrqA1 PRO 468 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 2vrqA1 PRO 468 HD2 0.04 0.09 0.25 -0.04 3.68 4.01 2vrqA1 PRO 468 HD3 0.04 0.16 0.22 -0.04 3.65 4.03 2vrqA1 PHE 469 H 0.25 0.69 0.16 -0.55 8.34 8.88 2vrqA1 PHE 469 HA 0.09 0.13 0.86 -0.75 4.62 4.95 2vrqA1 PHE 469 HB2 0.10 0.04 -0.31 -0.04 3.15 2.93 2vrqA1 PHE 469 HB3 0.14 -0.10 -0.30 -0.04 3.06 2.76 2vrqA1 PHE 469 HD2 0.13 0.03 -0.14 -0.04 7.28 7.26 2vrqA1 PHE 469 HE2 0.13 0.08 -0.15 -0.04 7.38 7.41 2vrqA1 PHE 469 HZ 0.14 0.04 -0.35 -0.04 7.32 7.10 2vrqA1 ARG 470 H -0.37 0.12 0.10 -0.55 8.46 7.76 2vrqA1 ARG 470 HA -0.34 0.24 0.88 -0.75 4.34 4.37 2vrqA1 ARG 470 HB2 -0.16 0.00 -0.00 -0.04 1.90 1.70 2vrqA1 ARG 470 HB3 -0.24 0.02 0.12 -0.04 1.80 1.65 2vrqA1 ARG 470 HG2 -0.10 0.07 -0.02 -0.04 1.67 1.58 2vrqA1 ARG 470 HG3 -0.04 -0.05 -0.36 -0.04 1.67 1.17 2vrqA1 ARG 470 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.08 2vrqA1 ARG 470 HD3 -0.05 0.01 0.00 -0.04 3.22 3.14 2vrqA1 ASP 471 H -1.09 0.03 0.00 -0.55 8.40 6.79 2vrqA1 ASP 471 HA -0.25 0.13 0.39 -0.75 4.63 4.14 2vrqA1 ASP 471 HB2 -0.20 -0.06 0.14 -0.04 2.71 2.55 2vrqA1 ASP 471 HB3 -0.11 0.14 0.24 -0.04 2.70 2.92 2vrqA1 PHE 472 H -0.56 0.72 -0.01 -0.55 8.34 7.94 2vrqA1 PHE 472 HA 0.00 0.16 0.75 -0.75 4.62 4.79 2vrqA1 PHE 472 HB2 0.08 0.09 -0.12 -0.04 3.15 3.15 2vrqA1 PHE 472 HB3 0.13 -0.07 -0.30 -0.04 3.06 2.78 2vrqA1 PHE 472 HD2 -0.14 -0.08 -0.56 -0.04 7.28 6.45 2vrqA1 PHE 472 HE2 0.01 0.07 -0.15 -0.04 7.38 7.28 2vrqA1 PHE 472 HZ 0.02 0.17 -0.28 -0.04 7.32 7.19 2vrqA1 LYS 473 H 0.22 0.70 0.33 -0.55 8.42 9.12 2vrqA1 LYS 473 HA -0.02 0.17 0.96 -0.75 4.32 4.67 2vrqA1 LYS 473 HB2 -0.00 0.01 -0.09 -0.04 1.87 1.76 2vrqA1 LYS 473 HB3 0.06 -0.05 0.11 -0.04 1.79 1.87 2vrqA1 LYS 473 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.35 2vrqA1 LYS 473 HG3 0.04 -0.01 -0.24 -0.04 1.46 1.21 2vrqA1 LYS 473 HD2 -0.03 -0.02 0.16 -0.04 1.69 1.76 2vrqA1 LYS 473 HD3 -0.05 0.02 0.05 -0.04 1.68 1.66 2vrqA1 LYS 473 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2vrqA1 LYS 473 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2vrqA1 LEU 474 H 0.11 0.22 0.14 -0.55 8.37 8.29 2vrqA1 LEU 474 HA 0.14 0.30 1.12 -0.75 4.35 5.15 2vrqA1 LEU 474 HB2 0.25 0.01 -0.05 -0.04 1.64 1.80 2vrqA1 LEU 474 HB3 0.16 -0.01 0.21 -0.04 1.64 1.96 2vrqA1 LEU 474 HG 0.06 -0.05 -0.14 -0.04 1.64 1.47 2vrqA1 LEU 474 HD13 0.04 0.03 -0.19 -0.04 0.93 0.77 2vrqA1 LEU 474 HD23 0.07 0.00 -0.15 -0.04 0.89 0.77 2vrqA1 GLU 475 H 0.10 0.78 0.18 -0.55 8.60 9.12 2vrqA1 GLU 475 HA 0.05 0.11 0.96 -0.75 4.29 4.65 2vrqA1 GLU 475 HB2 0.05 -0.01 -0.21 -0.04 2.09 1.87 2vrqA1 GLU 475 HB3 0.07 0.03 0.10 -0.04 1.99 2.15 2vrqA1 GLU 475 HG2 0.05 0.02 -0.14 -0.04 2.34 2.22 2vrqA1 GLU 475 HG3 0.03 -0.00 0.04 -0.04 2.34 2.37 2vrqA1 GLY 476 H 0.04 0.16 0.10 -0.55 8.43 8.18 2vrqA1 GLY 476 HA2 0.02 -0.00 0.43 -0.51 4.01 3.95 2vrqA1 GLY 476 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 2vrqA1 GLY 477 H -0.01 0.08 0.06 -0.55 8.43 8.00 2vrqA1 GLY 477 HA2 -0.10 0.04 0.39 -0.51 4.01 3.83 2vrqA1 GLY 477 HA3 -0.14 0.10 0.40 -0.51 4.01 3.86 2vrqA1 HIS 478 H 0.07 0.17 -0.79 -0.55 8.41 7.31 2vrqA1 HIS 478 HA 0.01 0.29 1.09 -0.75 4.63 5.27 2vrqA1 HIS 478 HB2 0.02 0.16 0.09 -0.04 3.26 3.50 2vrqA1 HIS 478 HB3 0.03 -0.06 -0.06 -0.04 3.20 3.07 2vrqA1 HIS 478 HD2 0.02 0.16 0.02 -0.04 6.97 7.12 2vrqA1 HIS 478 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 2vrqA1 LEU 479 H 0.09 0.88 0.29 -0.55 8.37 9.09 2vrqA1 LEU 479 HA 0.12 0.29 1.04 -0.75 4.35 5.04 2vrqA1 LEU 479 HB2 0.01 -0.06 -0.11 -0.04 1.64 1.44 2vrqA1 LEU 479 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2vrqA1 LEU 479 HG 0.06 -0.00 -0.16 -0.04 1.64 1.50 2vrqA1 LEU 479 HD13 -0.17 -0.01 -0.19 -0.04 0.93 0.52 2vrqA1 LEU 479 HD23 -0.07 0.01 -0.40 -0.04 0.89 0.39 2vrqA1 ASN 480 H 0.14 0.62 0.28 -0.55 8.53 9.03 2vrqA1 ASN 480 HA 0.10 0.29 1.13 -0.75 4.76 5.53 2vrqA1 ASN 480 HB2 0.09 -0.04 0.17 -0.04 2.88 3.06 2vrqA1 ASN 480 HB3 0.08 0.02 -0.01 -0.04 2.79 2.84 2vrqA1 ASN 480 HD21 0.00 0.01 -0.10 -0.04 7.03 6.91 2vrqA1 ASN 480 HD22 0.06 0.02 -0.06 -0.04 7.74 7.72 2vrqA1 ALA 481 H 0.12 0.70 0.39 -0.55 8.40 9.06 2vrqA1 ALA 481 HA 0.29 0.20 1.09 -0.75 4.34 5.15 2vrqA1 ALA 481 HB3 0.25 -0.00 -0.13 -0.04 1.41 1.49 2vrqA1 SER 