============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. TYR 7 0.840 60.673 1.211 18.058 -99.200 -91.000 TRP 9 1.040 64.492 9.213 11.850 -99.200 -91.000 TRP6 9 1.020 63.945 11.183 10.654 -99.200 -91.000 TRP 32 1.040 49.269 -9.774 48.031 -99.200 -91.000 TRP6 32 1.020 49.493 -7.462 48.473 -99.200 -91.000 TYR 41 0.840 43.320 4.743 30.801 -99.200 -91.000 PHE 55 1.000 37.081 -6.316 48.814 -99.200 -91.000 TRP 71 1.040 52.264 3.970 25.703 -99.200 -91.000 TRP6 71 1.020 54.526 4.656 25.597 -99.200 -91.000 TYR 78 0.840 51.789 17.984 20.353 -99.200 -91.000 TYR 80 0.840 55.053 14.038 19.648 -99.200 -91.000 TRP 86 1.040 41.290 12.022 19.256 -99.200 -91.000 TRP6 86 1.020 42.622 10.750 17.768 -99.200 -91.000 HIS 88 0.900 31.342 13.525 22.654 -99.200 -91.000 TRP 89 1.040 29.768 15.761 25.682 -99.200 -91.000 TRP6 89 1.020 31.572 17.081 24.889 -99.200 -91.000 HIS 90 0.900 27.009 12.436 22.990 -99.200 -91.000 HIS 93 0.900 30.807 2.449 31.236 -99.200 -91.000 TRP 95 1.040 31.982 13.487 30.599 -99.200 -91.000 TRP6 95 1.020 33.653 14.772 29.521 -99.200 -91.000 TYR 101 0.840 40.338 10.015 39.061 -99.200 -91.000 HIS 104 0.900 35.230 19.278 34.662 -99.200 -91.000 PHE 111 1.000 39.228 16.436 13.083 -99.200 -91.000 PHE 113 1.000 38.780 21.411 9.753 -99.200 -91.000 HIS 119 0.900 44.322 21.088 0.989 -99.200 -91.000 PHE 120 1.000 39.337 14.013 2.119 -99.200 -91.000 TYR 131 0.840 45.282 19.103 -3.495 -99.200 -91.000 HIS 134 0.900 39.079 20.176 6.183 -99.200 -91.000 HIS 146 0.900 21.644 7.224 3.767 -99.200 -91.000 PHE 148 1.000 30.144 -0.244 5.410 -99.200 -91.000 PHE 162 1.000 16.759 -0.592 23.670 -99.200 -91.000 HIS 164 0.900 25.187 0.059 25.978 -99.200 -91.000 PHE 167 1.000 23.136 -12.429 19.957 -99.200 -91.000 TYR 168 0.840 15.154 -4.832 22.406 -99.200 -91.000 PHE 172 1.000 24.359 -6.258 15.169 -99.200 -91.000 TYR 175 0.840 22.323 -6.521 8.656 -99.200 -91.000 TYR 180 0.840 34.842 -3.056 7.864 -99.200 -91.000 PHE 202 1.000 35.017 6.915 9.484 -99.200 -91.000 PHE 216 1.000 27.387 -3.580 7.712 -99.200 -91.000 PHE 219 1.000 31.556 1.883 10.547 -99.200 -91.000 HIS 221 0.900 28.452 -2.454 19.827 -99.200 -91.000 TRP 222 1.040 33.771 0.424 16.847 -99.200 -91.000 TRP6 222 1.020 35.811 1.534 16.365 -99.200 -91.000 TRP 223 1.040 25.911 4.296 11.917 -99.200 -91.000 TRP6 223 1.020 26.836 6.026 10.586 -99.200 -91.000 TYR 228 0.840 21.802 4.216 16.185 -99.200 -91.000 TYR 230 0.840 31.913 11.718 8.652 -99.200 -91.000 TYR 240 0.840 35.648 17.546 21.515 -99.200 -91.000 PHE 242 1.000 42.226 12.784 29.252 -99.200 -91.000 PHE 249 1.000 41.146 9.367 32.451 -99.200 -91.000 PHE 253 1.000 41.282 5.866 36.061 -99.200 -91.000 TRP 254 1.040 50.418 4.415 40.601 -99.200 -91.000 TRP6 254 1.020 50.363 2.059 40.436 -99.200 -91.000 TYR 265 0.840 54.022 -0.045 43.081 -99.200 -91.000 PHE 267 1.000 53.814 -0.846 37.488 -99.200 -91.000 PHE 291 1.000 53.931 -12.090 42.714 -99.200 -91.000 PHE 310 1.000 44.271 -18.091 32.012 -99.200 -91.000 HIS 326 0.900 42.554 -7.277 18.275 -99.200 -91.000 HIS 334 0.900 51.161 10.358 17.408 -99.200 -91.000 TRP 345 1.040 46.696 17.630 4.363 -99.200 -91.000 TRP6 345 1.020 47.171 15.576 5.446 -99.200 -91.000 TYR 350 0.840 41.486 2.021 0.496 -99.200 -91.000 PHE 352 1.000 48.522 6.071 -3.183 -99.200 -91.000 TYR 357 0.840 40.870 9.229 8.557 -99.200 -91.000 HIS 370 0.900 50.505 15.284 16.573 -99.200 -91.000 PHE 374 1.000 44.903 7.693 13.009 -99.200 -91.000 HIS 380 0.900 50.880 -3.797 9.536 -99.200 -91.000 PHE 402 1.000 54.563 16.028 5.131 -99.200 -91.000 PHE 409 1.000 57.778 4.521 14.844 -99.200 -91.000 HIS 410 0.900 54.616 0.387 21.955 -99.200 -91.000 TRP 412 1.040 50.074 0.392 19.894 -99.200 -91.000 TRP6 412 1.020 50.251 0.221 22.247 -99.200 -91.000 PHE 417 1.000 54.787 -8.224 28.015 -99.200 -91.000 TRP 422 1.040 40.804 -0.499 17.412 -99.200 -91.000 TRP6 422 1.020 42.332 0.934 16.315 -99.200 -91.000 PHE 423 1.000 37.114 -7.568 19.944 -99.200 -91.000 PHE 424 1.000 35.983 -3.412 13.811 -99.200 -91.000 HIS 441 0.900 38.836 -20.221 34.180 -99.200 -91.000 PHE 446 1.000 39.989 -15.210 32.037 -99.200 -91.000 TRP 451 1.040 36.258 -9.696 28.113 -99.200 -91.000 TRP6 451 1.020 38.478 -10.361 27.632 -99.200 -91.000 TRP 455 1.040 30.972 4.270 24.145 -99.200 -91.000 TRP6 455 1.020 31.083 5.218 21.978 -99.200 -91.000 PHE 458 1.000 35.602 3.185 20.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vvmB1 MET 1 HA -0.04 -0.07 0.20 -0.75 4.52 3.85 2vvmB1 MET 1 HB2 -0.07 0.04 0.06 -0.04 2.15 2.14 2vvmB1 MET 1 HB3 -0.09 0.00 -0.15 -0.04 2.03 1.75 2vvmB1 MET 1 HG2 -0.05 -0.03 0.01 -0.04 2.63 2.52 2vvmB1 MET 1 HG3 -0.08 0.07 -0.07 -0.04 2.56 2.44 2vvmB1 MET 1 HE3 -0.07 0.01 -0.11 -0.04 2.10 1.89 2vvmB1 THR 2 H -0.04 0.12 0.05 -0.55 8.28 7.86 2vvmB1 THR 2 HA -0.01 0.04 0.44 -0.75 4.39 4.11 2vvmB1 THR 2 HB -0.03 -0.03 0.01 -0.04 4.32 4.23 2vvmB1 THR 2 HG23 -0.02 0.04 -0.35 -0.04 1.22 0.85 2vvmB1 SER 3 H -0.00 0.69 0.27 -0.55 8.46 8.88 2vvmB1 SER 3 HA -0.14 0.10 0.76 -0.75 4.49 4.46 2vvmB1 SER 3 HB2 -0.21 0.02 0.04 -0.04 3.95 3.76 2vvmB1 SER 3 HB3 -0.12 0.17 0.08 -0.04 3.93 4.03 2vvmB1 ARG 4 H -0.13 0.05 0.17 -0.55 8.46 8.00 2vvmB1 ARG 4 HA -0.07 0.21 0.65 -0.75 4.34 4.37 2vvmB1 ARG 4 HB2 -0.07 -0.13 0.12 -0.04 1.90 1.77 2vvmB1 ARG 4 HB3 -0.05 0.03 0.05 -0.04 1.80 1.79 2vvmB1 ARG 4 HG2 -0.04 0.09 0.03 -0.04 1.67 1.70 2vvmB1 ARG 4 HG3 -0.06 -0.01 0.07 -0.04 1.67 1.63 2vvmB1 ARG 4 HD2 -0.01 0.00 0.03 -0.04 3.22 3.19 2vvmB1 ARG 4 HD3 -0.02 0.05 0.03 -0.04 3.22 3.24 2vvmB1 ASP 5 H -0.22 -0.08 -0.07 -0.55 8.40 7.48 2vvmB1 ASP 5 HA 0.01 0.09 0.48 -0.75 4.63 4.46 2vvmB1 ASP 5 HB2 -0.87 -0.01 -0.00 -0.04 2.71 1.79 2vvmB1 ASP 5 HB3 -0.31 -0.00 0.00 -0.04 2.70 2.34 2vvmB1 GLY 6 H 0.48 0.00 0.15 -0.55 8.43 8.52 2vvmB1 GLY 6 HA2 0.32 0.03 0.45 -0.51 4.01 4.30 2vvmB1 GLY 6 HA3 0.33 0.14 0.46 -0.51 4.01 4.43 2vvmB1 TYR 7 H -0.05 0.54 0.41 -0.55 8.29 8.63 2vvmB1 TYR 7 HA -0.14 0.30 0.88 -0.75 4.56 4.85 2vvmB1 TYR 7 HB2 -1.18 -0.06 0.03 -0.04 3.06 1.81 2vvmB1 TYR 7 HB3 -0.51 0.05 -0.01 -0.04 2.98 2.46 2vvmB1 TYR 7 HD2 -0.03 0.03 -0.16 -0.04 7.15 6.95 2vvmB1 TYR 7 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 2vvmB1 GLN 8 H -0.02 0.71 0.33 -0.55 8.47 8.94 2vvmB1 GLN 8 HA -0.13 0.25 0.81 -0.75 4.36 4.53 2vvmB1 GLN 8 HB2 -0.11 -0.02 -0.04 -0.04 2.15 1.95 2vvmB1 GLN 8 HB3 -0.06 0.02 0.04 -0.04 2.02 1.98 2vvmB1 GLN 8 HG2 -0.06 -0.02 -0.20 -0.04 2.40 2.07 2vvmB1 GLN 8 HG3 -0.12 0.07 0.11 -0.04 2.39 2.40 2vvmB1 GLN 8 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.80 2vvmB1 GLN 8 HE22 -0.06 0.05 -0.06 -0.04 7.69 7.58 2vvmB1 TRP 9 H 0.16 0.65 0.35 -0.55 7.97 8.59 2vvmB1 TRP 9 HA -0.00 0.46 0.78 -0.75 4.62 5.10 2vvmB1 TRP 9 HB2 0.06 -0.01 -0.10 -0.04 3.23 3.13 2vvmB1 TRP 9 HB3 0.06 -0.10 0.04 -0.04 3.23 3.19 2vvmB1 TRP 9 HD1 0.04 -0.06 -0.30 -0.04 7.22 6.86 2vvmB1 TRP 9 HE1 0.02 -0.01 -0.09 -0.04 10.20 10.08 2vvmB1 TRP 9 HE3 0.04 -0.15 -0.39 -0.04 7.59 7.05 2vvmB1 TRP 9 HZ2 0.02 0.01 -0.12 -0.04 7.44 7.31 2vvmB1 TRP 9 HZ3 0.04 0.10 -0.35 -0.04 7.13 6.88 2vvmB1 TRP 9 HH2 0.03 0.04 -0.08 -0.04 7.19 7.13 2vvmB1 THR 10 H -0.70 0.46 0.16 -0.55 8.28 7.66 2vvmB1 THR 10 HA -0.75 0.30 0.46 -0.75 4.39 3.64 2vvmB1 THR 10 HB -0.33 0.07 0.23 -0.04 4.32 4.25 2vvmB1 THR 10 HG23 -0.15 0.04 -0.01 -0.04 1.22 1.06 2vvmB1 PRO 11 HA -0.48 0.06 0.44 -0.51 4.44 3.95 2vvmB1 PRO 11 HB2 -0.16 0.02 0.11 -0.04 2.28 2.21 2vvmB1 PRO 11 HB3 -0.06 0.03 0.12 -0.04 2.02 2.07 2vvmB1 PRO 11 HG2 -0.09 0.04 0.13 -0.04 2.03 2.08 2vvmB1 PRO 11 HG3 -0.00 0.07 0.10 -0.04 2.03 2.15 2vvmB1 PRO 11 HD2 -0.34 0.16 0.29 -0.04 3.68 3.75 2vvmB1 PRO 11 HD3 -0.67 0.19 0.06 -0.04 3.65 3.19 2vvmB1 GLU 12 H -0.33 0.04 -0.32 -0.55 8.60 7.44 2vvmB1 GLU 12 HA -0.12 0.14 -0.07 -0.75 4.29 3.49 2vvmB1 GLU 12 HB2 -0.11 -0.02 0.04 -0.04 2.09 1.96 2vvmB1 GLU 12 HB3 -0.14 -0.01 0.10 -0.04 1.99 1.90 2vvmB1 GLU 12 HG2 -0.06 0.02 0.06 -0.04 2.34 2.31 2vvmB1 GLU 12 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.23 2vvmB1 THR 13 H -0.30 -0.02 -0.12 -0.55 8.28 7.29 2vvmB1 THR 13 HA -0.10 0.17 0.51 -0.75 4.39 4.22 2vvmB1 THR 13 HB -0.09 0.03 0.02 -0.04 4.32 4.24 2vvmB1 THR 13 HG23 -0.10 -0.02 -0.06 -0.04 1.22 0.99 2vvmB1 GLY 14 H -0.34 0.28 -0.18 -0.55 8.43 7.65 2vvmB1 GLY 14 HA2 -0.05 -0.00 0.31 -0.51 4.01 3.76 2vvmB1 GLY 14 HA3 0.05 0.06 0.61 -0.51 4.01 4.23 2vvmB1 LEU 15 H 0.26 0.07 0.18 -0.55 8.37 8.33 2vvmB1 LEU 15 HA 0.27 0.21 0.82 -0.75 4.35 4.90 2vvmB1 LEU 15 HB2 0.32 -0.12 0.08 -0.04 1.64 1.88 2vvmB1 LEU 15 HB3 0.19 -0.01 0.17 -0.04 1.64 1.95 2vvmB1 LEU 15 HG 0.25 0.08 -0.26 -0.04 1.64 1.67 2vvmB1 LEU 15 HD13 0.16 0.02 -0.15 -0.04 0.93 0.91 2vvmB1 LEU 15 HD23 0.04 -0.04 -0.02 -0.04 0.89 0.83 2vvmB1 THR 16 H 0.09 0.75 0.45 -0.55 8.28 9.03 2vvmB1 THR 16 HA 0.06 0.16 0.97 -0.75 4.39 4.82 2vvmB1 THR 16 HB -0.01 0.06 0.07 -0.04 4.32 4.41 2vvmB1 THR 16 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2vvmB1 GLN 17 H -0.01 0.18 0.20 -0.55 8.47 8.30 2vvmB1 GLN 17 HA -0.32 0.15 1.04 -0.75 4.36 4.47 2vvmB1 GLN 17 HB2 -0.08 -0.08 0.03 -0.04 2.15 1.99 2vvmB1 GLN 17 HB3 -0.10 -0.02 0.12 -0.04 2.02 1.99 2vvmB1 GLN 17 HG2 -0.28 0.20 -0.02 -0.04 2.40 2.25 2vvmB1 GLN 17 HG3 -0.98 0.04 0.12 -0.04 2.39 1.53 2vvmB1 GLN 17 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.84 2vvmB1 GLN 17 HE22 -0.34 -0.04 0.01 -0.04 7.69 7.28 2vvmB1 GLY 18 H -0.22 0.65 -0.04 -0.55 8.43 8.27 2vvmB1 GLY 18 HA2 -0.05 0.15 0.09 -0.51 4.01 3.69 2vvmB1 GLY 18 HA3 -0.06 0.07 0.66 -0.51 4.01 4.18 2vvmB1 VAL 19 H 0.09 0.35 0.15 -0.55 8.24 8.28 2vvmB1 VAL 19 HA 0.01 0.20 0.76 -0.75 4.13 4.35 2vvmB1 VAL 19 HB 0.02 0.03 0.02 -0.04 2.12 2.15 2vvmB1 VAL 19 HG13 -0.04 -0.01 -0.42 -0.04 0.97 0.46 2vvmB1 VAL 19 HG23 0.20 0.02 -0.13 -0.04 0.95 1.01 2vvmB1 PRO 20 HA 0.03 0.22 0.55 -0.51 4.44 4.73 2vvmB1 PRO 20 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.20 2vvmB1 PRO 20 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 2vvmB1 PRO 20 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 2vvmB1 PRO 20 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2vvmB1 PRO 20 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 2vvmB1 PRO 20 HD3 0.01 0.16 0.09 -0.04 3.65 3.86 2vvmB1 SER 21 H 0.02 0.87 0.38 -0.55 8.46 9.19 2vvmB1 SER 21 HA 0.10 0.04 0.52 -0.75 4.49 4.39 2vvmB1 SER 21 HB2 0.52 0.17 0.04 -0.04 3.95 4.63 2vvmB1 SER 21 HB3 0.10 -0.03 0.07 -0.04 3.93 4.02 2vvmB1 LEU 22 H 0.02 0.14 0.15 -0.55 8.37 8.13 2vvmB1 LEU 22 HA -0.05 0.22 0.56 -0.75 4.35 4.31 2vvmB1 LEU 22 HB2 -0.01 -0.15 0.04 -0.04 1.64 1.47 2vvmB1 LEU 22 HB3 -0.04 0.07 -0.11 -0.04 1.64 1.52 2vvmB1 LEU 22 HG -0.03 0.07 0.02 -0.04 1.64 1.65 2vvmB1 LEU 22 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 2vvmB1 LEU 22 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 2vvmB1 GLY 23 H -0.00 -0.04 -0.38 -0.55 8.43 7.46 2vvmB1 GLY 23 HA2 -0.20 0.09 0.40 -0.51 4.01 3.79 2vvmB1 GLY 23 HA3 -0.12 -0.01 0.26 -0.51 4.01 3.64 2vvmB1 VAL 24 H -0.16 0.38 -0.31 -0.55 8.24 7.60 2vvmB1 VAL 24 HA -0.38 0.06 0.56 -0.75 4.13 3.62 2vvmB1 VAL 24 HB -0.15 0.15 0.01 -0.04 2.12 2.08 2vvmB1 VAL 24 HG13 -0.19 0.03 -0.25 -0.04 0.97 0.52 2vvmB1 VAL 24 HG23 -0.16 -0.07 -0.25 -0.04 0.95 0.43 2vvmB1 ILE 25 H -0.68 0.34 0.27 -0.55 8.25 7.63 2vvmB1 ILE 25 HA -0.44 0.16 0.75 -0.75 4.18 3.89 2vvmB1 ILE 25 HB -1.55 -0.05 0.01 -0.04 1.89 0.26 2vvmB1 ILE 25 HG12 -1.21 0.01 -0.04 -0.04 1.49 0.21 2vvmB1 ILE 25 HG13 -1.91 -0.07 -0.11 -0.04 1.21 -0.92 2vvmB1 ILE 25 HG23 -0.44 0.04 -0.25 -0.04 0.93 0.25 2vvmB1 ILE 25 HD13 -1.11 0.02 -0.18 -0.04 0.88 -0.43 2vvmB1 SER 26 H -0.13 0.26 0.09 -0.55 8.46 8.13 2vvmB1 SER 26 HA -0.02 -0.01 0.62 -0.75 4.49 4.32 2vvmB1 SER 26 HB2 -0.08 0.00 -0.23 -0.04 3.95 3.61 2vvmB1 SER 26 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 2vvmB1 PRO 27 HA 0.04 0.07 0.39 -0.51 4.44 4.44 2vvmB1 PRO 27 HB2 0.08 0.01 0.10 -0.04 2.28 2.43 2vvmB1 PRO 27 HB3 0.05 -0.00 0.14 -0.04 2.02 2.17 2vvmB1 PRO 27 HG2 0.15 0.14 0.03 -0.04 2.03 2.31 2vvmB1 PRO 27 HG3 0.08 0.02 0.12 -0.04 2.03 2.21 2vvmB1 PRO 27 HD2 0.19 0.10 0.18 -0.04 3.68 4.11 2vvmB1 PRO 27 HD3 0.09 0.08 0.31 -0.04 3.65 4.08 2vvmB1 PRO 28 HA 0.15 0.18 0.36 -0.51 4.44 4.62 2vvmB1 PRO 28 HB2 0.13 0.04 0.03 -0.04 2.28 2.45 2vvmB1 PRO 28 HB3 0.05 0.04 0.13 -0.04 2.02 2.19 2vvmB1 PRO 28 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 2vvmB1 PRO 28 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2vvmB1 PRO 28 HD2 0.05 0.09 0.23 -0.04 3.68 4.01 2vvmB1 PRO 28 HD3 0.02 0.12 0.22 -0.04 3.65 3.98 2vvmB1 THR 29 H 0.13 0.20 -0.33 -0.55 8.28 7.73 2vvmB1 THR 29 HA -0.14 0.24 0.55 -0.75 4.39 4.30 2vvmB1 THR 29 HB 0.06 0.06 -0.01 -0.04 4.32 4.39 2vvmB1 THR 29 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.11 2vvmB1 ASN 30 H -0.60 0.29 0.24 -0.55 8.53 7.92 2vvmB1 ASN 30 HA -0.11 0.22 0.80 -0.75 4.76 4.91 2vvmB1 ASN 30 HB2 -0.06 0.04 0.20 -0.04 2.88 3.02 2vvmB1 ASN 30 HB3 -0.31 0.04 -0.04 -0.04 2.79 2.44 2vvmB1 ASN 30 HD21 0.07 0.54 0.21 -0.04 7.03 7.81 2vvmB1 ASN 30 HD22 0.07 -0.02 0.06 -0.04 7.74 7.79 2vvmB1 ILE 31 H -0.09 0.06 0.03 -0.55 8.25 7.71 2vvmB1 ILE 31 HA 0.07 0.31 0.79 -0.75 4.18 4.59 2vvmB1 ILE 31 HB 0.23 0.06 0.10 -0.04 1.89 2.24 2vvmB1 ILE 31 HG12 0.01 0.03 0.02 -0.04 1.49 1.51 2vvmB1 ILE 31 HG13 0.11 0.01 0.05 -0.04 1.21 1.34 2vvmB1 ILE 31 HG23 0.23 -0.01 -0.07 -0.04 0.93 1.04 2vvmB1 ILE 31 HD13 0.28 0.01 -0.04 -0.04 0.88 1.08 2vvmB1 TRP 40 HA 0.04 -0.08 0.23 -0.75 4.62 4.06 2vvmB1 TRP 40 HB2 0.04 0.12 0.06 -0.04 3.23 3.41 2vvmB1 TRP 40 HB3 0.03 0.02 -0.07 -0.04 3.23 3.17 2vvmB1 TRP 40 HD1 0.09 0.09 0.07 -0.04 7.22 7.43 2vvmB1 TRP 40 HE1 0.12 -0.03 -0.36 -0.04 10.20 9.89 2vvmB1 TRP 40 HE3 0.03 0.03 -0.41 -0.04 7.59 7.20 2vvmB1 TRP 40 HZ2 0.03 -0.03 0.23 -0.04 7.44 7.63 2vvmB1 TRP 40 HZ3 0.01 0.10 -0.24 -0.04 7.13 6.96 2vvmB1 TRP 40 HH2 -0.01 0.03 -0.11 -0.04 7.19 7.06 2vvmB1 ASP 41 H 0.31 0.32 0.28 -0.55 8.40 8.76 2vvmB1 ASP 41 HA 0.17 0.07 0.74 -0.75 4.63 4.86 2vvmB1 ASP 41 HB2 0.31 0.09 0.18 -0.04 2.71 3.25 2vvmB1 ASP 41 HB3 0.35 -0.00 0.05 -0.04 2.70 3.06 2vvmB1 VAL 42 H 0.21 0.48 0.21 -0.55 8.24 8.58 2vvmB1 VAL 42 HA 0.03 0.31 0.94 -0.75 4.13 4.66 2vvmB1 VAL 42 HB -0.01 -0.08 -0.14 -0.04 2.12 1.86 2vvmB1 VAL 42 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.59 2vvmB1 VAL 42 HG23 -0.10 0.02 -0.32 -0.04 0.95 0.51 2vvmB1 ILE 43 H -0.02 0.59 0.30 -0.55 8.25 8.57 2vvmB1 ILE 43 HA -0.22 0.27 0.95 -0.75 4.18 4.42 2vvmB1 ILE 43 HB -0.06 -0.01 0.09 -0.04 1.89 1.87 2vvmB1 ILE 43 HG12 -0.32 0.00 -0.06 -0.04 1.49 1.07 2vvmB1 ILE 43 HG13 -0.06 0.02 -0.32 -0.04 1.21 0.81 2vvmB1 ILE 43 HG23 -0.18 -0.02 -0.25 -0.04 0.93 0.45 2vvmB1 ILE 43 HD13 0.06 -0.01 -0.35 -0.04 0.88 0.54 2vvmB1 VAL 44 H -0.17 0.68 0.19 -0.55 8.24 8.39 2vvmB1 VAL 44 HA -0.07 0.20 1.04 -0.75 4.13 4.54 2vvmB1 VAL 44 HB -0.09 -0.03 0.07 -0.04 2.12 2.03 2vvmB1 VAL 44 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.81 2vvmB1 VAL 44 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.66 2vvmB1 ILE 45 H -0.06 0.71 0.30 -0.55 8.25 8.65 2vvmB1 ILE 45 HA -0.13 0.22 0.99 -0.75 4.18 4.50 2vvmB1 ILE 45 HB -0.01 -0.15 0.29 -0.04 1.89 1.98 2vvmB1 ILE 45 HG12 -0.09 0.04 -0.08 -0.04 1.49 1.31 2vvmB1 ILE 45 HG13 -0.07 0.02 -0.18 -0.04 1.21 0.94 2vvmB1 ILE 45 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2vvmB1 ILE 45 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 2vvmB1 GLY 46 H -0.14 0.72 0.25 -0.55 8.43 8.71 2vvmB1 GLY 46 HA2 -0.10 -0.10 0.46 -0.51 4.01 3.75 2vvmB1 GLY 46 HA3 -0.04 0.10 0.72 -0.51 4.01 4.28 2vvmB1 GLY 47 H -0.11 0.11 0.10 -0.55 8.43 7.99 2vvmB1 GLY 47 HA2 -0.05 0.25 0.69 -0.51 4.01 4.39 2vvmB1 GLY 47 HA3 -0.07 0.11 0.32 -0.51 4.01 3.86 2vvmB1 GLY 48 H -0.07 0.12 -0.23 -0.55 8.43 7.70 2vvmB1 GLY 48 HA2 -0.20 0.06 0.31 -0.51 4.01 3.66 2vvmB1 GLY 48 HA3 -0.08 0.03 0.23 -0.51 4.01 3.68 2vvmB1 TYR 49 H -0.12 0.21 0.10 -0.55 8.29 7.93 2vvmB1 TYR 49 HA -0.33 0.15 0.29 -0.75 4.56 3.92 2vvmB1 TYR 49 HB2 -0.05 -0.07 0.13 -0.04 3.06 3.03 2vvmB1 TYR 49 HB3 -0.16 0.05 -0.03 -0.04 2.98 2.80 2vvmB1 TYR 49 HD2 -0.42 -0.01 0.03 -0.04 7.15 6.70 2vvmB1 TYR 49 HE2 -0.08 0.04 -0.10 -0.04 6.85 6.66 2vvmB1 CYS 50 H -0.00 -0.00 -0.28 -0.55 8.50 7.67 2vvmB1 CYS 50 HA -0.01 0.22 0.36 -0.75 4.58 4.40 2vvmB1 CYS 50 HB2 -0.06 -0.21 0.10 -0.04 2.97 2.76 2vvmB1 CYS 50 HB3 -0.05 0.03 0.05 -0.04 2.97 2.96 2vvmB1 GLY 51 H -0.04 -0.02 -0.20 -0.55 8.43 7.62 2vvmB1 GLY 51 HA2 -0.02 0.08 0.37 -0.51 4.01 3.92 2vvmB1 GLY 51 HA3 -0.04 0.43 0.26 -0.51 4.01 4.15 2vvmB1 LEU 52 H -0.08 0.53 -0.27 -0.55 8.37 8.00 2vvmB1 LEU 52 HA 0.07 0.09 0.38 -0.75 4.35 4.14 2vvmB1 LEU 52 HB2 -0.32 -0.05 -0.02 -0.04 1.64 1.21 2vvmB1 LEU 52 HB3 -0.08 -0.00 -0.10 -0.04 1.64 1.42 2vvmB1 LEU 52 HG -0.09 0.04 -0.21 -0.04 1.64 1.34 2vvmB1 LEU 52 HD13 -0.32 -0.04 -0.12 -0.04 0.93 0.41 2vvmB1 LEU 52 HD23 0.26 0.01 -0.08 -0.04 0.89 1.04 2vvmB1 THR 53 H -0.07 0.45 -0.28 -0.55 8.28 7.84 2vvmB1 THR 53 HA 0.26 0.04 0.38 -0.75 4.39 4.32 2vvmB1 THR 53 HB 0.04 0.03 0.14 -0.04 4.32 4.50 2vvmB1 THR 53 HG23 0.14 0.03 -0.17 -0.04 1.22 1.18 2vvmB1 ALA 54 H 0.03 0.48 -0.10 -0.55 8.40 8.27 2vvmB1 ALA 54 HA 0.04 0.09 0.35 -0.75 4.34 4.06 2vvmB1 ALA 54 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 2vvmB1 THR 55 H 0.03 0.61 -0.20 -0.55 8.28 8.17 2vvmB1 THR 55 HA 0.01 0.02 0.30 -0.75 4.39 3.97 2vvmB1 THR 55 HB 0.04 0.03 0.07 -0.04 4.32 4.41 2vvmB1 THR 55 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 2vvmB1 ARG 56 H 0.10 0.54 -0.21 -0.55 8.46 8.34 2vvmB1 ARG 56 HA 0.06 0.01 0.40 -0.75 4.34 4.06 2vvmB1 ARG 56 HB2 0.24 0.07 0.14 -0.04 1.90 2.31 2vvmB1 ARG 56 HB3 0.21 0.02 0.15 -0.04 1.80 2.15 2vvmB1 ARG 56 HG2 0.09 -0.01 -0.02 -0.04 1.67 1.70 2vvmB1 ARG 56 HG3 0.19 -0.07 0.01 -0.04 1.67 1.76 2vvmB1 ARG 56 HD2 0.06 0.02 -0.47 -0.04 3.22 2.79 2vvmB1 ARG 56 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.08 2vvmB1 ASP 57 H 0.09 0.60 -0.11 -0.55 8.40 8.44 2vvmB1 ASP 57 HA 0.07 0.00 0.37 -0.75 4.63 4.32 2vvmB1 ASP 57 HB2 0.06 0.12 0.15 -0.04 2.71 3.00 2vvmB1 ASP 57 HB3 0.06 -0.02 -0.07 -0.04 2.70 2.64 2vvmB1 LEU 58 H 0.06 0.58 -0.16 -0.55 8.37 8.30 2vvmB1 LEU 58 HA 0.18 0.03 0.31 -0.75 4.35 4.12 2vvmB1 LEU 58 HB2 0.04 0.04 0.07 -0.04 1.64 1.76 2vvmB1 LEU 58 HB3 0.08 -0.02 -0.11 -0.04 1.64 1.55 2vvmB1 LEU 58 HG -0.02 0.03 0.04 -0.04 1.64 1.65 2vvmB1 LEU 58 HD13 -0.06 -0.04 -0.23 -0.04 0.93 0.56 2vvmB1 LEU 58 HD23 -0.29 -0.00 -0.05 -0.04 0.89 0.50 2vvmB1 THR 59 H 0.07 0.62 -0.03 -0.55 8.28 8.39 2vvmB1 THR 59 HA 0.11 0.27 0.50 -0.75 4.39 4.51 2vvmB1 THR 59 HB 0.02 -0.08 0.02 -0.04 4.32 4.24 2vvmB1 THR 59 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 