============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 93.329 80.019 93.921 -99.200 -91.000 TYR 10 0.840 81.887 97.263 76.499 -99.200 -91.000 HIS 24 0.900 95.502 98.313 85.929 -99.200 -91.000 HIS 43 0.900 80.396 94.681 74.470 -99.200 -91.000 PHE 74 1.000 86.621 75.118 85.373 -99.200 -91.000 HIS 115 0.900 87.638 101.362 110.788 -99.200 -91.000 PHE 121 1.000 73.942 105.946 108.856 -99.200 -91.000 TYR 135 0.840 80.370 79.424 108.879 -99.200 -91.000 TYR 138 0.840 69.251 90.492 105.277 -99.200 -91.000 PHE 139 1.000 76.506 88.666 102.729 -99.200 -91.000 TRP 146 1.040 69.041 101.470 114.003 -99.200 -91.000 TRP6 146 1.020 69.188 102.982 112.195 -99.200 -91.000 PHE 151 1.000 73.303 104.406 113.575 -99.200 -91.000 PHE 162 1.000 77.412 100.283 111.016 -99.200 -91.000 HIS 165 0.900 79.645 90.747 100.118 -99.200 -91.000 TYR 169 0.840 79.892 86.843 95.951 -99.200 -91.000 TYR 171 0.840 80.630 81.104 93.937 -99.200 -91.000 PHE 175 1.000 76.699 77.394 96.881 -99.200 -91.000 TYR 179 0.840 73.282 81.889 92.921 -99.200 -91.000 TRP 182 1.040 68.806 76.379 95.383 -99.200 -91.000 TRP6 182 1.020 70.658 77.345 96.476 -99.200 -91.000 HIS 189 0.900 64.413 88.658 91.591 -99.200 -91.000 TRP 199 1.040 64.247 81.899 99.293 -99.200 -91.000 TRP6 199 1.020 62.582 82.985 100.539 -99.200 -91.000 TYR 200 0.840 66.259 78.486 97.104 -99.200 -91.000 HIS 205 0.900 84.499 81.997 106.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vh1B1 SER 2 HA -0.04 -0.05 0.23 -0.75 4.49 3.88 1vh1B1 SER 2 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 1vh1B1 SER 2 HB3 0.05 -0.01 0.16 -0.04 3.93 4.08 1vh1B1 PHE 3 H -0.34 0.18 0.19 -0.55 8.34 7.81 1vh1B1 PHE 3 HA -0.05 0.17 0.85 -0.75 4.62 4.85 1vh1B1 PHE 3 HB2 -0.03 0.05 -0.01 -0.04 3.15 3.12 1vh1B1 PHE 3 HB3 -0.02 0.06 -0.15 -0.04 3.06 2.92 1vh1B1 PHE 3 HD2 -0.01 0.07 -0.33 -0.04 7.28 6.98 1vh1B1 PHE 3 HE2 -0.00 0.03 -0.16 -0.04 7.38 7.20 1vh1B1 PHE 3 HZ -0.00 0.12 -0.29 -0.04 7.32 7.10 1vh1B1 VAL 4 H 0.09 0.67 0.35 -0.55 8.24 8.81 1vh1B1 VAL 4 HA -0.06 0.08 1.05 -0.75 4.13 4.45 1vh1B1 VAL 4 HB -0.28 0.05 0.08 -0.04 2.12 1.93 1vh1B1 VAL 4 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 1vh1B1 VAL 4 HG23 -0.14 -0.03 -0.12 -0.04 0.95 0.62 1vh1B1 VAL 5 H 0.04 0.79 0.38 -0.55 8.24 8.90 1vh1B1 VAL 5 HA 0.12 0.24 1.15 -0.75 4.13 4.89 1vh1B1 VAL 5 HB 0.08 -0.03 0.21 -0.04 2.12 2.34 1vh1B1 VAL 5 HG13 0.08 0.04 -0.12 -0.04 0.97 0.93 1vh1B1 VAL 5 HG23 0.25 -0.02 -0.10 -0.04 0.95 1.03 1vh1B1 ILE 6 H 0.09 0.52 0.24 -0.55 8.25 8.54 1vh1B1 ILE 6 HA 0.08 0.24 0.93 -0.75 4.18 4.67 1vh1B1 ILE 6 HB 0.09 -0.01 0.06 -0.04 1.89 1.99 1vh1B1 ILE 6 HG12 0.14 -0.01 -0.11 -0.04 1.49 1.47 1vh1B1 ILE 6 HG13 0.07 -0.03 -0.40 -0.04 1.21 0.81 1vh1B1 ILE 6 HG23 0.08 -0.04 -0.22 -0.04 0.93 0.71 1vh1B1 ILE 6 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.84 1vh1B1 ILE 7 H 0.06 0.72 0.38 -0.55 8.25 8.86 1vh1B1 ILE 7 HA 0.06 0.61 1.13 -0.75 4.18 5.22 1vh1B1 ILE 7 HB 0.05 -0.16 0.16 -0.04 1.89 1.89 1vh1B1 ILE 7 HG12 0.05 0.22 -0.13 -0.04 1.49 1.59 1vh1B1 ILE 7 HG13 0.05 -0.04 -0.22 -0.04 1.21 0.96 1vh1B1 ILE 7 HG23 0.04 0.03 -0.31 -0.04 0.93 0.65 1vh1B1 ILE 7 HD13 0.04 -0.02 -0.26 -0.04 0.88 0.60 1vh1B1 PRO 8 HA 0.05 0.14 0.49 -0.51 4.44 4.61 1vh1B1 PRO 8 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 1vh1B1 PRO 8 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.00 1vh1B1 PRO 8 HG2 0.07 -0.08 0.04 -0.04 2.03 2.02 1vh1B1 PRO 8 HG3 0.08 0.04 -0.01 -0.04 2.03 2.10 1vh1B1 PRO 8 HD2 0.06 0.16 0.08 -0.04 3.68 3.94 1vh1B1 PRO 8 HD3 0.08 0.55 0.14 -0.04 3.65 4.37 1vh1B1 ALA 9 H 0.05 0.73 0.26 -0.55 8.40 8.90 1vh1B1 ALA 9 HA 0.04 0.03 0.80 -0.75 4.34 4.45 1vh1B1 ALA 9 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1vh1B1 ARG 10 H 0.04 0.13 0.02 -0.55 8.46 8.10 1vh1B1 ARG 10 HA 0.07 0.15 0.46 -0.75 4.34 4.26 1vh1B1 ARG 10 HB2 0.05 0.03 0.09 -0.04 1.90 2.02 1vh1B1 ARG 10 HB3 0.04 -0.07 0.16 -0.04 1.80 1.89 1vh1B1 ARG 10 HG2 0.06 -0.08 -0.11 -0.04 1.67 1.50 1vh1B1 ARG 10 HG3 0.07 0.07 0.01 -0.04 1.67 1.78 1vh1B1 ARG 10 HD2 0.05 0.07 0.03 -0.04 3.22 3.33 1vh1B1 ARG 10 HD3 0.04 -0.02 0.04 -0.04 3.22 3.24 1vh1B1 TYR 11 H 0.03 0.12 -0.00 -0.55 8.29 7.89 1vh1B1 TYR 11 HA -0.10 0.02 0.09 -0.75 4.56 3.82 1vh1B1 TYR 11 HB2 -0.20 0.22 0.31 -0.04 3.06 3.35 1vh1B1 TYR 11 HB3 -0.25 0.04 0.18 -0.04 2.98 2.90 1vh1B1 TYR 11 HD2 -0.27 0.02 -0.01 -0.04 7.15 6.86 1vh1B1 TYR 11 HE2 -0.09 -0.01 -0.03 -0.04 6.85 6.69 1vh1B1 GLY 18 HA2 -0.38 0.25 2.41 -0.51 4.01 5.77 1vh1B1 GLY 18 HA3 -0.47 -0.11 -0.67 -0.51 4.01 2.24 1vh1B1 LYS 19 H -0.17 0.16 0.50 -0.55 8.42 8.36 1vh1B1 LYS 19 HA -0.09 0.03 0.16 -0.75 4.32 3.67 1vh1B1 LYS 19 HB2 -0.04 0.08 0.12 -0.04 1.87 1.99 1vh1B1 LYS 19 HB3 -0.06 0.05 0.20 -0.04 1.79 1.93 1vh1B1 LYS 19 HG2 -0.06 -0.08 0.15 -0.04 1.46 1.43 1vh1B1 LYS 19 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.36 1vh1B1 LYS 19 HD2 -0.01 -0.11 0.00 -0.04 1.69 1.53 1vh1B1 LYS 19 HD3 -0.02 0.11 0.01 -0.04 1.68 1.73 1vh1B1 LYS 19 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 1vh1B1 LYS 19 HE3 -0.02 0.16 0.10 -0.04 2.99 3.18 1vh1B1 PRO 20 HA -0.00 0.18 0.43 -0.51 4.44 4.53 1vh1B1 PRO 20 HB2 0.05 -0.04 -0.10 -0.04 2.28 2.16 1vh1B1 PRO 20 HB3 0.05 0.04 0.00 -0.04 2.02 2.07 1vh1B1 PRO 20 HG2 0.09 -0.00 -0.16 -0.04 2.03 1.92 1vh1B1 PRO 20 HG3 0.03 -0.04 -0.13 -0.04 2.03 1.84 1vh1B1 PRO 20 HD2 -0.35 0.15 -0.36 -0.04 3.68 3.08 1vh1B1 PRO 20 HD3 -0.11 -0.02 0.12 -0.04 3.65 3.60 1vh1B1 LEU 21 H -0.11 0.24 -0.17 -0.55 8.37 7.78 1vh1B1 LEU 21 HA 0.00 0.13 0.83 -0.75 4.35 4.56 1vh1B1 LEU 21 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 1vh1B1 LEU 21 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1vh1B1 LEU 21 HG 0.05 0.01 -0.03 -0.04 1.64 1.63 1vh1B1 LEU 21 HD13 0.06 -0.00 -0.23 -0.04 0.93 0.72 1vh1B1 LEU 21 HD23 0.21 -0.02 -0.26 -0.04 0.89 0.78 1vh1B1 VAL 22 H -0.06 0.26 -0.25 -0.55 8.24 7.64 1vh1B1 VAL 22 HA -0.03 -0.08 0.29 -0.75 4.13 3.56 1vh1B1 VAL 22 HB -0.02 0.15 0.04 -0.04 2.12 2.25 1vh1B1 VAL 22 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 1vh1B1 VAL 22 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.73 1vh1B1 ASP 23 H 0.00 0.02 0.17 -0.55 8.40 8.04 1vh1B1 ASP 23 HA 0.04 0.22 0.61 -0.75 4.63 4.74 1vh1B1 ASP 23 HB2 0.01 0.05 0.02 -0.04 2.71 2.76 1vh1B1 ASP 23 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70 1vh1B1 ILE 24 H 0.12 0.24 0.28 -0.55 8.25 8.33 1vh1B1 ILE 24 HA 0.02 0.15 0.89 -0.75 4.18 4.49 1vh1B1 ILE 24 HB 0.32 0.02 0.16 -0.04 1.89 2.34 1vh1B1 ILE 24 HG12 -0.01 -0.08 -0.12 -0.04 1.49 1.25 1vh1B1 ILE 24 HG13 0.06 0.06 -0.49 -0.04 1.21 0.80 1vh1B1 ILE 24 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.53 1vh1B1 ILE 24 HD13 0.08 0.01 -0.11 -0.04 0.88 0.83 1vh1B1 ASN 25 H 0.18 0.02 0.20 -0.55 8.53 8.38 1vh1B1 ASN 25 HA 0.04 0.18 0.71 -0.75 4.76 4.94 1vh1B1 ASN 25 HB2 0.07 -0.03 -0.07 -0.04 2.88 2.81 1vh1B1 ASN 25 HB3 0.07 -0.00 0.23 -0.04 2.79 3.05 1vh1B1 ASN 25 HD21 -0.00 0.09 0.09 -0.04 7.03 7.17 1vh1B1 ASN 25 HD22 0.01 0.83 0.24 -0.04 7.74 8.77 1vh1B1 GLY 26 H 0.05 0.11 0.07 -0.55 8.43 8.11 1vh1B1 GLY 26 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1vh1B1 GLY 26 HA3 0.02 0.23 0.78 -0.51 4.01 4.53 1vh1B1 LYS 27 H 0.06 -0.14 -0.04 -0.55 8.42 7.76 1vh1B1 LYS 27 HA -0.08 0.27 0.84 -0.75 4.32 4.59 1vh1B1 LYS 27 HB2 -0.96 -0.03 -0.07 -0.04 1.87 0.77 1vh1B1 LYS 27 HB3 -0.34 0.07 0.07 -0.04 1.79 1.55 1vh1B1 LYS 27 HG2 0.01 -0.07 -0.35 -0.04 1.46 1.02 1vh1B1 LYS 27 HG3 -0.15 0.03 -0.10 -0.04 1.46 1.20 1vh1B1 LYS 27 HD2 -0.08 0.06 -0.01 -0.04 1.69 1.61 1vh1B1 LYS 27 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.48 1vh1B1 LYS 27 HE2 -0.11 0.01 -0.07 -0.04 2.99 2.79 1vh1B1 LYS 27 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.88 1vh1B1 PRO 28 HA 0.00 0.35 0.28 -0.51 4.44 4.57 1vh1B1 PRO 28 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1vh1B1 PRO 28 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 1vh1B1 PRO 28 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 1vh1B1 PRO 28 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 1vh1B1 PRO 28 HD2 -0.13 0.06 0.18 -0.04 3.68 3.75 1vh1B1 PRO 28 HD3 -0.07 0.18 0.20 -0.04 3.65 3.92 1vh1B1 ILE 30 HA 0.03 -0.03 0.36 -0.75 4.18 3.79 1vh1B1 ILE 30 HB 0.03 0.03 0.13 -0.04 1.89 2.04 1vh1B1 ILE 30 HG12 0.04 -0.04 -0.08 -0.04 1.49 1.37 1vh1B1 ILE 30 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.09 1vh1B1 ILE 30 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1vh1B1 ILE 30 HD13 0.04 0.00 0.00 -0.04 0.88 0.88 1vh1B1 VAL 31 H -0.06 0.46 -0.54 -0.55 8.24 7.55 1vh1B1 VAL 31 HA -0.03 0.01 0.37 -0.75 4.13 3.72 1vh1B1 VAL 31 HB -0.23 0.12 0.16 -0.04 2.12 2.13 1vh1B1 VAL 31 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.77 1vh1B1 VAL 31 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1vh1B1 HIS 32 H -0.12 0.40 -0.06 -0.55 8.41 8.09 1vh1B1 HIS 32 HA 0.01 0.02 0.34 -0.75 4.63 4.24 1vh1B1 HIS 32 HB2 0.00 -0.01 -0.07 -0.04 3.26 3.15 1vh1B1 HIS 32 HB3 0.00 0.27 -0.01 -0.04 3.20 3.42 1vh1B1 HIS 32 HD2 -0.00 