============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 21 0.900 11.941 -8.838 -33.303 -99.200 -91.000 HIS 22 0.900 16.975 -3.112 -30.517 -99.200 -91.000 PHE 23 1.000 10.762 -1.882 -33.410 -99.200 -91.000 PHE 34 1.000 3.662 26.849 -45.245 -99.200 -91.000 PHE 52 1.000 6.582 -5.048 -34.361 -99.200 -91.000 PHE 54 1.000 6.530 -0.783 -41.028 -99.200 -91.000 PHE 61 1.000 7.938 4.338 -38.861 -99.200 -91.000 PHE 65 1.000 5.969 17.399 -42.990 -99.200 -91.000 TYR 68 0.840 -2.932 23.389 -37.265 -99.200 -91.000 HIS 71 0.900 -10.751 28.876 -38.746 -99.200 -91.000 TYR 75 0.840 2.519 24.207 -29.136 -99.200 -91.000 PHE 76 1.000 1.421 20.439 -33.539 -99.200 -91.000 PHE 80 1.000 9.804 22.394 -36.351 -99.200 -91.000 TYR 84 0.840 6.511 19.090 -32.757 -99.200 -91.000 TRP 86 1.040 5.394 13.292 -31.689 -99.200 -91.000 TRP6 86 1.020 5.308 10.942 -31.393 -99.200 -91.000 PHE 92 1.000 -2.696 -0.922 -30.584 -99.200 -91.000 PHE 111 1.000 10.213 19.939 -40.434 -99.200 -91.000 TYR 112 0.840 18.318 16.480 -39.748 -99.200 -91.000 PHE 117 1.000 5.458 1.763 -31.411 -99.200 -91.000 HIS 118 0.900 10.872 1.042 -25.660 -99.200 -91.000 PHE 122 1.000 0.640 -4.920 -29.207 -99.200 -91.000 TRP 136 1.040 -2.976 2.941 -38.070 -99.200 -91.000 TRP6 136 1.020 -3.798 2.458 -35.904 -99.200 -91.000 TYR 144 0.840 -7.785 17.466 -24.359 -99.200 -91.000 HIS 165 0.900 -13.216 -1.403 -39.087 -99.200 -91.000 TYR 166 0.840 -6.159 -4.532 -32.314 -99.200 -91.000 TYR 174 0.840 0.810 16.637 -30.490 -99.200 -91.000 TYR 186 0.840 -11.884 20.453 -28.293 -99.200 -91.000 HIS 187 0.900 -6.413 22.608 -33.098 -99.200 -91.000 HIS 191 0.900 -3.917 13.068 -37.880 -99.200 -91.000 HIS 198 0.900 3.451 -4.610 -48.114 -99.200 -91.000 TYR 202 0.840 3.942 -5.082 -44.409 -99.200 -91.000 TYR 208 0.840 -0.250 10.820 -48.953 -99.200 -91.000 HIS 210 0.900 -4.777 15.461 -47.209 -99.200 -91.000 HIS 214 0.900 -12.241 19.519 -38.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vvhA1 MET 1 HA 0.02 -0.05 0.18 -0.75 4.52 3.92 2vvhA1 MET 1 HB2 0.01 -0.02 0.04 -0.04 2.15 2.15 2vvhA1 MET 1 HB3 0.02 -0.06 0.08 -0.04 2.03 2.02 2vvhA1 MET 1 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 2vvhA1 MET 1 HG3 0.02 -0.01 -0.24 -0.04 2.56 2.29 2vvhA1 MET 1 HE3 0.01 -0.01 -0.07 -0.04 2.10 2.00 2vvhA1 SER 2 H 0.03 0.07 0.07 -0.55 8.46 8.09 2vvhA1 SER 2 HA 0.05 -0.00 0.48 -0.75 4.49 4.26 2vvhA1 SER 2 HB2 0.09 0.12 0.07 -0.04 3.95 4.19 2vvhA1 SER 2 HB3 0.11 -0.09 0.10 -0.04 3.93 4.01 2vvhA1 ALA 3 H 0.06 0.13 0.15 -0.55 8.40 8.20 2vvhA1 ALA 3 HA 0.03 0.12 0.50 -0.75 4.34 4.24 2vvhA1 ALA 3 HB3 0.11 0.01 -0.07 -0.04 1.41 1.42 2vvhA1 ILE 4 H 0.07 0.02 -0.17 -0.55 8.25 7.62 2vvhA1 ILE 4 HA -0.09 0.12 0.67 -0.75 4.18 4.13 2vvhA1 ILE 4 HB 0.07 -0.04 0.06 -0.04 1.89 1.95 2vvhA1 ILE 4 HG12 0.06 -0.03 -0.00 -0.04 1.49 1.48 2vvhA1 ILE 4 HG13 -0.03 -0.04 0.04 -0.04 1.21 1.13 2vvhA1 ILE 4 HG23 -0.45 0.01 -0.14 -0.04 0.93 0.30 2vvhA1 ILE 4 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.68 2vvhA1 LYS 5 H -0.06 0.18 0.09 -0.55 8.42 8.07 2vvhA1 LYS 5 HA 0.14 0.21 0.79 -0.75 4.32 4.70 2vvhA1 LYS 5 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 2vvhA1 LYS 5 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 2vvhA1 LYS 5 HG2 0.00 -0.05 -0.05 -0.04 1.46 1.33 2vvhA1 LYS 5 HG3 0.02 0.11 -0.25 -0.04 1.46 1.30 2vvhA1 LYS 5 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 2vvhA1 LYS 5 HD3 -0.07 -0.09 -0.05 -0.04 1.68 1.43 2vvhA1 LYS 5 HE2 -0.02 -0.14 -0.10 -0.04 2.99 2.68 2vvhA1 LYS 5 HE3 -0.01 0.20 -0.17 -0.04 2.99 2.97 2vvhA1 PRO 6 HA 0.37 -0.02 0.43 -0.51 4.44 4.71 2vvhA1 PRO 6 HB2 0.10 0.03 0.06 -0.04 2.28 2.42 2vvhA1 PRO 6 HB3 0.14 0.00 0.10 -0.04 2.02 2.22 2vvhA1 PRO 6 HG2 0.06 0.04 0.09 -0.04 2.03 2.19 2vvhA1 PRO 6 HG3 0.11 0.04 0.09 -0.04 2.03 2.23 2vvhA1 PRO 6 HD2 0.08 0.10 0.20 -0.04 3.68 4.03 2vvhA1 PRO 6 HD3 0.14 0.20 0.23 -0.04 3.65 4.17 2vvhA1 ASP 7 H 0.07 0.13 -0.18 -0.55 8.40 7.87 2vvhA1 ASP 7 HA 0.10 0.31 1.10 -0.75 4.63 5.39 2vvhA1 ASP 7 HB2 0.05 -0.05 0.14 -0.04 2.71 2.80 2vvhA1 ASP 7 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 2vvhA1 MET 8 H 0.14 0.64 0.37 -0.55 8.47 9.08 2vvhA1 MET 8 HA -0.01 0.22 1.15 -0.75 4.52 5.12 2vvhA1 MET 8 HB2 0.21 -0.06 0.03 -0.04 2.15 2.29 2vvhA1 MET 8 HB3 -0.13 0.11 0.12 -0.04 2.03 2.09 2vvhA1 MET 8 HG2 -0.11 0.04 -0.04 -0.04 2.63 2.47 2vvhA1 MET 8 HG3 -0.01 0.07 -0.35 -0.04 2.56 2.23 2vvhA1 MET 8 HE3 -0.77 0.04 -0.13 -0.04 2.10 1.19 2vvhA1 LYS 9 H -0.06 0.86 0.53 -0.55 8.42 9.20 2vvhA1 LYS 9 HA 0.03 0.21 1.09 -0.75 4.32 4.90 2vvhA1 LYS 9 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.79 2vvhA1 LYS 9 HB3 -0.04 -0.00 0.14 -0.04 1.79 1.85 2vvhA1 LYS 9 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2vvhA1 LYS 9 HG3 -0.01 -0.00 -0.07 -0.04 1.46 1.34 2vvhA1 LYS 9 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2vvhA1 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 2vvhA1 LYS 9 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2vvhA1 LYS 9 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2vvhA1 ILE 10 H 0.01 0.59 0.33 -0.55 8.25 8.63 2vvhA1 ILE 10 HA 0.08 0.23 1.04 -0.75 4.18 4.77 2vvhA1 ILE 10 HB 0.02 -0.16 -0.03 -0.04 1.89 1.68 2vvhA1 ILE 10 HG12 0.31 0.05 -0.23 -0.04 1.49 1.58 2vvhA1 ILE 10 HG13 0.25 -0.03 -0.97 -0.04 1.21 0.42 2vvhA1 ILE 10 HG23 0.11 0.02 -0.22 -0.04 0.93 0.80 2vvhA1 ILE 10 HD13 -0.27 -0.02 -0.40 -0.04 0.88 0.15 2vvhA1 ASN 11 H -0.13 0.91 0.40 -0.55 8.53 9.17 2vvhA1 ASN 11 HA 0.01 0.22 1.10 -0.75 4.76 5.34 2vvhA1 ASN 11 HB2 -0.10 -0.03 0.08 -0.04 2.88 2.79 2vvhA1 ASN 11 HB3 -0.23 0.01 0.18 -0.04 2.79 2.70 2vvhA1 ASN 11 HD21 0.09 -0.03 0.07 -0.04 7.03 7.13 2vvhA1 ASN 11 HD22 0.05 -0.00 0.17 -0.04 7.74 7.92 2vvhA1 LEU 12 H 0.08 0.58 0.40 -0.55 8.37 8.88 2vvhA1 LEU 12 HA 0.12 0.19 1.06 -0.75 4.35 4.96 2vvhA1 LEU 12 HB2 0.13 0.08 -0.27 -0.04 1.64 1.54 2vvhA1 LEU 12 HB3 0.13 -0.11 -0.00 -0.04 1.64 1.62 2vvhA1 LEU 12 HG 0.17 0.08 -0.07 -0.04 1.64 1.78 2vvhA1 LEU 12 HD13 0.28 0.02 -0.13 -0.04 0.93 1.06 2vvhA1 LEU 12 HD23 0.32 -0.04 -0.36 -0.04 0.89 0.76 2vvhA1 ARG 13 H 0.10 0.72 0.41 -0.55 8.46 9.14 2vvhA1 ARG 13 HA 0.12 0.00 0.93 -0.75 4.34 4.63 2vvhA1 ARG 13 HB2 0.08 0.00 0.07 -0.04 1.90 2.01 2vvhA1 ARG 13 HB3 0.07 0.00 0.21 -0.04 1.80 2.04 2vvhA1 ARG 13 HG2 0.06 0.00 -0.21 -0.04 1.67 1.49 2vvhA1 ARG 13 HG3 0.07 0.00 0.04 -0.04 1.67 1.75 2vvhA1 ARG 13 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 2vvhA1 ARG 13 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 2vvhA1 MET 14 H 0.16 0.81 0.36 -0.55 8.47 9.26 2vvhA1 MET 14 HA 0.05 0.38 1.08 -0.75 4.52 5.28 2vvhA1 MET 14 HB2 0.16 0.01 -0.08 -0.04 2.15 2.20 2vvhA1 MET 14 HB3 0.32 -0.02 0.08 -0.04 2.03 2.36 2vvhA1 MET 14 HG2 0.10 -0.03 -0.48 -0.04 2.63 2.17 2vvhA1 MET 14 HG3 0.05 0.04 -0.26 -0.04 2.56 2.35 2vvhA1 MET 14 HE3 -0.53 0.03 -0.26 -0.04 2.10 1.29 2vvhA1 GLU 15 H -0.04 0.67 0.42 -0.55 8.60 9.10 2vvhA1 GLU 15 HA -0.22 0.24 0.94 -0.75 4.29 4.50 2vvhA1 GLU 15 HB2 -0.04 -0.01 0.18 -0.04 2.09 2.18 2vvhA1 GLU 15 HB3 -0.06 0.02 0.15 -0.04 1.99 2.05 2vvhA1 GLU 15 HG2 -0.01 0.01 0.11 -0.04 2.34 2.42 2vvhA1 GLU 15 HG3 0.01 -0.05 -0.27 -0.04 2.34 1.99 2vvhA1 GLY 16 H -0.92 0.60 0.40 -0.55 8.43 7.97 2vvhA1 GLY 16 HA2 -0.63 0.05 0.83 -0.51 4.01 3.75 2vvhA1 GLY 16 HA3 -0.84 0.06 0.37 -0.51 4.01 3.09 2vvhA1 ASN 17 H -0.30 0.58 0.40 -0.55 8.53 8.66 2vvhA1 ASN 17 HA 0.11 0.41 0.68 -0.75 4.76 5.21 2vvhA1 ASN 17 HB2 0.13 0.05 -0.20 -0.04 2.88 2.82 2vvhA1 ASN 17 HB3 0.27 -0.05 0.09 -0.04 2.79 3.07 2vvhA1 ASN 17 HD21 0.12 0.06 -0.19 -0.04 7.03 6.98 2vvhA1 ASN 17 HD22 0.15 0.02 -0.14 -0.04 7.74 7.73 2vvhA1 VAL 18 H 0.37 0.64 0.18 -0.55 8.24 8.88 2vvhA1 VAL 18 HA 0.14 0.17 1.07 -0.75 4.13 4.76 2vvhA1 VAL 18 HB -0.65 0.07 0.06 -0.04 2.12 1.56 2vvhA1 VAL 18 HG13 -0.41 -0.01 -0.21 -0.04 0.97 0.29 2vvhA1 VAL 18 HG23 -0.07 -0.01 -0.23 -0.04 0.95 0.60 2vvhA1 ASN 19 H 0.15 0.65 0.25 -0.55 8.53 9.04 2vvhA1 ASN 19 HA 0.12 -0.03 0.40 -0.75 4.76 4.49 2vvhA1 ASN 19 HB2 0.12 0.07 -0.32 -0.04 2.88 2.71 2vvhA1 ASN 19 HB3 0.12 0.07 0.25 -0.04 2.79 3.19 2vvhA1 ASN 19 HD21 0.16 0.42 0.08 -0.04 7.03 7.65 2vvhA1 ASN 19 HD22 0.10 0.04 0.01 -0.04 7.74 7.86 2vvhA1 GLY 20 H 0.15 0.07 -0.35 -0.55 8.43 7.75 2vvhA1 GLY 20 HA2 0.11 -0.01 0.24 -0.51 4.01 3.84 2vvhA1 GLY 20 HA3 0.11 0.15 0.55 -0.51 4.01 4.32 2vvhA1 HIS 21 H 0.29 0.43 -0.41 -0.55 8.41 8.17 2vvhA1 HIS 21 HA 0.17 0.11 0.74 -0.75 4.63 4.90 2vvhA1 HIS 21 HB2 0.18 0.03 0.04 -0.04 3.26 3.47 2vvhA1 HIS 21 HB3 0.31 -0.01 0.18 -0.04 3.20 3.63 2vvhA1 HIS 21 HD2 0.38 -0.15 -0.27 -0.04 6.97 6.88 2vvhA1 HIS 21 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.76 2vvhA1 HIS 22 H -0.01 0.16 0.21 -0.55 8.41 8.23 2vvhA1 HIS 22 HA -0.01 0.25 0.83 -0.75 4.63 4.94 2vvhA1 HIS 22 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.28 2vvhA1 HIS 22 HB3 -0.06 -0.03 0.11 -0.04 3.20 3.17 2vvhA1 HIS 22 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.84 