482 H 0.30 0.74 0.23 -0.55 8.46 9.19 2vrqA1 SER 482 HA 0.14 0.17 0.88 -0.75 4.49 4.93 2vrqA1 SER 482 HB2 0.13 0.04 0.18 -0.04 3.95 4.25 2vrqA1 SER 482 HB3 0.12 -0.02 -0.03 -0.04 3.93 3.95 2vrqA1 LEU 483 H 0.13 0.60 0.09 -0.55 8.37 8.65 2vrqA1 LEU 483 HA 0.03 0.08 0.41 -0.75 4.35 4.12 2vrqA1 LEU 483 HB2 0.06 -0.11 0.06 -0.04 1.64 1.61 2vrqA1 LEU 483 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.61 2vrqA1 LEU 483 HG 0.07 0.07 -0.10 -0.04 1.64 1.65 2vrqA1 LEU 483 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.67 2vrqA1 LEU 483 HD23 -0.11 -0.00 -0.20 -0.04 0.89 0.53 2vrqA1 PRO 484 HA 0.10 0.04 0.47 -0.51 4.44 4.54 2vrqA1 PRO 484 HB2 0.07 0.16 -0.14 -0.04 2.28 2.32 2vrqA1 PRO 484 HB3 0.10 -0.01 0.04 -0.04 2.02 2.11 2vrqA1 PRO 484 HG2 0.10 0.01 -0.05 -0.04 2.03 2.05 2vrqA1 PRO 484 HG3 0.24 0.03 0.03 -0.04 2.03 2.29 2vrqA1 PRO 484 HD2 -0.07 0.06 0.07 -0.04 3.68 3.70 2vrqA1 PRO 484 HD3 0.10 0.15 0.20 -0.04 3.65 4.06 2vrqA1 PRO 485 HA 0.06 0.20 0.27 -0.51 4.44 4.47 2vrqA1 PRO 485 HB2 0.03 0.05 -0.16 -0.04 2.28 2.16 2vrqA1 PRO 485 HB3 0.01 -0.04 -0.48 -0.04 2.02 1.48 2vrqA1 PRO 485 HG2 0.02 0.05 -0.11 -0.04 2.03 1.95 2vrqA1 PRO 485 HG3 0.03 -0.15 -0.41 -0.04 2.03 1.45 2vrqA1 PRO 485 HD2 0.05 0.10 0.09 -0.04 3.68 3.88 2vrqA1 PRO 485 HD3 0.06 0.06 0.10 -0.04 3.65 3.82 2vrqA1 MET 486 H 0.13 0.57 0.11 -0.55 8.47 8.74 2vrqA1 MET 486 HA 0.30 0.20 0.31 -0.75 4.52 4.57 2vrqA1 MET 486 HB2 0.34 -0.07 0.03 -0.04 2.15 2.40 2vrqA1 MET 486 HB3 0.10 -0.11 -0.07 -0.04 2.03 1.90 2vrqA1 MET 486 HG2 0.03 -0.01 -0.49 -0.04 2.63 2.11 2vrqA1 MET 486 HG3 0.07 0.05 -0.05 -0.04 2.56 2.59 2vrqA1 MET 486 HE3 -0.05 0.04 -0.32 -0.04 2.10 1.72 2vrqA1 SER 487 H 0.13 0.23 0.16 -0.55 8.46 8.44 2vrqA1 SER 487 HA 0.08 0.36 1.11 -0.75 4.49 5.29 2vrqA1 SER 487 HB2 0.01 -0.08 -0.13 -0.04 3.95 3.71 2vrqA1 SER 487 HB3 0.06 0.16 -0.46 -0.04 3.93 3.65 2vrqA1 VAL 488 H 0.04 0.59 0.35 -0.55 8.24 8.67 2vrqA1 VAL 488 HA 0.07 0.25 0.94 -0.75 4.13 4.64 2vrqA1 VAL 488 HB 0.02 -0.04 0.13 -0.04 2.12 2.18 2vrqA1 VAL 488 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 2vrqA1 VAL 488 