0.08 -0.15 -0.04 6.97 6.85 1vh1B1 HIS 32 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 1vh1B1 VAL 33 H 0.08 0.19 -0.38 -0.55 8.24 7.58 1vh1B1 VAL 33 HA 0.05 0.13 0.43 -0.75 4.13 3.99 1vh1B1 VAL 33 HB 0.04 0.11 0.01 -0.04 2.12 2.24 1vh1B1 VAL 33 HG13 0.03 0.02 -0.17 -0.04 0.97 0.80 1vh1B1 VAL 33 HG23 0.05 0.00 -0.31 -0.04 0.95 0.64 1vh1B1 LEU 34 H 0.03 0.46 -0.21 -0.55 8.37 8.10 1vh1B1 LEU 34 HA 0.03 0.01 0.30 -0.75 4.35 3.94 1vh1B1 LEU 34 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 1vh1B1 LEU 34 HB3 0.01 0.14 0.14 -0.04 1.64 1.88 1vh1B1 LEU 34 HG 0.01 0.00 -0.28 -0.04 1.64 1.34 1vh1B1 LEU 34 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1vh1B1 LEU 34 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 1vh1B1 GLU 35 H 0.03 0.40 -0.32 -0.55 8.60 8.16 1vh1B1 GLU 35 HA 0.02 0.03 0.40 -0.75 4.29 3.99 1vh1B1 GLU 35 HB2 0.05 0.11 0.06 -0.04 2.09 2.28 1vh1B1 GLU 35 HB3 0.03 -0.08 0.04 -0.04 1.99 1.94 1vh1B1 GLU 35 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 1vh1B1 GLU 35 HG3 0.01 0.36 0.12 -0.04 2.34 2.79 1vh1B1 ARG 36 H 0.05 0.56 -0.11 -0.55 8.46 8.40 1vh1B1 ARG 36 HA 0.03 -0.07 0.51 -0.75 4.34 4.05 1vh1B1 ARG 36 HB2 0.04 0.07 0.17 -0.04 1.90 2.14 1vh1B1 ARG 36 HB3 0.03 -0.01 0.04 -0.04 1.80 1.81 1vh1B1 ARG 36 HG2 0.05 0.25 0.11 -0.04 1.67 2.04 1vh1B1 ARG 36 HG3 0.02 0.16 0.03 -0.04 1.67 1.83 1vh1B1 ARG 36 HD2 0.01 -0.05 0.05 -0.04 3.22 3.19 1vh1B1 ARG 36 HD3 0.03 -0.16 0.11 -0.04 3.22 3.15 1vh1B1 ALA 37 H 0.04 0.89 -0.10 -0.55 8.40 8.69 1vh1B1 ALA 37 HA 0.07 -0.06 0.10 -0.75 4.34 3.69 1vh1B1 ALA 37 HB3 0.05 0.01 0.03 -0.04 1.41 1.47 1vh1B1 ARG 38 H 0.03 0.60 -0.28 -0.55 8.46 8.26 1vh1B1 ARG 38 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 1vh1B1 ARG 38 HB2 0.02 0.17 0.16 -0.04 1.90 2.21 1vh1B1 ARG 38 HB3 0.02 0.07 0.17 -0.04 1.80 2.02 1vh1B1 ARG 38 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1vh1B1 ARG 38 HG3 0.00 -0.02 0.04 -0.04 1.67 1.64 1vh1B1 ARG 38 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1vh1B1 ARG 38 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 1vh1B1 GLU 39 H 0.03 0.65 -0.11 -0.55 8.60 8.62 1vh1B1 GLU 39 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 1vh1B1 GLU 39 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 1vh1B1 GLU 39 HB3 0.03 -0.15 0.08 -0.04 1.99 1.91 1vh1B1 GLU 39 HG2 0.02 -0.10 0.04 -0.04 2.34 2.25 1vh1B1 GLU 39 HG3 0.02 0.20 0.07 -0.04 2.34 2.59 1vh1B1 SER 40 H 0.06 0.44 -0.41 -0.55 8.46 8.00 1vh1B1 SER 40 HA 0.09 0.04 0.53 -0.75 4.49 4.39 1vh1B1 SER 40 HB2 0.19 -0.14 0.05 -0.04 3.95 4.01 1vh1B1 SER 40 HB3 0.11 0.03 0.09 -0.04 3.93 4.11 1vh1B1 GLY 41 H 0.02 0.39 -0.24 -0.55 8.43 8.05 1vh1B1 GLY 41 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1vh1B1 GLY 41 HA3 0.01 0.11 0.71 -0.51 4.01 4.33 1vh1B1 ALA 42 H -0.10 0.08 -0.21 -0.55 8.40 7.62 1vh1B1 ALA 42 HA -1.28 0.02 0.39 -0.75 4.34 2.72 1vh1B1 ALA 42 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 1vh1B1 GLU 43 H -0.40 0.49 0.39 -0.55 8.60 8.54 1vh1B1 GLU 43 HA -0.12 0.10 0.51 -0.75 4.29 4.03 1vh1B1 GLU 43 HB2 -0.13 0.05 0.11 -0.04 2.09 2.08 1vh1B1 GLU 43 HB3 -0.05 -0.06 -0.12 -0.04 1.99 1.72 1vh1B1 GLU 43 HG2 -0.06 -0.04 0.05 -0.04 2.34 2.25 1vh1B1 GLU 43 HG3 -0.13 0.08 0.09 -0.04 2.34 2.35 1vh1B1 ARG 44 H -0.10 0.20 0.10 -0.55 8.46 8.11 1vh1B1 ARG 44 HA 0.00 0.15 0.64 -0.75 4.34 4.38 1vh1B1 ARG 44 HB2 0.04 -0.04 -0.12 -0.04 1.90 1.74 1vh1B1 ARG 44 HB3 0.09 -0.03 0.02 -0.04 1.80 1.83 1vh1B1 ARG 44 HG2 0.07 -0.02 0.02 -0.04 1.67 1.70 1vh1B1 ARG 44 HG3 0.04 0.09 0.05 -0.04 1.67 1.82 1vh1B1 ARG 44 HD2 0.10 0.00 -0.04 -0.04 3.22 3.24 1vh1B1 ARG 44 HD3 0.26 -0.03 -0.07 -0.04 3.22 3.34 1vh1B1 ILE 45 H 0.02 0.21 0.04 -0.55 8.25 7.97 1vh1B1 ILE 45 HA 0.04 0.27 0.86 -0.75 4.18 4.61 1vh1B1 ILE 45 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 1vh1B1 ILE 45 HG12 0.03 0.01 -0.16 -0.04 1.49 1.32 1vh1B1 ILE 45 HG13 -0.01 -0.07 -0.59 -0.04 1.21 0.50 1vh1B1 ILE 45 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 1vh1B1 ILE 45 HD13 0.01 0.04 -0.13 -0.04 0.88 0.75 1vh1B1 ILE 46 H 0.07 0.83 0.25 -0.55 8.25 8.85 1vh1B1 ILE 46 HA 0.05 0.19 0.80 -0.75 4.18 4.47 1vh1B1 ILE 46 HB 0.11 -0.02 0.05 -0.04 1.89 1.98 1vh1B1 ILE 46 HG12 0.09 0.01 -0.26 -0.04 1.49 1.28 1vh1B1 ILE 46 HG13 0.15 0.04 -0.17 -0.04 1.21 1.19 1vh1B1 ILE 46 HG23 0.06 -0.02 -0.27 -0.04 0.93 0.67 1vh1B1 ILE 46 HD13 0.18 -0.01 -0.14 -0.04 0.88 0.88 1vh1B1 VAL 47 H 0.04 0.59 0.19 -0.55 8.24 8.52 1vh1B1 VAL 47 HA 0.05 0.15 0.93 -0.75 4.13 4.51 1vh1B1 