2vvmB1 VAL 60 H 0.06 0.51 -0.16 -0.55 8.24 8.10 2vvmB1 VAL 60 HA 0.02 0.04 0.47 -0.75 4.13 3.91 2vvmB1 VAL 60 HB 0.05 0.09 0.13 -0.04 2.12 2.34 2vvmB1 VAL 60 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 2vvmB1 VAL 60 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 2vvmB1 ALA 61 H 0.11 0.39 -0.30 -0.55 8.40 8.06 2vvmB1 ALA 61 HA 0.04 0.02 0.48 -0.75 4.34 4.13 2vvmB1 ALA 61 HB3 0.21 -0.02 0.10 -0.04 1.41 1.65 2vvmB1 GLY 62 H 0.04 0.32 -0.57 -0.55 8.43 7.68 2vvmB1 GLY 62 HA2 -0.06 0.04 0.21 -0.51 4.01 3.70 2vvmB1 GLY 62 HA3 -0.18 0.07 0.56 -0.51 4.01 3.95 2vvmB1 PHE 63 H 0.19 0.54 0.04 -0.55 8.34 8.56 2vvmB1 PHE 63 HA 0.04 0.09 0.63 -0.75 4.62 4.62 2vvmB1 PHE 63 HB2 0.04 -0.04 -0.13 -0.04 3.15 2.98 2vvmB1 PHE 63 HB3 0.06 -0.06 -0.16 -0.04 3.06 2.85 2vvmB1 PHE 63 HD2 0.04 0.02 -0.05 -0.04 7.28 7.24 2vvmB1 PHE 63 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 2vvmB1 PHE 63 HZ 0.02 0.19 -0.11 -0.04 7.32 7.39 2vvmB1 LYS 64 H 0.18 0.13 0.21 -0.55 8.42 8.39 2vvmB1 LYS 64 HA 0.22 0.24 0.73 -0.75 4.32 4.75 2vvmB1 LYS 64 HB2 0.08 0.07 0.17 -0.04 1.87 2.15 2vvmB1 LYS 64 HB3 0.19 -0.20 0.26 -0.04 1.79 2.00 2vvmB1 LYS 64 HG2 0.60 -0.04 -0.15 -0.04 1.46 1.82 2vvmB1 LYS 64 HG3 0.20 0.10 0.05 -0.04 1.46 1.77 2vvmB1 LYS 64 HD2 -0.15 0.02 0.02 -0.04 1.69 1.54 2vvmB1 LYS 64 HD3 -0.28 -0.01 0.03 -0.04 1.68 1.38 2vvmB1 LYS 64 HE2 -2.03 -0.03 -0.11 -0.04 2.99 0.78 2vvmB1 LYS 64 HE3 -0.42 0.04 -0.09 -0.04 2.99 2.47 2vvmB1 THR 65 H 0.25 0.78 0.40 -0.55 8.28 9.16 2vvmB1 THR 65 HA 0.10 0.22 0.99 -0.75 4.39 4.95 2vvmB1 THR 65 HB 0.02 -0.00 0.07 -0.04 4.32 4.37 2vvmB1 THR 65 HG23 -0.05 -0.04 -0.25 -0.04 1.22 0.84 2vvmB1 LEU 66 H -0.32 0.73 0.40 -0.55 8.37 8.64 2vvmB1 LEU 66 HA -0.74 0.25 1.01 -0.75 4.35 4.12 2vvmB1 LEU 66 HB2 -2.86 0.04 0.01 -0.04 1.64 -1.21 2vvmB1 LEU 66 HB3 -0.97 0.02 0.19 -0.04 1.64 0.83 2vvmB1 LEU 66 HG -0.70 -0.07 -0.40 -0.04 1.64 0.42 2vvmB1 LEU 66 HD13 -0.62 0.02 -0.31 -0.04 0.93 -0.02 2vvmB1 LEU 66 HD23 -0.78 0.01 -0.11 -0.04 0.89 -0.04 2vvmB1 LEU 67 H -0.24 0.79 0.33 -0.55 8.37 8.70 2vvmB1 LEU 67 HA -0.20 0.27 1.02 -0.75 4.35 4.69 2vvmB1 LEU 67 HB2 -0.05 0.01 0.00 -0.04 1.64 1.56 2vvmB1 LEU 67 HB3 0.02 -0.02 0.13 -0.04 1.64 1.72 2vvmB1 LEU 67 HG -0.12 0.15 -0.15 -0.04 1.64 1.49 2vvmB1 LEU 67 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.79 2vvmB1 LEU 67 HD23 -0.23 -0.06 -0.43 -0.04 0.89 0.14 2vvmB1 LEU 68 H -0.26 0.64 0.31 -0.55 8.37 8.52 2vvmB1 LEU 68 HA -0.37 0.26 1.01 -0.75 4.35 4.49 2vvmB1 LEU 68 HB2 -0.26 -0.10 0.11 -0.04 1.64 1.35 2vvmB1 LEU 68 HB3 -0.32 0.10 -0.00 -0.04 1.64 1.38 2vvmB1 LEU 68 HG -0.49 0.02 -0.25 -0.04 1.64 0.88 2vvmB1 LEU 68 HD13 -0.45 -0.00 -0.16 -0.04 0.93 0.27 2vvmB1 LEU 68 HD23 -0.96 0.02 -0.19 -0.04 0.89 -0.28 2vvmB1 GLU 69 H -0.40 0.86 0.37 -0.55 8.60 8.88 2vvmB1 GLU 69 HA -0.25 -0.04 1.00 -0.75 4.29 4.24 2vvmB1 GLU 69 HB2 -0.40 -0.07 -0.13 -0.04 2.09 1.45 2vvmB1 GLU 69 HB3 -0.92 0.17 0.04 -0.04 1.99 1.24 2vvmB1 GLU 69 HG2 0.07 0.26 -0.03 -0.04 2.34 2.60 2vvmB1 GLU 69 HG3 -0.07 0.06 -0.21 -0.04 2.34 2.08 2vvmB1 ALA 70 H -0.31 0.08 0.14 -0.55 8.40 7.77 2vvmB1 ALA 70 HA -0.31 0.05 0.11 -0.75 4.34 3.43 2vvmB1 ALA 70 HB3 -1.15 0.01 0.05 -0.04 1.41 0.28 2vvmB1 ARG 71 H -0.25 -0.03 -0.03 -0.55 8.46 7.60 2vvmB1 ARG 71 HA -0.11 0.18 0.54 -0.75 4.34 4.20 2vvmB1 ARG 71 HB2 -0.12 0.12 0.08 -0.04 1.90 1.94 2vvmB1 ARG 71 HB3 -0.18 -0.08 0.17 -0.04 1.80 1.68 2vvmB1 ARG 71 HG2 0.01 0.04 0.00 -0.04 1.67 1.69 2vvmB1 ARG 71 HG3 -0.16 -0.07 0.03 -0.04 1.67 1.44 2vvmB1 ARG 71 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.01 2vvmB1 ARG 71 HD3 -0.22 0.03 -0.04 -0.04 3.22 2.94 2vvmB1 ASP 72 H -0.13 0.09 0.18 -0.55 8.40 7.98 2vvmB1 ASP 72 HA -0.05 0.21 0.80 -0.75 4.63 4.84 2vvmB1 ASP 72 HB2 -0.15 0.13 0.21 -0.04 2.71 2.86 2vvmB1 ASP 72 HB3 -0.08 0.05 0.13 -0.04 2.70 2.77 2vvmB1 ARG 73 H -0.15 0.02 -0.30 -0.55 8.46 7.48 2vvmB1 ARG 73 HA -0.56 0.30 0.88 -0.75 4.34 4.21 2vvmB1 ARG 73 HB2 -0.34 0.06 -0.25 -0.04 1.90 1.33 2vvmB1 ARG 73 HB3 -0.36 0.01 -0.40 -0.04 1.80 1.01 2vvmB1 ARG 73 HG2 -0.42 -0.21 -0.07 -0.04 1.67 0.93 2vvmB1 ARG 73 HG3 -0.38 -0.02 -0.25 -0.04 1.67 0.98 2vvmB1 ARG 73 HD2 -0.70 0.08 -0.12 -0.04 3.22 2.45 2vvmB1 ARG 73 HD3 -0.97 -0.01 -0.11 -0.04 3.22 2.09 2vvmB1 ILE 74 H -0.41 0.63 0.23 -0.55 8.25 8.15 2vvmB1 ILE 74 HA -0.11 0.09 0.87 -0.75 4.18 4.28 2vvmB1 ILE 74 HB -0.20 0.01 0.18 -0.04 1.89 1.84 2vvmB1 ILE 74 HG12 -0.43 0.25 0.13 -0.04 1.49 1.40 2vvmB1 ILE 74 HG13 -0.23 -0.12 -0.19 -0.04 1.21 0.63 2vvmB1 ILE 74 HG23 -0.48 0.01 -0.04 -0.04 0.93 0.39 2vvmB1 ILE 74 HD13 -0.25 0.01 -0.18 -0.04 0.88 0.42 2vvmB1 GLY 75 H -0.23 0.70 0.30 -0.55 8.43 8.65 2vvmB1 GLY 75 HA2 -0.50 -0.09 0.40 -0.51 4.01 3.32 2vvmB1 GLY 75 HA3 -0.11 0.31 0.77 -0.51 4.01 4.47 2vvmB1 GLY 76 H -0.10 0.23 -0.48 -0.55 8.43 7.53 2vvmB1 GLY 76 HA2 0.03 0.09 0.24 -0.51 4.01 3.86 2vvmB1 GLY 76 HA3 0.01 -0.11 0.39 -0.51 4.01 3.79 2vvmB1 ARG 77 H 0.05 0.05 0.26 -0.55 8.46 8.27 2vvmB1 ARG 77 HA -0.31 0.18 0.45 -0.75 4.34 3.90 2vvmB1 ARG 77 HB2 -0.05 -0.09 0.17 -0.04 1.90 1.90 2vvmB1 ARG 77 HB3 -0.31 -0.03 0.20 -0.04 1.80 1.61 2vvmB1 ARG 77 HG2 -0.56 0.08 0.06 -0.04 1.67 1.21 2vvmB1 ARG 77 HG3 0.05 -0.02 0.00 -0.04 1.67 1.67 2vvmB1 ARG 77 HD2 -0.05 -0.09 -0.15 -0.04 3.22 2.89 2vvmB1 ARG 77 HD3 0.08 0.28 -0.08 -0.04 3.22 3.45 2vvmB1 SER 78 H 0.19 0.48 -0.64 -0.55 8.46 7.94 2vvmB1 SER 78 HA 0.26 0.01 0.82 -0.75 4.49 4.82 2vvmB1 SER 78 HB2 0.24 -0.10 0.02 -0.04 3.95 4.07 2vvmB1 SER 78 HB3 0.36 -0.01 0.12 -0.04 3.93 4.36 2vvmB1 TRP 79 H 0.22 0.20 0.10 -0.55 7.97 7.94 2vvmB1 TRP 79 HA 0.06 0.00 0.39 -0.75 4.62 4.31 2vvmB1 TRP 79 HB2 -0.00 0.01 0.07 -0.04 3.23 3.26 2vvmB1 TRP 79 HB3 0.02 0.20 -0.10 -0.04 3.23 3.31 2vvmB1 TRP 79 HD1 0.41 -0.04 -0.44 -0.04 7.22 7.11 2vvmB1 TRP 79 HE1 -0.32 0.02 -0.18 -0.04 10.20 9.68 2vvmB1 TRP 79 HE3 -0.03 0.03 -0.18 -0.04 7.59 7.37 2vvmB1 TRP 79 HZ2 -0.34 -0.10 -0.18 -0.04 7.44 6.78 2vvmB1 TRP 79 HZ3 -0.05 0.21 -0.24 -0.04 7.13 7.00 2vvmB1 TRP 79 HH2 -0.07 0.19 -0.54 -0.04 7.19 6.72 2vvmB1 SER 80 H 0.18 0.11 0.20 -0.55 8.46 8.41 2vvmB1 SER 80 HA -0.22 0.39 1.12 -0.75 4.49 5.04 2vvmB1 SER 80 HB2 -0.09 0.17 -0.13 -0.04 3.95 3.86 2vvmB1 SER 80 HB3 -0.04 -0.11 -0.07 -0.04 3.93 3.67 2vvmB1 SER 81 H -0.14 0.62 0.31 -0.55 8.46 8.70 2vvmB1 SER 81 HA 0.03 0.22 0.95 -0.75 4.49 4.94 2vvmB1 SER 81 HB2 -0.14 -0.02 -0.06 -0.04 3.95 3.69 2vvmB1 SER 81 HB3 -0.10 -0.07 0.14 -0.04 3.93 3.86 2vvmB1 ASN 82 H 0.02 0.17 0.01 -0.55 8.53 8.18 2vvmB1 ASN 82 HA 0.00 0.25 0.63 -0.75 4.76 4.88 2vvmB1 ASN 82 HB2 0.00 0.02 0.07 -0.04 2.88 2.93 2vvmB1 ASN 82 HB3 -0.01 -0.03 -0.15 -0.04 2.79 2.57 2vvmB1 ASN 82 HD21 -0.03 0.06 -0.05 -0.04 7.03 6.96 2vvmB1 ASN 82 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.67 2vvmB1 ILE 83 H 0.16 0.70 0.24 -0.55 8.25 8.80 2vvmB1 ILE 83 HA 0.06 0.15 0.88 -0.75 4.18 4.51 2vvmB1 ILE 83 HB 0.25 0.03 0.06 -0.04 1.89 2.19 2vvmB1 ILE 83 HG12 0.01 0.07 -0.15 -0.04 1.49 1.38 2vvmB1 ILE 83 HG13 0.08 -0.08 -0.67 -0.04 1.21 0.51 2vvmB1 ILE 83 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 2vvmB1 ILE 83 HD13 -0.17 -0.00 -0.07 -0.04 0.88 0.60 2vvmB1 ASP 84 H 0.04 0.21 0.10 -0.55 8.40 8.20 2vvmB1 ASP 84 HA 0.03 0.06 0.30 -0.75 4.63 4.27 2vvmB1 ASP 84 HB2 0.07 0.08 -0.08 -0.04 2.71 2.73 2vvmB1 ASP 84 HB3 0.03 -0.00 0.22 -0.04 2.70 2.91 2vvmB1 GLY 85 H 0.04 0.04 -0.39 -0.55 8.43 7.58 2vvmB1 GLY 85 HA2 0.02 0.00 0.18 -0.51 4.01 3.70 2vvmB1 GLY 85 HA3 0.03 0.10 0.33 -0.51 4.01 3.97 2vvmB1 TYR 86 H 0.10 0.27 -0.33 -0.55 8.29 7.78 2vvmB1 TYR 86 HA -0.14 0.28 0.90 -0.75 4.56 4.85 2vvmB1 TYR 86 HB2 -0.13 -0.02 -0.10 -0.04 3.06 2.76 2vvmB1 TYR 86 HB3 -0.28 0.02 0.01 -0.04 2.98 2.69 2vvmB1 TYR 86 HD2 -0.93 -0.02 -0.22 -0.04 7.15 5.94 2vvmB1 TYR 86 HE2 -0.66 -0.03 -0.13 -0.04 6.85 6.00 2vvmB1 PRO 87 HA -0.20 0.14 0.54 -0.51 4.44 4.41 2vvmB1 PRO 87 HB2 -0.26 -0.12 -0.19 -0.04 2.28 1.67 2vvmB1 PRO 87 HB3 -0.18 0.02 -0.25 -0.04 2.02 1.57 2vvmB1 PRO 87 HG2 -0.45 0.05 0.04 -0.04 2.03 1.63 2vvmB1 PRO 87 HG3 -0.24 0.22 -0.03 -0.04 2.03 1.94 2vvmB1 PRO 87 HD2 -1.12 0.12 0.18 -0.04 3.68 2.83 2vvmB1 PRO 87 HD3 -0.34 0.20 0.12 -0.04 3.65 3.58 2vvmB1 TYR 88 H -0.04 0.77 0.33 -0.55 8.29 8.80 2vvmB1 TYR 88 HA -0.43 0.15 0.78 -0.75 4.56 4.30 2vvmB1 TYR 88 HB2 -0.21 0.03 0.21 -0.04 3.06 3.05 2vvmB1 TYR 88 HB3 -0.38 -0.00 -0.06 -0.04 2.98 2.50 2vvmB1 TYR 88 HD2 -0.24 0.07 0.02 -0.04 7.15 6.96 2vvmB1 TYR 88 HE2 -0.08 0.04 -0.11 -0.04 6.85 6.66 2vvmB1 GLU 89 H -0.35 0.26 0.08 -0.55 8.60 8.05 2vvmB1 GLU 89 HA -0.14 -0.01 0.64 -0.75 4.29 4.02 2vvmB1 GLU 89 HB2 -0.09 0.07 0.14 -0.04 2.09 2.17 2vvmB1 GLU 89 HB3 -0.09 0.08 -0.08 -0.04 1.99 1.86 2vvmB1 GLU 89 HG2 -0.20 0.08 -0.13 -0.04 2.34 2.05 2vvmB1 GLU 89 HG3 -0.25 0.06 0.00 -0.04 2.34 2.12 2vvmB1 MET 90 H -0.36 0.57 0.40 -0.55 8.47 8.53 2vvmB1 MET 90 HA 0.11 0.06 0.25 -0.75 4.52 4.19 2vvmB1 MET 90 HB2 -1.41 -0.04 0.00 -0.04 2.15 0.66 2vvmB1 MET 90 HB3 -0.39 -0.10 -0.01 -0.04 2.03 1.50 2vvmB1 MET 90 HG2 -1.04 0.12 0.05 -0.04 2.63 1.72 2vvmB1 MET 90 HG3 -2.93 -0.03 -0.17 -0.04 2.56 -0.61 2vvmB1 MET 90 HE3 -0.12 -0.02 -0.24 -0.04 2.10 1.68 2vvmB1 GLY 91 H 0.13 -0.04 -0.16 -0.55 8.43 7.81 2vvmB1 GLY 91 HA2 0.34 0.19 0.79 -0.51 4.01 4.81 2vvmB1 GLY 91 HA3 0.17 0.19 0.46 -0.51 4.01 4.32 2vvmB1 GLY 92 H 0.04 0.54 0.41 -0.55 8.43 8.86 2vvmB1 GLY 92 HA2 0.04 0.04 0.46 -0.51 4.01 4.04 2vvmB1 GLY 92 HA3 0.09 -0.08 0.36 -0.51 4.01 3.86 2vvmB1 THR 93 H -0.02 0.05 0.24 -0.55 8.28 8.00 2vvmB1 THR 93 HA -0.17 0.08 0.97 -0.75 4.39 4.52 2vvmB1 THR 93 HB -1.11 0.01 0.16 -0.04 4.32 3.34 2vvmB1 THR 93 HG23 -1.31 -0.01 -0.14 -0.04 1.22 -0.28 2vvmB1 TRP 94 H 0.15 0.06 0.23 -0.55 7.97 7.86 2vvmB1 TRP 94 HA -0.09 0.31 0.51 -0.75 4.62 4.60 2vvmB1 TRP 94 HB2 -0.09 0.15 0.03 -0.04 3.23 3.28 2vvmB1 TRP 94 HB3 -0.12 -0.03 -0.21 -0.04 3.23 2.83 2vvmB1 TRP 94 HD1 -0.09 -0.05 -0.62 -0.04 7.22 6.42 2vvmB1 TRP 94 HE1 -0.07 0.07 -0.25 -0.04 10.20 9.90 2vvmB1 TRP 94 HE3 -0.03 -0.02 0.16 -0.04 7.59 7.65 2vvmB1 TRP 94 HZ2 0.07 0.05 -0.03 -0.04 7.44 7.49 2vvmB1 TRP 94 HZ3 0.27 -0.01 0.02 -0.04 7.13 7.37 2vvmB1 TRP 94 HH2 0.52 0.00 -0.03 -0.04 7.19 7.64 2vvmB1 VAL 95 H 0.07 0.68 0.39 -0.55 8.24 8.83 2vvmB1 VAL 95 HA -0.11 0.07 0.82 -0.75 4.13 4.15 2vvmB1 VAL 95 HB -0.04 -0.10 0.03 -0.04 2.12 1.96 2vvmB1 VAL 95 HG13 -0.15 -0.01 -0.25 -0.04 0.97 0.53 2vvmB1 VAL 95 HG23 -0.26 0.03 -0.19 -0.04 0.95 0.48 2vvmB1 HIS 96 H -0.14 0.19 0.23 -0.55 8.41 8.14 2vvmB1 HIS 96 HA -0.47 0.17 0.62 -0.75 4.63 4.19 2vvmB1 HIS 96 HB2 -0.48 0.28 -0.18 -0.04 3.26 2.85 2vvmB1 HIS 96 HB3 -0.61 -0.09 -0.04 -0.04 3.20 2.41 2vvmB1 HIS 96 HD2 -0.58 0.20 0.04 -0.04 6.97 6.59 2vvmB1 HIS 96 HE1 -2.16 0.07 -0.04 -0.04 7.75 5.58 2vvmB1 TRP 97 H -2.05 0.26 0.12 -0.55 7.97 5.75 2vvmB1 TRP 97 HA -1.15 0.10 0.54 -0.75 4.62 3.35 2vvmB1 TRP 97 HB2 -1.22 0.06 0.09 -0.04 3.23 2.11 2vvmB1 TRP 97 HB3 -3.21 0.02 0.08 -0.04 3.23 0.08 2vvmB1 TRP 97 HD1 -0.32 0.03 -0.17 -0.04 7.22 6.72 2vvmB1 TRP 97 HE1 -0.33 0.03 -0.04 -0.04 10.20 9.83 2vvmB1 TRP 97 HE3 -1.53 -0.04 0.01 -0.04 7.59 5.99 2vvmB1 TRP 97 HZ2 -0.23 0.02 -0.01 -0.04 7.44 7.18 2vvmB1 TRP 97 HZ3 -0.80 0.05 -0.01 -0.04 7.13 6.32 2vvmB1 TRP 97 HH2 -0.54 0.04 -0.01 -0.04 7.19 6.63 2vvmB1 HIS 98 H -0.04 0.06 -0.35 -0.55 8.41 7.53 2vvmB1 HIS 98 HA 0.01 0.20 0.69 -0.75 4.63 4.77 2vvmB1 HIS 98 HB2 -0.21 -0.03 -0.01 -0.04 3.26 2.98 2vvmB1 HIS 98 HB3 0.02 0.11 0.12 -0.04 3.20 3.41 2vvmB1 HIS 98 HD2 0.11 0.05 -0.25 -0.04 6.97 6.83 2vvmB1 HIS 98 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2vvmB1 GLN 99 H -0.14 0.40 -0.45 -0.55 8.47 7.74 2vvmB1 GLN 99 HA -0.27 0.15 0.83 -0.75 4.36 4.32 2vvmB1 GLN 99 HB2 -0.33 0.11 0.28 -0.04 2.15 2.17 2vvmB1 GLN 99 HB3 -0.68 -0.21 0.11 -0.04 2.02 1.20 2vvmB1 GLN 99 HG2 -2.95 0.09 -0.08 -0.04 2.40 -0.58 2vvmB1 GLN 99 HG3 -0.92 -0.01 -0.13 -0.04 2.39 1.29 2vvmB1 GLN 99 HE21 -0.70 0.09 0.03 -0.04 6.97 6.35 2vvmB1 GLN 99 HE22 -2.49 0.04 -0.04 -0.04 7.69 5.15 2vvmB1 SER 100 H 0.23 0.24 0.04 -0.55 8.46 8.43 2vvmB1 SER 100 HA 0.10 0.17 0.08 -0.75 4.49 4.09 2vvmB1 SER 100 HB2 0.02 0.13 0.06 -0.04 3.95 4.12 2vvmB1 SER 100 HB3 -0.10 -0.10 0.13 -0.04 3.93 3.82 2vvmB1 HIS 101 H 0.18 0.01 -0.07 -0.55 8.41 7.99 2vvmB1 HIS 101 HA 0.13 0.20 0.34 -0.75 4.63 4.54 2vvmB1 HIS 101 HB2 0.12 -0.01 0.15 -0.04 3.26 3.48 2vvmB1 HIS 101 HB3 0.12 0.07 -0.10 -0.04 3.20 3.25 2vvmB1 HIS 101 HD2 0.10 0.11 -0.07 -0.04 6.97 7.06 2vvmB1 HIS 101 HE1 0.17 0.03 0.02 -0.04 7.75 7.92 2vvmB1 VAL 102 H 0.18 0.00 -0.04 -0.55 8.24 7.83 2vvmB1 VAL 102 HA 0.28 0.11 0.45 -0.75 4.13 4.22 2vvmB1 VAL 102 HB 0.09 -0.13 -0.04 -0.04 2.12 2.00 2vvmB1 VAL 102 HG13 0.00 0.03 0.02 -0.04 0.97 0.98 2vvmB1 VAL 102 HG23 0.11 0.02 -0.08 -0.04 0.95 0.96 2vvmB1 TRP 103 H 0.27 0.53 -0.18 -0.55 7.97 8.05 2vvmB1 TRP 103 HA 0.03 -0.01 0.34 -0.75 4.62 4.22 2vvmB1 TRP 103 HB2 0.01 0.11 0.09 -0.04 3.23 3.40 2vvmB1 TRP 103 HB3 0.04 0.12 -0.01 -0.04 3.23 3.33 2vvmB1 TRP 103 HD1 0.04 0.08 -0.13 -0.04 7.22 7.17 2vvmB1 TRP 103 HE1 -0.06 0.05 -0.03 -0.04 10.20 10.12 2vvmB1 TRP 103 HE3 -0.01 -0.01 -0.29 -0.04 7.59 7.23 2vvmB1 TRP 103 HZ2 -0.12 0.05 -0.03 -0.04 7.44 7.31 2vvmB1 TRP 103 HZ3 0.01 0.05 -0.18 -0.04 7.13 6.97 2vvmB1 TRP 103 HH2 0.03 0.17 -0.01 -0.04 7.19 7.35 2vvmB1 ARG 104 H 0.16 0.42 -0.24 -0.55 8.46 8.25 2vvmB1 ARG 104 HA -0.02 0.03 0.39 -0.75 4.34 3.99 2vvmB1 ARG 104 HB2 0.05 0.12 0.15 -0.04 1.90 2.18 2vvmB1 ARG 104 HB3 0.07 0.07 0.15 -0.04 1.80 2.04 2vvmB1 ARG 104 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.61 2vvmB1 ARG 104 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2vvmB1 ARG 104 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.11 2vvmB1 ARG 104 HD3 -0.05 -0.02 -0.47 -0.04 3.22 2.64 2vvmB1 GLU 105 H 0.11 0.36 -0.23 -0.55 8.60 8.29 2vvmB1 GLU 105 HA -0.17 0.09 0.45 -0.75 4.29 3.91 2vvmB1 GLU 105 HB2 0.53 0.04 0.09 -0.04 2.09 2.72 2vvmB1 GLU 105 HB3 0.18 -0.00 -0.05 -0.04 1.99 2.07 2vvmB1 GLU 105 HG2 0.24 0.22 0.07 -0.04 2.34 2.83 2vvmB1 GLU 105 HG3 0.52 -0.08 -0.03 -0.04 2.34 2.71 2vvmB1 ILE 106 H 0.02 0.59 -0.09 -0.55 8.25 8.22 2vvmB1 ILE 106 HA 0.09 0.04 0.33 -0.75 4.18 3.89 2vvmB1 ILE 106 HB -0.71 0.09 0.08 -0.04 1.89 1.31 2vvmB1 ILE 106 HG12 -0.25 -0.02 -0.10 -0.04 1.49 1.08 2vvmB1 ILE 106 HG13 -0.22 0.11 -0.02 -0.04 1.21 1.04 2vvmB1 ILE 106 HG23 -0.54 -0.02 -0.41 -0.04 0.93 -0.08 2vvmB1 ILE 106 HD13 -0.12 -0.02 -0.22 -0.04 0.88 0.47 2vvmB1 THR 107 H -0.52 0.66 -0.20 -0.55 8.28 7.68 2vvmB1 THR 107 HA -0.24 0.00 0.42 -0.75 4.39 3.82 2vvmB1 THR 107 HB -0.28 0.00 0.01 -0.04 4.32 4.01 2vvmB1 THR 107 HG23 -0.71 -0.03 0.01 -0.04 1.22 0.45 2vvmB1 ARG 108 H -0.20 0.53 -0.10 -0.55 8.46 8.14 2vvmB1 ARG 108 HA -0.13 0.06 0.42 -0.75 4.34 3.93 2vvmB1 ARG 108 HB2 -0.19 0.02 0.13 -0.04 1.90 1.83 2vvmB1 ARG 108 HB3 -0.39 0.02 0.14 -0.04 1.80 1.53 2vvmB1 ARG 108 HG2 -0.33 0.03 -0.14 -0.04 1.67 1.19 2vvmB1 ARG 108 HG3 -0.16 -0.01 0.05 -0.04 1.67 1.51 2vvmB1 ARG 108 HD2 -0.15 -0.03 -0.03 -0.04 3.22 2.98 2vvmB1 ARG 108 HD3 -0.32 -0.03 -0.05 -0.04 3.22 2.77 2vvmB1 TYR 109 H -0.12 0.58 -0.20 -0.55 8.29 8.00 2vvmB1 TYR 109 HA -0.06 0.16 0.63 -0.75 4.56 4.54 2vvmB1 TYR 109 HB2 0.02 0.02 0.04 -0.04 3.06 3.10 2vvmB1 TYR 109 HB3 -0.04 -0.04 0.09 -0.04 2.98 2.96 2vvmB1 TYR 109 HD2 -0.20 0.00 -0.09 -0.04 7.15 6.82 2vvmB1 TYR 109 HE2 -1.06 -0.02 -0.11 -0.04 6.85 5.62 2vvmB1 LYS 110 H 0.04 0.30 -0.76 -0.55 8.42 7.45 2vvmB1 LYS 110 HA 0.24 -0.03 0.35 -0.75 4.32 4.12 2vvmB1 LYS 110 HB2 0.04 0.14 -0.12 -0.04 1.87 1.89 2vvmB1 LYS 110 HB3 0.05 -0.10 0.19 -0.04 1.79 1.89 2vvmB1 LYS 110 HG2 0.10 -0.04 0.05 -0.04 1.46 1.53 2vvmB1 LYS 110 HG3 0.04 0.17 -0.12 -0.04 1.46 1.50 2vvmB1 LYS 110 HD2 0.04 -0.06 0.01 -0.04 1.69 1.63 2vvmB1 LYS 110 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2vvmB1 LYS 110 HE2 0.03 0.07 -0.07 -0.04 2.99 2.98 2vvmB1 LYS 110 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 2vvmB1 MET 111 H 0.03 0.71 -0.06 -0.55 8.47 8.60 2vvmB1 MET 111 HA -0.07 0.23 0.83 -0.75 4.52 4.75 2vvmB1 MET 111 HB2 0.07 -0.01 -0.02 -0.04 2.15 2.15 2vvmB1 MET 111 HB3 0.11 -0.09 0.08 -0.04 2.03 2.09 2vvmB1 MET 111 HG2 -0.01 0.03 -0.08 -0.04 2.63 2.52 2vvmB1 MET 111 HG3 0.06 0.27 -0.32 -0.04 2.56 2.52 2vvmB1 MET 111 HE3 -0.34 -0.03 -0.14 -0.04 2.10 1.55 2vvmB1 HIS 112 H -0.03 0.20 -0.19 -0.55 8.41 7.84 2vvmB1 HIS 112 HA -0.32 0.06 0.28 -0.75 4.63 3.89 2vvmB1 HIS 112 HB2 0.01 0.04 -0.03 -0.04 3.26 3.24 2vvmB1 HIS 112 HB3 -0.48 -0.03 -0.05 -0.04 3.20 2.60 2vvmB1 HIS 112 HD2 -0.03 0.02 -0.17 -0.04 6.97 6.74 2vvmB1 HIS 112 HE1 -0.06 0.11 0.02 -0.04 7.75 7.78 2vvmB1 ASN 113 H -0.64 0.14 -0.43 -0.55 8.53 7.05 2vvmB1 ASN 113 HA -0.08 0.00 0.76 -0.75 4.76 4.69 2vvmB1 ASN 113 HB2 -0.31 0.00 0.00 -0.04 2.88 2.53 2vvmB1 ASN 113 HB3 -0.12 0.00 0.15 -0.04 2.79 2.78 2vvmB1 ASN 113 HD21 0.05 -0.00 -0.04 -0.04 7.03 7.00 2vvmB1 ASN 113 HD22 -0.09 0.04 -0.02 -0.04 7.74 7.63 2vvmB1 ALA 114 H -0.05 0.50 -0.57 -0.55 8.40 7.73 2vvmB1 ALA 114 HA -0.01 0.26 0.79 -0.75 4.34 4.62 2vvmB1 ALA 114 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 2vvmB1 LEU 115 H 0.01 0.17 -0.33 -0.55 8.37 7.68 2vvmB1 LEU 115 HA 0.02 0.17 0.99 -0.75 4.35 4.77 2vvmB1 LEU 115 HB2 0.02 0.01 -0.09 -0.04 1.64 1.55 2vvmB1 LEU 115 HB3 0.05 0.03 -0.02 -0.04 1.64 1.65 2vvmB1 LEU 115 HG 0.06 -0.03 -0.22 -0.04 1.64 1.40 2vvmB1 LEU 115 HD13 0.30 -0.01 -0.10 -0.04 0.93 1.09 2vvmB1 LEU 115 HD23 -0.24 -0.02 -0.32 -0.04 0.89 0.27 2vvmB1 SER 116 H 0.06 0.66 0.33 -0.55 8.46 8.96 2vvmB1 SER 116 HA 0.07 0.19 0.84 -0.75 4.49 4.84 2vvmB1 SER 116 HB2 0.04 -0.05 -0.06 -0.04 3.95 3.85 2vvmB1 SER 116 HB3 0.07 0.15 -0.05 -0.04 3.93 4.06 2vvmB1 PRO 117 HA 0.27 0.27 0.97 -0.51 4.44 5.44 2vvmB1 PRO 117 HB2 0.11 0.15 0.08 -0.04 2.28 2.58 2vvmB1 PRO 117 HB3 0.31 -0.06 0.12 -0.04 2.02 2.36 2vvmB1 PRO 117 HG2 0.08 0.07 0.12 -0.04 2.03 2.27 2vvmB1 PRO 117 HG3 0.11 -0.02 0.10 -0.04 2.03 2.17 2vvmB1 PRO 117 HD2 0.09 0.10 0.24 -0.04 3.68 4.06 2vvmB1 PRO 117 HD3 0.11 0.11 0.14 -0.04 3.65 3.97 2vvmB1 SER 118 H 0.06 0.61 0.36 -0.55 8.46 8.94 2vvmB1 SER 118 HA 0.06 0.20 0.58 -0.75 4.49 4.58 2vvmB1 SER 118 HB2 -0.29 0.10 0.24 -0.04 3.95 3.95 2vvmB1 SER 118 HB3 -0.24 -0.01 0.08 -0.04 3.93 3.71 2vvmB1 PHE 119 H -0.08 0.02 0.04 -0.55 8.34 7.77 2vvmB1 PHE 119 HA -0.13 0.24 0.68 -0.75 4.62 4.66 2vvmB1 PHE 119 HB2 -0.36 -0.06 0.10 -0.04 3.15 2.79 2vvmB1 PHE 119 HB3 -0.86 -0.07 -0.02 -0.04 3.06 2.07 2vvmB1 PHE 119 HD2 -0.14 -0.00 0.02 -0.04 7.28 7.12 2vvmB1 PHE 119 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.11 2vvmB1 PHE 119 HZ -0.08 -0.04 -0.04 -0.04 7.32 7.12 2vvmB1 ASN 120 H -0.00 0.34 0.06 -0.55 8.53 8.39 2vvmB1 