2vvhA1 HIS 22 HE1 -0.02 -0.04 -0.09 -0.04 7.75 7.55 2vvhA1 PHE 23 H -0.95 0.55 0.39 -0.55 8.34 7.78 2vvhA1 PHE 23 HA -0.12 0.15 0.51 -0.75 4.62 4.41 2vvhA1 PHE 23 HB2 0.05 0.02 0.04 -0.04 3.15 3.22 2vvhA1 PHE 23 HB3 0.16 0.12 -0.17 -0.04 3.06 3.13 2vvhA1 PHE 23 HD2 0.16 0.10 -0.34 -0.04 7.28 7.15 2vvhA1 PHE 23 HE2 -0.02 -0.06 -0.27 -0.04 7.38 6.99 2vvhA1 PHE 23 HZ -0.06 0.00 -0.23 -0.04 7.32 6.99 2vvhA1 VAL 24 H 0.12 0.50 0.36 -0.55 8.24 8.66 2vvhA1 VAL 24 HA -0.01 0.32 1.00 -0.75 4.13 4.69 2vvhA1 VAL 24 HB 0.07 -0.13 0.16 -0.04 2.12 2.18 2vvhA1 VAL 24 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 2vvhA1 VAL 24 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 2vvhA1 ILE 25 H 0.16 0.81 0.36 -0.55 8.25 9.02 2vvhA1 ILE 25 HA 0.15 0.19 1.17 -0.75 4.18 4.93 2vvhA1 ILE 25 HB 0.39 -0.04 0.01 -0.04 1.89 2.20 2vvhA1 ILE 25 HG12 0.22 0.02 -0.12 -0.04 1.49 1.56 2vvhA1 ILE 25 HG13 0.38 -0.12 -0.57 -0.04 1.21 0.86 2vvhA1 ILE 25 HG23 0.15 0.01 -0.30 -0.04 0.93 0.75 2vvhA1 ILE 25 HD13 0.14 0.01 -0.18 -0.04 0.88 0.81 2vvhA1 ASP 26 H 0.09 0.61 0.41 -0.55 8.40 8.96 2vvhA1 ASP 26 HA 0.10 0.20 1.10 -0.75 4.63 5.27 2vvhA1 ASP 26 HB2 0.05 0.01 0.21 -0.04 2.71 2.94 2vvhA1 ASP 26 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 2vvhA1 GLY 27 H 0.07 0.75 0.45 -0.55 8.43 9.16 2vvhA1 GLY 27 HA2 -0.02 0.37 1.09 -0.51 4.01 4.95 2vvhA1 GLY 27 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2vvhA1 ASP 28 H -0.01 0.64 0.37 -0.55 8.40 8.85 2vvhA1 ASP 28 HA 0.01 0.00 0.97 -0.75 4.63 4.85 2vvhA1 ASP 28 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 2vvhA1 ASP 28 HB3 0.00 -0.04 0.23 -0.04 2.70 2.85 2vvhA1 GLY 29 H -0.00 0.70 0.44 -0.55 8.43 9.03 2vvhA1 GLY 29 HA2 -0.01 0.07 0.99 -0.51 4.01 4.55 2vvhA1 GLY 29 HA3 -0.03 0.17 0.59 -0.51 4.01 4.23 2vvhA1 THR 30 H -0.03 0.50 0.45 -0.55 8.28 8.65 2vvhA1 THR 30 HA 0.02 0.26 1.03 -0.75 4.39 4.95 2vvhA1 THR 30 HB 0.03 0.07 0.13 -0.04 4.32 4.50 2vvhA1 THR 30 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.04 2vvhA1 GLY 31 H 0.10 0.68 0.43 -0.55 8.43 9.09 2vvhA1 GLY 31 HA2 -0.02 0.09 0.81 -0.51 4.01 4.37 2vvhA1 GLY 31 HA3 -0.22 0.02 0.37 -0.51 4.01 3.68 2vvhA1 LYS 32 H 0.19 0.78 0.29 -0.55 8.42 9.12 2vvhA1 LYS 32 HA 0.17 0.49 1.07 -0.75 4.32 5.30 2vvhA1 LYS 32 HB2 0.12 -0.06 0.24 -0.04 1.87 2.13 2vvhA1 LYS 32 HB3 0.14 -0.06 0.17 -0.04 1.79 2.00 2vvhA1 LYS 32 HG2 0.10 0.15 0.04 -0.04 1.46 1.72 2vvhA1 LYS 32 HG3 0.10 -0.08 -0.21 -0.04 1.46 1.22 2vvhA1 LYS 32 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 2vvhA1 LYS 32 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 2vvhA1 LYS 32 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.93 2vvhA1 LYS 32 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 2vvhA1 PRO 33 HA -0.16 0.03 0.31 -0.51 4.44 4.10 2vvhA1 PRO 33 HB2 -0.80 0.00 -0.02 -0.04 2.28 1.42 2vvhA1 PRO 33 HB3 -0.53 0.08 -0.03 -0.04 2.02 1.51 2vvhA1 PRO 33 HG2 -0.22 0.14 -0.00 -0.04 2.03 1.91 2vvhA1 PRO 33 HG3 -0.34 -0.02 -0.09 -0.04 2.03 1.54 2vvhA1 PRO 33 HD2 0.01 0.28 0.18 -0.04 3.68 4.11 2vvhA1 PRO 33 HD3 0.21 0.17 -0.07 -0.04 3.65 3.92 2vvhA1 PHE 34 H -0.03 0.16 -0.19 -0.55 8.34 7.73 2vvhA1 PHE 34 HA 0.06 0.17 0.48 -0.75 4.62 4.57 2vvhA1 PHE 34 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 2vvhA1 PHE 34 HB3 0.05 0.02 0.09 -0.04 3.06 3.18 2vvhA1 PHE 34 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2vvhA1 PHE 34 HE2 0.01 0.00 -0.20 -0.04 7.38 7.15 2vvhA1 PHE 34 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 2vvhA1 GLU 35 H 0.16 0.25 -0.29 -0.55 8.60 8.17 2vvhA1 GLU 35 HA 0.13 0.17 0.81 -0.75 4.29 4.64 2vvhA1 GLU 35 HB2 0.10 0.02 0.09 -0.04 2.09 2.26 2vvhA1 GLU 35 HB3 0.06 -0.01 0.10 -0.04 1.99 2.10 2vvhA1 GLU 35 HG2 0.10 0.04 -0.03 -0.04 2.34 2.40 2vvhA1 GLU 35 HG3 0.14 -0.07 -0.11 -0.04 2.34 2.26 2vvhA1 GLY 36 H 0.13 0.28 -0.34 -0.55 8.43 7.96 2vvhA1 GLY 36 HA2 0.15 -0.05 -0.34 -0.51 4.01 3.25 2vvhA1 GLY 36 HA3 0.15 0.14 0.35 -0.51 4.01 4.13 2vvhA1 LYS 37 H 0.14 0.25 -0.07 -0.55 8.42 8.19 2vvhA1 LYS 37 HA -0.11 0.43 1.13 -0.75 4.32 5.01 2vvhA1 LYS 37 HB2 0.04 -0.10 0.03 -0.04 1.87 1.80 2vvhA1 LYS 37 HB3 0.07 -0.01 0.01 -0.04 1.79 1.82 2vvhA1 LYS 37 HG2 -0.29 0.02 -0.04 -0.04 1.46 1.12 2vvhA1 LYS 37 HG3 -0.10 0.22 -0.46 -0.04 1.46 1.08 2vvhA1 LYS 37 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.50 2vvhA1 LYS 37 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 2vvhA1 LYS 37 HE2 -0.75 -0.03 -0.04 -0.04 2.99 2.13 2vvhA1 LYS 37 HE3 -0.55 0.13 -0.02 -0.04 2.99 2.51 2vvhA1 GLN 38 H -0.32 0.60 0.39 -0.55 8.47 8.58 2vvhA1 GLN 38 HA -0.19 0.15 0.88 -0.75 4.36 4.45 2vvhA1 GLN 38 HB2 -0.61 0.05 -0.04 -0.04 2.15 1.51 2vvhA1 GLN 38 HB3 -1.05 0.00 -0.23 -0.04 2.02 0.70 2vvhA1 GLN 38 HG2 -0.26 0.06 -0.11 -0.04 2.40 2.04 2vvhA1 GLN 38 HG3 -0.23 -0.10 -0.28 -0.04 2.39 1.74 2vvhA1 GLN 38 HE21 0.06 0.15 -0.36 -0.04 6.97 6.78 2vvhA1 GLN 38 HE22 -0.03 -0.00 -0.25 -0.04 7.69 7.36 2vvhA1 SER 39 H -0.08 0.71 0.46 -0.55 8.46 9.00 2vvhA1 SER 39 HA 0.05 0.00 0.97 -0.75 4.49 4.75 2vvhA1 SER 39 HB2 0.08 0.00 0.17 -0.04 3.95 4.16 2vvhA1 SER 39 HB3 0.21 0.00 0.04 -0.04 3.93 4.14 2vvhA1 MET 40 H 0.02 0.57 0.37 -0.55 8.47 8.88 2vvhA1 MET 40 HA -0.02 0.13 0.84 -0.75 4.52 4.71 2vvhA1 MET 40 HB2 -0.02 0.06 -0.35 -0.04 2.15 1.80 2vvhA1 MET 40 HB3 -0.02 -0.04 -0.09 -0.04 2.03 1.83 2vvhA1 MET 40 HG2 -0.05 0.07 -0.37 -0.04 2.63 2.24 2vvhA1 MET 40 HG3 -0.01 -0.07 -0.38 -0.04 2.56 2.06 2vvhA1 MET 40 HE3 0.06 0.02 -0.25 -0.04 2.10 1.90 2vvhA1 ASP 41 H -0.02 0.70 0.38 -0.55 8.40 8.92 2vvhA1 ASP 41 HA -0.05 0.20 1.14 -0.75 4.63 5.17 2vvhA1 ASP 41 HB2 -0.02 0.03 0.28 -0.04 2.71 2.96 2vvhA1 ASP 41 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 2vvhA1 LEU 42 H -0.09 0.82 0.46 -0.55 8.37 9.02 2vvhA1 LEU 42 HA -0.07 0.33 1.10 -0.75 4.35 4.95 2vvhA1 LEU 42 HB2 -0.14 -0.06 0.07 -0.04 1.64 1.48 2vvhA1 LEU 42 HB3 -0.14 0.01 -0.09 -0.04 1.64 1.38 2vvhA1 LEU 42 HG -0.21 -0.06 -0.41 -0.04 1.64 0.91 2vvhA1 LEU 42 HD13 -0.40 -0.01 -0.19 -0.04 0.93 0.29 2vvhA1 LEU 42 HD23 -0.64 0.01 -0.24 -0.04 0.89 -0.02 2vvhA1 GLU 43 H 0.01 0.70 0.38 -0.55 8.60 9.13 2vvhA1 GLU 43 HA 0.00 0.34 1.07 -0.75 4.29 4.95 2vvhA1 GLU 43 HB2 -0.00 -0.03 -0.09 -0.04 2.09 1.93 2vvhA1 GLU 43 HB3 0.02 -0.07 0.11 -0.04 1.99 2.02 2vvhA1 GLU 43 HG2 0.03 0.10 -0.25 -0.04 2.34 2.17 2vvhA1 GLU 43 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 2vvhA1 VAL 44 H 0.06 0.65 0.32 -0.55 8.24 8.71 2vvhA1 VAL 44 HA 0.13 0.07 0.83 -0.75 4.13 4.41 2vvhA1 VAL 44 HB 0.07 -0.07 0.24 -0.04 2.12 2.31 2vvhA1 VAL 44 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.82 2vvhA1 VAL 44 HG23 0.16 0.02 0.05 -0.04 0.95 1.14 2vvhA1 LYS 45 H 0.10 0.62 0.52 -0.55 8.42 9.11 2vvhA1 LYS 45 HA 0.06 0.13 0.71 -0.75 4.32 4.46 2vvhA1 LYS 45 HB2 0.07 -0.01 0.06 -0.04 1.87 1.94 2vvhA1 LYS 45 HB3 0.06 -0.02 0.05 -0.04 1.79 1.83 2vvhA1 LYS 45 HG2 0.06 0.09 0.01 -0.04 1.46 1.59 2vvhA1 LYS 45 HG3 0.06 -0.03 0.00 -0.04 1.46 1.45 2vvhA1 LYS 45 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2vvhA1 LYS 45 HD3 0.04 0.05 -0.07 -0.04 1.68 1.66 2vvhA1 LYS 45 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2vvhA1 LYS 45 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2vvhA1 GLU 46 H 0.10 0.39 0.35 -0.55 8.60 8.89 2vvhA1 GLU 46 HA 0.08 0.18 0.79 -0.75 4.29 4.59 2vvhA1 GLU 46 HB2 0.08 -0.12 0.08 -0.04 2.09 2.09 2vvhA1 GLU 46 HB3 0.12 0.06 0.02 -0.04 1.99 2.15 2vvhA1 GLU 46 HG2 0.07 0.11 0.02 -0.04 2.34 2.50 2vvhA1 GLU 46 HG3 0.07 -0.07 -0.34 -0.04 2.34 1.96 2vvhA1 GLY 47 H 0.09 0.19 0.13 -0.55 8.43 8.30 2vvhA1 GLY 47 HA2 0.11 0.05 0.33 -0.51 4.01 3.99 2vvhA1 GLY 47 HA3 0.20 0.23 0.64 -0.51 4.01 4.57 2vvhA1 GLY 48 H 0.10 -0.00 -0.32 -0.55 8.43 7.67 2vvhA1 GLY 48 HA2 0.04 -0.02 0.42 -0.51 4.01 3.94 2vvhA1 GLY 48 HA3 0.05 0.00 0.19 -0.51 4.01 3.75 2vvhA1 PRO 49 HA -0.01 -0.05 0.38 -0.51 4.44 4.25 2vvhA1 PRO 49 HB2 -0.04 0.17 -0.02 -0.04 2.28 2.35 2vvhA1 PRO 49 HB3 -0.01 -0.10 0.10 -0.04 2.02 1.96 2vvhA1 PRO 49 HG2 -0.02 0.07 0.06 -0.04 2.03 2.09 2vvhA1 PRO 49 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.03 2vvhA1 PRO 49 HD2 0.03 0.11 0.27 -0.04 3.68 4.05 2vvhA1 PRO 49 HD3 0.02 0.03 0.18 -0.04 3.65 3.84 2vvhA1 LEU 50 H -0.13 0.09 0.11 -0.55 8.37 7.90 2vvhA1 LEU 50 HA -0.41 0.22 0.50 -0.75 4.35 3.91 2vvhA1 LEU 50 HB2 -0.49 0.04 0.11 -0.04 1.64 1.27 2vvhA1 LEU 50 HB3 -1.38 -0.07 0.01 -0.04 1.64 0.15 2vvhA1 LEU 50 HG -0.16 -0.05 -0.01 -0.04 1.64 1.38 2vvhA1 LEU 50 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 2vvhA1 LEU 50 HD23 -0.31 0.04 -0.12 -0.04 0.89 0.46 2vvhA1 PRO 51 HA -0.19 0.16 0.56 -0.51 4.44 4.46 2vvhA1 PRO 51 HB2 -0.08 -0.01 0.11 -0.04 2.28 2.26 2vvhA1 PRO 51 HB3 -0.16 0.04 0.10 -0.04 2.02 1.97 2vvhA1 PRO 51 HG2 -0.07 -0.02 -0.00 -0.04 2.03 1.89 2vvhA1 PRO 51 HG3 -0.55 0.03 0.08 -0.04 2.03 1.54 2vvhA1 PRO 51 HD2 -0.55 -0.01 0.16 -0.04 3.68 3.24 2vvhA1 PRO 51 HD3 -1.08 0.29 0.26 -0.04 3.65 3.08 2vvhA1 PHE 52 H -0.82 