VAL 47 HB 0.04 0.06 0.15 -0.04 2.12 2.32 1vh1B1 VAL 47 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 1vh1B1 VAL 47 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 1vh1B1 ALA 48 H 0.05 0.54 0.00 -0.55 8.40 8.45 1vh1B1 ALA 48 HA 0.04 0.28 0.90 -0.75 4.34 4.81 1vh1B1 ALA 48 HB3 0.05 -0.03 -0.07 -0.04 1.41 1.32 1vh1B1 THR 49 H 0.04 0.41 0.20 -0.55 8.28 8.38 1vh1B1 THR 49 HA 0.06 0.35 1.28 -0.75 4.39 5.32 1vh1B1 THR 49 HB 0.05 -0.03 -0.23 -0.04 4.32 4.07 1vh1B1 THR 49 HG23 0.10 -0.07 0.11 -0.04 1.22 1.32 1vh1B1 ASP 50 H 0.09 0.14 0.23 -0.55 8.40 8.31 1vh1B1 ASP 50 HA 0.02 0.46 0.77 -0.75 4.63 5.13 1vh1B1 ASP 50 HB2 0.05 -0.16 0.01 -0.04 2.71 2.57 1vh1B1 ASP 50 HB3 0.05 0.26 -0.27 -0.04 2.70 2.70 1vh1B1 HIS 51 H 0.08 0.13 0.06 -0.55 8.41 8.13 1vh1B1 HIS 51 HA -0.15 0.23 0.93 -0.75 4.63 4.89 1vh1B1 HIS 51 HB2 -0.18 0.13 0.07 -0.04 3.26 3.24 1vh1B1 HIS 51 HB3 -0.26 -0.35 -0.05 -0.04 3.20 2.50 1vh1B1 HIS 51 HD2 -0.70 -0.12 0.06 -0.04 6.97 6.17 1vh1B1 HIS 51 HE1 -0.16 0.03 0.03 -0.04 7.75 7.60 1vh1B1 GLU 52 H -0.20 0.22 0.16 -0.55 8.60 8.23 1vh1B1 GLU 52 HA -0.02 0.19 0.52 -0.75 4.29 4.23 1vh1B1 GLU 52 HB2 -0.09 0.00 0.10 -0.04 2.09 2.07 1vh1B1 GLU 52 HB3 -0.03 0.04 0.05 -0.04 1.99 2.01 1vh1B1 ASP 53 H 0.02 0.05 -0.09 -0.55 8.40 7.83 1vh1B1 ASP 53 HA 0.05 0.16 0.42 -0.75 4.63 4.51 1vh1B1 ASP 53 HB2 0.16 -0.02 0.06 -0.04 2.71 2.87 1vh1B1 ASP 53 HB3 0.15 0.09 0.03 -0.04 2.70 2.93 1vh1B1 VAL 54 H 0.10 0.04 -0.27 -0.55 8.24 7.57 1vh1B1 VAL 54 HA 0.10 0.14 0.39 -0.75 4.13 4.01 1vh1B1 VAL 54 HB 0.10 0.05 0.04 -0.04 2.12 2.28 1vh1B1 VAL 54 HG13 0.08 0.04 -0.15 -0.04 0.97 0.90 1vh1B1 VAL 54 HG23 0.24 0.00 -0.07 -0.04 0.95 1.08 1vh1B1 ALA 55 H 0.05 0.36 -0.13 -0.55 8.40 8.13 1vh1B1 ALA 55 HA 0.03 0.09 0.26 -0.75 4.34 3.96 1vh1B1 ALA 55 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1vh1B1 ARG 56 H 0.03 0.15 -0.83 -0.55 8.46 7.25 1vh1B1 ARG 56 HA 0.01 0.13 0.76 -0.75 4.34 4.49 1vh1B1 ALA 57 H 0.03 0.33 -0.06 -0.55 8.40 8.16 1vh1B1 ALA 57 HA 0.01 0.03 0.43 -0.75 4.34 4.05 1vh1B1 ALA 57 HB3 0.03 0.02 0.15 -0.04 1.41 1.56 1vh1B1 VAL 58 H 0.02 0.62 -0.05 -0.55 8.24 8.28 1vh1B1 VAL 58 HA 0.01 0.03 0.23 -0.75 4.13 3.64 1vh1B1 VAL 58 HB 0.02 0.01 -0.07 -0.04 2.12 2.04 1vh1B1 VAL 58 HG13 0.02 0.07 -0.26 -0.04 0.97 0.76 1vh1B1 VAL 58 HG23 0.03 0.01 -0.10 -0.04 0.95 0.84 1vh1B1 GLU 59 H 0.01 0.15 -0.58 -0.55 8.60 7.63 1vh1B1 GLU 59 HA 0.01 0.16 0.37 -0.75 4.29 4.07 1vh1B1 GLU 59 HB2 0.01 0.53 0.28 -0.04 2.09 2.87 1vh1B1 GLU 59 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 1vh1B1 GLU 59 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 1vh1B1 GLU 59 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1vh1B1 ALA 60 H 0.01 0.66 -0.26 -0.55 8.40 8.25 1vh1B1 ALA 60 HA 0.00 -0.04 0.42 -0.75 4.34 3.97 1vh1B1 ALA 60 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 1vh1B1 ALA 61 H -0.00 0.46 -0.16 -0.55 8.40 8.15 1vh1B1 ALA 61 HA -0.01 -0.04 0.16 -0.75 4.34 3.70 1vh1B1 ALA 61 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1vh1B1 GLY 62 H 0.00 0.38 -0.69 -0.55 8.43 7.58 1vh1B1 GLY 62 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 1vh1B1 GLY 62 HA3 0.00 0.03 0.62 -0.51 4.01 4.15 1vh1B1 GLY 63 H 0.01 0.48 -0.06 -0.55 8.43 8.31 1vh1B1 GLY 63 HA2 0.01 0.09 0.72 -0.51 4.01 4.32 1vh1B1 GLY 63 HA3 0.01 -0.01 0.16 -0.51 4.01 3.66 1vh1B1 GLU 64 H 0.02 0.21 0.22 -0.55 8.60 8.50 1vh1B1 GLU 64 HA 0.01 0.03 0.42 -0.75 4.29 4.00 1vh1B1 GLU 64 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 1vh1B1 GLU 64 HB3 0.03 0.20 0.19 -0.04 1.99 2.37 1vh1B1 GLU 64 HG2 0.03 -0.06 -0.13 -0.04 2.34 2.14 1vh1B1 GLU 64 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1vh1B1 VAL 65 H 0.01 0.19 0.22 -0.55 8.24 8.11 1vh1B1 VAL 65 HA 0.03 0.19 1.03 -0.75 4.13 4.62 1vh1B1 VAL 65 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1vh1B1 VAL 65 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 1vh1B1 VAL 65 HG23 0.02 0.05 -0.16 -0.04 0.95 0.82 1vh1B1 CYS 66 H 0.03 0.57 0.18 -0.55 8.50 8.73 1vh1B1 CYS 66 HA 0.01 0.24 0.79 -0.75 4.58 4.86 1vh1B1 CYS 66 HB2 0.01 0.00 -0.17 -0.04 2.97 2.78 1vh1B1 CYS 66 HB3 0.03 -0.02 -0.01 -0.04 2.97 2.93 1vh1B1 THR 68 HA 0.01 -0.14 0.14 -0.75 4.39 3.65 1vh1B1 THR 68 HB 0.02 -0.07 0.01 -0.04 4.32 4.25 1vh1B1 THR 68 HG23 0.02 0.00 -0.25 -0.04 1.22 0.96 1vh1B1 ARG 69 H 0.01 0.00 0.07 -0.55 8.46 7.99 1vh1B1 ARG 69 HA 0.01 0.06 0.48 -0.75 4.34 4.14 1vh1B1 ARG 69 HB2 0.02 0.00 -0.01 -0.04 1.90 1.87 1vh1B1 ARG 69 HB3 0.01 -0.11 0.06 -0.04 1.80 1.73 1vh1B1 