ASN 120 HA -0.07 0.04 0.59 -0.75 4.76 4.57 2vvmB1 ASN 120 HB2 0.04 0.20 -0.20 -0.04 2.88 2.87 2vvmB1 ASN 120 HB3 0.08 0.04 0.06 -0.04 2.79 2.94 2vvmB1 ASN 120 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 2vvmB1 ASN 120 HD22 0.06 0.11 -0.03 -0.04 7.74 7.84 2vvmB1 PHE 121 H -0.04 0.17 0.02 -0.55 8.34 7.93 2vvmB1 PHE 121 HA 0.09 0.24 0.83 -0.75 4.62 5.03 2vvmB1 PHE 121 HB2 0.05 -0.00 0.07 -0.04 3.15 3.22 2vvmB1 PHE 121 HB3 0.11 0.01 0.18 -0.04 3.06 3.33 2vvmB1 PHE 121 HD2 -0.00 0.07 -0.15 -0.04 7.28 7.15 2vvmB1 PHE 121 HE2 -0.18 0.04 -0.10 -0.04 7.38 7.10 2vvmB1 PHE 121 HZ -0.58 0.01 -0.08 -0.04 7.32 6.63 2vvmB1 SER 122 H 0.14 0.12 -0.37 -0.55 8.46 7.80 2vvmB1 SER 122 HA 0.11 0.09 0.35 -0.75 4.49 4.29 2vvmB1 SER 122 HB2 0.07 0.02 0.08 -0.04 3.95 4.07 2vvmB1 SER 122 HB3 0.07 -0.04 0.05 -0.04 3.93 3.97 2vvmB1 ARG 123 H 0.13 0.24 -0.19 -0.55 8.46 8.09 2vvmB1 ARG 123 HA 0.07 0.15 0.61 -0.75 4.34 4.42 2vvmB1 ARG 123 HB2 0.06 -0.05 0.07 -0.04 1.90 1.94 2vvmB1 ARG 123 HB3 0.06 0.10 -0.15 -0.04 1.80 1.76 2vvmB1 ARG 123 HG2 0.08 -0.09 -0.15 -0.04 1.67 1.48 2vvmB1 ARG 123 HG3 0.08 0.00 -0.24 -0.04 1.67 1.47 2vvmB1 ARG 123 HD2 0.05 -0.01 -0.08 -0.04 3.22 3.14 2vvmB1 ARG 123 HD3 0.05 0.01 -0.08 -0.04 3.22 3.16 2vvmB1 GLY 124 H 0.05 0.13 0.14 -0.55 8.43 8.21 2vvmB1 GLY 124 HA2 0.04 -0.03 0.37 -0.51 4.01 3.88 2vvmB1 GLY 124 HA3 0.07 0.17 0.70 -0.51 4.01 4.44 2vvmB1 VAL 125 H 0.02 0.58 0.27 -0.55 8.24 8.56 2vvmB1 VAL 125 HA -0.05 0.06 0.26 -0.75 4.13 3.65 2vvmB1 VAL 125 HB -0.56 0.02 -0.02 -0.04 2.12 1.52 2vvmB1 VAL 125 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 2vvmB1 VAL 125 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 2vvmB1 ASN 126 H 0.04 0.05 -0.26 -0.55 8.53 7.81 2vvmB1 ASN 126 HA 0.07 0.17 0.35 -0.75 4.76 4.60 2vvmB1 ASN 126 HB2 0.07 0.07 -0.27 -0.04 2.88 2.71 2vvmB1 ASN 126 HB3 0.02 0.07 -0.15 -0.04 2.79 2.69 2vvmB1 ASN 126 HD21 0.07 -0.10 0.06 -0.04 7.03 7.02 2vvmB1 ASN 126 HD22 0.05 0.03 0.03 -0.04 7.74 7.80 2vvmB1 HIS 127 H -0.16 0.17 -0.09 -0.55 8.41 7.79 2vvmB1 HIS 127 HA -0.49 0.01 0.67 -0.75 4.63 4.06 2vvmB1 HIS 127 HB2 -0.02 0.02 0.12 -0.04 3.26 3.35 2vvmB1 HIS 127 HB3 -0.05 0.11 -0.10 -0.04 3.20 3.12 2vvmB1 HIS 127 HD2 -0.03 0.04 -0.09 -0.04 6.97 6.85 2vvmB1 HIS 127 HE1 0.70 0.02 -0.11 -0.04 7.75 8.31 2vvmB1 PHE 128 H -0.06 0.66 0.29 -0.55 8.34 8.68 2vvmB1 PHE 128 HA -0.26 0.25 0.88 -0.75 4.62 4.74 2vvmB1 PHE 128 HB2 -0.14 -0.04 -0.01 -0.04 3.15 2.92 2vvmB1 PHE 128 HB3 -0.18 -0.02 0.07 -0.04 3.06 2.90 2vvmB1 PHE 128 HD2 -0.19 -0.01 -0.20 -0.04 7.28 6.84 2vvmB1 PHE 128 HE2 -0.16 -0.00 -0.18 -0.04 7.38 7.00 2vvmB1 PHE 128 HZ -0.10 0.00 -0.06 -0.04 7.32 7.12 2vvmB1 GLN 129 H -0.50 0.72 0.38 -0.55 8.47 8.53 2vvmB1 GLN 129 HA -0.53 0.19 1.01 -0.75 4.36 4.28 2vvmB1 GLN 129 HB2 0.26 -0.06 0.00 -0.04 2.15 2.31 2vvmB1 GLN 129 HB3 0.12 0.06 0.25 -0.04 2.02 2.40 2vvmB1 GLN 129 HG2 -0.04 0.05 -0.18 -0.04 2.40 2.19 2vvmB1 GLN 129 HG3 -0.51 -0.06 -0.10 -0.04 2.39 1.68 2vvmB1 GLN 129 HE21 0.22 -0.01 -0.09 -0.04 6.97 7.04 2vvmB1 GLN 129 HE22 -0.05 -0.04 -0.11 -0.04 7.69 7.45 2vvmB1 LEU 130 H -0.64 0.84 0.38 -0.55 8.37 8.40 2vvmB1 LEU 130 HA -0.44 0.25 1.04 -0.75 4.35 4.45 2vvmB1 LEU 130 HB2 -0.80 -0.06 0.00 -0.04 1.64 0.75 2vvmB1 LEU 130 HB3 -0.37 -0.01 0.18 -0.04 1.64 1.40 2vvmB1 LEU 130 HG -0.08 -0.04 -0.25 -0.04 1.64 1.22 2vvmB1 LEU 130 HD13 0.06 0.04 -0.04 -0.04 0.93 0.94 2vvmB1 LEU 130 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 2vvmB1 ARG 131 H -0.04 0.86 0.48 -0.55 8.46 9.20 2vvmB1 ARG 131 HA -0.01 0.06 1.03 -0.75 4.34 4.67 2vvmB1 ARG 131 HB2 0.25 -0.09 0.28 -0.04 1.90 2.30 2vvmB1 ARG 131 HB3 0.28 0.13 0.13 -0.04 1.80 2.31 2vvmB1 ARG 131 HG2 -0.05 -0.11 -0.15 -0.04 1.67 1.32 2vvmB1 ARG 131 HG3 0.04 0.08 -0.11 -0.04 1.67 1.64 2vvmB1 ARG 131 HD2 0.14 0.02 -0.18 -0.04 3.22 3.16 2vvmB1 ARG 131 HD3 0.25 0.15 0.02 -0.04 3.22 3.59 2vvmB1 THR 132 H 0.04 0.10 0.14 -0.55 8.28 8.02 2vvmB1 THR 132 HA 0.22 0.50 1.10 -0.75 4.39 5.45 2vvmB1 THR 132 HB 0.07 0.01 0.16 -0.04 4.32 4.52 2vvmB1 THR 132 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 2vvmB1 ASN 133 H -0.05 0.18 0.14 -0.55 8.53 8.26 2vvmB1 ASN 133 HA -0.38 0.17 0.39 -0.75 4.76 4.19 2vvmB1 ASN 133 HB2 -0.20 0.05 0.14 -0.04 2.88 2.83 2vvmB1 ASN 133 HB3 -0.10 0.11 -0.03 -0.04 2.79 2.73 2vvmB1 ASN 133 HD21 -0.07 0.02 -0.07 -0.04 7.03 6.87 2vvmB1 ASN 133 HD22 -0.06 0.04 -0.14 -0.04 7.74 7.54 2vvmB1 PRO 134 HA -0.94 0.16 0.22 -0.51 4.44 3.37 2vvmB1 PRO 134 HB2 -0.23 0.03 -0.04 -0.04 2.28 2.00 2vvmB1 PRO 134 HB3 -0.26 0.06 0.07 -0.04 2.02 1.85 2vvmB1 PRO 134 HG2 -0.21 0.05 0.05 -0.04 2.03 1.88 2vvmB1 PRO 134 HG3 -0.46 0.06 0.03 -0.04 2.03 1.62 2vvmB1 PRO 134 HD2 -0.30 0.09 0.15 -0.04 3.68 3.58 2vvmB1 PRO 134 HD3 -0.46 0.13 0.20 -0.04 3.65 3.47 2vvmB1 THR 135 H -0.24 -0.03 -0.43 -0.55 8.28 7.03 2vvmB1 THR 135 HA -0.10 0.27 0.79 -0.75 4.39 4.60 2vvmB1 THR 135 HB -0.07 0.02 0.08 -0.04 4.32 4.31 2vvmB1 THR 135 HG23 -0.09 -0.00 -0.10 -0.04 1.22 0.99 2vvmB1 THR 136 H -0.14 0.22 -0.02 -0.55 8.28 7.80 2vvmB1 THR 136 HA -0.05 0.25 0.96 -0.75 4.39 4.81 2vvmB1 THR 136 HB -0.06 0.03 0.10 -0.04 4.32 4.35 2vvmB1 THR 136 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.94 2vvmB1 SER 137 H -0.07 0.26 0.22 -0.55 8.46 8.32 2vvmB1 SER 137 HA -0.18 0.18 0.66 -0.75 4.49 4.40 2vvmB1 SER 137 HB2 -0.30 -0.05 -0.03 -0.04 3.95 3.53 2vvmB1 SER 137 HB3 -0.66 0.01 -0.07 -0.04 3.93 3.17 2vvmB1 THR 138 H -0.32 0.90 0.37 -0.55 8.28 8.68 2vvmB1 THR 138 HA -0.17 0.13 0.92 -0.75 4.39 4.51 2vvmB1 THR 138 HB -0.19 0.01 0.21 -0.04 4.32 4.31 2vvmB1 THR 138 HG23 -0.08 -0.01 -0.09 -0.04 1.22 0.99 2vvmB1 TYR 139 H -0.00 0.18 0.18 -0.55 8.29 8.10 2vvmB1 TYR 139 HA -0.29 0.37 1.12 -0.75 4.56 5.00 2vvmB1 TYR 139 HB2 -0.17 -0.04 0.09 -0.04 3.06 2.90 2vvmB1 TYR 139 HB3 -0.41 0.04 0.03 -0.04 2.98 2.60 2vvmB1 TYR 139 HD2 -0.56 0.00 -0.07 -0.04 7.15 6.48 2vvmB1 TYR 139 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 2vvmB1 MET 140 H -0.05 0.65 0.41 -0.55 8.47 8.93 2vvmB1 MET 140 HA 0.01 0.13 0.60 -0.75 4.52 4.51 2vvmB1 MET 140 HB2 0.03 -0.14 0.17 -0.04 2.15 2.17 2vvmB1 MET 140 HB3 0.02 0.10 -0.08 -0.04 2.03 2.02 2vvmB1 MET 140 HG2 0.18 0.10 -0.03 -0.04 2.63 2.84 2vvmB1 MET 140 HG3 0.17 0.06 -0.14 -0.04 2.56 2.61 2vvmB1 MET 140 HE3 0.03 0.02 -0.14 -0.04 2.10 1.97 2vvmB1 THR 141 H -0.00 0.10 0.21 -0.55 8.28 8.04 2vvmB1 THR 141 HA -0.10 0.36 0.66 -0.75 4.39 4.56 2vvmB1 THR 141 HB -0.02 0.00 0.23 -0.04 4.32 4.49 2vvmB1 THR 141 HG23 -0.00 0.07 0.13 -0.04 1.22 1.38 2vvmB1 HIS 142 H -0.17 0.34 0.19 -0.55 8.41 8.23 2vvmB1 HIS 142 HA -0.12 0.10 0.51 -0.75 4.63 4.36 2vvmB1 HIS 142 HB2 -0.28 0.04 0.10 -0.04 3.26 3.09 2vvmB1 HIS 142 HB3 -0.17 0.01 0.03 -0.04 3.20 3.02 2vvmB1 HIS 142 HD2 -0.90 0.04 -0.05 -0.04 6.97 6.01 2vvmB1 HIS 142 HE1 -0.14 -0.00 -0.21 -0.04 7.75 7.35 2vvmB1 GLU 143 H 0.02 0.13 -0.12 -0.55 8.60 8.09 2vvmB1 GLU 143 HA 0.03 0.11 0.47 -0.75 4.29 4.15 2vvmB1 GLU 143 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 2vvmB1 GLU 143 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 2vvmB1 GLU 143 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 2vvmB1 GLU 143 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2vvmB1 ALA 144 H -0.00 0.08 -0.24 -0.55 8.40 7.69 2vvmB1 ALA 144 HA -0.01 0.08 0.44 -0.75 4.34 4.09 2vvmB1 ALA 144 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2vvmB1 GLU 145 H -0.02 0.52 -0.22 -0.55 8.60 8.33 2vvmB1 GLU 145 HA -0.16 0.04 0.42 -0.75 4.29 3.84 2vvmB1 GLU 145 HB2 -0.15 0.07 0.05 -0.04 2.09 2.01 2vvmB1 GLU 145 HB3 -0.10 0.10 0.16 -0.04 1.99 2.11 2vvmB1 GLU 145 HG2 -0.41 -0.06 -0.29 -0.04 2.34 1.54 2vvmB1 GLU 145 HG3 -1.54 -0.00 -0.06 -0.04 2.34 0.70 2vvmB1 ASP 146 H -0.04 0.65 -0.15 -0.55 8.40 8.32 2vvmB1 ASP 146 HA 0.02 0.00 0.36 -0.75 4.63 4.26 2vvmB1 ASP 146 HB2 0.04 0.00 0.12 -0.04 2.71 2.82 2vvmB1 ASP 146 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 2vvmB1 GLU 147 H -0.04 0.52 -0.23 -0.55 8.60 8.30 2vvmB1 GLU 147 HA -0.05 0.01 0.41 -0.75 4.29 3.91 2vvmB1 GLU 147 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 2vvmB1 GLU 147 HB3 -0.03 0.09 0.15 -0.04 1.99 2.16 2vvmB1 GLU 147 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.30 2vvmB1 GLU 147 HG3 -0.03 0.00 -0.14 -0.04 2.34 2.13 2vvmB1 LEU 148 H -0.09 0.61 -0.13 -0.55 8.37 8.21 2vvmB1 LEU 148 HA -0.07 0.01 0.43 -0.75 4.35 3.96 2vvmB1 LEU 148 HB2 -0.03 0.05 0.10 -0.04 1.64 1.71 2vvmB1 LEU 148 HB3 -0.11 0.12 0.17 -0.04 1.64 1.78 2vvmB1 LEU 148 HG -0.08 -0.01 -0.27 -0.04 1.64 1.24 2vvmB1 LEU 148 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.66 2vvmB1 LEU 148 HD23 0.08 0.03 -0.10 -0.04 0.89 0.86 2vvmB1 LEU 149 H -0.31 0.65 -0.03 -0.55 8.37 8.13 2vvmB1 LEU 149 HA -0.36 0.04 0.46 -0.75 4.35 3.74 2vvmB1 LEU 149 HB2 -0.84 0.10 0.09 -0.04 1.64 0.95 2vvmB1 LEU 149 HB3 -1.53 -0.05 -0.07 -0.04 1.64 -0.05 2vvmB1 LEU 149 HG -0.43 0.02 -0.05 -0.04 1.64 1.14 2vvmB1 LEU 149 HD13 -0.34 0.01 -0.10 -0.04 0.93 0.45 2vvmB1 LEU 149 HD23 -0.34 0.01 -0.05 -0.04 0.89 0.46 2vvmB1 ARG 150 H -0.31 0.59 -0.19 -0.55 8.46 8.00 2vvmB1 ARG 150 HA -0.07 0.00 0.40 -0.75 4.34 3.92 2vvmB1 ARG 150 HB2 -0.07 0.00 0.20 -0.04 1.90 1.99 2vvmB1 ARG 150 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 2vvmB1 ARG 150 HG2 0.15 -0.17 0.06 -0.04 1.67 1.67 2vvmB1 ARG 150 HG3 0.07 0.11 0.04 -0.04 1.67 1.86 2vvmB1 ARG 150 HD2 0.05 0.01 0.00 -0.04 3.22 3.25 2vvmB1 ARG 150 HD3 0.08 -0.06 -0.01 -0.04 3.22 3.18 2vvmB1 SER 151 H -0.09 0.65 -0.11 -0.55 8.46 8.36 2vvmB1 SER 151 HA 0.01 0.03 0.43 -0.75 4.49 4.21 2vvmB1 SER 151 HB2 -0.04 0.04 0.15 -0.04 3.95 4.06 2vvmB1 SER 151 HB3 -0.05 0.10 0.22 -0.04 3.93 4.15 2vvmB1 ALA 152 H -0.11 0.53 -0.07 -0.55 8.40 8.21 2vvmB1 ALA 152 HA -0.05 0.05 0.39 -0.75 4.34 3.97 2vvmB1 ALA 152 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.31 2vvmB1 LEU 153 H -0.14 0.68 -0.05 -0.55 8.37 8.31 2vvmB1 LEU 153 HA -0.11 0.02 0.45 -0.75 4.35 3.96 2vvmB1 LEU 153 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 2vvmB1 LEU 153 HB3 -0.09 -0.05 -0.05 -0.04 1.64 1.41 2vvmB1 LEU 153 HG -0.26 -0.02 0.01 -0.04 1.64 1.33 2vvmB1 LEU 153 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.52 2vvmB1 LEU 153 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2vvmB1 HIS 154 H 0.11 0.55 -0.27 -0.55 8.41 8.26 2vvmB1 HIS 154 HA 0.06 -0.01 0.44 -0.75 4.63 4.36 2vvmB1 HIS 154 HB2 0.07 -0.01 0.12 -0.04 3.26 3.40 2vvmB1 HIS 154 HB3 0.01 0.18 0.20 -0.04 3.20 3.54 2vvmB1 HIS 154 HD2 0.01 0.03 -0.08 -0.04 6.97 6.88 2vvmB1 HIS 154 HE1 0.05 0.00 -0.05 -0.04 7.75 7.71 2vvmB1 LYS 155 H 0.04 0.45 -0.13 -0.55 8.42 8.22 2vvmB1 LYS 155 HA -0.16 0.03 0.34 -0.75 4.32 3.77 2vvmB1 LYS 155 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 2vvmB1 LYS 155 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 2vvmB1 LYS 155 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 2vvmB1 LYS 155 HG3 0.09 0.06 0.09 -0.04 1.46 1.66 2vvmB1 LYS 155 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 2vvmB1 LYS 155 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 2vvmB1 LYS 155 HE2 0.03 -0.03 0.03 -0.04 2.99 2.99 2vvmB1 LYS 155 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 2vvmB1 PHE 156 H 0.04 0.50 -0.16 -0.55 8.34 8.16 2vvmB1 PHE 156 HA -0.19 0.04 0.31 -0.75 4.62 4.03 2vvmB1 PHE 156 HB2 -0.20 0.06 0.04 -0.04 3.15 3.01 2vvmB1 PHE 156 HB3 -0.24 0.03 0.08 -0.04 3.06 2.89 2vvmB1 PHE 156 HD2 -0.24 0.02 -0.12 -0.04 7.28 6.89 2vvmB1 PHE 156 HE2 -0.36 -0.01 -0.04 -0.04 7.38 6.92 2vvmB1 PHE 156 HZ -0.22 -0.06 -0.01 -0.04 7.32 6.98 2vvmB1 THR 157 H -0.18 0.57 -0.22 -0.55 8.28 7.90 2vvmB1 THR 157 HA -0.16 0.09 0.40 -0.75 4.39 3.96 2vvmB1 THR 157 HB -0.64 -0.06 0.02 -0.04 4.32 3.60 2vvmB1 THR 157 HG23 -1.15 -0.00 -0.07 -0.04 1.22 -0.04 2vvmB1 ASN 158 H -0.22 0.48 -0.38 -0.55 8.53 7.86 2vvmB1 ASN 158 HA -0.10 -0.26 0.48 -0.75 4.76 4.12 2vvmB1 ASN 158 HB2 -0.52 0.37 0.13 -0.04 2.88 2.82 2vvmB1 ASN 158 HB3 -0.25 0.10 0.19 -0.04 2.79 2.79 2vvmB1 ASN 158 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 2vvmB1 ASN 158 HD22 -0.16 0.09 0.01 -0.04 7.74 7.63 2vvmB1 VAL 159 H -0.12 0.54 -0.11 -0.55 8.24 8.00 2vvmB1 VAL 159 HA -0.08 0.22 0.48 -0.75 4.13 3.99 2vvmB1 VAL 159 HB -0.25 0.01 0.05 -0.04 2.12 1.88 2vvmB1 VAL 159 HG13 -0.17 0.03 -0.06 -0.04 0.97 0.74 2vvmB1 VAL 159 HG23 -0.51 0.02 -0.02 -0.04 0.95 0.40 2vvmB1 ASP 160 H -0.04 -0.12 -0.13 -0.55 8.40 7.57 2vvmB1 ASP 160 HA 0.04 0.37 0.86 -0.75 4.63 5.15 2vvmB1 ASP 160 HB2 0.05 0.10 0.10 -0.04 2.71 2.93 2vvmB1 ASP 160 HB3 0.06 0.11 -0.11 -0.04 2.70 2.71 2vvmB1 GLY 161 H -0.01 0.20 -0.20 -0.55 8.43 7.87 2vvmB1 GLY 161 HA2 0.01 0.12 0.31 -0.51 4.01 3.94 2vvmB1 GLY 161 HA3 0.02 0.21 0.55 -0.51 4.01 4.28 2vvmB1 THR 162 H 0.02 -0.14 -0.44 -0.55 8.28 7.17 2vvmB1 THR 162 HA 0.05 0.33 0.81 -0.75 4.39 4.82 2vvmB1 THR 162 HB -0.04 0.09 0.12 -0.04 4.32 4.45 2vvmB1 THR 162 HG23 -0.01 0.06 -0.21 -0.04 1.22 1.02 2vvmB1 ASN 163 H 0.04 0.04 -0.07 -0.55 8.53 8.00 2vvmB1 ASN 163 HA 0.07 0.14 0.07 -0.75 4.76 4.28 2vvmB1 ASN 163 HB2 0.39 0.21 -0.07 -0.04 2.88 3.37 2vvmB1 ASN 163 HB3 0.67 0.02 0.11 -0.04 2.79 3.55 2vvmB1 ASN 163 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 2vvmB1 ASN 163 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 2vvmB1 GLY 164 H 0.07 -0.19 -0.23 -0.55 8.43 7.53 2vvmB1 GLY 164 HA2 0.10 -0.07 0.27 -0.51 4.01 3.80 2vvmB1 GLY 164 HA3 0.31 0.30 0.54 -0.51 4.01 4.65 2vvmB1 ARG 165 H -0.04 0.40 -0.43 -0.55 8.46 7.84 2vvmB1 ARG 165 HA -0.46 0.21 0.19 -0.75 4.34 3.52 2vvmB1 ARG 165 HB2 -0.20 -0.05 0.03 -0.04 1.90 1.64 2vvmB1 ARG 165 HB3 -0.34 0.01 -0.01 -0.04 1.80 1.42 2vvmB1 ARG 165 HG2 -1.53 0.02 -0.02 -0.04 1.67 0.10 2vvmB1 ARG 165 HG3 -0.63 0.13 -0.02 -0.04 1.67 1.11 2vvmB1 ARG 165 HD2 -0.20 -0.02 0.02 -0.04 3.22 2.98 2vvmB1 ARG 165 HD3 -0.32 -0.04 -0.01 -0.04 3.22 2.81 2vvmB1 THR 166 H -0.01 -0.15 -0.38 -0.55 8.28 7.19 2vvmB1 THR 166 HA -0.01 0.23 0.60 -0.75 4.39 4.46 2vvmB1 THR 166 HB 0.04 -0.11 0.02 -0.04 4.32 4.23 2vvmB1 THR 166 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 2vvmB1 VAL 167 H 0.09 -0.08 -0.16 -0.55 8.24 7.54 2vvmB1 VAL 167 HA 0.18 0.15 0.54 -0.75 4.13 4.24 2vvmB1 VAL 167 HB 0.40 -0.01 -0.02 -0.04 2.12 2.45 2vvmB1 VAL 167 HG13 0.26 -0.01 -0.11 -0.04 0.97 1.07 2vvmB1 VAL 167 HG23 0.15 -0.02 -0.08 -0.04 0.95 0.96 2vvmB1 LEU 168 H 0.09 0.40 -0.36 -0.55 8.37 7.95 2vvmB1 LEU 168 HA -0.04 0.15 0.67 -0.75 4.35 4.37 2vvmB1 LEU 168 HB2 -0.12 -0.09 -0.20 -0.04 1.64 1.19 2vvmB1 LEU 168 HB3 0.03 0.08 0.10 -0.04 1.64 1.81 2vvmB1 LEU 168 HG -0.23 -0.05 -0.18 -0.04 1.64 1.14 2vvmB1 LEU 168 HD13 -0.82 0.01 -0.05 -0.04 0.93 0.03 2vvmB1 LEU 168 HD23 -0.32 0.00 -0.08 -0.04 0.89 0.44 2vvmB1 PRO 169 HA -0.20 0.12 0.52 -0.51 4.44 4.37 2vvmB1 PRO 169 HB2 -0.71 -0.04 -0.04 -0.04 2.28 1.45 2vvmB1 PRO 169 HB3 -0.22 0.18 0.12 -0.04 2.02 2.06 2vvmB1 PRO 169 HG2 -0.02 -0.05 -0.04 -0.04 2.03 1.89 2vvmB1 PRO 169 HG3 0.12 0.07 -0.03 -0.04 2.03 2.15 2vvmB1 PRO 169 HD2 0.12 0.09 -0.19 -0.04 3.68 3.66 2vvmB1 PRO 169 HD3 0.07 0.23 -0.52 -0.04 3.65 3.39 2vvmB1 PHE 170 H -0.04 0.16 -0.30 -0.55 8.34 7.60 2vvmB1 PHE 170 HA -0.10 0.23 0.80 -0.75 4.62 4.80 2vvmB1 PHE 170 HB2 -0.31 0.04 0.13 -0.04 3.15 2.97 2vvmB1 PHE 170 HB3 -0.15 -0.08 0.05 -0.04 3.06 2.83 2vvmB1 PHE 170 HD2 -0.83 -0.01 -0.03 -0.04 7.28 6.37 2vvmB1 PHE 170 HE2 -0.30 0.00 -0.04 -0.04 7.38 7.00 2vvmB1 PHE 170 HZ -0.12 -0.00 -0.04 -0.04 7.32 7.12 2vvmB1 PRO 171 HA -0.21 0.07 0.22 -0.51 4.44 4.00 2vvmB1 PRO 171 HB2 -0.78 0.05 -0.04 -0.04 2.28 1.47 2vvmB1 PRO 171 HB3 -0.54 0.05 0.06 -0.04 2.02 1.55 2vvmB1 PRO 171 HG2 -0.34 -0.04 -0.03 -0.04 2.03 1.58 2vvmB1 PRO 171 HG3 -0.43 0.09 -0.20 -0.04 2.03 1.45 2vvmB1 PRO 171 HD2 -0.04 0.15 0.08 -0.04 3.68 3.82 2vvmB1 PRO 171 HD3 -0.10 0.32 -0.30 -0.04 3.65 3.52 2vvmB1 HIS 172 H 0.12 0.08 -0.43 -0.55 8.41 7.64 2vvmB1 HIS 172 HA 0.02 0.26 0.48 -0.75 4.63 4.64 2vvmB1 HIS 172 HB2 -0.01 0.02 -0.07 -0.04 3.26 3.17 2vvmB1 HIS 172 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 2vvmB1 HIS 172 HD2 0.03 -0.10 -0.11 -0.04 6.97 6.75 2vvmB1 HIS 172 HE1 -0.13 0.07 -0.01 -0.04 7.75 7.64 2vvmB1 ASP 173 H 0.05 0.60 -0.49 -0.55 8.40 8.02 2vvmB1 ASP 173 HA 0.04 0.11 0.74 -0.75 4.63 4.77 2vvmB1 ASP 173 HB2 0.04 0.01 -0.16 -0.04 2.71 2.55 2vvmB1 ASP 173 HB3 0.08 0.04 0.16 -0.04 2.70 2.94 2vvmB1 MET 174 H -0.12 0.22 -0.03 -0.55 8.47 7.99 2vvmB1 MET 174 HA -0.25 0.12 0.24 -0.75 4.52 3.89 2vvmB1 MET 174 HB2 -0.16 -0.04 0.03 -0.04 2.15 1.95 2vvmB1 MET 174 HB3 -0.20 0.12 0.06 -0.04 2.03 1.96 2vvmB1 MET 174 HG2 -0.59 -0.02 0.02 -0.04 2.63 2.00 2vvmB1 MET 174 HG3 -1.44 0.02 -0.21 -0.04 2.56 0.89 2vvmB1 MET 174 HE3 0.12 -0.04 -0.10 -0.04 2.10 2.04 2vvmB1 PHE 175 H 0.00 0.07 -0.31 -0.55 8.34 7.55 2vvmB1 PHE 175 HA 0.17 0.20 0.58 -0.75 4.62 4.82 2vvmB1 PHE 175 HB2 0.09 0.01 -0.03 -0.04 3.15 3.18 2vvmB1 PHE 175 HB3 0.08 0.03 0.07 -0.04 3.06 3.20 2vvmB1 PHE 175 HD2 0.11 0.04 -0.03 -0.04 7.28 7.36 2vvmB1 PHE 175 HE2 0.08 -0.02 0.01 -0.04 7.38 7.41 2vvmB1 PHE 175 HZ 0.07 0.10 0.08 -0.04 7.32 7.53 2vvmB1 TYR 176 H 0.28 0.43 -0.35 -0.55 8.29 8.10 2vvmB1 TYR 176 HA 0.12 0.00 0.35 -0.75 4.56 4.28 2vvmB1 TYR 176 HB2 0.13 0.08 0.15 -0.04 3.06 3.37 2vvmB1 TYR 176 HB3 0.17 -0.01 0.05 -0.04 2.98 3.14 2vvmB1 TYR 176 HD2 0.10 0.00 -0.09 -0.04 7.15 7.12 2vvmB1 TYR 176 HE2 0.07 -0.00 -0.02 -0.04 6.85 6.85 2vvmB1 VAL 177 H 0.29 0.22 -0.23 -0.55 8.24 7.97 2vvmB1 VAL 177 HA 0.11 0.20 0.84 -0.75 4.13 4.52 2vvmB1 VAL 177 HB 0.23 0.21 0.21 -0.04 2.12 2.73 2vvmB1 VAL 177 HG13 0.15 -0.07 -0.01 -0.04 0.97 1.00 2vvmB1 VAL 177 HG23 0.26 0.06 -0.06 -0.04 0.95 1.17 2vvmB1 PRO 178 HA 0.18 0.09 0.35 -0.51 4.44 4.55 2vvmB1 PRO 178 HB2 0.06 -0.02 0.08 -0.04 2.28 2.35 2vvmB1 PRO 178 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 2vvmB1 PRO 178 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2vvmB1 PRO 178 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 2vvmB1 PRO 178 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 2vvmB1 PRO 178 HD3 0.04 0.36 0.16 -0.04 3.65 4.17 2vvmB1 GLU 179 H 0.13 0.15 -0.21 -0.55 8.60 8.12 2vvmB1 GLU 179 HA 0.05 0.06 0.32 -0.75 4.29 3.96 2vvmB1 GLU 179 HB2 0.09 -0.00 0.06 -0.04 2.09 2.20 2vvmB1 GLU 179 HB3 0.06 0.03 0.08 -0.04 1.99 2.12 2vvmB1 GLU 179 HG2 0.18 0.03 -0.06 -0.04 2.34 2.45 2vvmB1 GLU 179 HG3 0.15 0.02 -0.04 -0.04 2.34 2.42 2vvmB1 PHE 180 H 0.35 0.58 -0.26 -0.55 8.34 8.46 2vvmB1 PHE 180 HA 0.34 -0.04 0.48 -0.75 4.62 4.65 2vvmB1 PHE 180 HB2 0.18 0.27 0.18 -0.04 3.15 3.73 2vvmB1 PHE 180 HB3 0.16 0.28 0.20 -0.04 3.06 3.66 2vvmB1 PHE 180 HD2 0.09 0.02 -0.12 -0.04 7.28 7.23 2vvmB1 PHE 180 