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 2vrqA1 THR 489 H 0.08 0.65 0.35 -0.55 8.28 8.81 2vrqA1 THR 489 HA -0.03 0.27 1.16 -0.75 4.39 5.04 2vrqA1 THR 489 HB -0.15 -0.02 0.05 -0.04 4.32 4.16 2vrqA1 THR 489 HG23 -0.47 0.01 -0.20 -0.04 1.22 0.52 2vrqA1 VAL 490 H 0.04 0.62 0.39 -0.55 8.24 8.74 2vrqA1 VAL 490 HA 0.04 0.27 1.10 -0.75 4.13 4.78 2vrqA1 VAL 490 HB 0.08 -0.05 0.11 -0.04 2.12 2.22 2vrqA1 VAL 490 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 2vrqA1 VAL 490 HG23 0.19 0.01 -0.28 -0.04 0.95 0.83 2vrqA1 LEU 491 H -0.01 0.83 0.36 -0.55 8.37 9.01 2vrqA1 LEU 491 HA -0.01 0.23 1.15 -0.75 4.35 4.96 2vrqA1 LEU 491 HB2 -0.09 -0.06 0.11 -0.04 1.64 1.56 2vrqA1 LEU 491 HB3 -0.19 0.02 -0.04 -0.04 1.64 1.39 2vrqA1 LEU 491 HG -0.07 0.00 -0.19 -0.04 1.64 1.34 2vrqA1 LEU 491 HD13 -0.15 -0.02 -0.19 -0.04 0.93 0.54 2vrqA1 LEU 491 HD23 -0.11 0.00 -0.19 -0.04 0.89 0.54 2vrqA1 GLU 492 H -0.01 0.62 0.32 -0.55 8.60 9.00 2vrqA1 GLU 492 HA -0.20 0.33 1.13 -0.75 4.29 4.80 2vrqA1 GLU 492 HB2 0.10 0.01 -0.06 -0.04 2.09 2.10 2vrqA1 GLU 492 HB3 0.02 -0.09 0.14 -0.04 1.99 2.01 2vrqA1 GLU 492 HG2 -0.10 -0.03 -0.28 -0.04 2.34 1.88 2vrqA1 GLU 492 HG3 -0.41 0.07 -0.07 -0.04 2.34 1.88 2vrqA1 LEU 493 H -0.21 0.82 0.35 -0.55 8.37 8.78 2vrqA1 LEU 493 HA -0.06 0.31 1.05 -0.75 4.35 4.89 2vrqA1 LEU 493 HB2 -0.10 -0.05 0.11 -0.04 1.64 1.55 2vrqA1 LEU 493 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.45 2vrqA1 LEU 493 HG -0.11 0.09 -0.15 -0.04 1.64 1.43 2vrqA1 LEU 493 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.63 2vrqA1 LEU 493 HD23 -0.09 -0.01 -0.36 -0.04 0.89 0.39 2vrqA1 THR 494 H -0.03 0.67 0.37 -0.55 8.28 8.75 2vrqA1 THR 494 HA -0.05 0.15 0.98 -0.75 4.39 4.71 2vrqA1 THR 494 HB -0.01 0.01 0.02 -0.04 4.32 4.30 2vrqA1 THR 494 HG23 -0.01 0.06 0.03 -0.04 1.22 1.26 2vrqA1 ALA 495 H -0.03 0.15 0.14 -0.55 8.40 8.12 2vrqA1 ALA 495 HA -0.02 0.13 0.61 -0.75 4.34 4.31 2vrqA1 ALA 495 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 2vrqA1 GLY 496 H -0.01 0.65 0.25 -0.55 8.43 8.77 2vrqA1 GLY 496 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 2vrqA1 GLY 496 HA3 -0.00 0.18 0.54 -0.51 4.01 4.22