ARG 69 HG2 0.00 0.02 0.05 -0.04 1.67 1.71 1vh1B1 ARG 69 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 1vh1B1 ARG 69 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 1vh1B1 ARG 69 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 1vh1B1 ALA 70 H 0.02 0.06 0.08 -0.55 8.40 8.01 1vh1B1 ALA 70 HA 0.05 0.30 0.66 -0.75 4.34 4.59 1vh1B1 ALA 70 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1vh1B1 THR 76 HA -0.05 0.06 0.18 -0.75 4.39 3.83 1vh1B1 THR 76 HB -0.13 0.03 0.03 -0.04 4.32 4.21 1vh1B1 THR 76 HG23 -0.21 0.00 0.02 -0.04 1.22 1.00 1vh1B1 GLU 77 H -0.04 0.21 0.11 -0.55 8.60 8.33 1vh1B1 GLU 77 HA -0.02 0.14 0.46 -0.75 4.29 4.12 1vh1B1 GLU 77 HB2 0.04 0.01 0.02 -0.04 2.09 2.12 1vh1B1 GLU 77 HB3 0.06 0.05 0.08 -0.04 1.99 2.13 1vh1B1 GLU 77 HG2 0.23 0.10 -0.03 -0.04 2.34 2.59 1vh1B1 GLU 77 HG3 0.06 -0.08 0.02 -0.04 2.34 2.30 1vh1B1 ARG 78 H 0.01 0.22 -0.04 -0.55 8.46 8.10 1vh1B1 ARG 78 HA 0.02 0.09 0.49 -0.75 4.34 4.19 1vh1B1 ARG 78 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 1vh1B1 ARG 78 HB3 0.03 0.05 -0.06 -0.04 1.80 1.78 1vh1B1 ARG 78 HG2 0.04 -0.03 -0.19 -0.04 1.67 1.44 1vh1B1 ARG 78 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 1vh1B1 ARG 78 HD2 0.05 -0.07 -0.15 -0.04 3.22 3.00 1vh1B1 ARG 78 HD3 0.04 0.12 -0.26 -0.04 3.22 3.08 1vh1B1 LEU 79 H -0.01 0.18 -0.50 -0.55 8.37 7.50 1vh1B1 LEU 79 HA 0.04 0.05 0.40 -0.75 4.35 4.09 1vh1B1 LEU 79 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1vh1B1 LEU 79 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.49 1vh1B1 LEU 79 HG 0.07 -0.05 -0.05 -0.04 1.64 1.57 1vh1B1 LEU 79 HD13 0.07 0.03 -0.16 -0.04 0.93 0.84 1vh1B1 LEU 79 HD23 0.14 0.04 -0.07 -0.04 0.89 0.95 1vh1B1 ALA 80 H -0.04 0.30 -0.36 -0.55 8.40 7.76 1vh1B1 ALA 80 HA -0.03 0.02 0.25 -0.75 4.34 3.82 1vh1B1 ALA 80 HB3 -0.04 0.07 0.01 -0.04 1.41 1.42 1vh1B1 GLU 81 H 0.00 0.26 -0.48 -0.55 8.60 7.83 1vh1B1 GLU 81 HA -0.00 0.04 0.37 -0.75 4.29 3.94 1vh1B1 GLU 81 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1vh1B1 GLU 81 HB3 0.01 0.19 0.10 -0.04 1.99 2.25 1vh1B1 GLU 81 HG2 0.00 0.02 -0.14 -0.04 2.34 2.18 1vh1B1 GLU 81 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1vh1B1 VAL 82 H 0.03 0.37 -0.21 -0.55 8.24 7.87 1vh1B1 VAL 82 HA 0.01 -0.01 0.26 -0.75 4.13 3.64 1vh1B1 VAL 82 HB 0.09 0.11 0.10 -0.04 2.12 2.37 1vh1B1 VAL 82 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 1vh1B1 VAL 82 HG23 0.04 0.06 -0.03 -0.04 0.95 0.98 1vh1B1 VAL 83 H 0.06 0.72 -0.19 -0.55 8.24 8.28 1vh1B1 VAL 83 HA 0.28 -0.05 0.17 -0.75 4.13 3.77 1vh1B1 VAL 83 HB 0.04 0.08 0.04 -0.04 2.12 2.24 1vh1B1 VAL 83 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1vh1B1 VAL 83 HG23 0.14 0.02 -0.07 -0.04 0.95 1.00 1vh1B1 GLU 84 H -0.00 0.48 -0.40 -0.55 8.60 8.14 1vh1B1 GLU 84 HA -0.03 0.04 0.55 -0.75 4.29 4.10 1vh1B1 GLU 84 HB2 -0.02 0.12 0.14 -0.04 2.09 2.30 1vh1B1 GLU 84 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 1vh1B1 GLU 84 HG2 -0.02 0.32 0.04 -0.04 2.34 2.65 1vh1B1 GLU 84 HG3 -0.02 -0.08 -0.01 -0.04 2.34 2.19 1vh1B1 LYS 85 H -0.04 0.47 -0.05 -0.55 8.42 8.24 1vh1B1 LYS 85 HA -0.05 0.03 0.42 -0.75 4.32 3.97 1vh1B1 CYS 86 H -0.18 0.65 -0.05 -0.55 8.50 8.38 1vh1B1 CYS 86 HA -0.23 0.08 0.43 -0.75 4.58 4.09 1vh1B1 CYS 86 HB2 -1.19 -0.02 -0.10 -0.04 2.97 1.62 1vh1B1 CYS 86 HB3 -0.72 -0.04 0.05 -0.04 2.97 2.22 1vh1B1 ALA 87 H -0.15 0.23 -0.89 -0.55 8.40 7.05 1vh1B1 ALA 87 HA -0.07 0.07 0.29 -0.75 4.34 3.88 1vh1B1 ALA 87 HB3 -0.07 -0.01 -0.02 -0.04 1.41 1.27 1vh1B1 PHE 88 H -0.12 0.24 -0.18 -0.55 8.34 7.73 1vh1B1 PHE 88 HA 0.00 0.04 0.32 -0.75 4.62 4.23 1vh1B1 PHE 88 HB2 -0.00 -0.03 -0.00 -0.04 3.15 3.07 1vh1B1 PHE 88 HB3 0.01 0.00 -0.02 -0.04 3.06 3.02 1vh1B1 PHE 88 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 1vh1B1 PHE 88 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1vh1B1 PHE 88 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 1vh1B1 SER 89 H 0.19 0.07 0.18 -0.55 8.46 8.36 1vh1B1 SER 89 HA 0.06 0.18 0.49 -0.75 4.49 4.46 1vh1B1 SER 89 HB2 0.04 -0.02 0.13 -0.04 3.95 4.07 1vh1B1 SER 89 HB3 0.06 0.12 0.14 -0.04 3.93 4.21 1vh1B1 ASP 90 H 0.04 0.19 0.15 -0.55 8.40 8.23 1vh1B1 ASP 90 HA 0.03 0.03 0.30 -0.75 4.63 4.24 1vh1B1 ASP 90 HB2 0.02 0.01 0.11 -0.04 2.71 2.82 1vh1B1 ASP 90 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 1vh1B1 ASP 91 H 0.04 0.03 -0.38 -0.55 8.40 7.54 1vh1B1 ASP 91 HA 0.03 0.15 0.43 -0.75 4.63 4.49 1vh1B1 ASP 91 HB2 0.03 -0.04 -0.03 -0.04 2.71 2.63 1vh1B1 ASP 91 HB3 0.03 0.08 0.04 -0.04 2.70 