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2vvmB1 PHE 180 HZ 0.04 0.14 -0.09 -0.04 7.32 7.36 2vvmB1 ARG 181 H 0.24 0.51 -0.14 -0.55 8.46 8.53 2vvmB1 ARG 181 HA 0.08 -0.05 0.34 -0.75 4.34 3.96 2vvmB1 ARG 181 HB2 0.34 0.09 0.14 -0.04 1.90 2.43 2vvmB1 ARG 181 HB3 0.08 0.06 0.09 -0.04 1.80 2.00 2vvmB1 ARG 181 HG2 0.05 -0.03 -0.16 -0.04 1.67 1.50 2vvmB1 ARG 181 HG3 0.22 -0.10 0.05 -0.04 1.67 1.80 2vvmB1 ARG 181 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 2vvmB1 ARG 181 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2vvmB1 LYS 182 H -0.13 0.33 -0.28 -0.55 8.42 7.78 2vvmB1 LYS 182 HA -0.13 0.04 0.36 -0.75 4.32 3.84 2vvmB1 LYS 182 HB2 -0.21 -0.00 0.07 -0.04 1.87 1.69 2vvmB1 LYS 182 HB3 -0.17 0.00 0.09 -0.04 1.79 1.67 2vvmB1 LYS 182 HG2 -0.50 0.26 0.11 -0.04 1.46 1.29 2vvmB1 LYS 182 HG3 -1.08 -0.02 -0.18 -0.04 1.46 0.14 2vvmB1 LYS 182 HD2 -0.28 -0.02 -0.04 -0.04 1.69 1.31 2vvmB1 LYS 182 HD3 -0.19 -0.01 0.01 -0.04 1.68 1.45 2vvmB1 LYS 182 HE2 -0.48 -0.01 -0.03 -0.04 2.99 2.42 2vvmB1 LYS 182 HE3 -0.11 0.00 -0.01 -0.04 2.99 2.84 2vvmB1 TYR 183 H -0.41 0.38 -0.17 -0.55 8.29 7.54 2vvmB1 TYR 183 HA 0.08 0.09 0.66 -0.75 4.56 4.63 2vvmB1 TYR 183 HB2 -0.48 0.13 0.14 -0.04 3.06 2.80 2vvmB1 TYR 183 HB3 -0.03 -0.07 0.01 -0.04 2.98 2.85 2vvmB1 TYR 183 HD2 0.14 0.01 0.02 -0.04 7.15 7.28 2vvmB1 TYR 183 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 2vvmB1 ASP 184 H -0.54 0.53 0.01 -0.55 8.40 7.86 2vvmB1 ASP 184 HA -0.11 -0.16 0.56 -0.75 4.63 4.16 2vvmB1 ASP 184 HB2 -0.22 0.07 0.08 -0.04 2.71 2.60 2vvmB1 ASP 184 HB3 -0.08 0.23 0.16 -0.04 2.70 2.97 2vvmB1 GLU 185 H -0.07 0.46 -0.37 -0.55 8.60 8.07 2vvmB1 GLU 185 HA 0.01 -0.10 0.45 -0.75 4.29 3.90 2vvmB1 GLU 185 HB2 -0.04 0.13 0.11 -0.04 2.09 2.24 2vvmB1 GLU 185 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.02 2vvmB1 GLU 185 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2vvmB1 GLU 185 HG3 0.01 -0.03 0.01 -0.04 2.34 2.28 2vvmB1 MET 186 H 0.07 0.28 -0.44 -0.55 8.47 7.83 2vvmB1 MET 186 HA 0.05 0.12 0.81 -0.75 4.52 4.74 2vvmB1 MET 186 HB2 0.27 0.04 0.24 -0.04 2.15 2.66 2vvmB1 MET 186 HB3 0.11 0.02 0.02 -0.04 2.03 2.14 2vvmB1 MET 186 HG2 0.01 -0.03 0.03 -0.04 2.63 2.59 2vvmB1 MET 186 HG3 -0.00 0.29 0.05 -0.04 2.56 2.86 2vvmB1 MET 186 HE3 -0.20 -0.01 -0.09 -0.04 2.10 1.75 2vvmB1 SER 187 H 0.06 0.11 0.24 -0.55 8.46 8.33 2vvmB1 SER 187 HA 0.10 0.37 0.88 -0.75 4.49 5.08 2vvmB1 SER 187 HB2 0.05 0.15 0.24 -0.04 3.95 4.35 2vvmB1 SER 187 HB3 0.04 0.14 0.18 -0.04 3.93 4.25 2vvmB1 TYR 188 H 0.17 0.56 0.27 -0.55 8.29 8.74 2vvmB1 TYR 188 HA 0.28 0.04 0.51 -0.75 4.56 4.64 2vvmB1 TYR 188 HB2 0.05 0.19 0.35 -0.04 3.06 3.61 2vvmB1 TYR 188 HB3 0.04 -0.05 0.01 -0.04 2.98 2.94 2vvmB1 TYR 188 HD2 0.15 -0.07 -0.17 -0.04 7.15 7.02 2vvmB1 TYR 188 HE2 0.05 0.05 -0.29 -0.04 6.85 6.61 2vvmB1 SER 189 H 0.15 0.56 -0.01 -0.55 8.46 8.61 2vvmB1 SER 189 HA 0.08 0.03 0.28 -0.75 4.49 4.13 2vvmB1 SER 189 HB2 0.04 0.05 -0.03 -0.04 3.95 3.97 2vvmB1 SER 189 HB3 0.07 -0.10 -0.13 -0.04 3.93 3.73 2vvmB1 GLU 190 H 0.06 0.07 -0.27 -0.55 8.60 7.91 2vvmB1 GLU 190 HA -0.00 0.07 0.46 -0.75 4.29 4.06 2vvmB1 GLU 190 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 2vvmB1 GLU 190 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 2vvmB1 GLU 190 HG2 0.00 0.05 0.06 -0.04 2.34 2.42 2vvmB1 GLU 190 HG3 0.02 -0.07 0.08 -0.04 2.34 2.33 2vvmB1 ARG 191 H -0.04 0.41 -0.17 -0.55 8.46 8.11 2vvmB1 ARG 191 HA -0.26 0.08 0.58 -0.75 4.34 3.99 2vvmB1 ARG 191 HB2 -0.96 -0.03 0.08 -0.04 1.90 0.95 2vvmB1 ARG 191 HB3 -0.32 0.05 0.15 -0.04 1.80 1.64 2vvmB1 ARG 191 HG2 -2.02 0.04 -0.00 -0.04 1.67 -0.35 2vvmB1 ARG 191 HG3 -0.52 -0.04 -0.22 -0.04 1.67 0.85 2vvmB1 ARG 191 HD2 -0.40 -0.07 0.10 -0.04 3.22 2.81 2vvmB1 ARG 191 HD3 -0.88 -0.06 0.02 -0.04 3.22 2.25 2vvmB1 ILE 192 H 0.05 0.59 -0.02 -0.55 8.25 8.32 2vvmB1 ILE 192 HA 0.04 0.03 0.35 -0.75 4.18 3.85 2vvmB1 ILE 192 HB 0.03 0.08 0.12 -0.04 1.89 2.07 2vvmB1 ILE 192 HG12 0.10 0.28 0.02 -0.04 1.49 1.85 2vvmB1 ILE 192 HG13 -0.02 -0.08 -0.07 -0.04 1.21 1.00 2vvmB1 ILE 192 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2vvmB1 ILE 192 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.64 2vvmB1 ASP 193 H -0.01 0.54 -0.20 -0.55 8.40 8.19 2vvmB1 ASP 193 HA -0.01 -0.03 0.36 -0.75 4.63 4.19 2vvmB1 ASP 193 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 2vvmB1 ASP 193 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2vvmB1 GLN 194 H -0.06 0.34 -0.47 -0.55 8.47 7.74 2vvmB1 GLN 194 HA -0.03 0.05 0.58 -0.75 4.36 4.20 2vvmB1 GLN 194 HB2 -0.11 0.18 0.12 -0.04 2.15 2.31 2vvmB1 GLN 194 HB3 -0.06 -0.05 0.09 -0.04 2.02 1.96 2vvmB1 GLN 194 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.30 2vvmB1 GLN 194 HG3 -0.06 0.24 0.13 -0.04 2.39 2.65 2vvmB1 GLN 194 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 2vvmB1 GLN 194 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 2vvmB1 ILE 195 H -0.04 0.49 -0.20 -0.55 8.25 7.95 2vvmB1 ILE 195 HA -0.03 0.18 0.88 -0.75 4.18 4.46 2vvmB1 ILE 195 HB -0.03 -0.10 0.04 -0.04 1.89 1.77 2vvmB1 ILE 195 HG12 -0.03 0.22 -0.01 -0.04 1.49 1.63 2vvmB1 ILE 195 HG13 -0.01 0.01 -0.19 -0.04 1.21 0.99 2vvmB1 ILE 195 HG23 -0.08 0.05 -0.20 -0.04 0.93 0.66 2vvmB1 ILE 195 HD13 0.05 -0.01 -0.26 -0.04 0.88 0.61 2vvmB1 ARG 196 H -0.02 0.30 -0.10 -0.55 8.46 8.09 2vvmB1 ARG 196 HA -0.01 0.00 0.27 -0.75 4.34 3.84 2vvmB1 ARG 196 HB2 -0.01 0.09 0.05 -0.04 1.90 2.00 2vvmB1 ARG 196 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 2vvmB1 ARG 196 HG2 -0.00 0.00 -0.16 -0.04 1.67 1.46 2vvmB1 ARG 196 HG3 -0.00 -0.04 -0.00 -0.04 1.67 1.58 2vvmB1 ARG 196 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 2vvmB1 ARG 196 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2vvmB1 ASP 197 H -0.01 0.16 -0.22 -0.55 8.40 7.78 2vvmB1 ASP 197 HA -0.01 0.09 0.36 -0.75 4.63 4.32 2vvmB1 ASP 197 HB2 -0.01 0.03 -0.03 -0.04 2.71 2.66 2vvmB1 ASP 197 HB3 -0.01 0.00 0.07 -0.04 2.70 2.72 2vvmB1 GLU 198 H -0.01 0.43 -0.45 -0.55 8.60 8.02 2vvmB1 GLU 198 HA -0.01 0.12 0.75 -0.75 4.29 4.40 2vvmB1 GLU 198 HB2 -0.01 0.16 0.09 -0.04 2.09 2.28 2vvmB1 GLU 198 HB3 -0.00 -0.07 0.13 -0.04 1.99 2.01 2vvmB1 GLU 198 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 2vvmB1 GLU 198 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2vvmB1 LEU 199 H -0.01 0.45 -0.21 -0.55 8.37 8.06 2vvmB1 LEU 199 HA -0.02 0.07 0.95 -0.75 4.35 4.60 2vvmB1 LEU 199 HB2 -0.02 0.11 0.10 -0.04 1.64 1.80 2vvmB1 LEU 199 HB3 -0.03 -0.12 -0.03 -0.04 1.64 1.42 2vvmB1 LEU 199 HG -0.02 0.18 -0.21 -0.04 1.64 1.55 2vvmB1 LEU 199 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2vvmB1 LEU 199 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 2vvmB1 SER 200 H -0.01 0.10 0.14 -0.55 8.46 8.14 2vvmB1 SER 200 HA -0.01 0.22 0.60 -0.75 4.49 4.54 2vvmB1 SER 200 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 2vvmB1 SER 200 HB3 -0.01 0.15 0.14 -0.04 3.93 4.17 2vvmB1 LEU 201 H -0.00 0.21 0.16 -0.55 8.37 8.19 2vvmB1 LEU 201 HA 0.01 0.15 0.47 -0.75 4.35 4.22 2vvmB1 LEU 201 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 2vvmB1 LEU 201 HB3 0.00 -0.04 0.13 -0.04 1.64 1.68 2vvmB1 LEU 201 HG 0.03 -0.03 -0.20 -0.04 1.64 1.40 2vvmB1 LEU 201 HD13 0.04 0.02 0.05 -0.04 0.93 1.00 2vvmB1 LEU 201 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 2vvmB1 ASN 202 H -0.00 0.09 -0.14 -0.55 8.53 7.94 2vvmB1 ASN 202 HA 0.02 0.13 0.36 -0.75 4.76 4.52 2vvmB1 ASN 202 HB2 -0.00 -0.03 0.06 -0.04 2.88 2.86 2vvmB1 ASN 202 HB3 0.02 0.04 -0.04 -0.04 2.79 2.77 2vvmB1 ASN 202 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2vvmB1 ASN 202 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2vvmB1 GLU 203 H -0.02 0.03 -0.29 -0.55 8.60 7.78 2vvmB1 GLU 203 HA -0.06 0.08 0.40 -0.75 4.29 3.95 2vvmB1 GLU 203 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 2vvmB1 GLU 203 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 2vvmB1 GLU 203 HG2 -0.05 0.06 0.07 -0.04 2.34 2.39 2vvmB1 GLU 203 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.26 2vvmB1 ARG 204 H -0.03 0.67 -0.15 -0.55 8.46 8.40 2vvmB1 ARG 204 HA -0.09 0.01 0.30 -0.75 4.34 3.81 2vvmB1 ARG 204 HB2 -0.02 0.10 0.00 -0.04 1.90 1.94 2vvmB1 ARG 204 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 2vvmB1 ARG 204 HG2 -0.01 -0.06 -0.12 -0.04 1.67 1.44 2vvmB1 ARG 204 HG3 -0.05 -0.03 0.00 -0.04 1.67 1.55 2vvmB1 ARG 204 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 2vvmB1 ARG 204 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.22 2vvmB1 SER 205 H 0.01 0.67 -0.14 -0.55 8.46 8.45 2vvmB1 SER 205 HA 0.09 0.01 0.36 -0.75 4.49 4.20 2vvmB1 SER 205 HB2 0.06 -0.01 0.10 -0.04 3.95 4.06 2vvmB1 SER 205 HB3 0.16 0.03 -0.05 -0.04 3.93 4.04 2vvmB1 SER 206 H -0.02 0.50 -0.17 -0.55 8.46 8.22 2vvmB1 SER 206 HA 0.01 0.06 0.44 -0.75 4.49 4.24 2vvmB1 SER 206 HB2 -0.04 -0.07 0.01 -0.04 3.95 3.82 2vvmB1 SER 206 HB3 0.08 0.02 0.08 -0.04 3.93 4.06 2vvmB1 LEU 207 H -0.15 0.59 -0.21 -0.55 8.37 8.05 2vvmB1 LEU 207 HA -0.24 -0.02 0.37 -0.75 4.35 3.71 2vvmB1 LEU 207 HB2 -0.23 -0.01 0.03 -0.04 1.64 1.39 2vvmB1 LEU 207 HB3 -0.23 0.10 0.14 -0.04 1.64 1.61 2vvmB1 LEU 207 HG -0.67 -0.03 -0.33 -0.04 1.64 0.56 2vvmB1 LEU 207 HD13 -0.66 -0.03 -0.15 -0.04 0.93 0.05 2vvmB1 LEU 207 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 2vvmB1 GLU 208 H -0.28 0.78 -0.03 -0.55 8.60 8.52 2vvmB1 GLU 208 HA -0.39 -0.05 0.40 -0.75 4.29 3.50 2vvmB1 GLU 208 HB2 -0.45 0.15 0.12 -0.04 2.09 1.86 2vvmB1 GLU 208 HB3 -0.27 -0.07 -0.02 -0.04 1.99 1.59 2vvmB1 GLU 208 HG2 -0.14 -0.10 -0.01 -0.04 2.34 2.05 2vvmB1 GLU 208 HG3 -0.17 0.11 0.06 -0.04 2.34 2.30 2vvmB1 ALA 209 H -0.52 0.59 -0.24 -0.55 8.40 7.69 2vvmB1 ALA 209 HA -0.32 -0.01 0.33 -0.75 4.34 3.58 2vvmB1 ALA 209 HB3 -0.08 0.04 0.05 -0.04 1.41 1.38 2vvmB1 PHE 210 H -0.02 0.52 -0.26 -0.55 8.34 8.03 2vvmB1 PHE 210 HA -0.15 0.04 0.37 -0.75 4.62 4.13 2vvmB1 PHE 210 HB2 -0.02 0.06 0.10 -0.04 3.15 3.25 2vvmB1 PHE 210 HB3 -0.20 0.07 0.14 -0.04 3.06 3.03 2vvmB1 PHE 210 HD2 0.03 0.02 -0.13 -0.04 7.28 7.16 2vvmB1 PHE 210 HE2 0.36 0.00 -0.10 -0.04 7.38 7.60 2vvmB1 PHE 210 HZ 0.21 -0.02 -0.12 -0.04 7.32 7.35 2vvmB1 ILE 211 H -0.30 0.69 -0.01 -0.55 8.25 8.07 2vvmB1 ILE 211 HA -0.45 0.04 0.42 -0.75 4.18 3.44 2vvmB1 ILE 211 HB -1.40 -0.06 0.02 -0.04 1.89 0.40 2vvmB1 ILE 211 HG12 -0.62 0.27 0.12 -0.04 1.49 1.21 2vvmB1 ILE 211 HG13 -0.55 -0.00 -0.08 -0.04 1.21 0.53 2vvmB1 ILE 211 HG23 -1.39 0.03 -0.02 -0.04 0.93 -0.49 2vvmB1 ILE 211 HD13 -1.27 -0.03 -0.08 -0.04 0.88 -0.55 2vvmB1 LEU 212 H -0.21 0.63 -0.26 -0.55 8.37 7.98 2vvmB1 LEU 212 HA -0.01 -0.07 0.47 -0.75 4.35 3.98 2vvmB1 LEU 212 HB2 -0.05 0.19 0.01 -0.04 1.64 1.75 2vvmB1 LEU 212 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.48 2vvmB1 LEU 212 HG -0.02 0.10 -0.05 -0.04 1.64 1.64 2vvmB1 LEU 212 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.92 2vvmB1 LEU 212 HD23 0.11 -0.01 -0.41 -0.04 0.89 0.54 2vvmB1 LEU 213 H -0.19 0.55 -0.23 -0.55 8.37 7.96 2vvmB1 LEU 213 HA -0.04 0.01 0.47 -0.75 4.35 4.04 2vvmB1 LEU 213 HB2 -0.38 0.02 0.10 -0.04 1.64 1.35 2vvmB1 LEU 213 HB3 -0.58 0.21 0.21 -0.04 1.64 1.44 2vvmB1 LEU 213 HG -0.53 0.00 -0.36 -0.04 1.64 0.72 2vvmB1 LEU 213 HD13 -0.78 -0.01 -0.02 -0.04 0.93 0.08 2vvmB1 LEU 213 HD23 -1.39 -0.01 -0.06 -0.04 0.89 -0.61 2vvmB1 CYS 214 H -0.34 0.40 -0.27 -0.55 8.50 7.73 2vvmB1 CYS 214 HA -0.12 0.05 0.36 -0.75 4.58 4.13 2vvmB1 CYS 214 HB2 -0.28 0.11 0.13 -0.04 2.97 2.89 2vvmB1 CYS 214 HB3 -0.95 -0.05 -0.01 -0.04 2.97 1.91 2vvmB1 SER 215 H -0.32 0.32 -0.12 -0.55 8.46 7.79 2vvmB1 SER 215 HA -1.38 0.14 0.58 -0.75 4.49 3.07 2vvmB1 SER 215 HB2 -1.00 -0.04 0.04 -0.04 3.95 2.90 2vvmB1 SER 215 HB3 -1.00 0.08 0.04 -0.04 3.93 3.02 2vvmB1 GLY 216 H -0.03 0.55 -0.25 -0.55 8.43 8.15 2vvmB1 GLY 216 HA2 -0.02 0.14 0.37 -0.51 4.01 3.99 2vvmB1 GLY 216 HA3 -0.28 -0.08 0.53 -0.51 4.01 3.68 2vvmB1 GLY 217 H -0.16 -0.02 -0.51 -0.55 8.43 7.19 2vvmB1 GLY 217 HA2 -0.08 0.32 0.71 -0.51 4.01 4.45 2vvmB1 GLY 217 HA3 -0.12 0.02 0.20 -0.51 4.01 3.61 2vvmB1 THR 218 H -0.08 0.18 0.12 -0.55 8.28 7.95 2vvmB1 THR 218 HA 0.02 0.23 0.84 -0.75 4.39 4.73 2vvmB1 THR 218 HB 0.01 -0.00 0.16 -0.04 4.32 4.45 2vvmB1 THR 218 HG23 -0.02 0.06 -0.26 -0.04 1.22 0.96 2vvmB1 LEU 219 H 0.06 0.26 0.15 -0.55 8.37 8.29 2vvmB1 LEU 219 HA 0.20 0.11 0.47 -0.75 4.35 4.37 2vvmB1 LEU 219 HB2 0.07 0.05 0.13 -0.04 1.64 1.85 2vvmB1 LEU 219 HB3 0.11 -0.04 0.02 -0.04 1.64 1.69 2vvmB1 LEU 219 HG 0.12 0.01 0.06 -0.04 1.64 1.79 2vvmB1 LEU 219 HD13 0.10 0.03 -0.01 -0.04 0.93 1.00 2vvmB1 LEU 219 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 2vvmB1 GLU 220 H 0.02 0.09 -0.11 -0.55 8.60 8.06 2vvmB1 GLU 220 HA 0.03 0.04 0.55 -0.75 4.29 4.15 2vvmB1 GLU 220 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2vvmB1 GLU 220 HB3 0.00 0.10 0.05 -0.04 1.99 2.10 2vvmB1 GLU 220 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 2vvmB1 GLU 220 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2vvmB1 ASN 221 H -0.04 -0.03 -0.22 -0.55 8.53 7.70 2vvmB1 ASN 221 HA -0.03 0.28 0.86 -0.75 4.76 5.12 2vvmB1 ASN 221 HB2 -0.03 0.11 0.14 -0.04 2.88 3.06 2vvmB1 ASN 221 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.72 2vvmB1 ASN 221 HD21 -0.06 0.04 0.02 -0.04 7.03 6.99 2vvmB1 ASN 221 HD22 -0.05 0.11 0.01 -0.04 7.74 7.77 2vvmB1 SER 222 H -0.17 0.14 -0.17 -0.55 8.46 7.71 2vvmB1 SER 222 HA -0.09 0.30 0.83 -0.75 4.49 4.78 2vvmB1 SER 222 HB2 -1.35 -0.10 0.06 -0.04 3.95 2.53 2vvmB1 SER 222 HB3 -0.92 0.04 -0.02 -0.04 3.93 3.00 2vvmB1 SER 223 H 0.10 0.52 0.21 -0.55 8.46 8.74 2vvmB1 SER 223 HA 0.08 0.25 0.57 -0.75 4.49 4.63 2vvmB1 SER 223 HB2 0.02 0.11 -0.44 -0.04 3.95 3.60 2vvmB1 SER 223 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.88 2vvmB1 PHE 224 H 0.33 0.92 0.33 -0.55 8.34 9.37 2vvmB1 PHE 224 HA 0.54 0.01 0.43 -0.75 4.62 4.85 2vvmB1 PHE 224 HB2 0.20 0.02 -0.23 -0.04 3.15 3.09 2vvmB1 PHE 224 HB3 0.11 0.15 0.04 -0.04 3.06 3.31 2vvmB1 PHE 224 HD2 -0.09 -0.02 -0.01 -0.04 7.28 7.12 2vvmB1 PHE 224 HE2 -0.91 -0.02 -0.10 -0.04 7.38 6.31 2vvmB1 PHE 224 HZ -0.48 0.04 0.01 -0.04 7.32 6.85 2vvmB1 GLY 225 H 0.10 0.49 -0.03 -0.55 8.43 8.44 2vvmB1 GLY 225 HA2 -0.20 0.05 0.20 -0.51 4.01 3.55 2vvmB1 GLY 225 HA3 -0.15 0.01 -0.09 -0.51 4.01 3.27 2vvmB1 GLU 226 H 0.06 0.14 -0.39 -0.55 8.60 7.87 2vvmB1 GLU 226 HA 0.08 0.08 0.49 -0.75 4.29 4.19 2vvmB1 GLU 226 HB2 -0.21 -0.07 0.11 -0.04 2.09 1.87 2vvmB1 GLU 226 HB3 -0.53 0.17 0.10 -0.04 1.99 1.69 2vvmB1 GLU 226 HG2 -1.28 -0.16 0.08 -0.04 2.34 0.94 2vvmB1 GLU 226 HG3 -0.61 0.06 -0.04 -0.04 2.34 1.71 2vvmB1 PHE 227 H 0.43 0.39 -0.17 -0.55 8.34 8.43 2vvmB1 PHE 227 HA 0.11 0.05 0.53 -0.75 4.62 4.56 2vvmB1 PHE 227 HB2 0.47 0.01 0.09 -0.04 3.15 3.67 2vvmB1 PHE 227 HB3 0.29 0.15 0.12 -0.04 3.06 3.58 2vvmB1 PHE 227 HD2 0.02 0.05 -0.13 -0.04 7.28 7.18 2vvmB1 PHE 227 HE2 0.08 0.02 -0.11 -0.04 7.38 7.34 2vvmB1 PHE 227 HZ 0.55 -0.02 -0.10 -0.04 7.32 7.71 2vvmB1 LEU 228 H -0.02 0.52 -0.13 -0.55 8.37 8.18 2vvmB1 LEU 228 HA -0.02 -0.00 0.41 -0.75 4.35 3.97 2vvmB1 LEU 228 HB2 -0.41 0.06 0.09 -0.04 1.64 1.34 2vvmB1 LEU 228 HB3 0.18 0.09 -0.02 -0.04 1.64 1.85 2vvmB1 LEU 228 HG 0.05 -0.00 0.01 -0.04 1.64 1.66 2vvmB1 LEU 228 HD13 -0.31 0.01 -0.01 -0.04 0.93 0.58 2vvmB1 LEU 228 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.56 2vvmB1 HIS 229 H 0.23 0.40 -0.34 -0.55 8.41 8.15 2vvmB1 HIS 229 HA -0.13 0.03 0.54 -0.75 4.63 4.32 2vvmB1 HIS 229 HB2 0.07 0.01 0.15 -0.04 3.26 3.45 2vvmB1 HIS 229 HB3 0.16 0.17 0.21 -0.04 3.20 3.70 2vvmB1 HIS 229 HD2 0.08 -0.03 -0.14 -0.04 6.97 6.84 2vvmB1 HIS 229 HE1 -0.27 0.34 0.14 -0.04 7.75 7.92 2vvmB1 TRP 230 H 0.46 0.50 -0.02 -0.55 7.97 8.37 2vvmB1 TRP 230 HA -0.16 -0.00 0.41 -0.75 4.62 4.11 2vvmB1 TRP 230 HB2 -0.12 0.15 0.20 -0.04 3.23 3.42 2vvmB1 TRP 230 HB3 0.04 -0.06 -0.05 -0.04 3.23 3.11 2vvmB1 TRP 230 HD1 0.25 -0.00 0.06 -0.04 7.22 7.49 2vvmB1 TRP 230 HE1 0.30 0.05 0.01 -0.04 10.20 10.52 2vvmB1 TRP 230 HE3 0.19 -0.04 -0.04 -0.04 7.59 7.66 2vvmB1 TRP 230 HZ2 0.13 0.07 0.01 -0.04 7.44 7.61 2vvmB1 TRP 230 HZ3 -0.18 -0.02 -0.01 -0.04 7.13 6.88 2vvmB1 TRP 230 HH2 -0.86 0.04 0.05 -0.04 7.19 6.38 2vvmB1 TRP 231 H 0.01 0.65 -0.18 -0.55 7.97 7.90 2vvmB1 TRP 231 HA -0.18 -0.05 0.32 -0.75 4.62 3.95 2vvmB1 TRP 231 HB2 -0.45 0.00 0.02 -0.04 3.23 2.76 2vvmB1 TRP 231 HB3 -0.22 0.16 0.17 -0.04 3.23 3.30 2vvmB1 TRP 231 HD1 0.01 0.08 -0.03 -0.04 7.22 7.24 2vvmB1 TRP 231 HE1 0.18 0.33 0.10 -0.04 10.20 10.77 2vvmB1 TRP 231 HE3 0.17 0.02 -0.14 -0.04 7.59 7.60 2vvmB1 TRP 231 HZ2 0.15 0.10 -0.17 -0.04 7.44 7.48 2vvmB1 TRP 231 HZ3 0.23 -0.05 -0.24 -0.04 7.13 7.02 2vvmB1 TRP 231 HH2 0.15 -0.11 -0.20 -0.04 7.19 6.98 2vvmB1 ALA 232 H -0.19 0.66 -0.13 -0.55 8.40 8.19 2vvmB1 ALA 232 HA -1.78 -0.02 0.38 -0.75 4.34 2.16 2vvmB1 ALA 232 HB3 -0.48 0.05 0.12 -0.04 1.41 1.05 2vvmB1 MET 233 H -0.70 0.63 -0.11 -0.55 8.47 7.75 2vvmB1 MET 233 HA -0.80 -0.01 0.37 -0.75 4.52 3.32 2vvmB1 MET 233 HB2 -1.31 0.14 0.13 -0.04 2.15 1.07 2vvmB1 MET 233 HB3 -2.91 -0.13 -0.03 -0.04 2.03 -1.09 2vvmB1 MET 233 HG2 -1.20 0.25 0.03 -0.04 2.63 1.66 2vvmB1 MET 233 HG3 -1.26 -0.03 -0.17 -0.04 2.56 1.07 2vvmB1 MET 233 HE3 -1.31 -0.04 -0.06 -0.04 2.10 0.65 2vvmB1 SER 234 H -0.48 0.45 -0.40 -0.55 8.46 7.49 2vvmB1 SER 234 HA 0.06 0.03 0.34 -0.75 4.49 4.17 2vvmB1 SER 234 HB2 -0.26 0.09 -0.01 -0.04 3.95 3.73 2vvmB1 SER 234 HB3 -0.17 -0.14 -0.48 -0.04 3.93 3.10 2vvmB1 GLY 235 H -0.53 0.46 -0.38 -0.55 8.43 7.43 2vvmB1 GLY 235 HA2 -0.16 0.08 0.27 -0.51 4.01 3.69 2vvmB1 GLY 235 HA3 -0.20 0.07 0.82 -0.51 4.01 4.20 2vvmB1 TYR 236 H -0.85 0.60 0.11 -0.55 8.29 7.61 2vvmB1 TYR 236 HA -1.62 0.01 0.14 -0.75 4.56 2.34 2vvmB1 TYR 236 HB2 -0.19 0.11 -0.00 -0.04 3.06 2.94 2vvmB1 TYR 236 HB3 0.01 0.06 0.16 -0.04 2.98 3.18 2vvmB1 TYR 236 HD2 -0.02 0.08 -0.22 -0.04 7.15 6.95 2vvmB1 TYR 236 HE2 -0.12 0.07 -0.15 -0.04 6.85 6.61 2vvmB1 THR 237 H -0.89 0.17 -0.34 -0.55 8.28 6.68 2vvmB1 THR 237 HA -0.41 0.23 0.64 -0.75 4.39 4.09 2vvmB1 THR 237 HB -0.10 -0.14 0.10 -0.04 4.32 4.14 2vvmB1 THR 237 HG23 -0.09 0.12 -0.16 -0.04 1.22 1.05 2vvmB1 TYR 238 H 0.16 0.21 0.09 -0.55 8.29 8.20 2vvmB1 TYR 238 HA 0.08 0.14 0.43 -0.75 4.56 4.45 2vvmB1 TYR 238 HB2 0.18 0.07 0.01 -0.04 3.06 3.28 2vvmB1 TYR 238 HB3 0.01 -0.02 0.09 -0.04 2.98 3.03 2vvmB1 TYR 238 HD2 -0.17 0.02 -0.06 -0.04 7.15 6.89 2vvmB1 TYR 238 HE2 -0.44 0.01 -0.06 -0.04 6.85 6.32 2vvmB1 GLN 239 H -0.08 0.12 -0.09 -0.55 8.47 7.87 2vvmB1 GLN 239 HA -0.41 0.08 0.39 -0.75 4.36 3.67 2vvmB1 GLN 239 HB2 -0.10 -0.00 0.06 -0.04 2.15 2.06 2vvmB1 GLN 239 HB3 -0.13 0.04 -0.01 -0.04 2.02 1.88 2vvmB1 GLN 239 HG2 -0.10 0.05 -0.04 -0.04 2.40 2.27 2vvmB1 GLN 239 HG3 -0.17 