0.08 -0.41 -0.55 8.34 6.64 2vvhA1 PHE 52 HA -0.23 0.34 0.82 -0.75 4.62 4.79 2vvhA1 PHE 52 HB2 -0.37 -0.11 -0.13 -0.04 3.15 2.50 2vvhA1 PHE 52 HB3 -0.24 0.03 -0.25 -0.04 3.06 2.55 2vvhA1 PHE 52 HD2 -0.28 0.11 -0.32 -0.04 7.28 6.76 2vvhA1 PHE 52 HE2 -0.38 0.03 -0.16 -0.04 7.38 6.84 2vvhA1 PHE 52 HZ -1.56 0.00 -0.17 -0.04 7.32 5.55 2vvhA1 ALA 53 H -0.12 0.33 0.17 -0.55 8.40 8.23 2vvhA1 ALA 53 HA -0.28 0.11 0.42 -0.75 4.34 3.84 2vvhA1 ALA 53 HB3 -0.20 -0.02 0.13 -0.04 1.41 1.28 2vvhA1 PHE 54 H -0.35 0.26 0.17 -0.55 8.34 7.86 2vvhA1 PHE 54 HA -0.20 0.11 0.28 -0.75 4.62 4.06 2vvhA1 PHE 54 HB2 -0.56 0.13 0.11 -0.04 3.15 2.80 2vvhA1 PHE 54 HB3 -0.36 -0.02 -0.01 -0.04 3.06 2.62 2vvhA1 PHE 54 HD2 -0.03 0.02 -0.15 -0.04 7.28 7.08 2vvhA1 PHE 54 HE2 0.05 0.02 -0.14 -0.04 7.38 7.26 2vvhA1 PHE 54 HZ -0.14 -0.02 -0.18 -0.04 7.32 6.94 2vvhA1 ASP 55 H -0.08 0.11 -0.35 -0.55 8.40 7.53 2vvhA1 ASP 55 HA 0.22 0.05 0.21 -0.75 4.63 4.35 2vvhA1 ASP 55 HB2 -0.19 -0.02 -0.15 -0.04 2.71 2.31 2vvhA1 ASP 55 HB3 -0.41 0.00 -0.20 -0.04 2.70 2.06 2vvhA1 ILE 56 H -0.00 0.41 -0.48 -0.55 8.25 7.63 2vvhA1 ILE 56 HA 0.56 0.03 0.21 -0.75 4.18 4.22 2vvhA1 ILE 56 HB 0.36 -0.02 -0.06 -0.04 1.89 2.13 2vvhA1 ILE 56 HG12 -0.05 0.33 -0.10 -0.04 1.49 1.63 2vvhA1 ILE 56 HG13 -0.16 0.04 -0.38 -0.04 1.21 0.67 2vvhA1 ILE 56 HG23 -0.19 -0.02 -0.09 -0.04 0.93 0.59 2vvhA1 ILE 56 HD13 -0.41 -0.03 -0.18 -0.04 0.88 0.21 2vvhA1 LEU 57 H -0.09 0.54 -0.44 -0.55 8.37 7.83 2vvhA1 LEU 57 HA -0.63 0.10 0.37 -0.75 4.35 3.44 2vvhA1 LEU 57 HB2 -0.48 0.15 -0.08 -0.04 1.64 1.19 2vvhA1 LEU 57 HB3 -0.73 -0.05 -0.11 -0.04 1.64 0.71 2vvhA1 LEU 57 HG -0.36 0.00 -0.14 -0.04 1.64 1.10 2vvhA1 LEU 57 HD13 -0.71 0.00 -0.14 -0.04 0.93 0.03 2vvhA1 LEU 57 HD23 -1.09 -0.01 -0.24 -0.04 0.89 -0.49 2vvhA1 THR 58 H 0.29 0.43 -0.33 -0.55 8.28 8.12 2vvhA1 THR 58 HA 0.50 0.04 -0.20 -0.75 4.39 3.98 2vvhA1 THR 58 HB 0.36 -0.00 -0.12 -0.04 4.32 4.51 2vvhA1 THR 58 HG23 0.50 0.02 -0.18 -0.04 1.22 1.52 2vvhA1 THR 59 H 0.04 0.16 -0.25 -0.55 8.28 7.69 2vvhA1 THR 59 HA -0.08 0.12 0.38 -0.75 4.39 4.05 2vvhA1 THR 59 HB -0.35 0.04 -0.05 -0.04 4.32 3.91 2vvhA1 THR 59 HG23 -0.66 -0.01 -0.12 -0.04 1.22 0.39 2vvhA1 ALA 60 H -0.02 0.34 -0.50 -0.55 8.40 7.68 2vvhA1 ALA 60 HA 0.36 0.13 0.54 -0.75 4.34 4.62 2vvhA1 ALA 60 HB3 0.19 0.02 -0.08 -0.04 1.41 1.50 2vvhA1 PHE 61 H -0.02 0.27 -0.43 -0.55 8.34 7.61 2vvhA1 PHE 61 HA 0.15 0.09 0.32 -0.75 4.62 4.42 2vvhA1 PHE 61 HB2 0.11 0.12 -0.09 -0.04 3.15 3.26 2vvhA1 PHE 61 HB3 0.11 -0.06 -0.14 -0.04 3.06 2.93 2vvhA1 PHE 61 HD2 0.12 0.00 -0.22 -0.04 7.28 7.14 2vvhA1 PHE 61 HE2 -0.08 -0.03 -0.26 -0.04 7.38 6.96 2vvhA1 PHE 61 HZ -0.15 -0.02 -0.21 -0.04 7.32 6.90 2vvhA1 ASN 65 HA 0.39 -0.09 0.12 -0.75 4.76 4.42 2vvhA1 ASN 65 HB2 0.23 0.08 -0.02 -0.04 2.88 3.13 2vvhA1 ASN 65 HB3 0.30 0.01 0.08 -0.04 2.79 3.15 2vvhA1 ASN 65 HD21 -0.96 0.03 -0.14 -0.04 7.03 5.93 2vvhA1 ASN 65 HD22 -0.10 0.05 -0.11 -0.04 7.74 7.54 2vvhA1 ARG 66 H 0.01 0.13 -0.07 -0.55 8.46 7.97 2vvhA1 ARG 66 HA -0.18 0.21 0.03 -0.75 4.34 3.65 2vvhA1 ARG 66 HB2 -0.75 0.03 -0.06 -0.04 1.90 1.07 2vvhA1 ARG 66 HB3 -2.73 -0.06 -0.12 -0.04 1.80 -1.16 2vvhA1 ARG 66 HG2 -0.73 -0.03 -0.13 -0.04 1.67 0.74 2vvhA1 ARG 66 HG3 -0.34 0.00 -0.07 -0.04 1.67 1.22 2vvhA1 ARG 66 HD2 -0.11 -0.02 -0.16 -0.04 3.22 2.88 2vvhA1 ARG 66 HD3 -0.08 0.10 -0.20 -0.04 3.22 3.00 2vvhA1 VAL 67 H -0.05 0.06 -0.72 -0.55 8.24 6.98 2vvhA1 VAL 67 HA -0.06 -0.03 0.40 -0.75 4.13 3.68 2vvhA1 VAL 67 HB -0.03 -0.04 -0.16 -0.04 2.12 1.85 2vvhA1 VAL 67 HG13 -1.25 0.02 -0.29 -0.04 0.97 -0.59 2vvhA1 VAL 67 HG23 -0.20 -0.01 -0.23 -0.04 0.95 0.47 2vvhA1 PHE 68 H -0.01 0.49 -0.31 -0.55 8.34 7.96 2vvhA1 PHE 68 HA -0.05 0.09 0.61 -0.75 4.62 4.51 2vvhA1 PHE 68 HB2 -0.05 0.17 -0.04 -0.04 3.15 3.19 2vvhA1 PHE 68 HB3 -0.03 -0.07 -0.28 -0.04 3.06 2.64 2vvhA1 PHE 68 HD2 -0.06 0.10 -0.28 -0.04 7.28 7.00 2vvhA1 PHE 68 HE2 -0.06 -0.02 -0.28 -0.04 7.38 6.99 2vvhA1 PHE 68 HZ 0.25 0.03 -0.25 -0.04 7.32 7.30 2vvhA1 ALA 69 H 0.04 0.60 -0.18 -0.55 8.40 8.31 2vvhA1 ALA 69 HA 0.03 0.22 0.53 -0.75 4.34 4.37 2vvhA1 ALA 69 HB3 0.03 -0.01 -0.24 -0.04 1.41 1.14 2vvhA1 GLU 70 H 0.04 0.58 0.19 -0.55 8.60 8.86 2vvhA1 GLU 70 HA 0.13 0.18 0.67 -0.75 4.29 4.51 2vvhA1 GLU 70 HB2 0.12 0.04 -0.12 -0.04 2.09 2.10 2vvhA1 GLU 70 HB3 0.05 -0.10 0.23 -0.04 1.99 2.14 2vvhA1 GLU 70 HG2 0.08 -0.06 -0.23 -0.04 2.34 2.09 2vvhA1 GLU 70 HG3 0.12 0.25 0.10 -0.04 2.34 2.78 2vvhA1 TYR 71 H 0.25 0.26 0.22 -0.55 8.29 8.48 2vvhA1 TYR 71 HA -0.03 0.11 0.86 -0.75 4.56 4.76 2vvhA1 TYR 71 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 2vvhA1 TYR 71 HB3 -0.04 0.17 -0.06 -0.04 2.98 3.01 2vvhA1 TYR 71 HD2 -0.09 0.18 -0.21 -0.04 7.15 6.98 2vvhA1 TYR 71 HE2 -0.26 0.07 -0.11 -0.04 6.85 6.51 2vvhA1 PRO 72 HA 0.07 0.13 0.61 -0.51 4.44 4.74 2vvhA1 PRO 72 HB2 0.17 -0.12 0.05 -0.04 2.28 2.34 2vvhA1 PRO 72 HB3 0.09 0.09 0.11 -0.04 2.02 2.27 2vvhA1 PRO 72 HG2 -0.47 -0.10 -0.06 -0.04 2.03 1.36 2vvhA1 PRO 72 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 2vvhA1 PRO 72 HD2 -0.17 0.02 0.14 -0.04 3.68 3.64 2vvhA1 PRO 72 HD3 -0.11 0.46 0.23 -0.04 3.65 4.19 2vvhA1 ASP 73 H 0.10 0.13 0.16 -0.55 8.40 8.24 2vvhA1 ASP 73 HA 0.05 0.13 0.31 -0.75 4.63 4.36 2vvhA1 ASP 73 HB2 0.10 -0.05 0.12 -0.04 2.71 2.84 2vvhA1 ASP 73 HB3 0.07 0.03 -0.02 -0.04 2.70 2.73 2vvhA1 HIS 74 H 0.15 0.02 -0.31 -0.55 8.41 7.73 2vvhA1 HIS 74 HA 0.02 0.14 0.42 -0.75 4.63 4.46 2vvhA1 HIS 74 HB2 0.02 0.01 0.11 -0.04 3.26 3.37 2vvhA1 HIS 74 HB3 0.02 -0.02 0.03 -0.04 3.20 3.18 2vvhA1 HIS 74 HD2 0.03 0.01 -0.11 -0.04 6.97 6.87 2vvhA1 HIS 74 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74 2vvhA1 ILE 75 H -0.20 0.46 -0.44 -0.55 8.25 7.51 2vvhA1 ILE 75 HA -0.12 0.11 0.89 -0.75 4.18 4.31 2vvhA1 ILE 75 HB -0.12 0.04 -0.03 -0.04 1.89 1.74 2vvhA1 ILE 75 HG12 -0.19 0.08 -0.15 -0.04 1.49 1.18 2vvhA1 ILE 75 HG13 -0.88 -0.16 -0.41 -0.04 1.21 -0.28 2vvhA1 ILE 75 HG23 -0.39 0.04 -0.14 -0.04 0.93 0.40 2vvhA1 ILE 75 HD13 -0.20 -0.00 -0.24 -0.04 0.88 0.40 2vvhA1 GLN 76 H -0.07 0.06 0.06 -0.55 8.47 7.98 2vvhA1 GLN 76 HA -0.08 0.07 0.39 -0.75 4.36 3.99 2vvhA1 GLN 76 HB2 -0.04 0.04 0.01 -0.04 2.15 2.12 2vvhA1 GLN 76 HB3 -0.06 -0.13 0.11 -0.04 2.02 1.90 2vvhA1 GLN 76 HG2 -0.03 0.13 -0.46 -0.04 2.40 1.99 2vvhA1 GLN 76 HG3 -0.09 -0.12 -0.50 -0.04 2.39 1.64 2vvhA1 GLN 76 HE21 -0.08 -0.04 -0.09 -0.04 6.97 6.73 2vvhA1 GLN 76 HE22 -0.04 0.34 -0.14 -0.04 7.69 7.81 2vvhA1 ASP 77 H -0.17 0.19 0.09 -0.55 8.40 7.96 2vvhA1 ASP 77 HA -1.01 0.14 0.73 -0.75 4.63 3.74 2vvhA1 ASP 77 HB2 -0.29 0.19 0.07 -0.04 2.71 2.63 2vvhA1 ASP 77 HB3 -0.19 -0.02 0.20 -0.04 2.70 2.65 2vvhA1 TYR 78 H -0.38 0.33 -0.03 -0.55 8.29 7.66 2vvhA1 TYR 78 HA -0.35 0.15 0.22 -0.75 4.56 3.82 2vvhA1 TYR 78 HB2 -0.46 0.08 0.03 -0.04 3.06 2.67 2vvhA1 TYR 78 HB3 -1.21 -0.04 -0.03 -0.04 2.98 1.65 2vvhA1 TYR 78 HD2 -0.69 0.14 -0.23 -0.04 7.15 6.32 2vvhA1 TYR 78 HE2 -0.14 0.06 -0.26 -0.04 6.85 6.47 2vvhA1 PHE 79 H -0.40 0.10 -0.33 -0.55 8.34 7.16 2vvhA1 PHE 79 HA -0.45 0.11 0.26 -0.75 4.62 3.79 2vvhA1 PHE 79 HB2 -0.20 0.14 -0.21 -0.04 3.15 2.84 2vvhA1 PHE 79 HB3 -0.22 -0.06 -0.27 -0.04 3.06 2.46 2vvhA1 PHE 79 HD2 -0.70 0.04 -0.17 -0.04 7.28 6.41 2vvhA1 PHE 79 HE2 -0.30 0.03 -0.15 -0.04 7.38 6.92 2vvhA1 PHE 79 HZ -1.13 0.03 -0.17 -0.04 7.32 6.01 2vvhA1 LYS 80 H -0.07 0.12 -0.13 -0.55 8.42 7.78 2vvhA1 LYS 80 HA 0.13 0.08 0.48 -0.75 4.32 4.24 2vvhA1 LYS 80 HB2 -0.05 0.04 0.09 -0.04 1.87 1.91 2vvhA1 LYS 80 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 2vvhA1 LYS 80 HG2 -0.15 -0.02 0.01 -0.04 1.46 1.26 2vvhA1 LYS 80 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 2vvhA1 LYS 80 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2vvhA1 LYS 80 HD3 -0.25 -0.05 -0.02 -0.04 1.68 1.31 2vvhA1 LYS 80 HE2 -0.51 -0.11 -0.24 -0.04 2.99 2.09 2vvhA1 LYS 80 HE3 -0.44 -0.03 -0.06 -0.04 2.99 2.42 2vvhA1 GLN 81 H -0.16 0.33 -0.38 -0.55 8.47 7.71 2vvhA1 GLN 81 HA -0.05 0.10 0.52 -0.75 4.36 4.18 2vvhA1 GLN 81 HB2 -0.24 0.07 0.02 -0.04 2.15 1.96 2vvhA1 GLN 81 HB3 -0.15 -0.05 0.09 -0.04 2.02 1.86 2vvhA1 GLN 81 HG2 -0.10 0.09 0.03 -0.04 2.40 2.37 2vvhA1 GLN 81 HG3 -0.10 -0.06 -0.03 -0.04 2.39 2.17 2vvhA1 GLN 81 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 2vvhA1 GLN 81 HE22 -0.06 -0.01 0.07 -0.04 7.69 7.65 2vvhA1 SER 82 H -0.17 0.28 -0.63 -0.55 8.46 7.40 2vvhA1 SER 82 HA -0.30 0.07 0.57 -0.75 4.49 4.08 2vvhA1 SER 82 HB2 -0.39 0.17 0.03 -0.04 3.95 3.71 2vvhA1 SER 82 HB3 -0.36 -0.04 -0.06 -0.04 3.93 3.43 2vvhA1 PHE 83 H 0.12 0.34 -0.38 -0.55 8.34 7.87 2vvhA1 PHE 83 HA 0.07 -0.03 0.75 -0.75 4.62 4.65 2vvhA1 PHE 83 HB2 0.08 0.09 -0.01 -0.04 3.15 3.27 2vvhA1 PHE 83 HB3 0.10 0.02 -0.04 -0.04 3.06 3.10 2vvhA1 PHE 83 HD2 0.15 0.15 -0.13 -0.04 7.28 7.40 2vvhA1 PHE 83 HE2 0.28 -0.03 -0.29 -0.04 7.38 7.30 2vvhA1 PHE 83 HZ 0.19 -0.04 -0.16 -0.04 7.32 7.27 2vvhA1 PRO 84 HA 0.34 0.06 0.31 -0.51 4.44 4.64 2vvhA1 PRO 84 HB2 0.09 0.04 0.02 -0.04 2.28 2.40 