2.81 1vh1B1 THR 92 H 0.03 0.35 -0.28 -0.55 8.28 7.84 1vh1B1 THR 92 HA -0.01 0.07 0.50 -0.75 4.39 4.19 1vh1B1 THR 92 HB -0.07 -0.01 0.10 -0.04 4.32 4.29 1vh1B1 THR 92 HG23 -0.45 0.03 -0.11 -0.04 1.22 0.64 1vh1B1 VAL 93 H 0.01 0.23 0.27 -0.55 8.24 8.20 1vh1B1 VAL 93 HA 0.04 0.06 0.63 -0.75 4.13 4.11 1vh1B1 VAL 93 HB 0.09 0.09 0.25 -0.04 2.12 2.51 1vh1B1 VAL 93 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1vh1B1 VAL 93 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 1vh1B1 ILE 94 H 0.09 0.67 0.25 -0.55 8.25 8.70 1vh1B1 ILE 94 HA 0.03 0.25 1.09 -0.75 4.18 4.79 1vh1B1 ILE 94 HB 0.11 0.13 0.09 -0.04 1.89 2.19 1vh1B1 ILE 94 HG12 -0.27 0.00 -0.16 -0.04 1.49 1.01 1vh1B1 ILE 94 HG13 -0.14 -0.02 -0.46 -0.04 1.21 0.56 1vh1B1 ILE 94 HG23 0.09 -0.03 -0.24 -0.04 0.93 0.72 1vh1B1 ILE 94 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.61 1vh1B1 VAL 95 H 0.11 0.64 0.32 -0.55 8.24 8.76 1vh1B1 VAL 95 HA 0.02 0.29 1.11 -0.75 4.13 4.81 1vh1B1 VAL 95 HB 0.07 0.01 0.10 -0.04 2.12 2.25 1vh1B1 VAL 95 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1vh1B1 VAL 95 HG23 -0.20 0.01 -0.18 -0.04 0.95 0.55 1vh1B1 ASN 96 H 0.09 0.84 0.28 -0.55 8.53 9.19 1vh1B1 ASN 96 HA 0.14 0.13 0.58 -0.75 4.76 4.87 1vh1B1 ASN 96 HB2 0.30 0.05 0.16 -0.04 2.88 3.34 1vh1B1 ASN 96 HB3 0.20 -0.35 0.26 -0.04 2.79 2.85 1vh1B1 ASN 96 HD21 0.12 -0.03 -0.11 -0.04 7.03 6.96 1vh1B1 ASN 96 HD22 0.15 -0.11 -0.09 -0.04 7.74 7.65 1vh1B1 VAL 97 H 0.00 -0.18 0.14 -0.55 8.24 7.66 1vh1B1 VAL 97 HA -0.02 -0.03 0.51 -0.75 4.13 3.83 1vh1B1 VAL 97 HB 0.04 0.44 0.37 -0.04 2.12 2.93 1vh1B1 VAL 97 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1vh1B1 VAL 97 HG23 0.01 -0.06 -0.25 -0.04 0.95 0.62 1vh1B1 GLN 98 H -0.02 0.28 0.26 -0.55 8.47 8.45 1vh1B1 GLN 98 HA 0.04 0.19 0.48 -0.75 4.36 4.32 1vh1B1 GLN 98 HB2 -0.01 -0.00 0.22 -0.04 2.15 2.31 1vh1B1 GLN 98 HB3 0.02 -0.08 0.18 -0.04 2.02 2.10 1vh1B1 GLN 98 HG2 0.06 0.02 0.07 -0.04 2.40 2.51 1vh1B1 GLN 98 HG3 0.06 -0.02 -0.02 -0.04 2.39 2.37 1vh1B1 GLN 98 HE21 0.15 -0.03 0.03 -0.04 6.97 7.08 1vh1B1 GLN 98 HE22 0.19 0.02 0.01 -0.04 7.69 7.88 1vh1B1 GLY 99 H 0.03 0.34 0.24 -0.55 8.43 8.49 1vh1B1 GLY 99 HA2 0.03 0.14 0.43 -0.51 4.01 4.09 1vh1B1 GLY 99 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1vh1B1 ASP 100 H 0.00 0.01 -0.46 -0.55 8.40 7.40 1vh1B1 ASP 100 HA -0.00 0.22 0.69 -0.75 4.63 4.78 1vh1B1 ASP 100 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 1vh1B1 ASP 100 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.65 1vh1B1 GLU 101 H -0.00 0.29 -0.28 -0.55 8.60 8.06 1vh1B1 GLU 101 HA -0.02 0.20 0.93 -0.75 4.29 4.65 1vh1B1 GLU 101 HB2 -0.03 0.07 0.10 -0.04 2.09 2.18 1vh1B1 GLU 101 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.86 1vh1B1 GLU 101 HG2 -0.02 0.06 0.09 -0.04 2.34 2.42 1vh1B1 GLU 101 HG3 -0.03 0.05 0.08 -0.04 2.34 2.40 1vh1B1 PRO 102 HA 0.05 0.08 -0.01 -0.51 4.44 4.05 1vh1B1 PRO 102 HB2 -0.06 -0.02 -0.05 -0.04 2.28 2.11 1vh1B1 PRO 102 HB3 0.09 0.04 -0.14 -0.04 2.02 1.97 1vh1B1 PRO 102 HG2 -0.07 -0.01 -0.03 -0.04 2.03 1.88 1vh1B1 PRO 102 HG3 -0.02 0.04 -0.07 -0.04 2.03 1.94 1vh1B1 PRO 102 HD2 -0.02 0.12 0.13 -0.04 3.68 3.86 1vh1B1 PRO 102 HD3 0.00 0.20 -0.40 -0.04 3.65 3.42 1vh1B1 ILE 104 HA -0.02 -0.08 0.23 -0.75 4.18 3.56 1vh1B1 ILE 104 HB -0.03 -0.00 0.06 -0.04 1.89 1.87 1vh1B1 ILE 104 HG12 -0.03 0.05 -0.22 -0.04 1.49 1.25 1vh1B1 ILE 104 HG13 -0.04 -0.05 -0.00 -0.04 1.21 1.08 1vh1B1 ILE 104 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.79 1vh1B1 ILE 104 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.66 1vh1B1 PRO 105 HA -0.00 0.09 0.47 -0.51 4.44 4.50 1vh1B1 PRO 105 HB2 -0.01 -0.21 0.03 -0.04 2.28 2.05 1vh1B1 PRO 105 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1vh1B1 PRO 105 HG2 -0.02 -0.08 0.11 -0.04 2.03 2.00 1vh1B1 PRO 105 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1vh1B1 PRO 105 HD2 -0.02 0.09 0.17 -0.04 3.68 3.87 1vh1B1 PRO 105 HD3 -0.02 0.17 0.13 -0.04 3.65 3.90 1vh1B1 ALA 106 H 0.01 0.20 0.21 -0.55 8.40 8.27 1vh1B1 ALA 106 HA 0.03 0.15 0.30 -0.75 4.34 4.06 1vh1B1 ALA 106 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 1vh1B1 THR 107 H 0.00 0.02 -0.43 -0.55 8.28 7.33 1vh1B1 THR 107 HA 0.01 0.23 0.72 -0.75 4.39 4.59 1vh1B1 THR 107 HB -0.00 0.00 0.02 -0.04 4.32 4.30 1vh1B1 THR 107 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 1vh1B1 ILE 108 H -0.02 0.39 -0.11 -0.55 8.25 7.96 1vh1B1 ILE 108 HA -0.04 0.08 0.56 -0.75 4.18 4.03 1vh1B1 ILE 108 HB -0.05 -0.02 0.08 -0.04 1.89 1.86 1vh1B1 