0.02 -0.13 -0.04 2.39 2.08 2vvmB1 GLN 239 HE21 -0.28 0.04 -0.04 -0.04 6.97 6.65 2vvmB1 GLN 239 HE22 -0.24 -0.02 0.01 -0.04 7.69 7.40 2vvmB1 GLY 240 H -0.24 0.01 -0.41 -0.55 8.43 7.24 2vvmB1 GLY 240 HA2 -0.24 0.04 0.47 -0.51 4.01 3.77 2vvmB1 GLY 240 HA3 -0.27 0.23 0.22 -0.51 4.01 3.68 2vvmB1 CYS 241 H -0.26 0.44 -0.20 -0.55 8.50 7.93 2vvmB1 CYS 241 HA -0.05 0.04 0.39 -0.75 4.58 4.20 2vvmB1 CYS 241 HB2 0.07 0.10 0.15 -0.04 2.97 3.24 2vvmB1 CYS 241 HB3 0.34 -0.02 -0.06 -0.04 2.97 3.19 2vvmB1 MET 242 H -0.37 0.53 -0.10 -0.55 8.47 7.98 2vvmB1 MET 242 HA -0.19 0.02 0.31 -0.75 4.52 3.90 2vvmB1 MET 242 HB2 -0.47 0.03 0.10 -0.04 2.15 1.77 2vvmB1 MET 242 HB3 -0.38 0.00 -0.03 -0.04 2.03 1.57 2vvmB1 MET 242 HG2 -1.10 0.14 0.00 -0.04 2.63 1.63 2vvmB1 MET 242 HG3 -0.77 -0.05 -0.06 -0.04 2.56 1.64 2vvmB1 MET 242 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.99 2vvmB1 ASP 243 H -0.34 0.62 -0.19 -0.55 8.40 7.95 2vvmB1 ASP 243 HA -0.40 -0.02 0.42 -0.75 4.63 3.88 2vvmB1 ASP 243 HB2 -0.46 0.19 0.21 -0.04 2.71 2.61 2vvmB1 ASP 243 HB3 -0.75 -0.09 0.00 -0.04 2.70 1.82 2vvmB1 CYS 244 H -0.39 0.56 -0.14 -0.55 8.50 7.98 2vvmB1 CYS 244 HA -0.54 -0.03 0.36 -0.75 4.58 3.62 2vvmB1 CYS 244 HB2 -0.21 0.12 0.08 -0.04 2.97 2.92 2vvmB1 CYS 244 HB3 -0.61 -0.11 -0.05 -0.04 2.97 2.15 2vvmB1 LEU 245 H -0.23 0.59 -0.09 -0.55 8.37 8.09 2vvmB1 LEU 245 HA -0.07 0.08 0.55 -0.75 4.35 4.15 2vvmB1 LEU 245 HB2 -0.12 0.04 -0.05 -0.04 1.64 1.47 2vvmB1 LEU 245 HB3 -0.10 -0.05 -0.00 -0.04 1.64 1.45 2vvmB1 LEU 245 HG 0.05 0.21 0.07 -0.04 1.64 1.93 2vvmB1 LEU 245 HD13 0.30 -0.02 -0.10 -0.04 0.93 1.07 2vvmB1 LEU 245 HD23 0.12 -0.03 -0.12 -0.04 0.89 0.82 2vvmB1 MET 246 H -0.39 0.35 -0.06 -0.55 8.47 7.82 2vvmB1 MET 246 HA -2.15 0.12 0.83 -0.75 4.52 2.58 2vvmB1 MET 246 HB2 -0.49 -0.07 -0.32 -0.04 2.15 1.22 2vvmB1 MET 246 HB3 -0.27 0.01 0.01 -0.04 2.03 1.73 2vvmB1 MET 246 HG2 -1.18 0.01 0.10 -0.04 2.63 1.51 2vvmB1 MET 246 HG3 -1.91 0.05 0.03 -0.04 2.56 0.69 2vvmB1 MET 246 HE3 -0.42 -0.01 -0.12 -0.04 2.10 1.51 2vvmB1 SER 247 H -0.42 0.15 0.06 -0.55 8.46 7.71 2vvmB1 SER 247 HA -0.25 0.13 0.78 -0.75 4.49 4.39 2vvmB1 SER 247 HB2 -0.81 0.26 0.28 -0.04 3.95 3.64 2vvmB1 SER 247 HB3 -1.26 -0.06 0.08 -0.04 3.93 2.65 2vvmB1 TYR 248 H 0.05 0.15 0.17 -0.55 8.29 8.11 2vvmB1 TYR 248 HA 0.12 0.37 1.08 -0.75 4.56 5.37 2vvmB1 TYR 248 HB2 -0.03 0.16 0.18 -0.04 3.06 3.33 2vvmB1 TYR 248 HB3 0.04 -0.01 -0.02 -0.04 2.98 2.95 2vvmB1 TYR 248 HD2 -0.14 0.08 -0.03 -0.04 7.15 7.02 2vvmB1 TYR 248 HE2 -0.16 -0.01 -0.00 -0.04 6.85 6.64 2vvmB1 LYS 249 H 0.15 0.65 0.35 -0.55 8.42 9.01 2vvmB1 LYS 249 HA -0.22 0.17 0.84 -0.75 4.32 4.36 2vvmB1 LYS 249 HB2 -0.21 -0.05 0.04 -0.04 1.87 1.62 2vvmB1 LYS 249 HB3 -0.43 -0.02 -0.16 -0.04 1.79 1.13 2vvmB1 LYS 249 HG2 0.12 0.07 -0.07 -0.04 1.46 1.54 2vvmB1 LYS 249 HG3 -0.00 -0.03 -0.19 -0.04 1.46 1.20 2vvmB1 LYS 249 HD2 -0.13 -0.04 -0.07 -0.04 1.69 1.41 2vvmB1 LYS 249 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 2vvmB1 LYS 249 HE2 0.12 0.14 -0.08 -0.04 2.99 3.13 2vvmB1 LYS 249 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 2vvmB1 PHE 250 H -0.08 0.11 0.12 -0.55 8.34 7.93 2vvmB1 PHE 250 HA -0.04 0.24 0.63 -0.75 4.62 4.70 2vvmB1 PHE 250 HB2 -0.06 -0.17 -0.09 -0.04 3.15 2.80 2vvmB1 PHE 250 HB3 -0.04 -0.02 -0.10 -0.04 3.06 2.86 2vvmB1 PHE 250 HD2 -0.06 0.05 -0.07 -0.04 7.28 7.16 2vvmB1 PHE 250 HE2 -0.33 -0.00 -0.10 -0.04 7.38 6.91 2vvmB1 PHE 250 HZ -1.48 -0.03 -0.11 -0.04 7.32 5.66 2vvmB1 LYS 251 H 0.11 0.79 0.36 -0.55 8.42 9.14 2vvmB1 LYS 251 HA -0.02 0.11 0.40 -0.75 4.32 4.06 2vvmB1 LYS 251 HB2 0.03 -0.04 0.07 -0.04 1.87 1.88 2vvmB1 LYS 251 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.69 2vvmB1 LYS 251 HG2 0.02 0.02 -0.23 -0.04 1.46 1.23 2vvmB1 LYS 251 HG3 0.03 -0.01 -0.68 -0.04 1.46 0.77 2vvmB1 LYS 251 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2vvmB1 LYS 251 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2vvmB1 LYS 251 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 2vvmB1 LYS 251 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2vvmB1 ASP 252 H 0.05 0.09 -0.18 -0.55 8.40 7.82 2vvmB1 ASP 252 HA -0.06 0.26 0.72 -0.75 4.63 4.79 2vvmB1 ASP 252 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.64 2vvmB1 ASP 252 HB3 -0.04 -0.02 0.13 -0.04 2.70 2.73 2vvmB1 GLY 253 H 0.04 0.28 -0.61 -0.55 8.43 7.59 2vvmB1 GLY 253 HA2 -0.00 0.13 0.25 -0.51 4.01 3.87 2vvmB1 GLY 253 HA3 -0.04 0.07 0.39 -0.51 4.01 3.92 2vvmB1 GLN 254 H 0.09 0.23 0.05 -0.55 8.47 8.30 2vvmB1 GLN 254 HA 0.19 0.09 0.35 -0.75 4.36 4.23 2vvmB1 GLN 254 HB2 0.19 -0.06 -0.07 -0.04 2.15 2.16 2vvmB1 GLN 254 HB3 0.38 0.00 -0.12 -0.04 2.02 2.24 2vvmB1 GLN 254 HG2 0.23 -0.04 0.10 -0.04 2.40 2.66 2vvmB1 GLN 254 HG3 0.18 0.43 0.10 -0.04 2.39 3.06 2vvmB1 GLN 254 HE21 0.16 -0.10 -0.16 -0.04 6.97 6.83 2vvmB1 GLN 254 HE22 0.07 0.46 0.03 -0.04 7.69 8.21 2vvmB1 SER 255 H 0.08 0.07 -0.21 -0.55 8.46 7.85 2vvmB1 SER 255 HA 0.07 0.08 0.38 -0.75 4.49 4.27 2vvmB1 SER 255 HB2 0.05 0.10 0.10 -0.04 3.95 4.16 2vvmB1 SER 255 HB3 0.02 0.05 -0.04 -0.04 3.93 3.92 2vvmB1 ALA 256 H -0.02 0.28 -0.37 -0.55 8.40 7.75 2vvmB1 ALA 256 HA -0.04 0.10 0.46 -0.75 4.34 4.10 2vvmB1 ALA 256 HB3 -0.08 0.07 -0.04 -0.04 1.41 1.31 2vvmB1 PHE 257 H -0.07 0.20 -0.28 -0.55 8.34 7.64 2vvmB1 PHE 257 HA -0.24 0.10 0.43 -0.75 4.62 4.16 2vvmB1 PHE 257 HB2 -1.25 -0.01 0.04 -0.04 3.15 1.89 2vvmB1 PHE 257 HB3 -0.10 0.12 0.15 -0.04 3.06 3.18 2vvmB1 PHE 257 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.18 2vvmB1 PHE 257 HE2 0.01 -0.02 -0.22 -0.04 7.38 7.11 2vvmB1 PHE 257 HZ 0.29 -0.02 -0.07 -0.04 7.32 7.48 2vvmB1 ALA 258 H 0.21 0.53 -0.03 -0.55 8.40 8.56 2vvmB1 ALA 258 HA 0.18 -0.04 0.30 -0.75 4.34 4.02 2vvmB1 ALA 258 HB3 -0.13 0.01 0.02 -0.04 1.41 1.27 2vvmB1 ARG 259 H 0.00 0.46 -0.40 -0.55 8.46 7.97 2vvmB1 ARG 259 HA 0.06 0.01 0.34 -0.75 4.34 3.99 2vvmB1 ARG 259 HB2 -0.04 0.19 0.10 -0.04 1.90 2.11 2vvmB1 ARG 259 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 2vvmB1 ARG 259 HG2 -0.05 0.20 -0.03 -0.04 1.67 1.74 2vvmB1 ARG 259 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.55 2vvmB1 ARG 259 HD2 -0.11 -0.18 -0.04 -0.04 3.22 2.85 2vvmB1 ARG 259 HD3 -0.17 0.32 -0.02 -0.04 3.22 3.31 2vvmB1 ARG 260 H -0.14 0.40 -0.32 -0.55 8.46 7.85 2vvmB1 ARG 260 HA -0.33 0.04 0.35 -0.75 4.34 3.65 2vvmB1 ARG 260 HB2 -1.04 0.02 0.07 -0.04 1.90 0.91 2vvmB1 ARG 260 HB3 -1.52 -0.01 0.03 -0.04 1.80 0.26 2vvmB1 ARG 260 HG2 -0.20 0.23 0.20 -0.04 1.67 1.87 2vvmB1 ARG 260 HG3 -0.24 -0.06 0.04 -0.04 1.67 1.36 2vvmB1 ARG 260 HD2 -0.22 -0.07 -0.02 -0.04 3.22 2.88 2vvmB1 ARG 260 HD3 -0.13 0.01 -0.00 -0.04 3.22 3.05 2vvmB1 PHE 261 H 0.01 0.27 -0.20 -0.55 8.34 7.86 2vvmB1 PHE 261 HA 0.08 0.05 0.44 -0.75 4.62 4.43 2vvmB1 PHE 261 HB2 0.02 0.16 0.09 -0.04 3.15 3.38 2vvmB1 PHE 261 HB3 0.07 0.01 -0.11 -0.04 3.06 2.99 2vvmB1 PHE 261 HD2 -0.08 0.13 -0.10 -0.04 7.28 7.19 2vvmB1 PHE 261 HE2 -0.90 -0.03 -0.13 -0.04 7.38 6.28 2vvmB1 PHE 261 HZ -0.08 -0.08 -0.08 -0.04 7.32 7.04 2vvmB1 TRP 262 H 0.31 0.41 -0.15 -0.55 7.97 7.99 2vvmB1 TRP 262 HA 0.00 -0.02 0.35 -0.75 4.62 4.20 2vvmB1 TRP 262 HB2 -0.05 -0.06 0.06 -0.04 3.23 3.14 2vvmB1 TRP 262 HB3 -0.07 0.13 0.18 -0.04 3.23 3.43 2vvmB1 TRP 262 HD1 -0.10 0.04 -0.14 -0.04 7.22 6.98 2vvmB1 TRP 262 HE1 -0.21 0.06 -0.11 -0.04 10.20 9.89 2vvmB1 TRP 262 HE3 -0.03 -0.06 -0.06 -0.04 7.59 7.40 2vvmB1 TRP 262 HZ2 -1.40 0.06 -0.16 -0.04 7.44 5.89 2vvmB1 TRP 262 HZ3 -0.05 -0.05 -0.11 -0.04 7.13 6.88 2vvmB1 TRP 262 HH2 -0.22 -0.01 -0.15 -0.04 7.19 6.77 2vvmB1 GLU 263 H 0.10 0.86 0.04 -0.55 8.60 9.05 2vvmB1 GLU 263 HA -0.07 0.01 0.32 -0.75 4.29 3.80 2vvmB1 GLU 263 HB2 -0.06 0.05 0.08 -0.04 2.09 2.12 2vvmB1 GLU 263 HB3 -0.03 -0.02 0.01 -0.04 1.99 1.91 2vvmB1 GLU 263 HG2 0.07 0.12 -0.00 -0.04 2.34 2.48 2vvmB1 GLU 263 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 2vvmB1 GLU 264 H -0.07 0.46 -0.28 -0.55 8.60 8.16 2vvmB1 GLU 264 HA -0.02 0.04 0.47 -0.75 4.29 4.02 2vvmB1 GLU 264 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 2vvmB1 GLU 264 HB3 0.06 0.03 0.13 -0.04 1.99 2.18 2vvmB1 GLU 264 HG2 0.03 0.03 -0.20 -0.04 2.34 2.16 2vvmB1 GLU 264 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 2vvmB1 ALA 265 H -0.07 0.54 -0.04 -0.55 8.40 8.28 2vvmB1 ALA 265 HA -0.06 0.04 0.39 -0.75 4.34 3.96 2vvmB1 ALA 265 HB3 -0.18 -0.00 0.00 -0.04 1.41 1.18 2vvmB1 ALA 266 H -0.40 0.69 -0.11 -0.55 8.40 8.03 2vvmB1 ALA 266 HA -0.25 -0.02 0.38 -0.75 4.34 3.70 2vvmB1 ALA 266 HB3 -0.38 0.00 0.04 -0.04 1.41 1.02 2vvmB1 GLY 267 H -0.10 0.45 -0.34 -0.55 8.43 7.90 2vvmB1 GLY 267 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 2vvmB1 GLY 267 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 2vvmB1 THR 268 H -0.05 0.38 -0.44 -0.55 8.28 7.63 2vvmB1 THR 268 HA -0.01 0.07 0.46 -0.75 4.39 4.15 2vvmB1 THR 268 HB 0.00 0.08 0.01 -0.04 4.32 4.37 2vvmB1 THR 268 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 2vvmB1 GLY 269 H -0.02 0.37 -0.26 -0.55 8.43 7.98 2vvmB1 GLY 269 HA2 0.01 0.04 0.33 -0.51 4.01 3.87 2vvmB1 GLY 269 HA3 0.00 0.10 0.58 -0.51 4.01 4.18 2vvmB1 ARG 270 H 0.01 0.09 -0.30 -0.55 8.46 7.71 2vvmB1 ARG 270 HA 0.08 0.20 0.82 -0.75 4.34 4.70 2vvmB1 ARG 270 HB2 0.05 0.02 -0.01 -0.04 1.90 1.91 2vvmB1 ARG 270 HB3 0.10 -0.02 0.08 -0.04 1.80 1.92 2vvmB1 ARG 270 HG2 0.03 -0.05 -0.15 -0.04 1.67 1.47 2vvmB1 ARG 270 HG3 0.02 0.07 -0.36 -0.04 1.67 1.35 2vvmB1 ARG 270 HD2 0.02 0.17 -0.08 -0.04 3.22 3.30 2vvmB1 ARG 270 HD3 0.01 0.05 -0.41 -0.04 3.22 2.82 2vvmB1 LEU 271 H 0.03 0.11 -0.12 -0.55 8.37 7.84 2vvmB1 LEU 271 HA 0.03 0.27 0.91 -0.75 4.35 4.80 2vvmB1 LEU 271 HB2 -0.13 0.03 -0.16 -0.04 1.64 1.34 2vvmB1 LEU 271 HB3 -0.11 -0.01 0.02 -0.04 1.64 1.50 2vvmB1 LEU 271 HG -0.00 -0.03 -0.49 -0.04 1.64 1.07 2vvmB1 LEU 271 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.72 2vvmB1 LEU 271 HD23 -0.99 -0.04 -0.17 -0.04 0.89 -0.35 2vvmB1 GLY 272 H -0.05 0.80 0.42 -0.55 8.43 9.05 2vvmB1 GLY 272 HA2 0.06 0.15 0.77 -0.51 4.01 4.48 2vvmB1 GLY 272 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 2vvmB1 TYR 273 H -0.24 0.13 0.15 -0.55 8.29 7.78 2vvmB1 TYR 273 HA -0.21 0.26 0.77 -0.75 4.56 4.63 2vvmB1 TYR 273 HB2 0.10 0.02 -0.00 -0.04 3.06 3.13 2vvmB1 TYR 273 HB3 0.17 0.04 -0.21 -0.04 2.98 2.94 2vvmB1 TYR 273 HD2 0.27 0.06 -0.38 -0.04 7.15 7.07 2vvmB1 TYR 273 HE2 0.23 0.14 -0.30 -0.04 6.85 6.88 2vvmB1 VAL 274 H -0.20 0.66 0.32 -0.55 8.24 8.47 2vvmB1 VAL 274 HA 0.04 0.17 0.87 -0.75 4.13 4.46 2vvmB1 VAL 274 HB -0.25 -0.08 0.13 -0.04 2.12 1.88 2vvmB1 VAL 274 HG13 0.03 0.04 -0.07 -0.04 0.97 0.93 2vvmB1 VAL 274 HG23 -0.12 -0.02 -0.17 -0.04 0.95 0.60 2vvmB1 PHE 275 H 0.31 0.75 0.30 -0.55 8.34 9.14 2vvmB1 PHE 275 HA -0.08 0.11 0.93 -0.75 4.62 4.83 2vvmB1 PHE 275 HB2 -0.02 0.09 0.19 -0.04 3.15 3.37 2vvmB1 PHE 275 HB3 -0.11 -0.01 0.20 -0.04 3.06 3.10 2vvmB1 PHE 275 HD2 -0.00 0.14 -0.16 -0.04 7.28 7.21 2vvmB1 PHE 275 HE2 -0.48 0.00 -0.32 -0.04 7.38 6.54 2vvmB1 PHE 275 HZ -1.09 -0.04 -0.16 -0.04 7.32 5.99 2vvmB1 GLY 276 H 0.05 0.53 0.01 -0.55 8.43 8.48 2vvmB1 GLY 276 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 2vvmB1 GLY 276 HA3 0.02 -0.02 0.51 -0.51 4.01 4.01 2vvmB1 CYS 277 H -0.11 0.57 -0.06 -0.55 8.50 8.34 2vvmB1 CYS 277 HA -0.01 0.18 0.81 -0.75 4.58 4.81 2vvmB1 CYS 277 HB2 -0.04 0.11 -0.41 -0.04 2.97 2.58 2vvmB1 CYS 277 HB3 -0.16 -0.01 -0.04 -0.04 2.97 2.72 2vvmB1 PRO 278 HA -0.12 -0.04 0.62 -0.51 4.44 4.39 2vvmB1 PRO 278 HB2 0.13 0.08 -0.04 -0.04 2.28 2.41 2vvmB1 PRO 278 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 2vvmB1 PRO 278 HG2 0.13 0.05 0.05 -0.04 2.03 2.22 2vvmB1 PRO 278 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 2vvmB1 PRO 278 HD2 0.03 0.01 0.15 -0.04 3.68 3.83 2vvmB1 PRO 278 HD3 -0.02 0.28 -0.40 -0.04 3.65 3.47 2vvmB1 VAL 279 H -0.03 0.07 0.15 -0.55 8.24 7.89 2vvmB1 VAL 279 HA 0.02 0.11 0.45 -0.75 4.13 3.96 2vvmB1 VAL 279 HB -0.01 -0.06 0.06 -0.04 2.12 2.07 2vvmB1 VAL 279 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 2vvmB1 VAL 279 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 2vvmB1 ARG 280 H 0.01 0.72 0.40 -0.55 8.46 9.04 2vvmB1 ARG 280 HA 0.02 0.21 0.87 -0.75 4.34 4.68 2vvmB1 ARG 280 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 2vvmB1 ARG 280 HB3 0.03 -0.09 -0.12 -0.04 1.80 1.59 2vvmB1 ARG 280 HG2 0.01 0.18 -0.16 -0.04 1.67 1.67 2vvmB1 ARG 280 HG3 -0.00 -0.05 -0.30 -0.04 1.67 1.28 2vvmB1 ARG 280 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2vvmB1 ARG 280 HD3 0.02 0.07 -0.05 -0.04 3.22 3.22 2vvmB1 SER 281 H -0.02 0.36 0.33 -0.55 8.46 8.58 2vvmB1 SER 281 HA -0.18 0.12 0.84 -0.75 4.49 4.51 2vvmB1 SER 281 HB2 -0.06 0.12 0.09 -0.04 3.95 4.06 2vvmB1 SER 281 HB3 -0.04 0.03 -0.23 -0.04 3.93 3.65 2vvmB1 VAL 282 H -0.25 0.87 0.33 -0.55 8.24 8.63 2vvmB1 VAL 282 HA -0.00 0.27 0.95 -0.75 4.13 4.58 2vvmB1 VAL 282 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2vvmB1 VAL 282 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.83 2vvmB1 VAL 282 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.57 2vvmB1 VAL 283 H 0.04 0.69 0.29 -0.55 8.24 8.71 2vvmB1 VAL 283 HA 0.09 0.26 1.13 -0.75 4.13 4.86 2vvmB1 VAL 283 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2vvmB1 VAL 283 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.75 2vvmB1 VAL 283 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.74 2vvmB1 ASN 284 H 0.08 0.68 0.40 -0.55 8.53 9.15 2vvmB1 ASN 284 HA 0.04 0.07 0.87 -0.75 4.76 4.99 2vvmB1 ASN 284 HB2 0.01 0.02 0.35 -0.04 2.88 3.21 2vvmB1 ASN 284 HB3 -0.00 0.03 0.11 -0.04 2.79 2.89 2vvmB1 ASN 284 HD21 -0.06 0.21 0.12 -0.04 7.03 7.26 2vvmB1 ASN 284 HD22 -0.17 -0.01 0.09 -0.04 7.74 7.62 2vvmB1 GLU 285 H 0.03 0.57 0.45 -0.55 8.60 9.10 2vvmB1 GLU 285 HA 0.02 0.11 0.81 -0.75 4.29 4.48 2vvmB1 GLU 285 HB2 0.03 0.09 -0.08 -0.04 2.09 2.09 2vvmB1 GLU 285 HB3 0.02 -0.12 0.13 -0.04 1.99 1.98 2vvmB1 GLU 285 HG2 0.02 -0.01 -0.10 -0.04 2.34 2.21 2vvmB1 GLU 285 HG3 0.03 0.02 -0.33 -0.04 2.34 2.02 2vvmB1 ARG 286 H 0.02 0.11 0.13 -0.55 8.46 8.16 2vvmB1 ARG 286 HA 0.01 0.05 0.57 -0.75 4.34 4.22 2vvmB1 ARG 286 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 2vvmB1 ARG 286 HB3 0.01 0.04 0.05 -0.04 1.80 1.87 2vvmB1 ARG 286 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 2vvmB1 ARG 286 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 2vvmB1 ARG 286 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 2vvmB1 ARG 286 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 2vvmB1 ASP 287 H 0.01 0.15 0.25 -0.55 8.40 8.26 2vvmB1 ASP 287 HA 0.02 0.01 0.40 -0.75 4.63 4.31 2vvmB1 ASP 287 HB2 0.02 0.12 0.15 -0.04 2.71 2.96 2vvmB1 ASP 287 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 2vvmB1 ALA 288 H 0.03 0.18 -0.74 -0.55 8.40 7.32 2vvmB1 ALA 288 HA 0.04 0.28 0.69 -0.75 4.34 4.59 2vvmB1 ALA 288 HB3 0.05 0.00 -0.17 -0.04 1.41 1.24 2vvmB1 ALA 289 H 0.05 0.83 0.31 -0.55 8.40 9.05 2vvmB1 ALA 289 HA 0.04 0.10 1.02 -0.75 4.34 4.75 2vvmB1 ALA 289 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.29 2vvmB1 ARG 290 H 0.05 0.72 0.33 -0.55 8.46 9.01 2vvmB1 ARG 290 HA 0.07 0.30 1.06 -0.75 4.34 5.01 2vvmB1 ARG 290 HB2 0.04 -0.02 -0.04 -0.04 1.90 1.84 2vvmB1 ARG 290 HB3 0.04 -0.04 0.14 -0.04 1.80 1.89 2vvmB1 ARG 290 HG2 0.03 -0.03 -0.33 -0.04 1.67 1.30 2vvmB1 ARG 290 HG3 0.04 0.04 -0.09 -0.04 1.67 1.61 2vvmB1 ARG 290 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.07 2vvmB1 ARG 290 HD3 0.00 -0.00 -0.11 -0.04 3.22 3.07 2vvmB1 VAL 291 H 0.11 0.86 0.39 -0.55 8.24 9.05 2vvmB1 VAL 291 HA 0.04 0.29 1.09 -0.75 4.13 4.80 2vvmB1 VAL 291 HB 0.14 -0.03 0.09 -0.04 2.12 2.28 2vvmB1 VAL 291 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2vvmB1 VAL 291 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 2vvmB1 THR 292 H 0.03 0.64 0.34 -0.55 8.28 8.74 2vvmB1 THR 292 HA 0.06 0.42 1.16 -0.75 4.39 5.28 2vvmB1 THR 292 HB 0.01 -0.11 0.08 -0.04 4.32 4.26 2vvmB1 THR 292 HG23 0.00 0.10 -0.19 -0.04 1.22 1.10 2vvmB1 ALA 293 H 0.10 0.66 0.15 -0.55 8.40 8.77 2vvmB1 ALA 293 HA 0.07 0.12 0.54 -0.75 4.34 4.31 2vvmB1 ALA 293 HB3 0.14 -0.03 0.00 -0.04 1.41 1.48 2vvmB1 ARG 294 H 0.05 0.75 0.26 -0.55 8.46 8.96 2vvmB1 ARG 294 HA 0.04 0.08 0.42 -0.75 4.34 4.12 2vvmB1 ARG 294 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 2vvmB1 ARG 294 HB3 0.05 -0.00 -0.00 -0.04 1.80 1.81 2vvmB1 ARG 294 HG2 0.06 0.02 -0.01 -0.04 1.67 1.70 2vvmB1 ARG 294 HG3 0.08 0.09 -0.19 -0.04 1.67 1.61 2vvmB1 ARG 294 HD2 0.13 -0.03 0.00 -0.04 3.22 3.28 2vvmB1 ARG 294 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 2vvmB1 ASP 295 H 0.04 0.06 -0.24 -0.55 8.40 7.71 2vvmB1 ASP 295 HA 0.02 0.18 0.50 -0.75 4.63 4.58 2vvmB1 ASP 295 HB2 0.02 0.03 0.14 -0.04 2.71 2.87 2vvmB1 ASP 295 HB3 0.03 0.01 0.06 -0.04 2.70 2.77 2vvmB1 GLY 296 H 0.02 0.45 -0.64 -0.55 8.43 7.71 2vvmB1 GLY 296 HA2 -0.00 0.07 0.20 -0.51 4.01 3.77 2vvmB1 GLY 296 HA3 -0.01 0.12 0.47 -0.51 4.01 4.08 2vvmB1 ARG 297 H -0.01 -0.01 -0.36 -0.55 8.46 7.52 2vvmB1 ARG 297 HA -0.15 0.07 0.40 -0.75 4.34 3.91 2vvmB1 ARG 297 HB2 0.04 -0.13 0.03 -0.04 1.90 1.80 2vvmB1 ARG 297 HB3 -0.39 0.09 -0.08 -0.04 1.80 1.38 2vvmB1 ARG 297 HG2 -0.09 0.05 0.01 -0.04 1.67 1.60 2vvmB1 ARG 297 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 2vvmB1 ARG 297 HD2 0.15 0.02 -0.05 -0.04 3.22 3.30 2vvmB1 ARG 297 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 2vvmB1 GLU 298 H -0.32 0.15 0.22 -0.55 8.60 8.10 2vvmB1 GLU 298 HA -0.12 0.33 1.09 -0.75 4.29 4.83 2vvmB1 GLU 298 HB2 -0.12 -0.05 0.09 -0.04 2.09 1.98 2vvmB1 GLU 298 HB3 -0.06 -0.00 -0.06 -0.04 1.99 1.83 2vvmB1 GLU 298 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.13 2vvmB1 GLU 298 HG3 -0.06 0.19 -0.22 -0.04 2.34 2.20 2vvmB1 PHE 299 H 0.11 0.63 0.34 -0.55 8.34 8.87 2vvmB1 PHE 299 HA 0.10 0.15 0.79 -0.75 4.62 4.91 2vvmB1 PHE 299 HB2 -0.03 -0.05 0.01 -0.04 3.15 3.04 2vvmB1 PHE 299 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 2vvmB1 PHE 299 HD2 0.02 0.08 -0.15 -0.04 7.28 7.20 2vvmB1 PHE 299 HE2 -0.00 -0.04 -0.17 -0.04 7.38 7.13 2vvmB1 PHE 299 HZ -0.02 -0.02 -0.13 -0.04 7.32 7.11 2vvmB1 VAL 300 H 0.31 0.26 0.15 -0.55 8.24 8.41 2vvmB1 VAL 300 HA 0.13 0.33 1.14 -0.75 4.13 4.98 2vvmB1 VAL 300 HB 0.12 0.00 0.03 -0.04 2.12 2.24 2vvmB1 VAL 300 HG13 0.08 0.02 -0.15 -0.04 0.97 0.88 2vvmB1 VAL 300 HG23 0.06 -0.03 -0.24 -0.04 0.95 0.70 2vvmB1 ALA 301 H 0.11 0.52 0.31 -0.55 8.40 8.79 2vvmB1 ALA 301 HA 0.19 0.44 0.58 -0.75 4.34 4.80 2vvmB1 ALA 301 HB3 0.13 -0.01 -0.33 -0.04 1.41 1.16 2vvmB1 LYS 302 H 0.11 0.44 0.25 -0.55 8.42 8.66 2vvmB1 LYS 302 HA 0.05 0.13 0.68 -0.75 4.32 4.43 2vvmB1 LYS 302 HB2 0.07 0.17 0.31 -0.04 1.87 2.38 2vvmB1 LYS 302 