2vvhA1 PRO 84 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 2vvhA1 PRO 84 HG2 0.05 0.00 0.07 -0.04 2.03 2.11 2vvhA1 PRO 84 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 2vvhA1 PRO 84 HD2 0.04 0.12 0.10 -0.04 3.68 3.91 2vvhA1 PRO 84 HD3 0.07 0.11 0.42 -0.04 3.65 4.20 2vvhA1 LYS 85 H 0.01 0.17 0.05 -0.55 8.42 8.10 2vvhA1 LYS 85 HA 0.03 0.04 0.40 -0.75 4.32 4.04 2vvhA1 LYS 85 HB2 -0.05 0.05 0.17 -0.04 1.87 1.99 2vvhA1 LYS 85 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.75 2vvhA1 LYS 85 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2vvhA1 LYS 85 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 2vvhA1 LYS 85 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 2vvhA1 LYS 85 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 2vvhA1 LYS 85 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2vvhA1 LYS 85 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2vvhA1 GLY 86 H -0.32 0.67 0.28 -0.55 8.43 8.51 2vvhA1 GLY 86 HA2 -1.08 -0.07 0.18 -0.51 4.01 2.53 2vvhA1 GLY 86 HA3 -0.11 0.34 0.90 -0.51 4.01 4.63 2vvhA1 TYR 87 H -0.15 0.45 0.37 -0.55 8.29 8.41 2vvhA1 TYR 87 HA -0.05 0.11 0.75 -0.75 4.56 4.62 2vvhA1 TYR 87 HB2 0.08 0.08 -0.14 -0.04 3.06 3.05 2vvhA1 TYR 87 HB3 -0.16 0.03 -0.21 -0.04 2.98 2.60 2vvhA1 TYR 87 HD2 0.10 0.05 -0.20 -0.04 7.15 7.06 2vvhA1 TYR 87 HE2 0.63 0.00 -0.18 -0.04 6.85 7.25 2vvhA1 SER 88 H 0.22 0.65 0.38 -0.55 8.46 9.17 2vvhA1 SER 88 HA -0.24 0.00 1.15 -0.75 4.49 4.65 2vvhA1 SER 88 HB2 -0.10 0.00 0.16 -0.04 3.95 3.97 2vvhA1 SER 88 HB3 -0.06 0.00 0.06 -0.04 3.93 3.88 2vvhA1 TRP 89 H -0.36 0.60 0.45 -0.55 7.97 8.11 2vvhA1 TRP 89 HA 0.02 0.33 0.96 -0.75 4.62 5.18 2vvhA1 TRP 89 HB2 -0.24 0.09 0.09 -0.04 3.23 3.14 2vvhA1 TRP 89 HB3 0.27 -0.06 -0.02 -0.04 3.23 3.38 2vvhA1 TRP 89 HD1 0.29 -0.08 -0.16 -0.04 7.22 7.23 2vvhA1 TRP 89 HE1 0.07 0.09 -0.17 -0.04 10.20 10.14 2vvhA1 TRP 89 HE3 -0.09 0.03 -0.74 -0.04 7.59 6.74 2vvhA1 TRP 89 HZ2 0.01 0.20 -0.13 -0.04 7.44 7.48 2vvhA1 TRP 89 HZ3 -0.05 -0.06 -0.40 -0.04 7.13 6.58 2vvhA1 TRP 89 HH2 0.00 -0.04 -0.16 -0.04 7.19 6.96 2vvhA1 GLU 90 H 0.17 0.52 0.42 -0.55 8.60 9.16 2vvhA1 GLU 90 HA 0.19 0.29 1.05 -0.75 4.29 5.06 2vvhA1 GLU 90 HB2 0.04 -0.05 0.16 -0.04 2.09 2.20 2vvhA1 GLU 90 HB3 0.04 0.02 0.12 -0.04 1.99 2.13 2vvhA1 GLU 90 HG2 -0.00 0.05 0.10 -0.04 2.34 2.44 2vvhA1 GLU 90 HG3 0.02 -0.04 -0.15 -0.04 2.34 2.14 2vvhA1 ARG 91 H 0.17 0.57 0.43 -0.55 8.46 9.08 2vvhA1 ARG 91 HA -0.06 0.37 1.18 -0.75 4.34 5.07 2vvhA1 ARG 91 HB2 -0.17 -0.01 -0.26 -0.04 1.90 1.42 2vvhA1 ARG 91 HB3 0.15 -0.08 -0.05 -0.04 1.80 1.78 2vvhA1 ARG 91 HG2 -0.12 -0.03 -0.39 -0.04 1.67 1.09 2vvhA1 ARG 91 HG3 -0.21 0.07 -0.12 -0.04 1.67 1.37 2vvhA1 ARG 91 HD2 -0.21 -0.03 -0.27 -0.04 3.22 2.67 2vvhA1 ARG 91 HD3 -0.29 -0.05 -0.22 -0.04 3.22 2.62 2vvhA1 SER 92 H -0.08 0.55 0.42 -0.55 8.46 8.80 2vvhA1 SER 92 HA -0.06 0.32 1.06 -0.75 4.49 5.05 2vvhA1 SER 92 HB2 -0.06 0.03 0.10 -0.04 3.95 3.98 2vvhA1 SER 92 HB3 -0.05 -0.01 0.11 -0.04 3.93 3.95 2vvhA1 LEU 93 H -0.07 0.80 0.33 -0.55 8.37 8.88 2vvhA1 LEU 93 HA -0.20 0.25 0.91 -0.75 4.35 4.56 2vvhA1 LEU 93 HB2 0.09 -0.10 0.15 -0.04 1.64 1.74 2vvhA1 LEU 93 HB3 -0.29 -0.03 -0.07 -0.04 1.64 1.21 2vvhA1 LEU 93 HG -0.04 -0.01 -0.34 -0.04 1.64 1.22 2vvhA1 LEU 93 HD13 0.33 -0.02 -0.14 -0.04 0.93 1.06 2vvhA1 LEU 93 HD23 -0.19 0.03 -0.16 -0.04 0.89 0.53 2vvhA1 THR 94 H -0.21 0.77 0.26 -0.55 8.28 8.55 2vvhA1 THR 94 HA -0.04 0.20 1.07 -0.75 4.39 4.87 2vvhA1 THR 94 HB -0.09 -0.05 0.22 -0.04 4.32 4.36 2vvhA1 THR 94 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 2vvhA1 PHE 95 H 0.19 0.65 0.26 -0.55 8.34 8.89 2vvhA1 PHE 95 HA -0.12 0.23 0.85 -0.75 4.62 4.83 2vvhA1 PHE 95 HB2 0.05 0.07 0.14 -0.04 3.15 3.38 2vvhA1 PHE 95 HB3 -0.07 -0.12 0.10 -0.04 3.06 2.93 2vvhA1 PHE 95 HD2 -0.28 0.13 -0.19 -0.04 7.28 6.90 2vvhA1 PHE 95 HE2 0.27 0.01 -0.18 -0.04 7.38 7.44 2vvhA1 PHE 95 HZ 0.46 0.05 -0.13 -0.04 7.32 7.65 2vvhA1 GLU 96 H -0.03 0.44 0.31 -0.55 8.60 8.76 2vvhA1 GLU 96 HA 0.04 0.13 0.27 -0.75 4.29 3.98 2vvhA1 GLU 96 HB2 0.07 0.04 0.16 -0.04 2.09 2.31 2vvhA1 GLU 96 HB3 0.02 0.02 0.17 -0.04 1.99 2.16 2vvhA1 GLU 96 HG2 0.07 -0.01 0.22 -0.04 2.34 2.59 2vvhA1 GLU 96 HG3 0.23 0.03 -0.06 -0.04 2.34 2.51 2vvhA1 ASP 97 H 0.28 -0.01 -0.28 -0.55 8.40 7.84 2vvhA1 ASP 97 HA 0.10 0.27 0.90 -0.75 4.63 5.15 2vvhA1 ASP 97 HB2 0.11 0.04 0.22 -0.04 2.71 3.04 2vvhA1 ASP 97 HB3 0.20 0.01 0.06 -0.04 2.70 2.93 2vvhA1 GLY 98 H 0.08 0.45 -0.24 -0.55 8.43 8.18 2vvhA1 GLY 98 HA2 0.00 0.03 0.26 -0.51 4.01 3.80 2vvhA1 GLY 98 HA3 -0.00 0.14 0.54 -0.51 4.01 4.18 2vvhA1 GLY 99 H -0.03 -0.09 -0.32 -0.55 8.43 7.44 2vvhA1 GLY 99 HA2 -0.71 0.22 0.36 -0.51 4.01 3.37 2vvhA1 GLY 99 HA3 -1.10 -0.14 0.21 -0.51 4.01 2.47 2vvhA1 ILE 100 H -0.37 0.56 0.39 -0.55 8.25 8.28 2vvhA1 ILE 100 HA 0.04 0.27 1.08 -0.75 4.18 4.82 2vvhA1 ILE 100 HB -0.07 -0.04 0.13 -0.04 1.89 1.87 2vvhA1 ILE 100 HG12 -0.02 -0.03 0.09 -0.04 1.49 1.49 2vvhA1 ILE 100 HG13 -0.05 0.19 -0.47 -0.04 1.21 0.83 2vvhA1 ILE 100 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2vvhA1 ILE 100 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2vvhA1 CYS 101 H 0.07 0.65 0.41 -0.55 8.50 9.08 2vvhA1 CYS 101 HA -0.05 0.33 1.31 -0.75 4.58 5.41 2vvhA1 CYS 101 HB2 0.08 -0.06 0.06 -0.04 2.97 3.00 2vvhA1 CYS 101 HB3 -0.59 0.08 -0.04 -0.04 2.97 2.38 2vvhA1 ILE 102 H -0.15 0.65 0.46 -0.55 8.25 8.66 2vvhA1 ILE 102 HA -0.09 0.35 1.00 -0.75 4.18 4.68 2vvhA1 ILE 102 HB -0.03 0.06 0.21 -0.04 1.89 2.09 2vvhA1 ILE 102 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.41 2vvhA1 ILE 102 HG13 -0.02 0.00 0.19 -0.04 1.21 1.34 2vvhA1 ILE 102 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2vvhA1 ILE 102 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 2vvhA1 ALA 103 H 0.02 0.58 0.43 -0.55 8.40 8.88 2vvhA1 ALA 103 HA -0.02 0.27 0.94 -0.75 4.34 4.77 2vvhA1 ALA 103 HB3 0.18 -0.01 -0.01 -0.04 1.41 1.53 2vvhA1 ARG 104 H -0.10 0.55 0.46 -0.55 8.46 8.82 2vvhA1 ARG 104 HA -0.30 0.31 0.97 -0.75 4.34 4.57 2vvhA1 ARG 104 HB2 -0.13 -0.08 0.13 -0.04 1.90 1.78 2vvhA1 ARG 104 HB3 -0.20 0.03 0.11 -0.04 1.80 1.71 2vvhA1 ARG 104 HG2 -0.04 0.06 0.15 -0.04 1.67 1.79 2vvhA1 ARG 104 HG3 -0.03 -0.08 -0.28 -0.04 1.67 1.24 2vvhA1 ARG 104 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 2vvhA1 ARG 104 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.13 2vvhA1 ASN 105 H -1.03 0.53 0.36 -0.55 8.53 7.85 2vvhA1 ASN 105 HA -0.50 0.34 0.77 -0.75 4.76 4.61 2vvhA1 ASN 105 HB2 -1.39 0.08 -0.13 -0.04 2.88 1.39 2vvhA1 ASN 105 HB3 -2.03 -0.10 0.05 -0.04 2.79 0.68 2vvhA1 ASN 105 HD21 0.07 -0.01 -0.22 -0.04 7.03 6.83 2vvhA1 ASN 105 HD22 0.25 0.06 -0.24 -0.04 7.74 7.76 2vvhA1 ASP 106 H -0.23 0.54 0.29 -0.55 8.40 8.45 2vvhA1 ASP 106 HA -0.21 0.10 1.04 -0.75 4.63 4.80 2vvhA1 ASP 106 HB2 -0.08 -0.05 0.25 -0.04 2.71 2.79 2vvhA1 ASP 106 HB3 -0.07 0.05 0.06 -0.04 2.70 2.70 2vvhA1 ILE 107 H -0.21 0.68 0.39 -0.55 8.25 8.55 2vvhA1 ILE 107 HA 0.05 0.38 1.09 -0.75 4.18 4.95 2vvhA1 ILE 107 HB -0.30 -0.05 0.17 -0.04 1.89 1.67 2vvhA1 ILE 107 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.32 2vvhA1 ILE 107 HG13 -0.28 -0.14 -0.36 -0.04 1.21 0.39 2vvhA1 ILE 107 HG23 0.30 -0.00 -0.10 -0.04 0.93 1.09 2vvhA1 ILE 107 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.43 2vvhA1 THR 108 H 0.25 0.55 0.44 -0.55 8.28 8.96 2vvhA1 THR 108 HA 0.25 0.28 0.90 -0.75 4.39 5.07 2vvhA1 THR 108 HB 0.15 -0.01 0.16 -0.04 4.32 4.58 2vvhA1 THR 108 HG23 0.06 0.03 -0.08 -0.04 1.22 1.18 2vvhA1 MET 109 H 0.26 0.36 0.23 -0.55 8.47 8.78 2vvhA1 MET 109 HA 0.20 0.27 1.03 -0.75 4.52 5.27 2vvhA1 MET 109 HB2 0.37 -0.05 -0.25 -0.04 2.15 2.19 2vvhA1 MET 109 HB3 0.25 0.08 0.08 -0.04 2.03 2.41 2vvhA1 MET 109 HG2 -0.18 -0.03 -0.21 -0.04 2.63 2.17 2vvhA1 MET 109 HG3 -0.80 -0.03 -0.20 -0.04 2.56 1.49 2vvhA1 MET 109 HE3 0.03 -0.04 -0.01 -0.04 2.10 2.03 2vvhA1 GLU 110 H 0.18 0.64 0.22 -0.55 8.60 9.10 2vvhA1 GLU 110 HA 0.07 0.00 0.64 -0.75 4.29 4.25 2vvhA1 GLU 110 HB2 0.31 0.00 0.11 -0.04 2.09 2.48 2vvhA1 GLU 110 HB3 0.08 0.00 0.06 -0.04 1.99 2.08 2vvhA1 GLU 110 HG2 0.02 0.06 0.09 -0.04 2.34 2.47 2vvhA1 GLU 110 HG3 0.07 -0.02 -0.44 -0.04 2.34 1.90 2vvhA1 GLY 111 H 0.02 0.21 0.10 -0.55 8.43 8.21 2vvhA1 GLY 111 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 2vvhA1 GLY 111 HA3 0.00 -0.00 0.52 -0.51 4.01 4.02 2vvhA1 ASP 112 H -0.04 0.12 0.27 -0.55 8.40 8.20 2vvhA1 ASP 112 HA -0.15 0.26 0.81 -0.75 4.63 4.79 2vvhA1 ASP 112 HB2 -0.06 0.10 0.31 -0.04 2.71 3.02 2vvhA1 ASP 112 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.73 2vvhA1 THR 113 H -0.14 0.42 -0.23 -0.55 8.28 7.79 2vvhA1 THR 113 HA -0.23 0.27 1.05 -0.75 4.39 4.73 2vvhA1 THR 113 HB -0.15 0.03 0.11 -0.04 4.32 4.27 2vvhA1 THR 113 HG23 -0.61 -0.01 -0.25 -0.04 1.22 0.31 2vvhA1 PHE 114 H -0.11 0.69 0.38 -0.55 8.34 8.75 2vvhA1 PHE 114 HA -0.01 0.26 1.08 -0.75 4.62 5.20 2vvhA1 PHE 114 HB2 0.04 -0.05 0.16 -0.04 3.15 3.26 2vvhA1 PHE 114 HB3 0.06 