ILE 108 HG12 -0.03 0.19 -0.00 -0.04 1.49 1.61 1vh1B1 ILE 108 HG13 -0.05 0.03 -0.32 -0.04 1.21 0.83 1vh1B1 ILE 108 HG23 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1vh1B1 ILE 108 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1vh1B1 ILE 109 H -0.02 0.28 -0.38 -0.55 8.25 7.58 1vh1B1 ILE 109 HA -0.08 0.05 0.36 -0.75 4.18 3.76 1vh1B1 ILE 109 HB 0.03 0.15 -0.01 -0.04 1.89 2.02 1vh1B1 ILE 109 HG12 -0.01 -0.03 -0.12 -0.04 1.49 1.29 1vh1B1 ILE 109 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.02 1vh1B1 ILE 109 HG23 0.04 0.00 -0.16 -0.04 0.93 0.77 1vh1B1 ILE 109 HD13 0.04 0.03 -0.22 -0.04 0.88 0.69 1vh1B1 ARG 110 H -0.03 0.25 -0.29 -0.55 8.46 7.84 1vh1B1 ARG 110 HA -0.25 0.10 0.43 -0.75 4.34 3.87 1vh1B1 ARG 110 HB2 -0.01 0.06 0.17 -0.04 1.90 2.09 1vh1B1 ARG 110 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.69 1vh1B1 ARG 110 HG2 0.19 0.07 0.11 -0.04 1.67 2.00 1vh1B1 ARG 110 HG3 0.08 0.15 0.21 -0.04 1.67 2.07 1vh1B1 ARG 110 HD2 0.08 0.03 0.07 -0.04 3.22 3.36 1vh1B1 ARG 110 HD3 0.05 -0.14 0.04 -0.04 3.22 3.13 1vh1B1 GLN 111 H -0.06 0.53 -0.16 -0.55 8.47 8.24 1vh1B1 GLN 111 HA -0.05 -0.01 0.34 -0.75 4.36 3.88 1vh1B1 GLN 111 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 1vh1B1 GLN 111 HB3 -0.05 0.02 0.22 -0.04 2.02 2.17 1vh1B1 GLN 111 HG2 -0.04 0.06 -0.15 -0.04 2.40 2.24 1vh1B1 GLN 111 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.18 1vh1B1 GLN 111 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 1vh1B1 GLN 111 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 1vh1B1 VAL 112 H -0.10 0.58 -0.32 -0.55 8.24 7.84 1vh1B1 VAL 112 HA -0.07 -0.00 0.21 -0.75 4.13 3.51 1vh1B1 VAL 112 HB -0.13 0.10 0.04 -0.04 2.12 2.08 1vh1B1 VAL 112 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 1vh1B1 VAL 112 HG23 -0.08 0.03 -0.10 -0.04 0.95 0.76 1vh1B1 ALA 113 H -0.31 0.44 -0.28 -0.55 8.40 7.71 1vh1B1 ALA 113 HA -0.23 -0.01 0.25 -0.75 4.34 3.60 1vh1B1 ALA 113 HB3 -0.81 0.02 -0.01 -0.04 1.41 0.57 1vh1B1 ASP 114 H -0.16 0.76 -0.07 -0.55 8.40 8.38 1vh1B1 ASP 114 HA -0.05 0.03 0.49 -0.75 4.63 4.35 1vh1B1 ASP 114 HB2 -0.05 0.06 0.11 -0.04 2.71 2.78 1vh1B1 ASP 114 HB3 -0.03 -0.09 0.03 -0.04 2.70 2.57 1vh1B1 ASN 115 H -0.07 0.77 -0.07 -0.55 8.53 8.62 1vh1B1 ASN 115 HA -0.08 -0.05 0.30 -0.75 4.76 4.17 1vh1B1 ASN 115 HB2 -0.02 0.14 0.05 -0.04 2.88 3.01 1vh1B1 ASN 115 HB3 -0.06 -0.10 -0.02 -0.04 2.79 2.57 1vh1B1 ASN 115 HD21 -0.02 -0.09 -0.02 -0.04 7.03 6.87 1vh1B1 ASN 115 HD22 -0.05 -0.08 -0.08 -0.04 7.74 7.49 1vh1B1 LEU 116 H -0.06 0.46 -0.34 -0.55 8.37 7.88 1vh1B1 LEU 116 HA -0.03 -0.06 0.28 -0.75 4.35 3.78 1vh1B1 LEU 116 HB2 -0.04 0.04 -0.02 -0.04 1.64 1.58 1vh1B1 LEU 116 HB3 -0.05 0.12 0.07 -0.04 1.64 1.75 1vh1B1 LEU 116 HG -0.01 0.03 -0.14 -0.04 1.64 1.48 1vh1B1 LEU 116 HD13 -0.03 0.00 -0.57 -0.04 0.93 0.29 1vh1B1 LEU 116 HD23 0.02 -0.04 -0.15 -0.04 0.89 0.68 1vh1B1 ALA 117 H -0.04 0.32 -0.26 -0.55 8.40 7.88 1vh1B1 ALA 117 HA -0.00 0.06 0.48 -0.75 4.34 4.12 1vh1B1 ALA 117 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1vh1B1 GLN 118 H -0.04 0.56 -0.01 -0.55 8.47 8.44 1vh1B1 GLN 118 HA -0.02 -0.05 0.43 -0.75 4.36 3.97 1vh1B1 GLN 118 HB2 -0.07 0.06 0.11 -0.04 2.15 2.21 1vh1B1 GLN 118 HB3 -0.04 -0.11 -0.06 -0.04 2.02 1.77 1vh1B1 GLN 118 HG2 -0.02 -0.08 0.01 -0.04 2.40 2.26 1vh1B1 GLN 118 HG3 -0.03 0.13 0.01 -0.04 2.39 2.46 1vh1B1 GLN 118 HE21 -0.03 -0.06 -0.11 -0.04 6.97 6.73 1vh1B1 GLN 118 HE22 -0.03 0.00 -0.16 -0.04 7.69 7.46 1vh1B1 ARG 119 H -0.05 0.38 -0.19 -0.55 8.46 8.04 1vh1B1 ARG 119 HA -0.00 0.04 0.62 -0.75 4.34 4.24 1vh1B1 ARG 119 HB2 -0.05 0.18 0.12 -0.04 1.90 2.10 1vh1B1 ARG 119 HB3 0.05 -0.22 0.17 -0.04 1.80 1.75 1vh1B1 ARG 119 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.51 1vh1B1 ARG 119 HG3 -0.13 -0.02 -0.06 -0.04 1.67 1.41 1vh1B1 ARG 119 HD2 -0.47 0.10 -0.01 -0.04 3.22 2.80 1vh1B1 ARG 119 HD3 -0.53 -0.09 -0.01 -0.04 3.22 2.55 1vh1B1 GLN 120 H 0.04 0.02 0.02 -0.55 8.47 8.01 1vh1B1 GLN 120 HA 0.02 0.33 0.73 -0.75 4.36 4.69 1vh1B1 GLN 120 HB2 0.02 -0.11 0.04 -0.04 2.15 2.07 1vh1B1 GLN 120 HB3 0.03 -0.06 0.20 -0.04 2.02 2.15 1vh1B1 GLN 120 HG2 0.01 0.16 -0.30 -0.04 2.40 2.23 1vh1B1 GLN 120 HG3 0.02 -0.11 -0.02 -0.04 2.39 2.24 1vh1B1 GLN 120 HE21 0.03 -0.03 0.04 -0.04 6.97 6.96 1vh1B1 GLN 120 HE22 0.03 -0.10 0.05 -0.04 7.69 7.62 1vh1B1 VAL 121 H 0.05 0.08 -0.06 -0.55 8.24 7.76 1vh1B1 VAL 121 HA 0.08 0.04 0.59 -0.75 4.13 4.08 1vh1B1 VAL 121 HB 0.23 -0.06 0.10 -0.04 2.12 2.35 1vh1B1 VAL 121 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1vh1B1 