HB3 0.05 -0.04 0.16 -0.04 1.79 1.92 2vvmB1 LYS 302 HG2 0.06 0.00 0.16 -0.04 1.46 1.65 2vvmB1 LYS 302 HG3 0.10 0.13 0.27 -0.04 1.46 1.91 2vvmB1 LYS 302 HD2 0.11 -0.00 0.13 -0.04 1.69 1.88 2vvmB1 LYS 302 HD3 0.07 -0.02 0.11 -0.04 1.68 1.80 2vvmB1 LYS 302 HE2 0.05 -0.03 0.05 -0.04 2.99 3.03 2vvmB1 LYS 302 HE3 0.08 -0.01 0.05 -0.04 2.99 3.07 2vvmB1 ARG 303 H 0.04 0.41 0.16 -0.55 8.46 8.52 2vvmB1 ARG 303 HA 0.01 0.25 0.87 -0.75 4.34 4.71 2vvmB1 ARG 303 HB2 -0.04 -0.04 0.01 -0.04 1.90 1.78 2vvmB1 ARG 303 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.70 2vvmB1 ARG 303 HG2 -0.00 -0.01 -0.39 -0.04 1.67 1.23 2vvmB1 ARG 303 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.47 2vvmB1 ARG 303 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2vvmB1 ARG 303 HD3 0.00 0.14 0.14 -0.04 3.22 3.46 2vvmB1 VAL 304 H -0.02 0.75 0.36 -0.55 8.24 8.78 2vvmB1 VAL 304 HA -0.03 0.24 1.02 -0.75 4.13 4.60 2vvmB1 VAL 304 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 2vvmB1 VAL 304 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 2vvmB1 VAL 304 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 2vvmB1 VAL 305 H -0.06 0.71 0.32 -0.55 8.24 8.67 2vvmB1 VAL 305 HA -0.05 0.25 1.03 -0.75 4.13 4.60 2vvmB1 VAL 305 HB -0.04 -0.07 0.19 -0.04 2.12 2.16 2vvmB1 VAL 305 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2vvmB1 VAL 305 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 2vvmB1 CYS 306 H -0.14 0.62 0.13 -0.55 8.50 8.57 2vvmB1 CYS 306 HA -0.00 0.04 0.94 -0.75 4.58 4.80 2vvmB1 CYS 306 HB2 -0.14 0.02 -0.05 -0.04 2.97 2.76 2vvmB1 CYS 306 HB3 -0.40 0.03 0.08 -0.04 2.97 2.64 2vvmB1 THR 307 H 0.04 0.59 0.36 -0.55 8.28 8.72 2vvmB1 THR 307 HA 0.11 0.52 1.06 -0.75 4.39 5.32 2vvmB1 THR 307 HB -0.02 -0.22 0.21 -0.04 4.32 4.25 2vvmB1 THR 307 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 2vvmB1 ILE 308 H 0.17 0.05 -0.10 -0.55 8.25 7.82 2vvmB1 ILE 308 HA 0.13 0.00 0.40 -0.75 4.18 3.96 2vvmB1 ILE 308 HB 0.29 0.01 -0.03 -0.04 1.89 2.12 2vvmB1 ILE 308 HG12 0.11 -0.04 -0.01 -0.04 1.49 1.51 2vvmB1 ILE 308 HG13 0.11 -0.10 0.02 -0.04 1.21 1.20 2vvmB1 ILE 308 HG23 0.22 0.06 -0.22 -0.04 0.93 0.95 2vvmB1 ILE 308 HD13 0.14 0.03 -0.09 -0.04 0.88 0.91 2vvmB1 PRO 309 HA 0.09 -0.03 0.43 -0.51 4.44 4.42 2vvmB1 PRO 309 HB2 0.21 0.08 -0.05 -0.04 2.28 2.48 2vvmB1 PRO 309 HB3 0.17 -0.04 0.12 -0.04 2.02 2.23 2vvmB1 PRO 309 HG2 0.19 0.26 0.17 -0.04 2.03 2.61 2vvmB1 PRO 309 HG3 0.11 -0.11 0.16 -0.04 2.03 2.16 2vvmB1 PRO 309 HD2 0.19 0.15 0.15 -0.04 3.68 4.14 2vvmB1 PRO 309 HD3 0.13 0.04 0.27 -0.04 3.65 4.05 2vvmB1 LEU 310 H 0.28 0.04 0.14 -0.55 8.37 8.28 2vvmB1 LEU 310 HA 0.40 0.13 0.37 -0.75 4.35 4.50 2vvmB1 LEU 310 HB2 0.56 -0.02 0.08 -0.04 1.64 2.22 2vvmB1 LEU 310 HB3 0.47 -0.06 0.12 -0.04 1.64 2.13 2vvmB1 LEU 310 HG 0.26 0.11 -0.31 -0.04 1.64 1.65 2vvmB1 LEU 310 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 2vvmB1 LEU 310 HD23 0.45 0.00 -0.11 -0.04 0.89 1.20 2vvmB1 ASN 311 H 0.28 0.07 -0.17 -0.55 8.53 8.17 2vvmB1 ASN 311 HA 0.11 0.16 0.40 -0.75 4.76 4.67 2vvmB1 ASN 311 HB2 0.13 0.07 0.05 -0.04 2.88 3.08 2vvmB1 ASN 311 HB3 0.02 0.17 0.19 -0.04 2.79 3.13 2vvmB1 ASN 311 HD21 -0.81 0.12 0.10 -0.04 7.03 6.40 2vvmB1 ASN 311 HD22 -0.35 0.55 0.23 -0.04 7.74 8.13 2vvmB1 VAL 312 H 0.19 0.27 -0.71 -0.55 8.24 7.44 2vvmB1 VAL 312 HA 0.12 0.23 0.79 -0.75 4.13 4.51 2vvmB1 VAL 312 HB 0.20 0.03 -0.08 -0.04 2.12 2.22 2vvmB1 VAL 312 HG13 0.20 -0.01 0.01 -0.04 0.97 1.13 2vvmB1 VAL 312 HG23 0.18 0.02 -0.54 -0.04 0.95 0.58 2vvmB1 LEU 313 H 0.19 0.34 -0.08 -0.55 8.37 8.27 2vvmB1 LEU 313 HA 0.25 -0.00 0.16 -0.75 4.35 4.00 2vvmB1 LEU 313 HB2 0.14 0.15 0.12 -0.04 1.64 2.01 2vvmB1 LEU 313 HB3 0.14 -0.02 -0.05 -0.04 1.64 1.67 2vvmB1 LEU 313 HG 0.32 0.14 -0.26 -0.04 1.64 1.80 2vvmB1 LEU 313 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2vvmB1 LEU 313 HD23 0.46 -0.02 -0.10 -0.04 0.89 1.19 2vvmB1 SER 314 H 0.11 0.19 -0.41 -0.55 8.46 7.80 2vvmB1 SER 314 HA 0.09 0.07 0.40 -0.75 4.49 4.30 2vvmB1 SER 314 HB2 0.05 -0.03 0.05 -0.04 3.95 3.98 2vvmB1 SER 314 HB3 0.06 0.02 -0.06 -0.04 3.93 3.91 2vvmB1 THR 315 H 0.11 0.43 -0.41 -0.55 8.28 7.86 2vvmB1 THR 315 HA 0.05 0.08 0.57 -0.75 4.39 4.34 2vvmB1 THR 315 HB 0.06 -0.07 0.13 -0.04 4.32 4.40 2vvmB1 THR 315 HG23 0.05 -0.02 0.01 -0.04 1.22 1.23 2vvmB1 ILE 316 H 0.11 0.39 -0.32 -0.55 8.25 7.88 2vvmB1 ILE 316 HA -0.04 0.27 0.72 -0.75 4.18 4.37 2vvmB1 ILE 316 HB 0.10 0.06 -0.03 -0.04 1.89 1.97 2vvmB1 ILE 316 HG12 0.15 0.03 -0.12 -0.04 1.49 1.50 2vvmB1 ILE 316 HG13 0.16 -0.12 -0.15 -0.04 1.21 1.06 2vvmB1 ILE 316 HG23 -0.51 -0.02 -0.33 -0.04 0.93 0.03 2vvmB1 ILE 316 HD13 0.06 -0.01 -0.29 -0.04 0.88 0.60 2vvmB1 GLN 317 H -0.15 0.53 0.33 -0.55 8.47 8.62 2vvmB1 GLN 317 HA 0.00 0.14 0.97 -0.75 4.36 4.72 2vvmB1 GLN 317 HB2 -0.05 0.01 0.20 -0.04 2.15 2.26 2vvmB1 GLN 317 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 2vvmB1 GLN 317 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2vvmB1 GLN 317 HG3 0.00 0.08 -0.15 -0.04 2.39 2.28 2vvmB1 GLN 317 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2vvmB1 GLN 317 HE22 0.02 0.02 -0.04 -0.04 7.69 7.65 2vvmB1 PHE 318 H 0.19 0.23 0.17 -0.55 8.34 8.38 2vvmB1 PHE 318 HA 0.11 0.42 0.98 -0.75 4.62 5.38 2vvmB1 PHE 318 HB2 0.08 -0.10 0.07 -0.04 3.15 3.16 2vvmB1 PHE 318 HB3 0.20 0.14 -0.06 -0.04 3.06 3.30 2vvmB1 PHE 318 HD2 0.12 0.08 -0.07 -0.04 7.28 7.38 2vvmB1 PHE 318 HE2 0.10 0.04 -0.10 -0.04 7.38 7.37 2vvmB1 PHE 318 HZ 0.30 -0.06 -0.12 -0.04 7.32 7.39 2vvmB1 SER 319 H 0.22 0.60 0.31 -0.55 8.46 9.04 2vvmB1 SER 319 HA 0.16 -0.11 0.27 -0.75 4.49 4.06 2vvmB1 SER 319 HB2 0.08 -0.04 0.12 -0.04 3.95 4.06 2vvmB1 SER 319 HB3 0.09 0.05 -0.13 -0.04 3.93 3.89 2vvmB1 PRO 320 HA 0.10 0.03 0.38 -0.51 4.44 4.44 2vvmB1 PRO 320 HB2 0.06 0.13 -0.04 -0.04 2.28 2.39 2vvmB1 PRO 320 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2vvmB1 PRO 320 HG2 -0.26 0.06 -0.03 -0.04 2.03 1.76 2vvmB1 PRO 320 HG3 -0.12 0.01 0.06 -0.04 2.03 1.94 2vvmB1 PRO 320 HD2 -0.06 0.10 0.35 -0.04 3.68 4.02 2vvmB1 PRO 320 HD3 -0.01 0.13 0.27 -0.04 3.65 4.00 2vvmB1 ALA 321 H 0.10 0.05 0.12 -0.55 8.40 8.12 2vvmB1 ALA 321 HA 0.14 0.13 0.33 -0.75 4.34 4.19 2vvmB1 ALA 321 HB3 0.06 0.00 0.11 -0.04 1.41 1.55 2vvmB1 LEU 322 H 0.03 0.09 0.16 -0.55 8.37 8.10 2vvmB1 LEU 322 HA -0.16 0.12 0.52 -0.75 4.35 4.07 2vvmB1 LEU 322 HB2 -0.15 -0.01 0.03 -0.04 1.64 1.48 2vvmB1 LEU 322 HB3 -0.36 -0.08 0.08 -0.04 1.64 1.24 2vvmB1 LEU 322 HG -0.15 0.00 0.06 -0.04 1.64 1.51 2vvmB1 LEU 322 HD13 -0.45 0.01 -0.07 -0.04 0.93 0.38 2vvmB1 LEU 322 HD23 -1.08 0.03 -0.04 -0.04 0.89 -0.25 2vvmB1 SER 323 H -0.16 0.14 0.15 -0.55 8.46 8.04 2vvmB1 SER 323 HA -0.03 0.17 0.41 -0.75 4.49 4.29 2vvmB1 SER 323 HB2 -0.05 -0.05 0.18 -0.04 3.95 3.99 2vvmB1 SER 323 HB3 -0.05 0.18 0.17 -0.04 3.93 4.18 2vvmB1 THR 324 H -0.03 0.18 0.18 -0.55 8.28 8.06 2vvmB1 THR 324 HA -0.03 0.15 0.38 -0.75 4.39 4.13 2vvmB1 THR 324 HB -0.02 -0.03 0.14 -0.04 4.32 4.36 2vvmB1 THR 324 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 2vvmB1 GLU 325 H -0.06 0.08 -0.08 -0.55 8.60 8.00 2vvmB1 GLU 325 HA -0.04 0.11 0.38 -0.75 4.29 3.99 2vvmB1 GLU 325 HB2 -0.08 -0.05 0.10 -0.04 2.09 2.03 2vvmB1 GLU 325 HB3 -0.05 0.05 0.06 -0.04 1.99 2.01 2vvmB1 GLU 325 HG2 -0.02 0.08 0.10 -0.04 2.34 2.47 2vvmB1 GLU 325 HG3 -0.02 0.06 0.04 -0.04 2.34 2.38 2vvmB1 ARG 326 H -0.15 0.05 -0.30 -0.55 8.46 7.50 2vvmB1 ARG 326 HA -0.24 0.07 0.34 -0.75 4.34 3.75 2vvmB1 ARG 326 HB2 -0.30 -0.07 0.04 -0.04 1.90 1.53 2vvmB1 ARG 326 HB3 -0.29 0.08 -0.04 -0.04 1.80 1.50 2vvmB1 ARG 326 HG2 -0.55 0.00 -0.06 -0.04 1.67 1.01 2vvmB1 ARG 326 HG3 -0.58 -0.00 -0.04 -0.04 1.67 1.01 2vvmB1 ARG 326 HD2 -0.58 -0.11 0.03 -0.04 3.22 2.52 2vvmB1 ARG 326 HD3 -1.13 -0.00 -0.02 -0.04 3.22 2.02 2vvmB1 ILE 327 H -0.10 0.52 -0.24 -0.55 8.25 7.87 2vvmB1 ILE 327 HA -0.06 0.06 0.35 -0.75 4.18 3.78 2vvmB1 ILE 327 HB -0.04 0.06 0.08 -0.04 1.89 1.95 2vvmB1 ILE 327 HG12 -0.03 -0.00 -0.03 -0.04 1.49 1.39 2vvmB1 ILE 327 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.96 2vvmB1 ILE 327 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2vvmB1 ILE 327 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2vvmB1 SER 328 H -0.04 0.51 -0.13 -0.55 8.46 8.25 2vvmB1 SER 328 HA -0.00 0.05 0.41 -0.75 4.49 4.19 2vvmB1 SER 328 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2vvmB1 SER 328 HB3 -0.01 0.02 0.09 -0.04 3.93 4.00 2vvmB1 ALA 329 H -0.02 0.53 -0.17 -0.55 8.40 8.19 2vvmB1 ALA 329 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 2vvmB1 ALA 329 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 2vvmB1 MET 330 H -0.01 0.46 -0.25 -0.55 8.47 8.12 2vvmB1 MET 330 HA 0.07 0.01 0.32 -0.75 4.52 4.17 2vvmB1 MET 330 HB2 -0.01 0.10 0.14 -0.04 2.15 2.34 2vvmB1 MET 330 HB3 0.03 -0.05 -0.09 -0.04 2.03 1.89 2vvmB1 MET 330 HG2 0.04 -0.02 0.02 -0.04 2.63 2.63 2vvmB1 MET 330 HG3 -0.06 0.02 0.03 -0.04 2.56 2.51 2vvmB1 MET 330 HE3 0.05 0.01 -0.21 -0.04 2.10 1.91 2vvmB1 GLN 331 H 0.01 0.41 -0.19 -0.55 8.47 8.15 2vvmB1 GLN 331 HA 0.02 0.08 0.47 -0.75 4.36 4.17 2vvmB1 GLN 331 HB2 0.01 0.02 0.13 -0.04 2.15 2.26 2vvmB1 GLN 331 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 2vvmB1 GLN 331 HG2 0.01 -0.01 0.00 -0.04 2.40 2.37 2vvmB1 GLN 331 HG3 0.01 0.09 0.03 -0.04 2.39 2.47 2vvmB1 GLN 331 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 2vvmB1 GLN 331 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2vvmB1 ALA 332 H 0.02 0.44 -0.08 -0.55 8.40 8.24 2vvmB1 ALA 332 HA 0.01 -0.01 0.57 -0.75 4.34 4.15 2vvmB1 ALA 332 HB3 0.02 -0.04 0.12 -0.04 1.41 1.47 2vvmB1 GLY 333 H 0.05 0.50 -0.10 -0.55 8.43 8.34 2vvmB1 GLY 333 HA2 0.07 -0.07 0.31 -0.51 4.01 3.81 2vvmB1 GLY 333 HA3 -0.02 0.18 0.43 -0.51 4.01 4.09 2vvmB1 HIS 334 H 0.05 0.02 0.12 -0.55 8.41 8.05 2vvmB1 HIS 334 HA -0.09 0.06 0.68 -0.75 4.63 4.52 2vvmB1 HIS 334 HB2 -0.49 0.02 0.15 -0.04 3.26 2.91 2vvmB1 HIS 334 HB3 0.09 -0.06 0.10 -0.04 3.20 3.29 2vvmB1 HIS 334 HD2 0.25 -0.14 0.05 -0.04 6.97 7.08 2vvmB1 HIS 334 HE1 -0.12 0.06 -0.06 -0.04 7.75 7.59 2vvmB1 VAL 335 H 0.04 0.64 0.35 -0.55 8.24 8.72 2vvmB1 VAL 335 HA -0.09 0.27 0.47 -0.75 4.13 4.03 2vvmB1 VAL 335 HB -0.06 -0.20 0.05 -0.04 2.12 1.87 2vvmB1 VAL 335 HG13 -0.03 0.07 -0.05 -0.04 0.97 0.91 2vvmB1 VAL 335 HG23 0.00 0.07 -0.20 -0.04 0.95 0.77 2vvmB1 SER 336 H 0.36 0.01 -0.00 -0.55 8.46 8.28 2vvmB1 SER 336 HA -0.23 0.08 0.58 -0.75 4.49 4.17 2vvmB1 SER 336 HB2 -0.48 0.11 0.09 -0.04 3.95 3.62 2vvmB1 SER 336 HB3 -0.43 0.18 0.09 -0.04 3.93 3.73 2vvmB1 MET 337 H -0.14 0.60 0.28 -0.55 8.47 8.67 2vvmB1 MET 337 HA -0.03 0.07 0.82 -0.75 4.52 4.62 2vvmB1 MET 337 HB2 -0.16 0.02 0.15 -0.04 2.15 2.12 2vvmB1 MET 337 HB3 -0.20 -0.08 0.14 -0.04 2.03 1.85 2vvmB1 MET 337 HG2 -0.14 0.14 -0.30 -0.04 2.63 2.29 2vvmB1 MET 337 HG3 -0.19 -0.03 -0.03 -0.04 2.56 2.27 2vvmB1 MET 337 HE3 -0.21 0.04 -0.16 -0.04 2.10 1.73 2vvmB1 CYS 338 H -0.29 0.02 -0.18 -0.55 8.50 7.51 2vvmB1 CYS 338 HA 0.08 0.28 0.58 -0.75 4.58 4.77 2vvmB1 CYS 338 HB2 -0.36 0.02 0.16 -0.04 2.97 2.75 2vvmB1 CYS 338 HB3 -0.22 -0.13 0.13 -0.04 2.97 2.72 2vvmB1 THR 339 H 0.13 0.52 0.38 -0.55 8.28 8.76 2vvmB1 THR 339 HA 0.14 0.04 0.97 -0.75 4.39 4.79 2vvmB1 THR 339 HB -0.08 -0.04 0.28 -0.04 4.32 4.44 2vvmB1 THR 339 HG23 -0.15 -0.03 -0.10 -0.04 1.22 0.89 2vvmB1 LYS 340 H 0.22 0.20 0.19 -0.55 8.42 8.47 2vvmB1 LYS 340 HA -0.02 0.39 1.16 -0.75 4.32 5.11 2vvmB1 LYS 340 HB2 0.36 -0.04 -0.01 -0.04 1.87 2.13 2vvmB1 LYS 340 HB3 0.34 0.01 0.25 -0.04 1.79 2.35 2vvmB1 LYS 340 HG2 -0.16 -0.02 -0.14 -0.04 1.46 1.09 2vvmB1 LYS 340 HG3 -0.26 0.03 -0.01 -0.04 1.46 1.18 2vvmB1 LYS 340 HD2 0.44 -0.08 -0.03 -0.04 1.69 1.99 2vvmB1 LYS 340 HD3 0.33 0.07 -0.06 -0.04 1.68 1.98 2vvmB1 LYS 340 HE2 0.21 0.14 -0.00 -0.04 2.99 3.30 2vvmB1 LYS 340 HE3 0.21 -0.05 -0.04 -0.04 2.99 3.06 2vvmB1 VAL 341 H -0.15 0.71 0.33 -0.55 8.24 8.58 2vvmB1 VAL 341 HA 0.08 0.17 1.05 -0.75 4.13 4.68 2vvmB1 VAL 341 HB -0.07 0.00 0.03 -0.04 2.12 2.04 2vvmB1 VAL 341 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.73 2vvmB1 VAL 341 HG23 -0.27 -0.03 -0.24 -0.04 0.95 0.37 2vvmB1 HIS 342 H 0.21 0.67 0.39 -0.55 8.41 9.13 2vvmB1 HIS 342 HA 0.23 0.28 1.06 -0.75 4.63 5.44 2vvmB1 HIS 342 HB2 0.18 -0.05 0.22 -0.04 3.26 3.57 2vvmB1 HIS 342 HB3 0.48 0.00 0.02 -0.04 3.20 3.66 2vvmB1 HIS 342 HD2 0.16 0.03 -0.15 -0.04 6.97 6.96 2vvmB1 HIS 342 HE1 0.15 -0.01 0.01 -0.04 7.75 7.86 2vvmB1 ALA 343 H 0.24 0.77 0.35 -0.55 8.40 9.22 2vvmB1 ALA 343 HA 0.17 0.33 1.02 -0.75 4.34 5.11 2vvmB1 ALA 343 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 2vvmB1 GLU 344 H 0.14 0.53 0.22 -0.55 8.60 8.95 2vvmB1 GLU 344 HA 0.08 0.29 0.96 -0.75 4.29 4.86 2vvmB1 GLU 344 HB2 0.14 0.02 0.02 -0.04 2.09 2.23 2vvmB1 GLU 344 HB3 0.08 -0.10 0.14 -0.04 1.99 2.07 2vvmB1 GLU 344 HG2 0.02 0.01 -0.24 -0.04 2.34 2.08 2vvmB1 GLU 344 HG3 -0.02 0.05 -0.15 -0.04 2.34 2.18 2vvmB1 VAL 345 H -0.04 0.80 0.29 -0.55 8.24 8.73 2vvmB1 VAL 345 HA 0.04 0.19 1.05 -0.75 4.13 4.66 2vvmB1 VAL 345 HB -0.19 -0.07 0.01 -0.04 2.12 1.83 2vvmB1 VAL 345 HG13 -0.51 0.02 -0.32 -0.04 0.97 0.12 2vvmB1 VAL 345 HG23 -0.36 0.03 -0.06 -0.04 0.95 0.52 2vvmB1 ASP 346 H 0.10 0.42 0.30 -0.55 8.40 8.67 2vvmB1 ASP 346 HA 0.03 0.16 0.45 -0.75 4.63 4.51 2vvmB1 ASP 346 HB2 0.04 0.04 0.18 -0.04 2.71 2.93 2vvmB1 ASP 346 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 2vvmB1 ASN 347 H 0.02 0.08 -0.32 -0.55 8.53 7.76 2vvmB1 ASN 347 HA 0.03 0.16 0.93 -0.75 4.76 5.13 2vvmB1 ASN 347 HB2 0.10 0.19 0.17 -0.04 2.88 3.30 2vvmB1 ASN 347 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.83 2vvmB1 ASN 347 HD21 0.04 -0.06 0.02 -0.04 7.03 6.98 2vvmB1 ASN 347 HD22 0.07 0.64 0.14 -0.04 7.74 8.54 2vvmB1 LYS 348 H 0.02 0.29 0.16 -0.55 8.42 8.34 2vvmB1 LYS 348 HA 0.02 0.13 0.42 -0.75 4.32 4.13 2vvmB1 LYS 348 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 2vvmB1 LYS 348 HB3 0.03 0.03 0.06 -0.04 1.79 1.86 2vvmB1 LYS 348 HG2 0.02 0.34 0.14 -0.04 1.46 1.92 2vvmB1 LYS 348 HG3 0.02 -0.00 0.11 -0.04 1.46 1.55 2vvmB1 LYS 348 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2vvmB1 LYS 348 HD3 0.02 0.06 0.06 -0.04 1.68 1.78 2vvmB1 LYS 348 HE2 0.02 0.03 0.07 -0.04 2.99 3.06 2vvmB1 LYS 348 HE3 0.02 -0.08 0.07 -0.04 2.99 2.96 2vvmB1 ASP 349 H 0.02 0.12 -0.16 -0.55 8.40 7.83 2vvmB1 ASP 349 HA 0.05 0.14 0.46 -0.75 4.63 4.52 2vvmB1 ASP 349 HB2 0.03 0.09 0.04 -0.04 2.71 2.82 2vvmB1 ASP 349 HB3 0.03 -0.12 0.15 -0.04 2.70 2.72 2vvmB1 MET 350 H 0.01 0.36 -0.46 -0.55 8.47 7.84 2vvmB1 MET 350 HA 0.13 0.06 0.65 -0.75 4.52 4.61 2vvmB1 MET 350 HB2 -0.12 0.16 0.05 -0.04 2.15 2.21 2vvmB1 MET 350 HB3 -0.16 0.02 0.09 -0.04 2.03 1.95 2vvmB1 MET 350 HG2 -0.18 0.01 -0.05 -0.04 2.63 2.36 2vvmB1 MET 350 HG3 -0.06 -0.09 -0.09 -0.04 2.56 2.28 2vvmB1 MET 350 HE3 -1.39 0.01 -0.13 -0.04 2.10 0.56 2vvmB1 ARG 351 H 0.09 0.30 -0.37 -0.55 8.46 7.92 2vvmB1 ARG 351 HA 0.12 0.04 0.48 -0.75 4.34 4.23 2vvmB1 ARG 351 HB2 0.08 0.06 0.11 -0.04 1.90 2.11 2vvmB1 ARG 351 HB3 0.11 -0.01 0.06 -0.04 1.80 1.92 2vvmB1 ARG 351 HG2 0.09 -0.05 -0.06 -0.04 1.67 1.62 2vvmB1 ARG 351 HG3 0.14 0.12 -0.14 -0.04 1.67 1.74 2vvmB1 ARG 351 HD2 0.10 -0.03 0.07 -0.04 3.22 3.32 2vvmB1 ARG 351 HD3 0.08 0.01 -0.21 -0.04 3.22 3.06 2vvmB1 SER 352 H 0.20 0.09 -0.26 -0.55 8.46 7.95 2vvmB1 SER 352 HA 0.45 0.24 0.70 -0.75 4.49 5.13 2vvmB1 SER 352 HB2 0.29 -0.13 0.25 -0.04 3.95 4.32 2vvmB1 SER 352 HB3 0.27 0.15 0.21 -0.04 3.93 4.53 2vvmB1 TRP 353 H 0.44 0.48 -0.37 -0.55 7.97 7.97 2vvmB1 TRP 353 HA 0.16 0.23 0.88 -0.75 4.62 5.14 2vvmB1 TRP 353 HB2 0.03 -0.14 0.07 -0.04 3.23 3.15 2vvmB1 TRP 353 HB3 0.09 0.19 0.17 -0.04 3.23 3.64 2vvmB1 TRP 353 HD1 0.31 -0.07 -0.05 -0.04 7.22 7.36 2vvmB1 TRP 353 HE1 0.23 0.02 -0.06 -0.04 10.20 10.35 2vvmB1 TRP 353 HE3 0.10 -0.04 -0.35 -0.04 7.59 7.26 2vvmB1 TRP 353 HZ2 0.12 0.30 -0.22 -0.04 7.44 7.60 2vvmB1 TRP 353 HZ3 0.08 -0.07 -0.43 -0.04 7.13 6.67 2vvmB1 TRP 353 HH2 0.11 -0.01 -0.21 -0.04 7.19 7.04 2vvmB1 THR 354 H -0.30 0.51 0.45 -0.55 8.28 8.39 2vvmB1 THR 354 HA -0.45 0.19 0.71 -0.75 4.39 4.09 2vvmB1 THR 354 HB -0.11 0.06 0.20 -0.04 4.32 4.43 2vvmB1 THR 354 HG23 0.27 -0.01 -0.06 -0.04 1.22 1.39 2vvmB1 GLY 355 H -0.63 0.72 0.39 -0.55 8.43 8.37 2vvmB1 GLY 355 HA2 -0.47 0.16 0.97 -0.51 4.01 4.16 2vvmB1 GLY 355 HA3 -0.53 0.09 0.31 -0.51 4.01 3.36 2vvmB1 ILE 356 H -0.17 0.52 0.35 -0.55 8.25 8.40 2vvmB1 ILE 356 HA 0.04 0.36 0.84 -0.75 4.18 4.67 2vvmB1 ILE 356 HB 0.21 -0.12 0.17 -0.04 1.89 2.10 2vvmB1 ILE 356 HG12 0.06 0.10 0.19 -0.04 1.49 1.80 2vvmB1 ILE 356 HG13 0.01 -0.05 -0.19 -0.04 1.21 0.94 2vvmB1 ILE 356 HG23 0.11 0.01 -0.13 -0.04 0.93 0.87 2vvmB1 ILE 356 HD13 0.18 -0.03 0.01 -0.04 0.88 1.00 2vvmB1 ALA 357 H 0.06 0.52 0.17 -0.55 8.40 8.61 2vvmB1 ALA 357 HA 0.03 0.21 0.99 -0.75 4.34 4.81 2vvmB1 ALA 357 HB3 -0.14 0.04 0.05 -0.04 1.41 1.32 2vvmB1 TYR 358 H 0.09 0.74 0.26 -0.55 8.29 8.83 2vvmB1 TYR 358 HA -0.14 0.06 0.80 -0.75 4.56 4.53 2vvmB1 TYR 358 HB2 -0.00 0.08 -0.30 -0.04 3.06 2.80 2vvmB1 TYR 358 HB3 0.02 -0.02 -0.05 -0.04 2.98 2.89 2vvmB1 TYR 358 HD2 0.01 0.02 -0.09 -0.04 7.15 7.04 2vvmB1 TYR 358 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.69 2vvmB1 PRO 359 HA -0.78 0.10 0.34 -0.51 4.44 3.59 2vvmB1 PRO 359 HB2 -0.43 0.07 0.07 -0.04 2.28 1.95 2vvmB1 PRO 359 HB3 -1.41 -0.02 0.05 -0.04 2.02 0.60 2vvmB1 PRO 359 HG2 -0.14 0.05 -0.02 -0.04 2.03 1.87 2vvmB1 PRO 359 HG3 -0.25 -0.00 0.06 -0.04 2.03 1.80 2vvmB1 PRO 359 HD2 0.06 0.11 0.21 -0.04 3.68 4.01 2vvmB1 PRO 359 HD3 -0.07 0.16 0.48 -0.04 3.65 4.18 2vvmB1 PHE 360 H -0.03 0.13 -0.20 -0.55 8.34 7.69 2vvmB1 PHE 360 HA -0.07 0.10 0.15 -0.75 4.62 4.04 2vvmB1 PHE 360 HB2 -0.04 0.00 0.02 -0.04 3.15 3.10 2vvmB1 PHE 360 HB3 -0.06 0.00 -0.03 -0.04 3.06 2.94 2vvmB1 PHE 360 HD2 -0.03 0.04 -0.43 -0.04 7.28 6.82 2vvmB1 PHE 360 HE2 -0.00 0.04 -0.40 -0.04 7.38 6.98 2vvmB1 PHE 360 HZ 0.01 0.15 -0.16 -0.04 7.32 7.27 2vvmB1 ASN 361 H -0.52 0.10 -0.46 -0.55 8.53 7.11 2vvmB1 ASN 361 HA -0.12 0.14 0.77 -0.75 4.76 4.80 2vvmB1 ASN 361 HB2 -0.93 -0.08 -0.19 -0.04 2.88 1.64 2vvmB1 ASN 361 HB3 -0.31 0.28 -0.10 -0.04 2.79 2.62 2vvmB1 ASN 361 HD21 0.01 0.47 0.09 -0.04 7.03 7.56 2vvmB1 ASN 361 HD22 -0.04 0.48 0.05 -0.04 7.74 8.19 2vvmB1 LYS 362 H -0.05 0.09 0.07 -0.55 8.42 7.97 2vvmB1 LYS 362 HA -0.04 0.40 0.51 -0.75 4.32 4.43 2vvmB1 LYS 362 HB2 -0.06 -0.07 -0.02 -0.04 1.87 1.68 2vvmB1 LYS 362 HB3 -0.09 -0.07 -0.10 -0.04 1.79 1.49 2vvmB1 LYS 362 HG2 -0.03 0.07 -0.45 -0.04 1.46 1.00 2vvmB1 LYS 362 HG3 -0.03 -0.02 -0.18 -0.04 1.46 1.19 2vvmB1 LYS 362 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 2vvmB1 LYS 362 HD3 -0.06 -0.00 -0.13 -0.04 1.68 1.45 2vvmB1 LYS 362 