0.04 0.02 -0.04 3.06 3.14 2vvhA1 PHE 114 HD2 -0.01 0.09 -0.08 -0.04 7.28 7.23 2vvhA1 PHE 114 HE2 -1.34 -0.01 -0.15 -0.04 7.38 5.84 2vvhA1 PHE 114 HZ -0.65 -0.02 -0.13 -0.04 7.32 6.49 2vvhA1 TYR 115 H 0.35 0.68 0.30 -0.55 8.29 9.07 2vvhA1 TYR 115 HA 0.12 0.26 1.00 -0.75 4.56 5.19 2vvhA1 TYR 115 HB2 0.09 -0.05 0.04 -0.04 3.06 3.10 2vvhA1 TYR 115 HB3 0.06 -0.00 -0.02 -0.04 2.98 2.98 2vvhA1 TYR 115 HD2 0.06 0.00 -0.15 -0.04 7.15 7.02 2vvhA1 TYR 115 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 2vvhA1 ASN 116 H 0.17 0.36 0.30 -0.55 8.53 8.81 2vvhA1 ASN 116 HA 0.06 0.28 1.04 -0.75 4.76 5.38 2vvhA1 ASN 116 HB2 0.12 -0.11 0.23 -0.04 2.88 3.07 2vvhA1 ASN 116 HB3 0.06 0.03 -0.09 -0.04 2.79 2.75 2vvhA1 ASN 116 HD21 0.17 -0.04 -0.28 -0.04 7.03 6.84 2vvhA1 ASN 116 HD22 0.12 0.42 -0.11 -0.04 7.74 8.14 2vvhA1 LYS 117 H -0.02 0.60 0.30 -0.55 8.42 8.75 2vvhA1 LYS 117 HA 0.02 0.17 1.02 -0.75 4.32 4.77 2vvhA1 LYS 117 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 2vvhA1 LYS 117 HB3 -0.05 -0.05 0.31 -0.04 1.79 1.96 2vvhA1 LYS 117 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.26 2vvhA1 LYS 117 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2vvhA1 LYS 117 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 2vvhA1 LYS 117 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 2vvhA1 LYS 117 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2vvhA1 LYS 117 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2vvhA1 VAL 118 H 0.00 0.68 0.38 -0.55 8.24 8.75 2vvhA1 VAL 118 HA -0.17 0.37 1.09 -0.75 4.13 4.67 2vvhA1 VAL 118 HB 0.04 -0.13 0.04 -0.04 2.12 2.03 2vvhA1 VAL 118 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.81 2vvhA1 VAL 118 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 2vvhA1 ARG 119 H -0.11 0.53 0.46 -0.55 8.46 8.79 2vvhA1 ARG 119 HA -0.05 0.41 1.03 -0.75 4.34 4.97 2vvhA1 ARG 119 HB2 -0.01 -0.07 0.15 -0.04 1.90 1.93 2vvhA1 ARG 119 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 2vvhA1 ARG 119 HG2 -0.03 -0.03 -0.30 -0.04 1.67 1.26 2vvhA1 ARG 119 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.58 2vvhA1 ARG 119 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 2vvhA1 ARG 119 HD3 -0.03 0.18 0.28 -0.04 3.22 3.60 2vvhA1 PHE 120 H -0.18 0.43 0.34 -0.55 8.34 8.39 2vvhA1 PHE 120 HA -0.00 0.27 1.05 -0.75 4.62 5.19 2vvhA1 PHE 120 HB2 -0.02 0.02 -0.27 -0.04 3.15 2.84 2vvhA1 PHE 120 HB3 0.04 -0.07 -0.04 -0.04 3.06 2.95 2vvhA1 PHE 120 HD2 0.07 -0.03 -0.31 -0.04 7.28 6.97 2vvhA1 PHE 120 HE2 0.05 -0.03 -0.21 -0.04 7.38 7.15 2vvhA1 PHE 120 HZ 0.18 0.02 -0.24 -0.04 7.32 7.24 2vvhA1 HIS 121 H -0.24 0.78 0.40 -0.55 8.41 8.81 2vvhA1 HIS 121 HA 0.09 0.28 1.14 -0.75 4.63 5.40 2vvhA1 HIS 121 HB2 -0.06 -0.02 0.18 -0.04 3.26 3.31 2vvhA1 HIS 121 HB3 -0.01 0.01 0.07 -0.04 3.20 3.23 2vvhA1 HIS 121 HD2 -0.04 0.02 -0.18 -0.04 6.97 6.73 2vvhA1 HIS 121 HE1 0.00 0.01 -0.07 -0.04 7.75 7.64 2vvhA1 GLY 122 H 0.19 0.64 0.54 -0.55 8.43 9.25 2vvhA1 GLY 122 HA2 0.08 0.38 1.23 -0.51 4.01 5.19 2vvhA1 GLY 122 HA3 0.30 -0.06 0.34 -0.51 4.01 4.08 2vvhA1 VAL 123 H -0.06 0.76 0.46 -0.55 8.24 8.85 2vvhA1 VAL 123 HA 0.06 0.04 1.01 -0.75 4.13 4.49 2vvhA1 VAL 123 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 2vvhA1 VAL 123 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 2vvhA1 VAL 123 HG23 -0.04 0.05 -0.01 -0.04 0.95 0.90 2vvhA1 ASN 124 H 0.00 0.16 0.18 -0.55 8.53 8.33 2vvhA1 ASN 124 HA -0.02 0.05 0.28 -0.75 4.76 4.32 2vvhA1 ASN 124 HB2 -0.13 0.22 -0.19 -0.04 2.88 2.75 2vvhA1 ASN 124 HB3 -0.07 0.04 0.10 -0.04 2.79 2.82 2vvhA1 ASN 124 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 2vvhA1 ASN 124 HD22 -0.04 0.11 -0.00 -0.04 7.74 7.76 2vvhA1 PHE 125 H 0.07 -0.00 -0.31 -0.55 8.34 7.55 2vvhA1 PHE 125 HA -0.00 0.11 0.67 -0.75 4.62 4.64 2vvhA1 PHE 125 HB2 -0.04 0.00 -0.01 -0.04 3.15 3.06 2vvhA1 PHE 125 HB3 -0.06 0.00 -0.09 -0.04 3.06 2.88 2vvhA1 PHE 125 HD2 -0.08 -0.03 -0.11 -0.04 7.28 7.02 2vvhA1 PHE 125 HE2 -0.44 -0.01 -0.12 -0.04 7.38 6.77 2vvhA1 PHE 125 HZ -0.23 0.05 -0.20 -0.04 7.32 6.90 2vvhA1 PRO 126 HA 0.05 0.12 0.53 -0.51 4.44 4.62 2vvhA1 PRO 126 HB2 0.02 -0.10 0.02 -0.04 2.28 2.18 2vvhA1 PRO 126 HB3 0.03 0.14 0.12 -0.04 2.02 2.27 2vvhA1 PRO 126 HG2 0.04 -0.15 0.13 -0.04 2.03 2.01 2vvhA1 PRO 126 HG3 0.05 0.17 0.13 -0.04 2.03 2.35 2vvhA1 PRO 126 HD2 0.18 -0.09 0.24 -0.04 3.68 3.97 2vvhA1 PRO 126 HD3 0.06 0.44 0.26 -0.04 3.65 4.37 2vvhA1 ALA 127 H 0.03 0.18 0.18 -0.55 8.40 8.23 2vvhA1 ALA 127 HA 0.02 0.12 0.34 -0.75 4.34 4.06 2vvhA1 ALA 127 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2vvhA1 ASN 128 H 0.00 -0.01 -0.28 -0.55 8.53 7.69 2vvhA1 ASN 128 HA -0.02 0.23 0.61 -0.75 4.76 4.83 2vvhA1 ASN 128 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 2vvhA1 ASN 128 HB3 -0.01 0.00 0.01 -0.04 2.79 2.76 2vvhA1 ASN 128 HD21 0.00 0.00 -0.04 -0.04 7.03 6.96 2vvhA1 ASN 128 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2vvhA1 GLY 129 H -0.02 0.34 -0.40 -0.55 8.43 7.80 2vvhA1 GLY 129 HA2 -0.09 0.15 0.46 -0.51 4.01 4.02 2vvhA1 GLY 129 HA3 -0.06 -0.02 0.30 -0.51 4.01 3.72 2vvhA1 PRO 130 HA -0.19 0.17 0.27 -0.51 4.44 4.18 2vvhA1 PRO 130 HB2 -0.39 -0.02 -0.14 -0.04 2.28 1.70 2vvhA1 PRO 130 HB3 -0.28 0.13 0.01 -0.04 2.02 1.84 2vvhA1 PRO 130 HG2 -1.41 -0.03 0.01 -0.04 2.03 0.56 2vvhA1 PRO 130 HG3 -0.82 0.10 0.01 -0.04 2.03 1.29 2vvhA1 PRO 130 HD2 -0.38 0.05 0.20 -0.04 3.68 3.52 2vvhA1 PRO 130 HD3 -0.26 0.23 0.17 -0.04 3.65 3.75 2vvhA1 VAL 131 H -0.29 0.11 -0.30 -0.55 8.24 7.22 2vvhA1 VAL 131 HA -0.27 0.04 0.56 -0.75 4.13 3.70 2vvhA1 VAL 131 HB -0.43 0.01 0.04 -0.04 2.12 1.70 2vvhA1 VAL 131 HG13 -0.87 0.03 -0.16 -0.04 0.97 -0.07 2vvhA1 VAL 131 HG23 -0.40 0.00 -0.06 -0.04 0.95 0.45 2vvhA1 MET 132 H -0.14 0.13 -0.12 -0.55 8.47 7.80 2vvhA1 MET 132 HA -0.08 0.17 0.53 -0.75 4.52 4.39 2vvhA1 MET 132 HB2 -0.04 0.15 0.02 -0.04 2.15 2.24 2vvhA1 MET 132 HB3 -0.03 0.07 0.08 -0.04 2.03 2.11 2vvhA1 MET 132 HG2 0.01 -0.12 -0.20 -0.04 2.63 2.28 2vvhA1 MET 132 HG3 0.04 0.02 -0.22 -0.04 2.56 2.36 2vvhA1 MET 132 HE3 0.04 0.05 -0.08 -0.04 2.10 2.07 2vvhA1 GLN 133 H -0.12 0.21 -0.38 -0.55 8.47 7.63 2vvhA1 GLN 133 HA -0.07 0.18 0.62 -0.75 4.36 4.34 2vvhA1 GLN 133 HB2 -0.11 -0.06 -0.13 -0.04 2.15 1.82 2vvhA1 GLN 133 HB3 -0.08 -0.05 -0.04 -0.04 2.02 1.81 2vvhA1 GLN 133 HG2 -0.06 0.09 -0.18 -0.04 2.40 2.21 2vvhA1 GLN 133 HG3 -0.06 -0.00 -0.14 -0.04 2.39 2.14 2vvhA1 GLN 133 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.80 2vvhA1 GLN 133 HE22 -0.03 0.35 0.03 -0.04 7.69 8.00 2vvhA1 LYS 134 H -0.14 0.15 -0.58 -0.55 8.42 7.29 2vvhA1 LYS 134 HA -0.18 -0.14 0.33 -0.75 4.32 3.58 2vvhA1 LYS 134 HB2 -0.10 0.18 -0.08 -0.04 1.87 1.83 2vvhA1 LYS 134 HB3 -0.16 -0.07 0.12 -0.04 1.79 1.65 2vvhA1 LYS 134 HG2 -0.21 -0.16 -0.40 -0.04 1.46 0.65 2vvhA1 LYS 134 HG3 -0.14 0.18 -0.40 -0.04 1.46 1.06 2vvhA1 LYS 134 HD2 -0.10 -0.02 -0.12 -0.04 1.69 1.42 2vvhA1 LYS 134 HD3 -0.19 -0.07 -0.15 -0.04 1.68 1.23 2vvhA1 LYS 134 HE2 -0.22 -0.02 -0.42 -0.04 2.99 2.29 2vvhA1 LYS 134 HE3 -0.12 0.08 -0.19 -0.04 2.99 2.72 2vvhA1 LYS 135 H -0.16 0.52 0.05 -0.55 8.42 8.28 2vvhA1 LYS 135 HA -0.09 0.27 0.80 -0.75 4.32 4.54 2vvhA1 LYS 135 HB2 -0.14 -0.09 0.04 -0.04 1.87 1.64 2vvhA1 LYS 135 HB3 -0.10 -0.09 0.17 -0.04 1.79 1.72 2vvhA1 LYS 135 HG2 -0.07 0.03 -0.06 -0.04 1.46 1.31 2vvhA1 LYS 135 HG3 -0.09 0.14 -0.37 -0.04 1.46 1.10 2vvhA1 LYS 135 HD2 -0.10 -0.04 -0.13 -0.04 1.69 1.38 2vvhA1 LYS 135 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.49 2vvhA1 LYS 135 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2vvhA1 LYS 135 HE3 -0.06 0.07 -0.07 -0.04 2.99 2.90 2vvhA1 THR 136 H -0.16 0.05 -0.16 -0.55 8.28 7.46 2vvhA1 THR 136 HA -0.14 0.16 0.63 -0.75 4.39 4.29 2vvhA1 THR 136 HB -0.22 0.02 -0.06 -0.04 4.32 4.01 2vvhA1 THR 136 HG23 -0.18 0.01 -0.16 -0.04 1.22 0.85 2vvhA1 LEU 137 H -0.11 0.74 0.33 -0.55 8.37 8.78 2vvhA1 LEU 137 HA -0.03 0.21 0.93 -0.75 4.35 4.70 2vvhA1 LEU 137 HB2 -0.05 0.01 -0.07 -0.04 1.64 1.49 2vvhA1 LEU 137 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.52 2vvhA1 LEU 137 HG -0.06 -0.05 -0.45 -0.04 1.64 1.04 2vvhA1 LEU 137 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2vvhA1 LEU 137 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 2vvhA1 LYS 138 H -0.09 0.27 0.28 -0.55 8.42 8.32 2vvhA1 LYS 138 HA -0.00 0.02 0.45 -0.75 4.32 4.03 2vvhA1 LYS 138 HB2 0.12 0.15 0.14 -0.04 1.87 2.24 2vvhA1 LYS 138 HB3 0.06 0.18 -0.02 -0.04 1.79 1.97 2vvhA1 LYS 138 HG2 0.03 -0.11 -0.20 -0.04 1.46 1.14 2vvhA1 LYS 138 HG3 0.08 -0.06 -0.28 -0.04 1.46 1.15 2vvhA1 LYS 138 HD2 0.07 0.02 -0.06 -0.04 1.69 1.69 2vvhA1 LYS 138 HD3 0.07 -0.04 -0.08 -0.04 1.68 1.59 2vvhA1 LYS 138 HE2 0.13 -0.03 -0.09 -0.04 2.99 2.96 2vvhA1 LYS 138 HE3 0.13 0.14 0.02 -0.04 2.99 3.25 2vvhA1 TRP 139 H 0.24 0.14 0.14 -0.55 7.97 7.95 2vvhA1 TRP 139 HA 0.10 0.10 0.91 -0.75 4.62 4.98 2vvhA1 TRP 139 HB2 0.07 -0.01 0.11 -0.04 3.23 3.36 2vvhA1 TRP 139 HB3 0.05 0.16 0.01 -0.04 3.23 3.41 