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2vvmB1 LYS 362 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 2vvmB1 LEU 363 H -0.03 0.12 -0.24 -0.55 8.37 7.68 2vvmB1 LEU 363 HA 0.06 0.11 0.52 -0.75 4.35 4.29 2vvmB1 LEU 363 HB2 0.04 0.07 -0.11 -0.04 1.64 1.60 2vvmB1 LEU 363 HB3 0.09 -0.01 -0.17 -0.04 1.64 1.51 2vvmB1 LEU 363 HG -0.04 -0.07 -0.43 -0.04 1.64 1.06 2vvmB1 LEU 363 HD13 -0.02 -0.02 -0.27 -0.04 0.93 0.57 2vvmB1 LEU 363 HD23 -0.01 -0.00 -0.27 -0.04 0.89 0.56 2vvmB1 CYS 364 H 0.17 0.56 0.39 -0.55 8.50 9.07 2vvmB1 CYS 364 HA 0.07 0.39 0.93 -0.75 4.58 5.21 2vvmB1 CYS 364 HB2 0.23 -0.03 0.09 -0.04 2.97 3.21 2vvmB1 CYS 364 HB3 0.14 0.04 -0.01 -0.04 2.97 3.10 2vvmB1 TYR 365 H 0.34 0.37 0.28 -0.55 8.29 8.74 2vvmB1 TYR 365 HA 0.17 0.27 1.05 -0.75 4.56 5.30 2vvmB1 TYR 365 HB2 0.10 -0.02 -0.11 -0.04 3.06 2.99 2vvmB1 TYR 365 HB3 0.23 -0.05 0.14 -0.04 2.98 3.26 2vvmB1 TYR 365 HD2 0.17 -0.02 -0.21 -0.04 7.15 7.05 2vvmB1 TYR 365 HE2 0.17 -0.03 -0.08 -0.04 6.85 6.86 2vvmB1 ALA 366 H -0.06 0.69 0.40 -0.55 8.40 8.88 2vvmB1 ALA 366 HA 0.46 0.28 0.84 -0.75 4.34 5.16 2vvmB1 ALA 366 HB3 0.45 -0.02 -0.06 -0.04 1.41 1.74 2vvmB1 ILE 367 H 0.33 0.50 0.36 -0.55 8.25 8.90 2vvmB1 ILE 367 HA 0.20 0.12 0.93 -0.75 4.18 4.67 2vvmB1 ILE 367 HB 0.16 0.16 0.15 -0.04 1.89 2.32 2vvmB1 ILE 367 HG12 0.33 -0.06 0.03 -0.04 1.49 1.74 2vvmB1 ILE 367 HG13 0.12 -0.02 -0.30 -0.04 1.21 0.97 2vvmB1 ILE 367 HG23 0.31 -0.04 -0.13 -0.04 0.93 1.03 2vvmB1 ILE 367 HD13 -0.34 0.01 -0.05 -0.04 0.88 0.46 2vvmB1 GLY 368 H 0.41 0.68 0.35 -0.55 8.43 9.33 2vvmB1 GLY 368 HA2 0.15 0.03 0.87 -0.51 4.01 4.55 2vvmB1 GLY 368 HA3 0.25 0.18 0.52 -0.51 4.01 4.45 2vvmB1 ASP 369 H -0.01 0.63 0.50 -0.55 8.40 8.97 2vvmB1 ASP 369 HA 0.01 0.27 0.91 -0.75 4.63 5.07 2vvmB1 ASP 369 HB2 0.00 -0.04 -0.08 -0.04 2.71 2.55 2vvmB1 ASP 369 HB3 -0.36 -0.02 -0.05 -0.04 2.70 2.22 2vvmB1 GLY 370 H 0.09 0.18 0.37 -0.55 8.43 8.53 2vvmB1 GLY 370 HA2 0.15 0.13 0.40 -0.51 4.01 4.18 2vvmB1 GLY 370 HA3 0.31 0.08 0.43 -0.51 4.01 4.33 2vvmB1 THR 371 H 0.13 0.30 0.18 -0.55 8.28 8.34 2vvmB1 THR 371 HA -0.03 0.25 0.87 -0.75 4.39 4.73 2vvmB1 THR 371 HB 0.05 -0.02 0.08 -0.04 4.32 4.40 2vvmB1 THR 371 HG23 0.01 0.07 -0.20 -0.04 1.22 1.06 2vvmB1 THR 372 H -0.14 0.52 0.16 -0.55 8.28 8.28 2vvmB1 THR 372 HA -0.13 0.20 0.50 -0.75 4.39 4.21 2vvmB1 THR 372 HB -0.08 0.10 0.11 -0.04 4.32 4.40 2vvmB1 THR 372 HG23 -0.54 0.02 -0.10 -0.04 1.22 0.56 2vvmB1 PRO 373 HA 0.03 0.12 0.51 -0.51 4.44 4.59 2vvmB1 PRO 373 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 2vvmB1 PRO 373 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2vvmB1 PRO 373 HG2 0.05 0.05 0.13 -0.04 2.03 2.22 2vvmB1 PRO 373 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 2vvmB1 PRO 373 HD2 0.06 0.20 0.17 -0.04 3.68 4.06 2vvmB1 PRO 373 HD3 0.14 0.16 0.10 -0.04 3.65 4.02 2vvmB1 ALA 374 H 0.00 0.11 -0.25 -0.55 8.40 7.71 2vvmB1 ALA 374 HA 0.01 0.14 0.48 -0.75 4.34 4.21 2vvmB1 ALA 374 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2vvmB1 GLY 375 H -0.00 0.51 -0.67 -0.55 8.43 7.73 2vvmB1 GLY 375 HA2 0.01 0.08 0.20 -0.51 4.01 3.79 2vvmB1 GLY 375 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 2vvmB1 ASN 376 H -0.02 -0.05 -0.28 -0.55 8.53 7.63 2vvmB1 ASN 376 HA -0.00 0.15 0.68 -0.75 4.76 4.83 2vvmB1 ASN 376 HB2 -0.03 -0.13 -0.08 -0.04 2.88 2.61 2vvmB1 ASN 376 HB3 -0.01 0.22 -0.06 -0.04 2.79 2.91 2vvmB1 ASN 376 HD21 0.01 0.05 -0.12 -0.04 7.03 6.92 2vvmB1 ASN 376 HD22 -0.00 -0.08 -0.14 -0.04 7.74 7.49 2vvmB1 THR 377 H -0.02 0.26 0.13 -0.55 8.28 8.10 2vvmB1 THR 377 HA -0.00 0.21 0.80 -0.75 4.39 4.65 2vvmB1 THR 377 HB -0.07 -0.06 0.09 -0.04 4.32 4.24 2vvmB1 THR 377 HG23 0.00 -0.01 -0.31 -0.04 1.22 0.87 2vvmB1 HIS 378 H 0.04 0.72 0.32 -0.55 8.41 8.95 2vvmB1 HIS 378 HA -0.03 0.20 1.00 -0.75 4.63 5.04 2vvmB1 HIS 378 HB2 -0.42 -0.03 -0.09 -0.04 3.26 2.69 2vvmB1 HIS 378 HB3 -0.13 -0.03 0.01 -0.04 3.20 3.01 2vvmB1 HIS 378 HD2 0.24 0.06 -0.13 -0.04 6.97 7.10 2vvmB1 HIS 378 HE1 0.20 -0.01 -0.09 -0.04 7.75 7.80 2vvmB1 LEU 379 H 0.06 0.80 0.37 -0.55 8.37 9.05 2vvmB1 LEU 379 HA -0.04 0.33 1.11 -0.75 4.35 4.99 2vvmB1 LEU 379 HB2 -0.08 -0.07 0.12 -0.04 1.64 1.57 2vvmB1 LEU 379 HB3 0.03 0.03 -0.06 -0.04 1.64 1.61 2vvmB1 LEU 379 HG -0.26 -0.03 -0.16 -0.04 1.64 1.16 2vvmB1 LEU 379 HD13 -0.72 -0.02 -0.15 -0.04 0.93 0.00 2vvmB1 LEU 379 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.66 2vvmB1 VAL 380 H 0.02 0.60 0.34 -0.55 8.24 8.64 2vvmB1 VAL 380 HA -0.04 0.19 1.04 -0.75 4.13 4.56 2vvmB1 VAL 380 HB 0.18 -0.02 0.02 -0.04 2.12 2.26 2vvmB1 VAL 380 HG13 0.37 0.01 0.08 -0.04 0.97 1.38 2vvmB1 VAL 380 HG23 -0.35 -0.00 -0.11 -0.04 0.95 0.44 2vvmB1 CYS 381 H -0.26 0.57 0.31 -0.55 8.50 8.57 2vvmB1 CYS 381 HA 0.07 0.23 1.07 -0.75 4.58 5.21 2vvmB1 CYS 381 HB2 -0.03 -0.05 0.09 -0.04 2.97 2.94 2vvmB1 CYS 381 HB3 0.08 0.00 -0.03 -0.04 2.97 2.98 2vvmB1 PHE 382 H 0.35 0.68 0.45 -0.55 8.34 9.27 2vvmB1 PHE 382 HA 0.15 0.36 1.30 -0.75 4.62 5.68 2vvmB1 PHE 382 HB2 0.20 -0.08 0.17 -0.04 3.15 3.40 2vvmB1 PHE 382 HB3 0.20 0.04 0.11 -0.04 3.06 3.36 2vvmB1 PHE 382 HD2 0.34 0.12 -0.05 -0.04 7.28 7.64 2vvmB1 PHE 382 HE2 0.37 -0.01 -0.09 -0.04 7.38 7.61 2vvmB1 PHE 382 HZ 0.67 -0.01 -0.07 -0.04 7.32 7.87 2vvmB1 GLY 383 H 0.20 0.65 0.54 -0.55 8.43 9.28 2vvmB1 GLY 383 HA2 0.13 -0.00 0.96 -0.51 4.01 4.58 2vvmB1 GLY 383 HA3 0.05 0.26 0.56 -0.51 4.01 4.36 2vvmB1 ASN 384 H 0.10 0.23 0.14 -0.55 8.53 8.46 2vvmB1 ASN 384 HA 0.12 0.23 0.86 -0.75 4.76 5.21 2vvmB1 ASN 384 HB2 0.04 0.03 -0.11 -0.04 2.88 2.81 2vvmB1 ASN 384 HB3 0.07 0.12 -0.20 -0.04 2.79 2.75 2vvmB1 ASN 384 HD21 0.16 0.03 -0.09 -0.04 7.03 7.09 2vvmB1 ASN 384 HD22 0.09 0.05 -0.28 -0.04 7.74 7.57 2vvmB1 SER 385 H 0.03 0.39 0.01 -0.55 8.46 8.34 2vvmB1 SER 385 HA 0.03 0.09 0.40 -0.75 4.49 4.25 2vvmB1 SER 385 HB2 -0.04 -0.16 -0.14 -0.04 3.95 3.58 2vvmB1 SER 385 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.81 2vvmB1 ALA 386 H 0.05 0.18 -0.21 -0.55 8.40 7.87 2vvmB1 ALA 386 HA 0.02 0.01 0.44 -0.75 4.34 4.06 2vvmB1 ALA 386 HB3 0.08 -0.03 0.08 -0.04 1.41 1.49 2vvmB1 ASN 387 H 0.07 0.14 -0.42 -0.55 8.53 7.77 2vvmB1 ASN 387 HA 0.02 0.08 0.44 -0.75 4.76 4.54 2vvmB1 ASN 387 HB2 -0.03 0.02 -0.16 -0.04 2.88 2.67 2vvmB1 ASN 387 HB3 -0.01 0.08 0.04 -0.04 2.79 2.86 2vvmB1 ASN 387 HD21 -0.01 0.00 -0.31 -0.04 7.03 6.67 2vvmB1 ASN 387 HD22 -0.07 0.35 -0.18 -0.04 7.74 7.80 2vvmB1 HIS 388 H 0.10 0.14 -0.01 -0.55 8.41 8.09 2vvmB1 HIS 388 HA -0.01 0.22 0.43 -0.75 4.63 4.52 2vvmB1 HIS 388 HB2 -0.01 0.05 0.06 -0.04 3.26 3.31 2vvmB1 HIS 388 HB3 -0.02 -0.06 0.01 -0.04 3.20 3.08 2vvmB1 HIS 388 HD2 -0.00 -0.02 -0.45 -0.04 6.97 6.45 2vvmB1 HIS 388 HE1 -0.01 -0.16 -0.13 -0.04 7.75 7.41 2vvmB1 ILE 389 H -0.57 0.29 0.21 -0.55 8.25 7.62 2vvmB1 ILE 389 HA -0.13 0.12 0.63 -0.75 4.18 4.05 2vvmB1 ILE 389 HB -0.13 0.06 -0.10 -0.04 1.89 1.68 2vvmB1 ILE 389 HG12 -0.20 -0.07 -0.51 -0.04 1.49 0.67 2vvmB1 ILE 389 HG13 -0.13 -0.02 -0.06 -0.04 1.21 0.96 2vvmB1 ILE 389 HG23 -0.20 0.03 -0.11 -0.04 0.93 0.61 2vvmB1 ILE 389 HD13 -0.12 -0.01 -0.27 -0.04 0.88 0.44 2vvmB1 GLN 390 H -0.10 0.19 0.02 -0.55 8.47 8.03 2vvmB1 GLN 390 HA -0.11 0.20 0.82 -0.75 4.36 4.51 2vvmB1 GLN 390 HB2 -0.05 -0.04 0.16 -0.04 2.15 2.18 2vvmB1 GLN 390 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 2vvmB1 GLN 390 HG2 0.08 0.01 -0.08 -0.04 2.40 2.36 2vvmB1 GLN 390 HG3 0.03 0.05 -0.01 -0.04 2.39 2.41 2vvmB1 GLN 390 HE21 0.08 0.03 -0.10 -0.04 6.97 6.94 2vvmB1 GLN 390 HE22 0.07 0.04 -0.08 -0.04 7.69 7.68 2vvmB1 PRO 391 HA -0.41 0.06 0.04 -0.51 4.44 3.62 2vvmB1 PRO 391 HB2 -2.27 0.04 -0.17 -0.04 2.28 -0.16 2vvmB1 PRO 391 HB3 -0.74 0.08 -0.07 -0.04 2.02 1.25 2vvmB1 PRO 391 HG2 -0.40 -0.04 -0.08 -0.04 2.03 1.47 2vvmB1 PRO 391 HG3 -0.35 0.10 -0.04 -0.04 2.03 1.69 2vvmB1 PRO 391 HD2 -0.15 0.01 0.18 -0.04 3.68 3.68 2vvmB1 PRO 391 HD3 -0.24 0.38 0.16 -0.04 3.65 3.91 2vvmB1 ASP 392 H -0.25 0.06 -0.42 -0.55 8.40 7.25 2vvmB1 ASP 392 HA -0.11 0.12 0.32 -0.75 4.63 4.20 2vvmB1 ASP 392 HB2 -0.44 0.08 -0.05 -0.04 2.71 2.26 2vvmB1 ASP 392 HB3 -0.73 -0.03 -0.04 -0.04 2.70 1.86 2vvmB1 GLU 393 H -0.13 0.34 -0.29 -0.55 8.60 7.98 2vvmB1 GLU 393 HA -0.04 0.11 0.22 -0.75 4.29 3.82 2vvmB1 GLU 393 HB2 -0.07 0.07 0.11 -0.04 2.09 2.16 2vvmB1 GLU 393 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.93 2vvmB1 GLU 393 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.31 2vvmB1 GLU 393 HG3 -0.05 -0.12 -0.05 -0.04 2.34 2.08 2vvmB1 ASP 394 H -0.10 0.20 -0.26 -0.55 8.40 7.69 2vvmB1 ASP 394 HA -0.04 0.17 0.66 -0.75 4.63 4.66 2vvmB1 ASP 394 HB2 -0.04 0.16 -0.17 -0.04 2.71 2.62 2vvmB1 ASP 394 HB3 -0.07 -0.05 0.10 -0.04 2.70 2.65 2vvmB1 VAL 395 H -0.06 0.29 0.03 -0.55 8.24 7.94 2vvmB1 VAL 395 HA -0.19 0.14 0.30 -0.75 4.13 3.63 2vvmB1 VAL 395 HB -0.20 0.01 0.04 -0.04 2.12 1.93 2vvmB1 VAL 395 HG13 -0.93 0.01 -0.09 -0.04 0.97 -0.09 2vvmB1 VAL 395 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 2vvmB1 ARG 396 H -0.11 0.12 -0.20 -0.55 8.46 7.72 2vvmB1 ARG 396 HA -0.17 0.09 0.42 -0.75 4.34 3.94 2vvmB1 ARG 396 HB2 -0.06 -0.00 0.00 -0.04 1.90 1.80 2vvmB1 ARG 396 HB3 -0.06 0.06 0.00 -0.04 1.80 1.76 2vvmB1 ARG 396 HG2 -0.04 0.04 0.02 -0.04 1.67 1.64 2vvmB1 ARG 396 HG3 -0.04 -0.07 0.05 -0.04 1.67 1.56 2vvmB1 ARG 396 HD2 -0.02 0.01 0.00 -0.04 3.22 3.18 2vvmB1 ARG 396 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2vvmB1 GLU 397 H -0.10 0.17 -0.27 -0.55 8.60 7.86 2vvmB1 GLU 397 HA -0.07 0.08 0.47 -0.75 4.29 4.02 2vvmB1 GLU 397 HB2 -0.09 0.14 0.09 -0.04 2.09 2.20 2vvmB1 GLU 397 HB3 -0.07 0.01 -0.03 -0.04 1.99 1.86 2vvmB1 GLU 397 HG2 -0.05 -0.06 0.00 -0.04 2.34 2.19 2vvmB1 GLU 397 HG3 -0.05 0.04 -0.00 -0.04 2.34 2.29 2vvmB1 THR 398 H -0.16 0.42 -0.12 -0.55 8.28 7.87 2vvmB1 THR 398 HA -0.16 0.03 0.39 -0.75 4.39 3.90 2vvmB1 THR 398 HB -0.22 0.05 0.09 -0.04 4.32 4.20 2vvmB1 THR 398 HG23 -0.29 -0.01 -0.13 -0.04 1.22 0.75 2vvmB1 LEU 399 H -0.22 0.74 -0.10 -0.55 8.37 8.23 2vvmB1 LEU 399 HA -0.13 0.01 0.35 -0.75 4.35 3.83 2vvmB1 LEU 399 HB2 -0.23 0.11 0.12 -0.04 1.64 1.60 2vvmB1 LEU 399 HB3 -0.18 -0.05 -0.02 -0.04 1.64 1.35 2vvmB1 LEU 399 HG -0.59 0.06 -0.01 -0.04 1.64 1.05 2vvmB1 LEU 399 HD13 -0.86 -0.02 -0.12 -0.04 0.93 -0.12 2vvmB1 LEU 399 HD23 -0.43 -0.02 -0.09 -0.04 0.89 0.32 2vvmB1 LYS 400 H -0.10 0.41 -0.33 -0.55 8.42 7.85 2vvmB1 LYS 400 HA -0.05 0.01 0.42 -0.75 4.32 3.94 2vvmB1 LYS 400 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 2vvmB1 LYS 400 HB3 -0.05 0.14 0.16 -0.04 1.79 2.00 2vvmB1 LYS 400 HG2 -0.01 -0.00 -0.26 -0.04 1.46 1.15 2vvmB1 LYS 400 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2vvmB1 LYS 400 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2vvmB1 LYS 400 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 2vvmB1 LYS 400 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 2vvmB1 LYS 400 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2vvmB1 ALA 401 H -0.06 0.51 -0.20 -0.55 8.40 8.10 2vvmB1 ALA 401 HA -0.01 -0.00 0.36 -0.75 4.34 3.94 2vvmB1 ALA 401 HB3 -0.05 0.01 0.00 -0.04 1.41 1.33 2vvmB1 VAL 402 H -0.01 0.48 -0.26 -0.55 8.24 7.90 2vvmB1 VAL 402 HA 0.10 0.03 0.35 -0.75 4.13 3.85 2vvmB1 VAL 402 HB 0.06 0.08 0.08 -0.04 2.12 2.30 2vvmB1 VAL 402 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.91 2vvmB1 VAL 402 HG23 0.01 0.04 -0.11 -0.04 0.95 0.86 2vvmB1 GLY 403 H 0.02 0.64 -0.14 -0.55 8.43 8.40 2vvmB1 GLY 403 HA2 -0.27 -0.02 0.22 -0.51 4.01 3.42 2vvmB1 GLY 403 HA3 -0.13 0.03 0.26 -0.51 4.01 3.66 2vvmB1 GLN 404 H 0.03 0.53 -0.32 -0.55 8.47 8.17 2vvmB1 GLN 404 HA 0.06 0.01 0.30 -0.75 4.36 3.97 2vvmB1 GLN 404 HB2 0.08 0.06 0.04 -0.04 2.15 2.28 2vvmB1 GLN 404 HB3 0.23 -0.05 0.01 -0.04 2.02 2.17 2vvmB1 GLN 404 HG2 0.06 -0.04 -0.02 -0.04 2.40 2.36 2vvmB1 GLN 404 HG3 0.03 0.19 0.02 -0.04 2.39 2.59 2vvmB1 GLN 404 HE21 0.18 0.00 -0.07 -0.04 6.97 7.05 2vvmB1 GLN 404 HE22 0.15 0.00 -0.07 -0.04 7.69 7.73 2vvmB1 LEU 405 H 0.14 0.39 -0.57 -0.55 8.37 7.79 2vvmB1 LEU 405 HA 0.23 0.02 0.50 -0.75 4.35 4.34 2vvmB1 LEU 405 HB2 0.27 0.18 -0.02 -0.04 1.64 2.03 2vvmB1 LEU 405 HB3 0.61 -0.11 -0.13 -0.04 1.64 1.97 2vvmB1 LEU 405 HG 0.16 0.14 -0.05 -0.04 1.64 1.85 2vvmB1 LEU 405 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.98 2vvmB1 LEU 405 HD23 0.23 -0.03 -0.29 -0.04 0.89 0.76 2vvmB1 ALA 406 H 0.12 0.42 -0.38 -0.55 8.40 8.01 2vvmB1 ALA 406 HA 0.20 0.13 0.42 -0.75 4.34 4.33 2vvmB1 ALA 406 HB3 0.09 -0.02 -0.10 -0.04 1.41 1.35 2vvmB1 PRO 407 HA -0.13 0.01 0.28 -0.51 4.44 4.09 2vvmB1 PRO 407 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 2vvmB1 PRO 407 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.95 2vvmB1 PRO 407 HG2 0.03 0.05 -0.04 -0.04 2.03 2.03 2vvmB1 PRO 407 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 2vvmB1 PRO 407 HD2 0.08 0.05 -0.04 -0.04 3.68 3.73 2vvmB1 PRO 407 HD3 0.11 0.28 -0.28 -0.04 3.65 3.72 2vvmB1 GLY 408 H -0.18 0.11 0.18 -0.55 8.43 7.99 2vvmB1 GLY 408 HA2 -0.10 -0.02 0.31 -0.51 4.01 3.69 2vvmB1 GLY 408 HA3 -0.05 0.08 0.29 -0.51 4.01 3.82 2vvmB1 THR 409 H -0.25 0.24 -0.10 -0.55 8.28 7.63 2vvmB1 THR 409 HA -0.00 0.21 0.91 -0.75 4.39 4.76 2vvmB1 THR 409 HB 0.06 -0.12 0.02 -0.04 4.32 4.24 2vvmB1 THR 409 HG23 0.07 0.06 -0.28 -0.04 1.22 1.03 2vvmB1 PHE 410 H -0.42 0.17 0.09 -0.55 8.34 7.62 2vvmB1 PHE 410 HA -0.03 0.10 0.59 -0.75 4.62 4.53 2vvmB1 PHE 410 HB2 -0.04 -0.12 0.04 -0.04 3.15 2.99 2vvmB1 PHE 410 HB3 -0.09 0.08 -0.19 -0.04 3.06 2.82 2vvmB1 PHE 410 HD2 -0.13 -0.03 -0.44 -0.04 7.28 6.64 2vvmB1 PHE 410 HE2 -0.18 0.00 -0.20 -0.04 7.38 6.96 2vvmB1 PHE 410 HZ -0.10 0.22 -0.34 -0.04 7.32 7.06 2vvmB1 GLY 411 H 0.16 0.11 0.14 -0.55 8.43 8.30 2vvmB1 GLY 411 HA2 0.09 0.19 0.79 -0.51 4.01 4.56 2vvmB1 GLY 411 HA3 0.11 0.08 0.31 -0.51 4.01 3.99 2vvmB1 VAL 412 H 0.20 0.18 0.08 -0.55 8.24 8.15 2vvmB1 VAL 412 HA 0.21 0.15 0.77 -0.75 4.13 4.50 2vvmB1 VAL 412 HB 0.23 -0.02 0.06 -0.04 2.12 2.35 2vvmB1 VAL 412 HG13 0.26 -0.00 -0.24 -0.04 0.97 0.95 2vvmB1 VAL 412 HG23 0.24 0.01 -0.12 -0.04 0.95 1.04 2vvmB1 LYS 413 H 0.14 0.76 0.44 -0.55 8.42 9.20 2vvmB1 LYS 413 HA 0.10 0.10 0.78 -0.75 4.32 4.54 2vvmB1 LYS 413 HB2 0.06 0.07 0.01 -0.04 1.87 1.97 2vvmB1 LYS 413 HB3 0.03 -0.03 0.04 -0.04 1.79 1.78 2vvmB1 LYS 413 HG2 0.05 -0.00 -0.08 -0.04 1.46 1.40 2vvmB1 LYS 413 HG3 0.07 -0.03 -0.13 -0.04 1.46 1.33 2vvmB1 LYS 413 HD2 0.03 0.00 -0.16 -0.04 1.69 1.52 2vvmB1 LYS 413 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 2vvmB1 LYS 413 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2vvmB1 LYS 413 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 2vvmB1 ARG 414 H 0.19 0.29 0.19 -0.55 8.46 8.58 2vvmB1 ARG 414 HA 0.16 0.37 0.87 -0.75 4.34 4.99 2vvmB1 ARG 414 HB2 0.02 0.02 -0.28 -0.04 1.90 1.61 2vvmB1 ARG 414 HB3 0.04 -0.15 -0.01 -0.04 1.80 1.64 2vvmB1 ARG 414 HG2 -0.06 0.11 -0.09 -0.04 1.67 1.58 2vvmB1 ARG 414 HG3 -0.06 0.03 0.05 -0.04 1.67 1.64 2vvmB1 ARG 414 HD2 -0.39 -0.05 -0.17 -0.04 3.22 2.57 2vvmB1 ARG 414 HD3 -0.23 0.00 -0.10 -0.04 3.22 2.85 2vvmB1 LEU 415 H 0.36 0.57 0.35 -0.55 8.37 9.10 2vvmB1 LEU 415 HA 0.20 0.43 0.94 -0.75 4.35 5.16 2vvmB1 LEU 415 HB2 0.39 -0.10 0.07 -0.04 1.64 1.96 2vvmB1 LEU 415 HB3 0.40 0.02 -0.02 -0.04 1.64 2.00 2vvmB1 LEU 415 HG 0.19 -0.06 -0.21 -0.04 1.64 1.52 2vvmB1 LEU 415 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2vvmB1 LEU 415 HD23 0.11 0.03 -0.03 -0.04 0.89 0.95 2vvmB1 VAL 416 H 0.19 0.60 0.29 -0.55 8.24 8.76 2vvmB1 VAL 416 HA -0.18 0.30 0.89 -0.75 4.13 4.39 2vvmB1 VAL 416 HB -0.20 -0.07 0.07 -0.04 2.12 1.88 2vvmB1 VAL 416 HG13 -0.20 0.02 -0.01 -0.04 0.97 0.73 2vvmB1 VAL 416 HG23 -0.76 -0.00 -0.21 -0.04 0.95 -0.06 2vvmB1 PHE 417 H -0.29 0.58 0.32 -0.55 8.34 8.39 2vvmB1 PHE 417 HA 0.16 0.16 0.62 -0.75 4.62 4.81 2vvmB1 PHE 417 HB2 0.06 0.07 0.11 -0.04 3.15 3.35 2vvmB1 PHE 417 HB3 0.05 0.09 0.15 -0.04 3.06 3.31 2vvmB1 PHE 417 HD2 0.02 -0.02 -0.42 -0.04 7.28 6.82 2vvmB1 PHE 417 HE2 -0.32 -0.03 -0.27 -0.04 7.38 6.71 2vvmB1 PHE 417 HZ -0.19 0.08 -0.32 -0.04 7.32 6.85 2vvmB1 HIS 418 H 0.32 0.43 0.30 -0.55 8.41 8.91 2vvmB1 HIS 418 HA 0.17 0.06 0.80 -0.75 4.63 4.90 2vvmB1 HIS 418 HB2 0.08 -0.01 0.02 -0.04 3.26 3.32 2vvmB1 HIS 418 HB3 -0.30 0.16 0.11 -0.04 3.20 3.13 2vvmB1 HIS 418 HD2 -3.12 0.01 -0.35 -0.04 6.97 3.46 2vvmB1 HIS 418 HE1 -0.15 0.01 0.01 -0.04 7.75 7.58 2vvmB1 ASN 419 H -0.32 0.17 0.05 -0.55 8.53 7.88 2vvmB1 ASN 419 HA -0.03 0.18 0.80 -0.75 4.76 4.96 2vvmB1 ASN 419 HB2 0.02 0.00 0.04 -0.04 2.88 2.90 2vvmB1 ASN 419 HB3 -0.03 0.05 0.15 -0.04 2.79 2.91 2vvmB1 ASN 419 HD21 0.01 0.08 0.03 -0.04 7.03 7.10 2vvmB1 ASN 419 HD22 -0.06 -0.10 -0.02 -0.04 7.74 7.52 2vvmB1 TRP 420 H 0.17 0.39 0.24 -0.55 7.97 8.22 2vvmB1 TRP 420 HA 0.26 0.03 0.46 -0.75 4.62 4.62 2vvmB1 TRP 420 HB2 0.16 0.10 0.01 -0.04 3.23 3.46 2vvmB1 TRP 420 HB3 0.20 0.26 -0.13 -0.04 3.23 3.52 2vvmB1 TRP 420 HD1 0.26 0.07 0.21 -0.04 7.22 7.72 2vvmB1 TRP 420 HE1 0.31 0.57 0.32 -0.04 10.20 11.36 2vvmB1 TRP 420 HE3 0.32 0.02 0.01 -0.04 7.59 7.90 2vvmB1 TRP 420 HZ2 0.35 -0.09 -0.45 -0.04 7.44 7.21 2vvmB1 TRP 420 HZ3 0.19 -0.04 -0.19 -0.04 7.13 7.06 2vvmB1 TRP 420 HH2 0.44 0.15 -0.11 -0.04 7.19 7.63 2vvmB1 VAL 421 H 0.22 0.11 -0.10 -0.55 8.24 7.93 2vvmB1 VAL 421 HA 0.12 0.13 0.32 -0.75 4.13 3.95 2vvmB1 VAL 421 HB 0.13 -0.11 0.03 -0.04 2.12 2.13 2vvmB1 VAL 421 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.80 2vvmB1 VAL 421 HG23 0.16 0.03 -0.02 -0.04 0.95 1.09 2vvmB1 LYS 422 H 0.06 0.01 -0.27 -0.55 8.42 7.66 2vvmB1 LYS 422 HA 0.02 0.23 0.48 -0.75 4.32 4.29 2vvmB1 LYS 422 HB2 0.01 -0.05 0.00 -0.04 1.87 1.79 2vvmB1 LYS 422 HB3 0.01 0.03 0.07 -0.04 1.79 1.87 2vvmB1 LYS 422 HG2 0.02 0.09 -0.04 -0.04 1.46 1.49 2vvmB1 LYS 422 HG3 0.04 -0.07 -0.12 -0.04 1.46 1.27 2vvmB1 LYS 422 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2vvmB1 LYS 422 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 2vvmB1 LYS 422 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2vvmB1 LYS 422 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 2vvmB1 ASP 423 H 0.08 0.11 -0.56 -0.55 8.40 7.48 2vvmB1 ASP 423 HA 0.00 0.02 0.52 -0.75 4.63 4.42 2vvmB1 ASP 423 HB2 0.08 0.22 0.16 -0.04 2.71 3.13 2vvmB1 ASP 423 HB3 0.30 0.10 0.22 -0.04 2.70 3.28 2vvmB1 GLU 424 H -0.16 0.18 0.22 -0.55 8.60 8.29 2vvmB1 GLU 424 HA -0.11 0.19 0.33 -0.75 4.29 3.94 2vvmB1 GLU 424 HB2 -0.33 0.08 0.11 -0.04 2.09 1.90 2vvmB1 GLU 424 HB3 -0.25 0.06 0.15 -0.04 1.99 1.91 2vvmB1 GLU 424 HG2 -0.75 -0.11 0.07 -0.04 2.34 1.52 2vvmB1 GLU 424 HG3 -2.25 -0.00 -0.21 -0.04 2.34 -0.17 2vvmB1 PHE 425 H -0.06 -0.03 -0.36 -0.55 8.34 7.34 2vvmB1 PHE 425 HA 0.10 0.30 0.78 -0.75 4.62 5.04 2vvmB1 PHE 425 HB2 0.10 -0.06 0.00 -0.04 3.15 3.15 2vvmB1 PHE 425 HB3 0.08 -0.05 0.14 -0.04 3.06 3.18 2vvmB1 PHE 425 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 2vvmB1 PHE 425 HE2 0.02 0.07 -0.07 -0.04 7.38 7.36 2vvmB1 PHE 425 HZ 0.02 0.08 -0.04 -0.04 7.32 7.34 2vvmB1 ALA 426 H 0.21 0.34 -0.31 -0.55 8.40 8.09 2vvmB1 ALA 426 HA 0.27 0.05 0.72 -0.75 4.34 4.62 2vvmB1 ALA 426 HB3 0.51 0.03 0.05 -0.04 1.41 1.96 2vvmB1 LYS 427 H 0.18 0.48 0.22 -0.55 8.42 8.76 2vvmB1 LYS 427 HA 0.08 0.19 0.36 -0.75 4.32 4.19 2vvmB1 LYS 427 HB2 0.09 0.01 -0.32 -0.04 1.87 1.60 2vvmB1 LYS 427 HB3 0.03 0.00 0.21 -0.04 1.79 1.99 2vvmB1 LYS 427 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 2vvmB1 LYS 427 HG3 0.05 -0.07 -0.12 -0.04 1.46 1.28 2vvmB1 LYS 427 HD2 0.06 0.20 0.03 -0.04 1.69 1.94 2vvmB1 LYS 427 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 2vvmB1 LYS 427 HE2 -0.01 0.17 0.11 -0.04 2.99 3.23 2vvmB1 LYS 427 HE3 0.03 -0.03 0.06 -0.04 2.99 3.02 2vvmB1 GLY 428 H 0.22 0.37 -0.11 -0.55 8.43 8.37 2vvmB1 GLY 428 HA2 0.07 -0.07 0.30 -0.51 4.01 3.80 2vvmB1 GLY 428 HA3 -0.00 0.22 0.64 -0.51 4.01 4.36 2vvmB1 ALA 429 H 0.02 0.65 0.16 -0.55 8.40 8.68 2vvmB1 ALA 429 HA -0.09 0.05 0.61 -0.75 4.34 4.17 2vvmB1 ALA 429 HB3 -0.42 -0.01 0.11 -0.04 1.41 1.05 2vvmB1 TRP 430 H 0.23 0.07 0.15 -0.55 7.97 7.87 2vvmB1 TRP 430 HA -0.04 -0.08 0.44 -0.75 4.62 4.19 2vvmB1 TRP 430 HB2 -0.01 0.17 0.20 -0.04 3.23 3.55 2vvmB1 TRP 430 HB3 -0.05 -0.08 0.20 -0.04 3.23 3.25 2vvmB1 TRP 430 HD1 0.36 0.29 -0.41 -0.04 7.22 7.42 2vvmB1 TRP 430 HE1 0.21 0.34 0.05 -0.04 10.20 10.76 2vvmB1 TRP 430 HE3 -0.00 -0.08 0.11 -0.04 7.59 7.57 2vvmB1 TRP 430 HZ2 -0.02 0.16 -0.21 -0.04 7.44 7.34 2vvmB1 TRP 430 HZ3 0.17 0.00 0.02 -0.04 7.13 7.27 2vvmB1 TRP 430 HH2 0.10 0.07 0.03 -0.04 7.19 7.35 2vvmB1 PHE 431 H 0.24 -0.06 0.18 -0.55 8.34 8.14 2vvmB1 PHE 431 HA -0.94 0.06 0.48 -0.75 4.62 3.47 2vvmB1 PHE 431 HB2 -0.08 -0.12 0.18 -0.04 3.15 3.09 2vvmB1 PHE 431 HB3 0.07 -0.07 0.13 -0.04 3.06 3.15 2vvmB1 PHE 431 HD2 0.09 -0.04 -0.08 -0.04 7.28 7.21 2vvmB1 PHE 431 HE2 0.08 -0.02 -0.06 -0.04 7.38 7.33 2vvmB1 PHE 431 HZ 0.06 -0.08 -0.07 -0.04 7.32 7.19 2vvmB1 PHE 432 H -0.48 0.13 0.31 -0.55 8.34 7.75 2vvmB1 PHE 432 HA -0.23 0.10 0.38 -0.75 4.62 4.11 2vvmB1 PHE 432 HB2 0.09 0.18 0.06 -0.04 3.15 3.43 2vvmB1 PHE 432 HB3 -0.14 0.00 0.17 -0.04 3.06 3.05 2vvmB1 PHE 432 HD2 -0.06 0.14 -0.01 -0.04 7.28 7.31 2vvmB1 PHE 432 HE2 -0.84 0.01 -0.06 -0.04 7.38 6.45 2vvmB1 PHE 432 HZ 0.03 -0.07 -0.12 -0.04 7.32 7.11 2vvmB1 SER 433 H -0.75 0.11 0.15 -0.55 8.46 7.43 2vvmB1 SER 433 HA -0.32 0.12 0.39 -0.75 4.49 3.93 2vvmB1 SER 433 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2vvmB1 SER 433 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2vvmB1 ARG 434 H -0.01 0.12 0.22 -0.55 8.46 8.23 2vvmB1 ARG 434 HA -0.01 0.51 0.81 -0.75 4.34 4.89 2vvmB1 ARG 434 HB2 0.02 -0.11 0.09 -0.04 1.90 1.86 2vvmB1 ARG 434 HB3 0.00 0.08 0.13 -0.04 1.80 1.98 2vvmB1 ARG 434 HG2 -0.01 0.06 0.12 -0.04 1.67 1.80 2vvmB1 ARG 434 HG3 -0.00 -0.07 0.12 -0.04 1.67 1.67 2vvmB1 ARG 434 HD2 0.02 -0.08 0.01 -0.04 3.22 3.12 2vvmB1 ARG 434 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 2vvmB1 PRO 435 HA 0.03 0.15 0.49 -0.51 4.44 4.61 2vvmB1 PRO 435 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 2vvmB1 PRO 435 HB3 0.04 0.08 -0.46 -0.04 2.02 1.64 2vvmB1 PRO 435 HG2 0.02 0.08 -0.02 -0.04 2.03 2.07 2vvmB1 PRO 435 HG3 0.03 0.02 -0.32 -0.04 2.03 1.73 2vvmB1 PRO 435 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 2vvmB1 PRO 435 HD3 -0.01 0.19 -0.31 -0.04 3.65 3.47 2vvmB1 GLY 436 H 0.03 0.55 0.10 -0.55 8.43 8.56 2vvmB1 GLY 436 HA2 0.04 -0.06 0.21 -0.51 4.01 3.69 2vvmB1 GLY 436 HA3 0.03 0.19 0.37 -0.51 4.01 4.09 2vvmB1 MET 437 H 0.04 0.57 -0.58 -0.55 8.47 7.96 2vvmB1 MET 437 HA 0.07 0.10 0.28 -0.75 4.52 4.21 2vvmB1 MET 437 HB2 0.06 0.11 0.04 -0.04 2.15 2.32 2vvmB1 MET 437 HB3 0.07 0.02 0.17 -0.04 2.03 2.25 2vvmB1 MET 437 HG2 0.23 -0.04 -0.33 -0.04 2.63 2.45 2vvmB1 MET 437 HG3 0.13 0.03 -0.04 -0.04 2.56 2.63 2vvmB1 MET 437 HE3 0.08 0.09 -0.06 -0.04 2.10 2.17 2vvmB1 VAL 438 H 0.09 0.14 -0.06 -0.55 8.24 7.86 2vvmB1 VAL 438 HA 0.12 0.11 0.46 -0.75 4.13 4.06 2vvmB1 VAL 438 HB 0.07 -0.06 0.08 -0.04 2.12 2.17 2vvmB1 VAL 438 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.86 2vvmB1 VAL 438 HG23 0.20 0.02 0.03 -0.04 0.95 1.16 2vvmB1 SER 439 H 0.10 0.05 -0.20 -0.55 8.46 7.86 2vvmB1 SER 439 HA 0.22 0.06 0.36 -0.75 4.49 4.38 2vvmB1 SER 439 HB2 0.41 0.05 0.01 -0.04 3.95 4.38 2vvmB1 SER 439 HB3 0.24 -0.04 0.06 -0.04 3.93 4.15 2vvmB1 GLU 440 H 0.10 0.45 -0.26 -0.55 8.60 8.34 2vvmB1 GLU 440 HA 0.08 0.05 0.47 -0.75 4.29 4.13 2vvmB1 GLU 440 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 2vvmB1 GLU 440 HB3 0.05 0.07 0.09 -0.04 1.99 2.16 2vvmB1 GLU 440 HG2 0.02 -0.05 -0.12 -0.04 2.34 2.15 2vvmB1 GLU 440 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2vvmB1 CYS 441 H 0.07 0.43 -0.07 -0.55 8.50 8.39 2vvmB1 CYS 441 HA 0.00 0.11 0.74 -0.75 4.58 4.68 2vvmB1 CYS 441 HB2 0.06 0.12 0.04 -0.04 2.97 3.14 2vvmB1 CYS 441 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.88 2vvmB1 LEU 442 H 0.06 0.57 0.08 -0.55 8.37 8.54 2vvmB1 LEU 442 HA 0.01 0.03 0.27 -0.75 4.35 3.91 2vvmB1 LEU 442 HB2 0.03 0.02 0.19 -0.04 1.64 1.84 2vvmB1 LEU 442 HB3 0.04 -0.02 0.10 -0.04 1.64 1.72 2vvmB1 LEU 442 HG 0.04 0.01 -0.15 -0.04 1.64 1.50 2vvmB1 LEU 442 HD13 0.04 0.02 0.01 -0.04 0.93 0.95 2vvmB1 LEU 442 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2vvmB1 GLN 443 H 0.06 0.17 -0.16 -0.55 8.47 7.99 2vvmB1 GLN 443 HA 0.02 0.09 0.41 -0.75 4.36 4.13 2vvmB1 GLN 443 HB2 0.08 0.02 0.08 -0.04 2.15 2.29 2vvmB1 GLN 443 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 2vvmB1 GLN 443 HG2 0.01 -0.00 -0.17 -0.04 2.40 2.19 2vvmB1 GLN 443 HG3 0.03 0.01 0.02 -0.04 2.39 2.42 2vvmB1 GLN 443 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2vvmB1 GLN 443 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 2vvmB1 GLY 444 H -0.04 0.12 -0.21 -0.55 8.43 7.76 2vvmB1 GLY 444 HA2 -0.10 0.02 0.42 -0.51 4.01 3.84 2vvmB1 GLY 444 HA3 -0.11 -0.08 0.26 -0.51 4.01 3.58 2vvmB1 LEU 445 H -0.18 0.55 -0.20 -0.55 8.37 7.99 2vvmB1 LEU 445 HA -0.67 0.00 0.43 -0.75 4.35 3.35 2vvmB1 LEU 445 HB2 -0.21 0.12 0.07 -0.04 1.64 1.58 2vvmB1 LEU 445 HB3 -0.84 -0.08 -0.00 -0.04 1.64 0.68 2vvmB1 LEU 445 HG -0.18 0.07 -0.09 -0.04 1.64 1.40 2vvmB1 LEU 445 HD13 0.05 -0.04 -0.16 -0.04 0.93 0.74 2vvmB1 LEU 445 HD23 -0.37 -0.02 -0.04 -0.04 0.89 0.41 2vvmB1 ARG 446 H -0.19 0.31 -0.38 -0.55 8.46 7.65 2vvmB1 ARG 446 HA -0.14 0.16 0.73 -0.75 4.34 4.34 2vvmB1 ARG 446 HB2 -0.00 0.04 0.11 -0.04 1.90 2.00 2vvmB1 ARG 446 HB3 0.07 -0.10 0.11 -0.04 1.80 1.84 2vvmB1 ARG 446 HG2 0.29 0.00 -0.00 -0.04 1.67 1.92 2vvmB1 ARG 446 HG3 0.04 0.08 -0.01 -0.04 1.67 1.74 2vvmB1 ARG 446 HD2 0.11 0.08 -0.05 -0.04 3.22 3.32 2vvmB1 ARG 446 HD3 0.06 -0.08 -0.10 -0.04 3.22 3.06 2vvmB1 GLU 447 H -0.14 0.18 -0.17 -0.55 8.60 7.92 2vvmB1 GLU 447 HA -0.00 -0.03 0.38 -0.75 4.29 3.88 2vvmB1 GLU 447 HB2 -0.01 -0.10 0.13 -0.04 2.09 2.08 2vvmB1 GLU 447 HB3 -0.05 0.02 0.14 -0.04 1.99 2.06 2vvmB1 GLU 447 HG2 -0.12 0.11 0.06 -0.04 2.34 2.35 2vvmB1 GLU 447 HG3 -0.01 0.26 -0.11 -0.04 2.34 2.44 2vvmB1 LYS 448 H 0.03 0.01 0.19 -0.55 8.42 8.09 2vvmB1 LYS 448 HA 0.08 0.11 0.49 -0.75 4.32 4.25 2vvmB1 LYS 448 HB2 0.03 -0.06 0.12 -0.04 1.87 1.92 2vvmB1 LYS 448 HB3 0.04 -0.00 0.09 -0.04 1.79 1.88 2vvmB1 LYS 448 HG2 0.04 0.07 0.07 -0.04 1.46 1.60 2vvmB1 LYS 448 HG3 0.03 -0.03 0.13 -0.04 1.46 1.55 2vvmB1 LYS 448 HD2 0.02 -0.05 0.05 -0.04 1.69 1.68 2vvmB1 LYS 448 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 2vvmB1 LYS 448 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 2vvmB1 LYS 448 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 2vvmB1 HIS 449 H 0.13 0.31 0.07 -0.55 8.41 8.37 2vvmB1 HIS 449 HA 0.04 0.07 0.51 -0.75 4.63 4.50 2vvmB1 HIS 449 HB2 0.16 0.11 -0.11 -0.04 3.26 3.39 2vvmB1 HIS 449 HB3 0.19 0.05 0.16 -0.04 3.20 3.56 2vvmB1 HIS 449 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.92 2vvmB1 HIS 449 HE1 0.18 0.03 -0.17 -0.04 7.75 7.75 2vvmB1 GLY 450 H -0.03 0.12 0.01 -0.55 8.43 7.97 2vvmB1 GLY 450 HA2 -0.04 0.04 0.36 -0.51 4.01 3.85 2vvmB1 GLY 450 HA3 -0.10 0.04 0.48 -0.51 4.01 3.91 2vvmB1 GLY 451 H -0.02 0.14 0.25 -0.55 8.43 8.26 2vvmB1 GLY 451 HA2 0.00 0.16 0.63 -0.51 4.01 4.30 2vvmB1 GLY 451 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 2vvmB1 VAL 452 H 0.03 0.48 -0.35 -0.55 8.24 7.86 2vvmB1 VAL 452 HA -0.06 0.24 1.06 -0.75 4.13 4.61 2vvmB1 VAL 452 HB 0.11 0.08 0.10 -0.04 2.12 2.37 2vvmB1 VAL 452 HG13 -0.67 -0.03 -0.24 -0.04 0.97 -0.01 2vvmB1 VAL 452 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.85 2vvmB1 VAL 453 H -0.09 0.85 0.35 -0.55 8.24 8.80 2vvmB1 VAL 453 HA 0.04 0.15 0.85 -0.75 4.13 4.41 2vvmB1 VAL 453 HB -0.01 -0.08 0.19 -0.04 2.12 2.18 2vvmB1 VAL 453 HG13 0.07 0.00 -0.12 -0.04 0.97 0.88 2vvmB1 VAL 453 HG23 -0.00 0.03 -0.14 -0.04 0.95 0.79 2vvmB1 PHE 454 H 0.23 0.30 0.02 -0.55 8.34 8.33 2vvmB1 PHE 454 HA 0.21 0.17 0.81 -0.75 4.62 5.05 2vvmB1 PHE 454 HB2 -0.15 0.14 0.12 -0.04 3.15 3.22 2vvmB1 PHE 454 HB3 -0.02 -0.02 -0.02 -0.04 3.06 2.95 2vvmB1 PHE 454 HD2 -0.02 0.08 -0.06 -0.04 7.28 7.24 2vvmB1 PHE 454 HE2 -0.38 0.00 -0.07 -0.04 7.38 6.88 2vvmB1 PHE 454 HZ -1.55 0.00 -0.08 -0.04 7.32 5.65 2vvmB1 ALA 455 H 0.43 0.71 0.22 -0.55 8.40 9.22 2vvmB1 ALA 455 HA 0.42 0.12 0.78 -0.75 4.34 4.91 2vvmB1 ALA 455 HB3 0.10 -0.02 -0.25 -0.04 1.41 1.20 2vvmB1 ASN 456 H -0.79 0.36 0.09 -0.55 8.53 7.64 2vvmB1 ASN 456 HA -0.34 0.02 0.47 -0.75 4.76 4.15 2vvmB1 ASN 456 HB2 -0.61 0.37 -0.25 -0.04 2.88 2.35 2vvmB1 ASN 456 HB3 -2.06 -0.05 -0.08 -0.04 2.79 0.56 2vvmB1 ASN 456 HD21 -0.06 -0.11 0.07 -0.04 7.03 6.88 2vvmB1 ASN 456 HD22 -0.11 0.63 0.06 -0.04 7.74 8.28 2vvmB1 SER 457 H -0.23 0.15 0.11 -0.55 8.46 7.94 2vvmB1 SER 457 HA -0.15 0.12 0.11 -0.75 4.49 3.81 2vvmB1 SER 457 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 2vvmB1 SER 457 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 2vvmB1 ASP 458 H -0.45 0.07 -0.38 -0.55 8.40 7.09 2vvmB1 ASP 458 HA -0.24 0.01 0.34 -0.75 4.63 3.98 2vvmB1 ASP 458 HB2 -0.52 0.08 -0.01 -0.04 2.71 2.21 2vvmB1 ASP 458 HB3 -0.11 0.09 0.03 -0.04 2.70 2.67 2vvmB1 TRP 459 H -0.80 0.35 -0.40 -0.55 7.97 6.58 2vvmB1 TRP 459 HA -0.30 0.21 0.81 -0.75 4.62 4.59 2vvmB1 TRP 459 HB2 -0.11 0.06 0.09 -0.04 3.23 3.24 2vvmB1 TRP 459 HB3 -0.20 -0.02 -0.11 -0.04 3.23 2.86 2vvmB1 TRP 459 HD1 -0.02 -0.03 -0.11 -0.04 7.22 7.03 2vvmB1 TRP 459 HE1 0.06 0.31 -0.28 -0.04 10.20 10.25 2vvmB1 TRP 459 HE3 -0.12 -0.04 -0.22 -0.04 7.59 7.17 2vvmB1 TRP 459 HZ2 0.19 -0.02 -0.37 -0.04 7.44 7.19 2vvmB1 TRP 459 HZ3 0.03 -0.10 -0.07 -0.04 7.13 6.95 2vvmB1 TRP 459 HH2 0.12 0.19 -0.18 -0.04 7.19 7.28 2vvmB1 ALA 460 H -0.15 0.22 -0.10 -0.55 8.40 7.82 2vvmB1 ALA 460 HA 0.02 0.15 0.57 -0.75 4.34 4.32 2vvmB1 ALA 460 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.34 2vvmB1 LEU 461 H 0.05 0.01 0.10 -0.55 8.37 7.99 2vvmB1 LEU 461 HA 0.02 0.25 0.69 -0.75 4.35 4.55 2vvmB1 LEU 461 HB2 0.12 -0.11 0.15 -0.04 1.64 1.75 2vvmB1 LEU 461 HB3 0.17 0.01 -0.02 -0.04 1.64 1.75 2vvmB1 LEU 461 HG 0.08 0.22 0.10 -0.04 1.64 2.00 2vvmB1 LEU 461 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 2vvmB1 LEU 461 HD23 0.09 -0.01 0.02 -0.04 0.89 0.94 2vvmB1 GLY 462 H 0.07 -0.09 -0.05 -0.55 8.43 7.82 2vvmB1 GLY 462 HA2 -0.64 0.26 0.50 -0.51 4.01 3.62 2vvmB1 GLY 462 HA3 -0.07 -0.07 0.33 -0.51 4.01 3.68 2vvmB1 TRP 463 H 0.21 0.03 0.00 -0.55 7.97 7.67 2vvmB1 TRP 463 HA -0.24 0.32 0.52 -0.75 4.62 4.47 2vvmB1 TRP 463 HB2 -0.07 -0.21 0.09 -0.04 3.23 3.00 2vvmB1 TRP 463 HB3 -0.44 -0.01 0.14 -0.04 3.23 2.88 2vvmB1 TRP 463 HD1 0.02 -0.14 0.06 -0.04 7.22 7.12 2vvmB1 TRP 463 HE1 -0.11 0.25 0.21 -0.04 10.20 10.50 2vvmB1 TRP 463 HE3 -2.12 0.00 -0.04 -0.04 7.59 5.39 2vvmB1 TRP 463 HZ2 -0.26 0.23 -0.16 -0.04 7.44 7.21 2vvmB1 TRP 463 HZ3 -0.81 0.05 -0.09 -0.04 7.13 6.23 2vvmB1 TRP 463 HH2 -0.41 0.03 -0.27 -0.04 7.19 6.50 2vvmB1 ARG 464 H 0.14 0.68 -0.59 -0.55 8.46 8.14 2vvmB1 ARG 464 HA 0.10 -0.07 0.44 -0.75 4.34 4.06 2vvmB1 ARG 464 HB2 0.01 0.20 -0.24 -0.04 1.90 1.83 2vvmB1 ARG 464 HB3 0.10 0.05 -0.01 -0.04 1.80 1.89 2vvmB1 ARG 464 HG2 0.24 -0.05 -0.26 -0.04 1.67 1.56 2vvmB1 ARG 464 HG3 -0.11 0.02 -0.12 -0.04 1.67 1.42 2vvmB1 ARG 464 HD2 -0.39 0.09 0.02 -0.04 3.22 2.90 2vvmB1 ARG 464 HD3 -0.11 0.17 -0.06 -0.04 3.22 3.18 2vvmB1 SER 465 H 0.11 0.26 0.14 -0.55 8.46 8.43 2vvmB1 SER 465 HA 0.19 -0.17 0.23 -0.75 4.49 3.99 2vvmB1 SER 465 HB2 0.56 -0.06 0.18 -0.04 3.95 4.58 2vvmB1 SER 465 HB3 0.57 0.09 -0.20 -0.04 3.93 4.34 2vvmB1 PHE 466 H 0.31 0.31 -0.05 -0.55 8.34 8.35 2vvmB1 PHE 466 HA -0.08 0.29 0.81 -0.75 4.62 4.88 2vvmB1 PHE 466 HB2 0.04 0.01 0.13 -0.04 3.15 3.28 2vvmB1 PHE 466 HB3 -0.15 -0.15 0.18 -0.04 3.06 2.90 2vvmB1 PHE 466 HD2 -0.21 0.04 -0.25 -0.04 7.28 6.83 2vvmB1 PHE 466 HE2 -1.05 0.09 -0.05 -0.04 7.38 6.32 2vvmB1 PHE 466 HZ -1.69 0.02 -0.05 -0.04 7.32 5.57 2vvmB1 ILE 467 H 0.10 0.33 0.18 -0.55 8.25 8.31 2vvmB1 ILE 467 HA 0.11 0.03 0.56 -0.75 4.18 4.13 2vvmB1 ILE 467 HB 0.02 0.08 0.12 -0.04 1.89 2.07 2vvmB1 ILE 467 HG12 0.22 -0.03 0.05 -0.04 1.49 1.69 2vvmB1 ILE 467 HG13 0.10 -0.01 0.09 -0.04 1.21 1.34 2vvmB1 ILE 467 HG23 -0.21 0.00 -0.12 -0.04 0.93 0.56 2vvmB1 ILE 467 HD13 0.12 0.06 -0.17 -0.04 0.88 0.84 2vvmB1 ASP 468 H 0.07 0.21 -0.10 -0.55 8.40 8.03 2vvmB1 ASP 468 HA 0.11 0.02 0.39 -0.75 4.63 4.40 2vvmB1 ASP 468 HB2 -0.18 0.10 0.13 -0.04 2.71 2.72 2vvmB1 ASP 468 HB3 -0.01 0.12 0.11 -0.04 2.70 2.88 2vvmB1 GLY 469 H 0.21 0.26 -0.17 -0.55 8.43 8.18 2vvmB1 GLY 469 HA2 0.05 -0.05 0.38 -0.51 4.01 3.88 2vvmB1 GLY 469 HA3 0.10 0.18 0.26 -0.51 4.01 4.04 2vvmB1 ALA 470 H 0.06 0.45 -0.23 -0.55 8.40 8.13 2vvmB1 ALA 470 HA -0.06 -0.06 0.44 -0.75 4.34 3.91 2vvmB1 ALA 470 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 2vvmB1 ILE 471 H 0.05 0.41 -0.23 -0.55 8.25 7.93 2vvmB1 ILE 471 HA 0.05 0.11 0.35 -0.75 4.18 3.94 2vvmB1 ILE 471 HB 0.17 -0.05 -0.00 -0.04 1.89 1.96 2vvmB1 ILE 471 HG12 0.03 0.08 -0.08 -0.04 1.49 1.49 2vvmB1 ILE 471 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.13 2vvmB1 ILE 471 HG23 0.23 0.04 -0.15 -0.04 0.93 1.01 2vvmB1 ILE 471 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.87 2vvmB1 GLU 472 H -0.11 0.54 -0.03 -0.55 8.60 8.45 2vvmB1 GLU 472 HA -0.47 0.07 0.45 -0.75 4.29 3.59 2vvmB1 GLU 472 HB2 -0.89 -0.07 0.12 -0.04 2.09 1.21 2vvmB1 GLU 472 HB3 -0.19 0.08 0.16 -0.04 1.99 1.99 2vvmB1 GLU 472 HG2 -0.12 0.10 -0.19 -0.04 2.34 2.09 2vvmB1 GLU 472 HG3 -0.33 0.04 0.04 -0.04 2.34 2.05 2vvmB1 GLU 473 H -0.07 0.37 -0.43 -0.55 8.60 7.93 2vvmB1 GLU 473 HA -0.00 0.11 0.36 -0.75 4.29 4.00 2vvmB1 GLU 473 HB2 -0.11 0.02 -0.04 -0.04 2.09 1.93 2vvmB1 GLU 473 HB3 -0.07 -0.05 -0.15 -0.04 1.99 1.68 2vvmB1 GLU 473 HG2 -0.07 -0.12 -0.05 -0.04 2.34 2.06 2vvmB1 GLU 473 HG3 -0.25 0.17 -0.22 -0.04 2.34 1.99 2vvmB1 GLY 474 H -0.01 0.50 -0.03 -0.55 8.43 8.34 2vvmB1 GLY 474 HA2 0.01 0.05 0.43 -0.51 4.01 3.99 2vvmB1 GLY 474 HA3 0.02 0.11 0.37 -0.51 4.01 4.00 2vvmB1 THR 475 H 0.04 0.50 -0.27 -0.55 8.28 8.00 2vvmB1 THR 475 HA 0.07 0.06 0.37 -0.75 4.39 4.13 2vvmB1 THR 475 HB 0.07 0.11 0.12 -0.04 4.32 4.58 2vvmB1 THR 475 HG23 0.10 -0.01 -0.08 -0.04 1.22 1.18 2vvmB1 ARG 476 H 0.03 0.37 -0.20 -0.55 8.46 8.11 2vvmB1 ARG 476 HA 0.05 0.03 0.43 -0.75 4.34 4.09 2vvmB1 ARG 476 HB2 0.04 -0.00 0.12 -0.04 1.90 2.02 2vvmB1 ARG 476 HB3 0.06 0.10 0.15 -0.04 1.80 2.07 2vvmB1 ARG 476 HG2 0.06 0.01 -0.19 -0.04 1.67 1.52 2vvmB1 ARG 476 HG3 0.06 -0.03 0.03 -0.04 1.67 1.68 2vvmB1 ARG 476 HD2 0.08 0.03 -0.01 -0.04 3.22 3.27 2vvmB1 ARG 476 HD3 0.07 -0.08 -0.00 -0.04 3.22 3.17 2vvmB1 ALA 477 H 0.04 0.57 -0.14 -0.55 8.40 8.32 2vvmB1 ALA 477 HA 0.04 0.03 0.29 -0.75 4.34 3.95 2vvmB1 ALA 477 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2vvmB1 ALA 478 H 0.02 0.50 -0.21 -0.55 8.40 8.17 2vvmB1 ALA 478 HA -0.05 0.02 0.35 -0.75 4.34 3.91 2vvmB1 ALA 478 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 2vvmB1 ARG 479 H 0.02 0.42 -0.28 -0.55 8.46 8.07 2vvmB1 ARG 479 HA 0.03 0.02 0.44 -0.75 4.34 4.07 2vvmB1 ARG 479 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 2vvmB1 ARG 479 HB3 0.04 0.14 0.19 -0.04 1.80 2.13 2vvmB1 ARG 479 HG2 0.04 -0.05 -0.02 -0.04 1.67 1.59 2vvmB1 ARG 479 HG3 0.03 -0.01 -0.12 -0.04 1.67 1.53 2vvmB1 ARG 479 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 2vvmB1 ARG 479 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 2vvmB1 VAL 480 H 0.01 0.59 -0.10 -0.55 8.24 8.20 2vvmB1 VAL 480 HA 0.01 -0.01 0.39 -0.75 4.13 3.78 2vvmB1 VAL 480 HB 0.01 0.13 0.14 -0.04 2.12 2.36 2vvmB1 VAL 480 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2vvmB1 VAL 480 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 2vvmB1 VAL 481 H -0.05 0.55 -0.11 -0.55 8.24 8.08 2vvmB1 VAL 481 HA -0.08 0.02 0.34 -0.75 4.13 3.66 2vvmB1 VAL 481 HB -0.19 0.06 0.07 -0.04 2.12 2.03 2vvmB1 VAL 481 HG13 -0.37 0.00 -0.21 -0.04 0.97 0.35 2vvmB1 VAL 481 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 2vvmB1 LEU 482 H -0.11 0.60 -0.14 -0.55 8.37 8.17 2vvmB1 LEU 482 HA -0.08 0.07 0.31 -0.75 4.35 3.89 2vvmB1 LEU 482 HB2 0.03 0.04 0.08 -0.04 1.64 1.76 2vvmB1 LEU 482 HB3 0.04 0.03 0.11 -0.04 1.64 1.78 2vvmB1 LEU 482 HG 0.32 0.06 -0.00 -0.04 1.64 1.99 2vvmB1 LEU 482 HD13 0.21 -0.01 -0.03 -0.04 0.93 1.05 2vvmB1 LEU 482 HD23 0.12 -0.03 -0.15 -0.04 0.89 0.79 2vvmB1 GLU 483 H 0.01 0.52 -0.21 -0.55 8.60 8.37 2vvmB1 GLU 483 HA 0.05 -0.01 0.46 -0.75 4.29 4.03 2vvmB1 GLU 483 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 2vvmB1 GLU 483 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.90 2vvmB1 GLU 483 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2vvmB1 GLU 483 HG3 0.03 0.05 0.06 -0.04 2.34 2.44 2vvmB1 GLU 484 H -0.00 0.55 -0.10 -0.55 8.60 8.51 2vvmB1 GLU 484 HA 0.02 -0.01 0.48 -0.75 4.29 4.03 2vvmB1 GLU 484 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2vvmB1 GLU 484 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 2vvmB1 GLU 484 HG2 0.01 -0.06 0.03 -0.04 2.34 2.28 2vvmB1 GLU 484 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2vvmB1 LEU 485 H 0.01 0.60 -0.11 -0.55 8.37 8.34 2vvmB1 LEU 485 HA 0.07 0.07 0.70 -0.75 4.35 4.45 2vvmB1 LEU 485 HB2 0.09 0.08 -0.00 -0.04 1.64 1.77 2vvmB1 LEU 485 HB3 0.24 -0.05 0.10 -0.04 1.64 1.89 2vvmB1 LEU 485 HG -0.05 0.03 -0.03 -0.04 1.64 1.55 2vvmB1 LEU 485 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2vvmB1 LEU 485 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 2vvmB1 GLY 486 H 0.10 0.25 -0.39 -0.55 8.43 7.85 2vvmB1 GLY 486 HA2 0.08 0.05 0.17 -0.51 4.01 3.80 2vvmB1 GLY 486 HA3 0.07 0.01 0.04 -0.51 4.01 3.63