2vvhA1 TRP 139 HD1 0.09 -0.02 -0.05 -0.04 7.22 7.20 2vvhA1 TRP 139 HE1 0.10 0.35 -0.01 -0.04 10.20 10.60 2vvhA1 TRP 139 HE3 0.05 0.08 -0.20 -0.04 7.59 7.48 2vvhA1 TRP 139 HZ2 0.23 0.04 -0.17 -0.04 7.44 7.50 2vvhA1 TRP 139 HZ3 -0.02 -0.03 -0.28 -0.04 7.13 6.77 2vvhA1 TRP 139 HH2 0.07 -0.02 -0.20 -0.04 7.19 7.01 2vvhA1 GLU 140 H 0.32 0.61 0.34 -0.55 8.60 9.34 2vvhA1 GLU 140 HA 0.18 0.10 0.71 -0.75 4.29 4.53 2vvhA1 GLU 140 HB2 0.18 -0.04 0.13 -0.04 2.09 2.31 2vvhA1 GLU 140 HB3 0.13 0.08 0.13 -0.04 1.99 2.29 2vvhA1 GLU 140 HG2 0.28 -0.06 -0.03 -0.04 2.34 2.49 2vvhA1 GLU 140 HG3 0.22 -0.03 -0.04 -0.04 2.34 2.45 2vvhA1 PRO 141 HA 0.10 0.08 0.70 -0.51 4.44 4.81 2vvhA1 PRO 141 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 2vvhA1 PRO 141 HB3 0.07 0.00 0.21 -0.04 2.02 2.26 2vvhA1 PRO 141 HG2 0.07 0.01 0.13 -0.04 2.03 2.19 2vvhA1 PRO 141 HG3 0.07 0.03 0.11 -0.04 2.03 2.20 2vvhA1 PRO 141 HD2 0.11 0.04 0.27 -0.04 3.68 4.07 2vvhA1 PRO 141 HD3 0.12 0.14 0.21 -0.04 3.65 4.07 2vvhA1 SER 142 H 0.08 0.43 0.38 -0.55 8.46 8.80 2vvhA1 SER 142 HA 0.04 0.21 0.95 -0.75 4.49 4.94 2vvhA1 SER 142 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 2vvhA1 SER 142 HB3 0.01 0.07 -0.13 -0.04 3.93 3.84 2vvhA1 THR 143 H 0.03 0.25 0.18 -0.55 8.28 8.19 2vvhA1 THR 143 HA 0.05 0.24 0.89 -0.75 4.39 4.82 2vvhA1 THR 143 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 2vvhA1 THR 143 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 2vvhA1 GLU 144 H 0.06 0.88 0.28 -0.55 8.60 9.27 2vvhA1 GLU 144 HA -0.02 0.16 0.74 -0.75 4.29 4.41 2vvhA1 GLU 144 HB2 0.09 -0.01 -0.04 -0.04 2.09 2.08 2vvhA1 GLU 144 HB3 0.08 0.01 0.13 -0.04 1.99 2.17 2vvhA1 GLU 144 HG2 -0.03 -0.01 -0.35 -0.04 2.34 1.90 2vvhA1 GLU 144 HG3 -0.03 -0.00 -0.26 -0.04 2.34 2.01 2vvhA1 LYS 145 H -0.04 0.72 0.38 -0.55 8.42 8.93 2vvhA1 LYS 145 HA -0.21 0.16 0.97 -0.75 4.32 4.49 2vvhA1 LYS 145 HB2 0.01 0.07 0.30 -0.04 1.87 2.20 2vvhA1 LYS 145 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 2vvhA1 LYS 145 HG2 0.08 -0.03 0.02 -0.04 1.46 1.49 2vvhA1 LYS 145 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 2vvhA1 LYS 145 HD2 -0.02 -0.07 -0.43 -0.04 1.69 1.12 2vvhA1 LYS 145 HD3 0.01 0.03 0.06 -0.04 1.68 1.73 2vvhA1 LYS 145 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 2vvhA1 LYS 145 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2vvhA1 MET 146 H -0.52 0.73 0.42 -0.55 8.47 8.56 2vvhA1 MET 146 HA -0.20 0.30 0.87 -0.75 4.52 4.74 2vvhA1 MET 146 HB2 -1.13 0.01 0.13 -0.04 2.15 1.12 2vvhA1 MET 146 HB3 -0.44 -0.01 -0.06 -0.04 2.03 1.49 2vvhA1 MET 146 HG2 -0.29 -0.03 -0.25 -0.04 2.63 2.02 2vvhA1 MET 146 HG3 -0.38 -0.01 -0.18 -0.04 2.56 1.95 2vvhA1 MET 146 HE3 -0.05 -0.01 -0.17 -0.04 2.10 1.83 2vvhA1 TYR 147 H -0.31 0.75 0.48 -0.55 8.29 8.65 2vvhA1 TYR 147 HA -0.09 0.05 0.61 -0.75 4.56 4.39 2vvhA1 TYR 147 HB2 0.14 -0.03 0.10 -0.04 3.06 3.23 2vvhA1 TYR 147 HB3 -0.04 0.03 -0.17 -0.04 2.98 2.76 2vvhA1 TYR 147 HD2 -0.05 0.09 -0.27 -0.04 7.15 6.88 2vvhA1 TYR 147 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 2vvhA1 VAL 148 H 0.14 0.13 0.14 -0.55 8.24 8.09 2vvhA1 VAL 148 HA -0.13 0.26 0.75 -0.75 4.13 4.27 2vvhA1 VAL 148 HB 0.04 -0.03 0.10 -0.04 2.12 2.19 2vvhA1 VAL 148 HG13 -0.02 -0.03 -0.27 -0.04 0.97 0.61 2vvhA1 VAL 148 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 2vvhA1 ARG 149 H -0.11 0.78 0.24 -0.55 8.46 8.82 2vvhA1 ARG 149 HA 0.06 0.07 0.68 -0.75 4.34 4.40 2vvhA1 ARG 149 HB2 0.19 0.05 -0.06 -0.04 1.90 2.04 2vvhA1 ARG 149 HB3 -0.06 0.06 0.06 -0.04 1.80 1.82 2vvhA1 ARG 149 HG2 0.07 0.00 -0.05 -0.04 1.67 1.66 2vvhA1 ARG 149 HG3 0.02 0.02 -0.26 -0.04 1.67 1.41 2vvhA1 ARG 149 HD2 0.05 0.00 -0.01 -0.04 3.22 3.22 2vvhA1 ARG 149 HD3 0.06 -0.13 0.10 -0.04 3.22 3.20 2vvhA1 ASP 150 H 0.02 0.16 0.09 -0.55 8.40 8.13 2vvhA1 ASP 150 HA 0.01 0.03 0.33 -0.75 4.63 4.25 2vvhA1 ASP 150 HB2 0.01 -0.03 -0.03 -0.04 2.71 2.62 2vvhA1 ASP 150 HB3 -0.00 0.13 0.12 -0.04 2.70 2.91 2vvhA1 GLY 151 H -0.00 0.03 -0.22 -0.55 8.43 7.69 2vvhA1 GLY 151 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 2vvhA1 GLY 151 HA3 -0.01 0.08 0.29 -0.51 4.01 3.87 2vvhA1 VAL 152 H -0.05 0.31 -0.53 -0.55 8.24 7.42 2vvhA1 VAL 152 HA -0.06 0.17 1.02 -0.75 4.13 4.50 2vvhA1 VAL 152 HB -0.04 0.11 0.07 -0.04 2.12 2.21 2vvhA1 VAL 152 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.82 2vvhA1 VAL 152 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 2vvhA1 LEU 153 H -0.21 0.23 0.23 -0.55 8.37 8.07 2vvhA1 LEU 153 HA -0.21 0.08 0.55 -0.75 4.35 4.01 2vvhA1 LEU 153 HB2 -0.65 0.00 0.11 -0.04 1.64 1.07 2vvhA1 LEU 153 HB3 -0.33 0.05 0.19 -0.04 1.64 1.51 2vvhA1 LEU 153 HG -0.04 -0.01 -0.26 -0.04 1.64 1.29 2vvhA1 LEU 153 HD13 -0.18 0.02 -0.09 -0.04 0.93 0.64 2vvhA1 LEU 153 HD23 -0.64 -0.01 -0.09 -0.04 0.89 0.12 2vvhA1 THR 154 H -0.29 0.60 0.47 -0.55 8.28 8.51 2vvhA1 THR 154 HA -0.13 0.31 1.13 -0.75 4.39 4.94 2vvhA1 THR 154 HB -1.03 -0.02 0.12 -0.04 4.32 3.35 2vvhA1 THR 154 HG23 -0.23 -0.02 -0.10 -0.04 1.22 0.83 2vvhA1 GLY 155 H -0.08 0.68 0.37 -0.55 8.43 8.85 2vvhA1 GLY 155 HA2 -0.04 0.39 0.97 -0.51 4.01 4.82 2vvhA1 GLY 155 HA3 0.08 -0.05 0.27 -0.51 4.01 3.80 2vvhA1 ASP 156 H 0.07 0.60 0.33 -0.55 8.40 8.85 2vvhA1 ASP 156 HA -0.03 0.37 1.15 -0.75 4.63 5.37 2vvhA1 ASP 156 HB2 0.13 -0.00 0.19 -0.04 2.71 2.99 2vvhA1 ASP 156 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 2vvhA1 ILE 157 H -0.08 0.64 0.38 -0.55 8.25 8.65 2vvhA1 ILE 157 HA -0.05 0.22 1.06 -0.75 4.18 4.66 2vvhA1 ILE 157 HB -0.17 -0.07 -0.01 -0.04 1.89 1.59 2vvhA1 ILE 157 HG12 -0.08 -0.00 -0.31 -0.04 1.49 1.05 2vvhA1 ILE 157 HG13 -0.13 0.00 -0.39 -0.04 1.21 0.65 2vvhA1 ILE 157 HG23 -0.09 0.06 -0.26 -0.04 0.93 0.60 2vvhA1 ILE 157 HD13 -0.29 0.00 -0.19 -0.04 0.88 0.37 2vvhA1 THR 158 H -0.03 0.24 0.18 -0.55 8.28 8.12 2vvhA1 THR 158 HA -0.03 0.10 0.85 -0.75 4.39 4.56 2vvhA1 THR 158 HB -0.01 -0.00 0.27 -0.04 4.32 4.54 2vvhA1 THR 158 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2vvhA1 MET 159 H -0.03 0.70 0.32 -0.55 8.47 8.90 2vvhA1 MET 159 HA 0.06 0.21 0.90 -0.75 4.52 4.93 2vvhA1 MET 159 HB2 0.01 0.05 0.02 -0.04 2.15 2.19 2vvhA1 MET 159 HB3 0.09 -0.04 0.00 -0.04 2.03 2.04 2vvhA1 MET 159 HG2 -0.19 0.03 -0.21 -0.04 2.63 2.22 2vvhA1 MET 159 HG3 -0.19 -0.01 -0.25 -0.04 2.56 2.07 2vvhA1 MET 159 HE3 -0.46 -0.00 -0.21 -0.04 2.10 1.38 2vvhA1 ALA 160 H 0.34 0.27 0.17 -0.55 8.40 8.63 2vvhA1 ALA 160 HA 0.20 0.19 0.75 -0.75 4.34 4.73 2vvhA1 ALA 160 HB3 0.16 0.02 -0.09 -0.04 1.41 1.46 2vvhA1 LEU 161 H 0.08 0.65 0.27 -0.55 8.37 8.83 2vvhA1 LEU 161 HA -0.16 0.23 1.06 -0.75 4.35 4.73 2vvhA1 LEU 161 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 2vvhA1 LEU 161 HB3 -0.21 0.04 -0.10 -0.04 1.64 1.32 2vvhA1 LEU 161 HG -1.79 -0.02 -0.15 -0.04 1.64 -0.36 2vvhA1 LEU 161 HD13 -0.21 -0.01 -0.18 -0.04 0.93 0.49 2vvhA1 LEU 161 HD23 -1.20 0.01 -0.32 -0.04 0.89 -0.65 2vvhA1 LEU 162 H -0.02 0.60 0.31 -0.55 8.37 8.72 2vvhA1 LEU 162 HA -0.51 0.20 0.78 -0.75 4.35 4.07 2vvhA1 LEU 162 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2vvhA1 LEU 162 HB3 -0.05 -0.12 0.16 -0.04 1.64 1.58 2vvhA1 LEU 162 HG -0.13 0.08 -0.17 -0.04 1.64 1.38 2vvhA1 LEU 162 HD13 -0.27 0.03 0.01 -0.04 0.93 0.66 2vvhA1 LEU 162 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.78 2vvhA1 LEU 163 H -0.24 0.74 0.23 -0.55 8.37 8.55 2vvhA1 LEU 163 HA -0.11 0.15 0.97 -0.75 4.35 4.60 2vvhA1 LEU 163 HB2 -0.09 -0.03 -0.11 -0.04 1.64 1.37 2vvhA1 LEU 163 HB3 -0.09 0.08 0.06 -0.04 1.64 1.64 2vvhA1 LEU 163 HG -0.03 0.04 -0.35 -0.04 1.64 1.26 2vvhA1 LEU 163 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.61 2vvhA1 LEU 163 HD23 -0.11 -0.03 -0.31 -0.04 0.89 0.40 2vvhA1 GLU 164 H -0.08 0.63 0.23 -0.55 8.60 8.83 2vvhA1 GLU 164 HA -0.04 -0.01 0.55 -0.75 4.29 4.04 2vvhA1 GLU 164 HB2 -0.05 0.01 0.16 -0.04 2.09 2.16 2vvhA1 GLU 164 HB3 -0.04 -0.01 0.04 -0.04 1.99 1.95 2vvhA1 GLU 164 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.25 2vvhA1 GLU 164 HG3 -0.05 0.10 -0.04 -0.04 2.34 2.31 2vvhA1 GLY 165 H -0.03 0.14 0.19 -0.55 8.43 8.18 2vvhA1 GLY 165 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 2vvhA1 GLY 165 HA3 -0.02 0.14 0.67 -0.51 4.01 4.28 2vvhA1 ASN 166 H -0.06 0.39 -0.10 -0.55 8.53 8.22 2vvhA1 ASN 166 HA -0.10 0.09 0.34 -0.75 4.76 4.34 2vvhA1 ASN 166 HB2 0.00 0.16 -0.11 -0.04 2.88 2.89 2vvhA1 ASN 166 HB3 0.02 -0.02 0.19 -0.04 2.79 2.93 2vvhA1 ASN 166 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 2vvhA1 ASN 166 HD22 0.00 0.04 -0.12 -0.04 7.74 7.62 2vvhA1 ALA 167 H -0.05 0.10 -0.46 -0.55 8.40 7.44 2vvhA1 ALA 167 HA 0.05 0.12 0.68 -0.75 4.34 4.43 2vvhA1 ALA 167 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2vvhA1 HIS 168 H 0.16 0.16 0.18 -0.55 8.41 8.36 2vvhA1 HIS 168 HA 0.07 0.33 0.99 -0.75 4.63 5.26 2vvhA1 HIS 168 HB2 0.06 -0.02 0.03 -0.04 3.26 3.29 2vvhA1 HIS 168 HB3 0.07 -0.05 -0.06 -0.04 3.20 3.12 2vvhA1 HIS 168 HD2 0.07 -0.07 -0.43 -0.04 6.97 6.49 2vvhA1 HIS 168 HE1 0.04 0.03 -0.06 -0.04 7.75 7.71 2vvhA1 TYR 169 H 0.23 0.58 0.23 -0.55 8.29 8.77 2vvhA1 TYR 169 HA 0.09 0.10 0.83 -0.75 4.56 4.82 2vvhA1 TYR 169 HB2 0.01 0.05 -0.12 -0.04 3.06 2.96 2vvhA1 TYR 169 HB3 -0.00 0.00 0.10 -0.04 2.98 3.04 2vvhA1 TYR 169 HD2 0.03 0.03 -0.01 -0.04 7.15 7.16 2vvhA1 TYR 169 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.69 2vvhA1 ARG 170 H 0.05 0.13 0.19 -0.55 8.46 8.27 2vvhA1 ARG 170 HA 0.04 0.25 0.69 -0.75 4.34 4.56 2vvhA1 ARG 170 HB2 0.02 -0.06 0.17 -0.04 1.90 1.98 2vvhA1 ARG 170 HB3 -0.01 0.07 0.02 -0.04 1.80 1.84 2vvhA1 ARG 170 HG2 0.08 -0.09 -0.12 -0.04 1.67 1.49 2vvhA1 ARG 170 HG3 0.04 0.01 -0.00 -0.04 1.67 1.68 2vvhA1 ARG 170 HD2 0.04 0.29 0.01 -0.04 3.22 3.52 2vvhA1 ARG 170 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 2vvhA1 CYS 171 H 0.01 0.74 0.28 -0.55 8.50 8.98 2vvhA1 CYS 171 HA -0.31 0.25 0.78 -0.75 4.58 4.55 2vvhA1 CYS 171 HB2 -0.38 -0.03 -0.24 -0.04 2.97 2.28 2vvhA1 CYS 171 HB3 0.14 -0.05 -0.09 -0.04 2.97 2.93 2vvhA1 ASP 172 H -0.20 0.69 0.30 -0.55 8.40 8.64 2vvhA1 ASP 172 HA -0.11 0.28 1.18 -0.75 4.63 5.23 2vvhA1 ASP 172 HB2 -0.09 0.00 0.22 -0.04 2.71 2.79 2vvhA1 ASP 172 HB3 -0.07 0.03 0.05 -0.04 2.70 2.66 2vvhA1 SER 173 H -0.14 0.58 0.39 -0.55 8.46 8.75 2vvhA1 SER 173 HA -0.17 0.40 1.10 -0.75 4.49 5.07 2vvhA1 SER 173 HB2 -0.27 -0.04 -0.06 -0.04 3.95 3.55 2vvhA1 SER 173 HB3 -0.22 -0.06 0.12 -0.04 3.93 3.73 2vvhA1 ARG 174 H -0.12 0.48 0.37 -0.55 8.46 8.64 2vvhA1 ARG 174 HA -0.09 0.33 0.84 -0.75 4.34 4.66 2vvhA1 ARG 174 HB2 -0.04 -0.00 0.09 -0.04 1.90 1.91 2vvhA1 ARG 174 HB3 -0.07 -0.07 0.16 -0.04 1.80 1.79 2vvhA1 ARG 174 HG2 -0.08 -0.04 -0.38 -0.04 1.67 1.12 2vvhA1 ARG 174 HG3 -0.08 0.07 -0.08 -0.04 1.67 1.54 2vvhA1 ARG 174 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2vvhA1 ARG 174 HD3 -0.04 0.01 -0.11 -0.04 3.22 3.05 2vvhA1 THR 175 H -0.17 0.70 0.34 -0.55 8.28 8.60 2vvhA1 THR 175 HA -0.23 0.36 1.25 -0.75 4.39 5.01 2vvhA1 THR 175 HB -0.53 -0.09 0.07 -0.04 4.32 3.73 2vvhA1 THR 175 HG23 -0.89 0.02 -0.15 -0.04 1.22 0.16 2vvhA1 THR 176 H -0.16 0.58 0.39 -0.55 8.28 8.54 2vvhA1 THR 176 HA -0.14 0.30 1.08 -0.75 4.39 4.88 2vvhA1 THR 176 HB -0.03 0.05 0.01 -0.04 4.32 4.31 2vvhA1 THR 176 HG23 -0.08 -0.00 -0.10 -0.04 1.22 1.00 2vvhA1 TYR 177 H 0.12 0.80 0.31 -0.55 8.29 8.97 2vvhA1 TYR 177 HA 0.37 0.21 1.02 -0.75 4.56 5.40 2vvhA1 TYR 177 HB2 0.03 -0.03 0.05 -0.04 3.06 3.08 2vvhA1 TYR 177 HB3 0.41 -0.03 -0.08 -0.04 2.98 3.23 2vvhA1 TYR 177 HD2 0.36 0.05 -0.25 -0.04 7.15 7.27 2vvhA1 TYR 177 HE2 -0.14 -0.01 -0.17 -0.04 6.85 6.49 2vvhA1 LYS 178 H 0.43 0.65 0.32 -0.55 8.42 9.27 2vvhA1 LYS 178 HA 0.24 0.12 1.01 -0.75 4.32 4.94 2vvhA1 LYS 178 HB2 0.13 -0.06 0.11 -0.04 1.87 2.02 2vvhA1 LYS 178 HB3 0.11 0.12 0.01 -0.04 1.79 1.98 2vvhA1 LYS 178 HG2 0.07 0.06 -0.05 -0.04 1.46 1.51 2vvhA1 LYS 178 HG3 0.10 -0.08 -0.52 -0.04 1.46 0.92 2vvhA1 LYS 178 HD2 0.05 -0.04 -0.09 -0.04 1.69 1.57 2vvhA1 LYS 178 HD3 0.04 0.03 -0.05 -0.04 1.68 1.66 2vvhA1 LYS 178 HE2 0.02 0.04 -0.07 -0.04 2.99 2.95 2vvhA1 LYS 178 HE3 0.03 -0.04 -0.12 -0.04 2.99 2.81 2vvhA1 ALA 179 H 0.28 0.13 0.14 -0.55 8.40 8.40 2vvhA1 ALA 179 HA 0.02 0.06 0.73 -0.75 4.34 4.40 2vvhA1 ALA 179 HB3 -0.30 0.01 0.12 -0.04 1.41 1.20 2vvhA1 LYS 180 H -0.04 0.63 0.39 -0.55 8.42 8.84 2vvhA1 LYS 180 HA 0.00 0.06 0.52 -0.75 4.32 4.15 2vvhA1 LYS 180 HB2 -0.05 0.06 -0.03 -0.04 1.87 1.82 2vvhA1 LYS 180 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.62 2vvhA1 LYS 180 HG2 -0.01 -0.06 -0.07 -0.04 1.46 1.28 2vvhA1 LYS 180 HG3 -0.01 -0.07 -0.23 -0.04 1.46 1.11 2vvhA1 LYS 180 HD2 -0.03 0.30 -0.22 -0.04 1.69 1.70 2vvhA1 LYS 180 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.50 2vvhA1 LYS 180 HE2 -0.03 -0.13 -0.12 -0.04 2.99 2.66 2vvhA1 LYS 180 HE3 -0.05 -0.06 -0.12 -0.04 2.99 2.72 2vvhA1 GLU 181 H -0.07 0.10 0.04 -0.55 8.60 8.12 2vvhA1 GLU 181 HA -0.03 0.03 0.55 -0.75 4.29 4.09 2vvhA1 GLU 181 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.05 2vvhA1 GLU 181 HB3 -0.08 0.02 0.04 -0.04 1.99 1.92 2vvhA1 GLU 181 HG2 -0.03 0.26 -0.03 -0.04 2.34 2.49 2vvhA1 GLU 181 HG3 -0.03 -0.07 0.07 -0.04 2.34 2.27 2vvhA1 LYS 182 H -0.02 0.08 0.16 -0.55 8.42 8.08 2vvhA1 LYS 182 HA -0.01 0.09 0.57 -0.75 4.32 4.22 2vvhA1 LYS 182 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.93 2vvhA1 LYS 182 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 2vvhA1 LYS 182 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 2vvhA1 LYS 182 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 2vvhA1 LYS 182 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 2vvhA1 LYS 182 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2vvhA1 LYS 182 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 2vvhA1 LYS 182 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 2vvhA1 GLY 183 H -0.00 0.14 0.13 -0.55 8.43 8.16 2vvhA1 GLY 183 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.74 2vvhA1 GLY 183 HA3 -0.01 0.07 0.23 -0.51 4.01 3.79 2vvhA1 VAL 184 H -0.04 0.17 -0.30 -0.55 8.24 7.51 2vvhA1 VAL 184 HA -0.09 0.08 0.59 -0.75 4.13 3.96 2vvhA1 VAL 184 HB -0.23 -0.06 0.04 -0.04 2.12 1.83 2vvhA1 VAL 184 HG13 -0.51 0.02 -0.20 -0.04 0.97 0.25 2vvhA1 VAL 184 HG23 -0.19 0.04 -0.10 -0.04 0.95 0.67 2vvhA1 LYS 185 H -0.04 0.12 0.11 -0.55 8.42 8.06 2vvhA1 LYS 185 HA 0.03 0.00 0.26 -0.75 4.32 3.86 2vvhA1 LYS 185 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 2vvhA1 LYS 185 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 2vvhA1 LYS 185 HG2 0.01 0.24 -0.17 -0.04 1.46 1.49 2vvhA1 LYS 185 HG3 0.00 -0.04 0.00 -0.04 1.46 1.38 2vvhA1 LYS 185 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 2vvhA1 LYS 185 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2vvhA1 LYS 185 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 2vvhA1 LYS 185 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.96 2vvhA1 LEU 186 H 0.03 0.07 0.14 -0.55 8.37 8.07 2vvhA1 LEU 186 HA -0.06 0.09 0.50 -0.75 4.35 4.13 2vvhA1 LEU 186 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.57 2vvhA1 LEU 186 HB3 -0.10 0.07 -0.01 -0.04 1.64 1.55 2vvhA1 LEU 186 HG 0.01 0.06 0.05 -0.04 1.64 1.73 2vvhA1 LEU 186 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 2vvhA1 LEU 186 HD23 -0.32 0.01 -0.02 -0.04 0.89 0.52 2vvhA1 PRO 187 HA -0.01 0.03 0.59 -0.51 4.44 4.54 2vvhA1 PRO 187 HB2 0.05 0.18 0.04 -0.04 2.28 2.50 2vvhA1 PRO 187 HB3 -0.08 0.13 0.09 -0.04 2.02 2.12 2vvhA1 PRO 187 HG2 0.02 0.04 -0.08 -0.04 2.03 1.96 2vvhA1 PRO 187 HG3 -0.05 -0.04 0.01 -0.04 2.03 1.91 2vvhA1 PRO 187 HD2 -0.28 0.02 0.15 -0.04 3.68 3.53 2vvhA1 PRO 187 HD3 -0.18 0.14 0.15 -0.04 3.65 3.72 2vvhA1 GLY 188 H 0.04 0.05 0.14 -0.55 8.43 8.11 2vvhA1 GLY 188 HA2 0.09 0.09 0.66 -0.51 4.01 4.34 2vvhA1 GLY 188 HA3 0.10 0.05 0.37 -0.51 4.01 4.01 2vvhA1 TYR 189 H 0.23 0.03 0.18 -0.55 8.29 8.18 2vvhA1 TYR 189 HA 0.07 0.00 0.62 -0.75 4.56 4.50 2vvhA1 TYR 189 HB2 0.04 0.00 0.22 -0.04 3.06 3.29 2vvhA1 TYR 189 HB3 0.04 0.00 0.14 -0.04 2.98 3.11 2vvhA1 TYR 189 HD2 0.03 -0.05 -0.07 -0.04 7.15 7.02 2vvhA1 TYR 189 HE2 -0.12 -0.02 -0.08 -0.04 6.85 6.59 2vvhA1 HIS 190 H -0.52 0.56 0.44 -0.55 8.41 8.35 2vvhA1 HIS 190 HA -0.00 0.08 0.48 -0.75 4.63 4.43 2vvhA1 HIS 190 HB2 -0.11 0.08 0.21 -0.04 3.26 3.41 2vvhA1 HIS 190 HB3 -0.01 0.09 -0.08 -0.04 3.20 3.15 2vvhA1 HIS 190 HD2 -0.19 0.12 -0.16 -0.04 6.97 6.69 2vvhA1 HIS 190 HE1 0.01 -0.05 -0.09 -0.04 7.75 7.57 2vvhA1 LEU 191 H -0.16 0.67 0.42 -0.55 8.37 8.75 2vvhA1 LEU 191 HA -0.26 0.32 1.09 -0.75 4.35 4.74 2vvhA1 LEU 191 HB2 -0.88 -0.05 0.04 -0.04 1.64 0.71 2vvhA1 LEU 191 HB3 -0.32 -0.01 -0.02 -0.04 1.64 1.25 2vvhA1 LEU 191 HG -0.06 0.06 -0.08 -0.04 1.64 1.51 2vvhA1 LEU 191 HD13 0.03 -0.03 -0.34 -0.04 0.93 0.55 2vvhA1 LEU 191 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.80 2vvhA1 VAL 192 H -0.16 0.65 0.31 -0.55 8.24 8.50 2vvhA1 VAL 192 HA -0.19 0.26 0.90 -0.75 4.13 4.34 2vvhA1 VAL 192 HB -0.13 -0.09 0.08 -0.04 2.12 1.93 2vvhA1 VAL 192 HG13 -0.47 0.02 -0.27 -0.04 0.97 0.21 2vvhA1 VAL 192 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 2vvhA1 ASP 193 H -0.04 0.62 0.28 -0.55 8.40 8.71 2vvhA1 ASP 193 HA -0.00 0.17 0.93 -0.75 4.63 4.98 2vvhA1 ASP 193 HB2 -0.08 -0.00 0.19 -0.04 2.71 2.77 2vvhA1 ASP 193 HB3 -0.06 0.04 0.04 -0.04 2.70 2.68 2vvhA1 HIS 194 H 0.06 0.73 0.44 -0.55 8.41 9.10 2vvhA1 HIS 194 HA -0.08 0.37 1.07 -0.75 4.63 5.25 2vvhA1 HIS 194 HB2 -0.07 -0.12 0.02 -0.04 3.26 3.05 2vvhA1 HIS 194 HB3 -0.07 -0.00 -0.05 -0.04 3.20 3.03 2vvhA1 HIS 194 HD2 -0.09 -0.04 -0.20 -0.04 6.97 6.58 2vvhA1 HIS 194 HE1 -0.13 0.01 -0.19 -0.04 7.75 7.40 2vvhA1 CYS 195 H 0.05 0.72 0.37 -0.55 8.50 9.10 2vvhA1 CYS 195 HA 0.11 0.00 0.22 -0.75 4.58 4.16 2vvhA1 CYS 195 HB2 0.13 0.00 0.11 -0.04 2.97 3.17 2vvhA1 CYS 195 HB3 0.08 0.06 0.18 -0.04 2.97 3.25 2vvhA1 ILE 196 H 0.16 0.32 0.09 -0.55 8.25 8.26 2vvhA1 ILE 196 HA 0.11 0.35 1.05 -0.75 4.18 4.94 2vvhA1 ILE 196 HB 0.04 0.02 -0.15 -0.04 1.89 1.76 2vvhA1 ILE 196 HG12 0.22 -0.09 -0.20 -0.04 1.49 1.37 2vvhA1 ILE 196 HG13 0.11 0.21 0.02 -0.04 1.21 1.51 2vvhA1 ILE 196 HG23 0.13 -0.03 -0.07 -0.04 0.93 0.92 2vvhA1 ILE 196 HD13 0.09 -0.01 -0.30 -0.04 0.88 0.62 2vvhA1 GLU 197 H 0.20 0.69 0.33 -0.55 8.60 9.27 2vvhA1 GLU 197 HA 0.19 0.11 0.90 -0.75 4.29 4.73 2vvhA1 GLU 197 HB2 0.19 0.02 -0.28 -0.04 2.09 1.99 2vvhA1 GLU 197 HB3 0.24 -0.04 -0.03 -0.04 1.99 2.13 2vvhA1 GLU 197 HG2 0.11 0.08 -0.51 -0.04 2.34 1.98 2vvhA1 GLU 197 HG3 0.12 0.03 -0.01 -0.04 2.34 2.43 2vvhA1 ILE 198 H 0.16 0.18 0.13 -0.55 8.25 8.17 2vvhA1 ILE 198 HA 0.12 0.15 0.93 -0.75 4.18 4.62 2vvhA1 ILE 198 HB 0.14 0.04 0.16 -0.04 1.89 2.19 2vvhA1 ILE 198 HG12 0.15 0.02 -0.06 -0.04 1.49 1.56 2vvhA1 ILE 198 HG13 0.21 -0.08 -0.07 -0.04 1.21 1.24 2vvhA1 ILE 198 HG23 0.10 0.01 -0.16 -0.04 0.93 0.84 2vvhA1 ILE 198 HD13 0.22 0.00 -0.11 -0.04 0.88 0.95 2vvhA1 LEU 199 H 0.07 0.51 0.29 -0.55 8.37 8.69 2vvhA1 LEU 199 HA 0.03 0.06 0.41 -0.75 4.35 4.10 2vvhA1 LEU 199 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2vvhA1 LEU 199 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2vvhA1 LEU 199 HG 0.09 0.05 -0.10 -0.04 1.64 1.64 2vvhA1 LEU 199 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 2vvhA1 LEU 199 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.68 2vvhA1 SER 200 H -0.00 0.32 0.19 -0.55 8.46 8.42 2vvhA1 SER 200 HA -0.11 0.17 0.50 -0.75 4.49 4.29 2vvhA1 SER 200 HB2 -0.14 0.00 0.06 -0.04 3.95 3.83 2vvhA1 SER 200 HB3 -0.08 0.14 -0.05 -0.04 3.93 3.90 2vvhA1 HIS 201 H -0.45 0.36 0.22 -0.55 8.41 8.01 2vvhA1 HIS 201 HA -0.25 0.18 0.69 -0.75 4.63 4.49 2vvhA1 HIS 201 HB2 -0.74 0.01 0.20 -0.04 3.26 2.70 2vvhA1 HIS 201 HB3 -0.40 -0.00 0.02 -0.04 3.20 2.77 2vvhA1 HIS 201 HD2 -0.16 -0.00 -0.20 -0.04 6.97 6.56 2vvhA1 HIS 201 HE1 -0.26 0.02 -0.06 -0.04 7.75 7.40 2vvhA1 ASP 202 H -0.16 0.35 0.30 -0.55 8.40 8.34 2vvhA1 ASP 202 HA -0.18 0.22 0.84 -0.75 4.63 4.75 2vvhA1 ASP 202 HB2 -0.09 -0.02 0.22 -0.04 2.71 2.78 2vvhA1 ASP 202 HB3 -0.10 0.09 0.15 -0.04 2.70 2.79 2vvhA1 LYS 203 H -0.08 0.15 0.17 -0.55 8.42 8.11 2vvhA1 LYS 203 HA -0.04 0.15 0.23 -0.75 4.32 3.91 2vvhA1 LYS 203 HB2 -0.05 -0.01 0.18 -0.04 1.87 1.95 2vvhA1 LYS 203 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2vvhA1 LYS 203 HG2 0.01 0.06 0.04 -0.04 1.46 1.52 2vvhA1 LYS 203 HG3 -0.02 0.01 0.07 -0.04 1.46 1.48 2vvhA1 LYS 203 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2vvhA1 LYS 203 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2vvhA1 LYS 203 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 2vvhA1 LYS 203 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 2vvhA1 ASP 204 H -0.02 -0.02 -0.11 -0.55 8.40 7.70 2vvhA1 ASP 204 HA 0.06 0.30 0.65 -0.75 4.63 4.89 2vvhA1 ASP 204 HB2 -0.00 -0.11 0.05 -0.04 2.71 2.61 2vvhA1 ASP 204 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 2vvhA1 TYR 205 H -0.11 0.46 -0.45 -0.55 8.29 7.64 2vvhA1 TYR 205 HA -0.18 0.07 0.26 -0.75 4.56 3.96 2vvhA1 TYR 205 HB2 -0.13 0.22 -0.01 -0.04 3.06 3.10 2vvhA1 TYR 205 HB3 -0.40 -0.07 0.17 -0.04 2.98 2.64 2vvhA1 TYR 205 HD2 -0.42 0.00 -0.14 -0.04 7.15 6.55 2vvhA1 TYR 205 HE2 -0.37 0.03 -0.03 -0.04 6.85 6.43 2vvhA1 ASN 206 H -0.03 -0.05 -0.28 -0.55 8.53 7.64 2vvhA1 ASN 206 HA 0.03 0.15 0.71 -0.75 4.76 4.89 2vvhA1 ASN 206 HB2 -0.02 -0.10 0.05 -0.04 2.88 2.78 2vvhA1 ASN 206 HB3 0.00 0.08 0.06 -0.04 2.79 2.89 2vvhA1 ASN 206 HD21 0.01 0.06 -0.06 -0.04 7.03 7.00 2vvhA1 ASN 206 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 2vvhA1 LYS 207 H -0.09 -0.03 -0.00 -0.55 8.42 7.74 2vvhA1 LYS 207 HA -0.07 0.47 0.96 -0.75 4.32 4.92 2vvhA1 LYS 207 HB2 -0.08 -0.17 0.12 -0.04 1.87 1.71 2vvhA1 LYS 207 HB3 -0.07 0.06 0.01 -0.04 1.79 1.75 2vvhA1 LYS 207 HG2 -0.03 0.13 0.05 -0.04 1.46 1.57 2vvhA1 LYS 207 HG3 -0.03 -0.09 -0.31 -0.04 1.46 0.98 2vvhA1 LYS 207 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 2vvhA1 LYS 207 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 2vvhA1 LYS 207 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2vvhA1 LYS 207 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2vvhA1 VAL 208 H -0.13 0.66 0.30 -0.55 8.24 8.52 2vvhA1 VAL 208 HA -0.16 0.21 1.05 -0.75 4.13 4.47 2vvhA1 VAL 208 HB -0.37 -0.03 -0.01 -0.04 2.12 1.67 2vvhA1 VAL 208 HG13 -0.21 0.00 -0.16 -0.04 0.97 0.56 2vvhA1 VAL 208 HG23 -0.93 -0.01 -0.29 -0.04 0.95 -0.32 2vvhA1 LYS 209 H -0.06 0.71 0.35 -0.55 8.42 8.86 2vvhA1 LYS 209 HA -0.04 0.31 1.15 -0.75 4.32 4.99 2vvhA1 LYS 209 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.83 2vvhA1 LYS 209 HB3 -0.03 -0.11 0.20 -0.04 1.79 1.81 2vvhA1 LYS 209 HG2 0.01 0.04 -0.15 -0.04 1.46 1.32 2vvhA1 LYS 209 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 2vvhA1 LYS 209 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.52 2vvhA1 LYS 209 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2vvhA1 LYS 209 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2vvhA1 LYS 209 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 2vvhA1 LEU 210 H 0.01 0.68 0.40 -0.55 8.37 8.92 2vvhA1 LEU 210 HA 0.11 0.20 1.02 -0.75 4.35 4.93 2vvhA1 LEU 210 HB2 0.07 -0.04 -0.12 -0.04 1.64 1.51 2vvhA1 LEU 210 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 2vvhA1 LEU 210 HG 0.14 0.06 -0.19 -0.04 1.64 1.61 2vvhA1 LEU 210 HD13 0.23 0.02 -0.18 -0.04 0.93 0.96 2vvhA1 LEU 210 HD23 0.27 0.02 -0.15 -0.04 0.89 0.99 2vvhA1 TYR 211 H 0.19 0.54 0.41 -0.55 8.29 8.88 2vvhA1 TYR 211 HA 0.01 0.28 1.05 -0.75 4.56 5.14 2vvhA1 TYR 211 HB2 0.01 -0.04 -0.03 -0.04 3.06 2.97 2vvhA1 TYR 211 HB3 0.04 -0.01 0.10 -0.04 2.98 3.07 2vvhA1 TYR 211 HD2 0.03 -0.06 -0.13 -0.04 7.15 6.94 2vvhA1 TYR 211 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.67 2vvhA1 GLU 212 H -0.53 0.60 0.39 -0.55 8.60 8.51 2vvhA1 GLU 212 HA -0.16 0.24 0.90 -0.75 4.29 4.52 2vvhA1 GLU 212 HB2 -0.04 -0.07 -0.11 -0.04 2.09 1.83 2vvhA1 GLU 212 HB3 -0.11 -0.00 -0.04 -0.04 1.99 1.79 2vvhA1 GLU 212 HG2 0.01 0.09 -0.05 -0.04 2.34 2.35 2vvhA1 GLU 212 HG3 0.03 -0.11 -0.08 -0.04 2.34 2.14 2vvhA1 HIS 213 H -0.03 0.54 0.38 -0.55 8.41 8.76 2vvhA1 HIS 213 HA -0.14 0.47 0.96 -0.75 4.63 5.17 2vvhA1 HIS 213 HB2 -0.02 -0.04 -0.03 -0.04 3.26 3.13 2vvhA1 HIS 213 HB3 0.03 -0.11 0.12 -0.04 3.20 3.19 2vvhA1 HIS 213 HD2 0.00 0.21 0.11 -0.04 6.97 7.25 2vvhA1 HIS 213 HE1 0.05 -0.05 -0.05 -0.04 7.75 7.65 2vvhA1 ALA 214 H 0.16 0.69 0.37 -0.55 8.40 9.07 2vvhA1 ALA 214 HA -0.26 0.28 0.94 -0.75 4.34 4.54 2vvhA1 ALA 214 HB3 -0.18 0.04 0.04 -0.04 1.41 1.27 2vvhA1 VAL 215 H -0.24 0.51 0.27 -0.55 8.24 8.23 2vvhA1 VAL 215 HA -0.10 0.09 0.95 -0.75 4.13 4.32 2vvhA1 VAL 215 HB -0.12 -0.10 0.07 -0.04 2.12 1.93 2vvhA1 VAL 215 HG13 -0.02 0.02 -0.08 -0.04 0.97 0.85 2vvhA1 VAL 215 HG23 -0.11 -0.01 -0.18 -0.04 0.95 0.60 2vvhA1 ALA 216 H -0.29 0.61 0.20 -0.55 8.40 8.38 2vvhA1 ALA 216 HA -0.24 0.21 1.07 -0.75 4.34 4.62 2vvhA1 ALA 216 HB3 -0.91 -0.01 0.09 -0.04 1.41 0.54 2vvhA1 HIS 217 H -0.24 0.71 0.45 -0.55 8.41 8.80 2vvhA1 HIS 217 HA -0.02 0.12 0.55 -0.75 4.63 4.52 2vvhA1 HIS 217 HB2 0.03 -0.14 0.15 -0.04 3.26 3.27 2vvhA1 HIS 217 HB3 -0.02 0.21 -0.13 -0.04 3.20 3.21 2vvhA1 HIS 217 HD2 -0.08 0.16 -0.16 -0.04 6.97 6.84 2vvhA1 HIS 217 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 2vvhA1 SER 218 H 0.25 0.17 0.14 -0.55 8.46 8.47 2vvhA1 SER 218 HA 0.10 0.17 0.78 -0.75 4.49 4.79 2vvhA1 SER 218 HB2 0.21 -0.02 0.06 -0.04 3.95 4.15 2vvhA1 SER 218 HB3 0.15 0.04 0.13 -0.04 3.93 4.21 2vvhA1 GLY 219 H 0.53 -0.01 -0.14 -0.55 8.43 8.27 2vvhA1 GLY 219 HA2 0.30 0.03 0.26 -0.51 4.01 4.09 2vvhA1 GLY 219 HA3 0.14 0.18 0.51 -0.51 4.01 4.32 2vvhA1 LEU 220 H 0.08 0.13 0.12 -0.55 8.37 8.15 2vvhA1 LEU 220 HA 0.04 0.00 0.36 -0.75 4.35 4.00 2vvhA1 LEU 220 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2vvhA1 LEU 220 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 2vvhA1 LEU 220 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 2vvhA1 LEU 220 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 2vvhA1 LEU 220 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2vvhA1 PRO 221 HA 0.02 0.03 0.33 -0.51 4.44 4.30 2vvhA1 PRO 221 HB2 0.01 0.07 -0.04 -0.04 2.28 2.27 2vvhA1 PRO 221 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2vvhA1 PRO 221 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 2vvhA1 PRO 221 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2vvhA1 PRO 221 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 2vvhA1 PRO 221 HD3 0.02 0.20 0.37 -0.04 3.65 4.18 2vvhA1 ASP 222 H 0.03 0.24 -0.26 -0.55 8.40 7.86 2vvhA1 ASP 222 HA -0.00 0.03 0.31 -0.75 4.63 4.21 2vvhA1 ASP 222 HB2 0.09 -0.01 -0.02 -0.04 2.71 2.73 2vvhA1 ASP 222 HB3 0.01 -0.04 0.02 -0.04 2.70 2.64 2vvhA1 ASN 223 H 0.07 0.66 -0.24 -0.55 8.53 8.48 2vvhA1 ASN 223 HA 0.02 0.13 0.35 -0.75 4.76 4.51 2vvhA1 ASN 223 HB2 -0.12 0.06 -0.01 -0.04 2.88 2.77 2vvhA1 ASN 223 HB3 0.10 -0.17 -0.00 -0.04 2.79 2.68 2vvhA1 ASN 223 HD21 0.01 0.00 -0.10 -0.04 7.03 6.90 2vvhA1 ASN 223 HD22 -0.36 0.01 -0.06 -0.04 7.74 7.29