VAL 121 HG23 0.28 -0.00 -0.06 -0.04 0.95 1.13 1vh1B1 GLY 122 H -0.02 0.17 0.15 -0.55 8.43 8.18 1vh1B1 GLY 122 HA2 -0.29 0.13 0.50 -0.51 4.01 3.84 1vh1B1 GLY 122 HA3 -0.64 0.02 0.27 -0.51 4.01 3.16 1vh1B1 ALA 124 HA 0.06 -0.02 0.41 -0.75 4.34 4.03 1vh1B1 ALA 124 HB3 0.00 -0.03 0.04 -0.04 1.41 1.38 1vh1B1 THR 125 H 0.04 0.66 0.37 -0.55 8.28 8.80 1vh1B1 THR 125 HA -0.06 0.45 1.41 -0.75 4.39 5.44 1vh1B1 THR 125 HB 0.18 -0.12 0.36 -0.04 4.32 4.70 1vh1B1 THR 125 HG23 -0.12 0.06 0.17 -0.04 1.22 1.29 1vh1B1 LEU 126 H 0.00 0.31 0.37 -0.55 8.37 8.50 1vh1B1 LEU 126 HA -0.04 0.30 0.93 -0.75 4.35 4.78 1vh1B1 LEU 126 HB2 -0.06 0.04 -0.17 -0.04 1.64 1.41 1vh1B1 LEU 126 HB3 -0.08 -0.05 0.08 -0.04 1.64 1.55 1vh1B1 LEU 126 HG -0.04 0.04 0.16 -0.04 1.64 1.75 1vh1B1 LEU 126 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1vh1B1 LEU 126 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 1vh1B1 ALA 127 H -0.03 0.58 0.46 -0.55 8.40 8.86 1vh1B1 ALA 127 HA 0.02 0.20 0.71 -0.75 4.34 4.51 1vh1B1 ALA 127 HB3 -0.00 -0.02 -0.14 -0.04 1.41 1.21 1vh1B1 VAL 128 H -0.02 0.68 0.32 -0.55 8.24 8.67 1vh1B1 VAL 128 HA -0.04 0.27 0.88 -0.75 4.13 4.49 1vh1B1 VAL 128 HB -0.04 -0.05 -0.06 -0.04 2.12 1.92 1vh1B1 VAL 128 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.79 1vh1B1 VAL 128 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.89 1vh1B1 PRO 129 HA -0.11 0.22 0.59 -0.51 4.44 4.64 1vh1B1 PRO 129 HB2 -0.43 -0.05 -0.02 -0.04 2.28 1.73 1vh1B1 PRO 129 HB3 -0.16 0.10 0.05 -0.04 2.02 1.97 1vh1B1 PRO 129 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1vh1B1 PRO 129 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1vh1B1 PRO 129 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 1vh1B1 PRO 129 HD3 -0.04 0.30 0.23 -0.04 3.65 4.11 1vh1B1 ILE 130 H -0.09 0.57 0.16 -0.55 8.25 8.34 1vh1B1 ILE 130 HA -0.13 0.14 0.79 -0.75 4.18 4.22 1vh1B1 ILE 130 HB 0.06 -0.04 -0.00 -0.04 1.89 1.87 1vh1B1 ILE 130 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.30 1vh1B1 ILE 130 HG13 -0.01 0.03 -0.30 -0.04 1.21 0.89 1vh1B1 ILE 130 HG23 -0.05 -0.12 -0.07 -0.04 0.93 0.65 1vh1B1 ILE 130 HD13 -0.05 0.00 -0.27 -0.04 0.88 0.52 1vh1B1 HIS 131 H -0.03 0.19 0.03 -0.55 8.41 8.05 1vh1B1 HIS 131 HA 0.05 0.25 0.71 -0.75 4.63 4.89 1vh1B1 HIS 131 HB2 0.02 -0.00 0.09 -0.04 3.26 3.32 1vh1B1 HIS 131 HB3 0.02 -0.02 0.20 -0.04 3.20 3.36 1vh1B1 HIS 131 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.87 1vh1B1 HIS 131 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1vh1B1 ASN 132 H 0.05 0.20 -0.22 -0.55 8.53 8.01 1vh1B1 ASN 132 HA 0.05 0.12 0.68 -0.75 4.76 4.85 1vh1B1 ASN 132 HB2 0.04 0.21 -0.06 -0.04 2.88 3.03 1vh1B1 ASN 132 HB3 0.02 -0.02 -0.05 -0.04 2.79 2.70 1vh1B1 ASN 132 HD21 0.00 0.04 -0.05 -0.04 7.03 6.99 1vh1B1 ASN 132 HD22 0.01 0.10 -0.03 -0.04 7.74 7.77 1vh1B1 ALA 133 H 0.04 0.25 0.08 -0.55 8.40 8.23 1vh1B1 ALA 133 HA 0.09 0.07 0.25 -0.75 4.34 3.99 1vh1B1 ALA 133 HB3 0.05 0.05 -0.13 -0.04 1.41 1.33 1vh1B1 GLU 134 H 0.02 0.09 -0.11 -0.55 8.60 8.05 1vh1B1 GLU 134 HA 0.02 0.11 0.21 -0.75 4.29 3.88 1vh1B1 GLU 135 H 0.00 0.03 -0.40 -0.55 8.60 7.69 1vh1B1 GLU 135 HA -0.01 0.08 0.49 -0.75 4.29 4.09 1vh1B1 GLU 135 HB2 -0.01 -0.11 0.07 -0.04 2.09 2.00 1vh1B1 GLU 135 HB3 -0.04 0.06 0.07 -0.04 1.99 2.03 1vh1B1 GLU 135 HG2 -0.03 0.06 -0.03 -0.04 2.34 2.30 1vh1B1 GLU 135 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32 1vh1B1 ALA 136 H -0.09 0.32 -0.07 -0.55 8.40 8.02 1vh1B1 ALA 136 HA -0.36 0.05 0.21 -0.75 4.34 3.49 1vh1B1 ALA 136 HB3 -0.77 -0.03 0.02 -0.04 1.41 0.59 1vh1B1 PHE 137 H 0.13 0.37 -0.38 -0.55 8.34 7.90 1vh1B1 PHE 137 HA -0.07 0.13 0.71 -0.75 4.62 4.63 1vh1B1 PHE 137 HB2 -0.10 0.03 0.04 -0.04 3.15 3.07 1vh1B1 PHE 137 HB3 -0.07 -0.06 0.15 -0.04 3.06 3.05 1vh1B1 PHE 137 HD2 -0.13 0.13 0.01 -0.04 7.28 7.25 1vh1B1 PHE 137 HE2 -0.40 -0.04 -0.04 -0.04 7.38 6.86 1vh1B1 PHE 137 HZ -2.08 -0.03 0.02 -0.04 7.32 5.19 1vh1B1 ASN 138 H -0.01 0.52 -0.35 -0.55 8.53 8.15 1vh1B1 ASN 138 HA 0.04 0.10 0.74 -0.75 4.76 4.88 1vh1B1 ASN 138 HB2 0.02 0.22 0.19 -0.04 2.88 3.26 1vh1B1 ASN 138 HB3 -0.00 0.05 0.31 -0.04 2.79 3.10 1vh1B1 ASN 138 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.95 1vh1B1 ASN 138 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1vh1B1 PRO 139 HA 0.03 0.32 0.33 -0.51 4.44 4.60 1vh1B1 PRO 139 HB2 0.03 -0.01 0.08 -0.04 2.28 2.34 1vh1B1 PRO 139 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1vh1B1 PRO 139 HG2 0.03 -0.03 0.06 -0.04 2.03 2.04 1vh1B1 PRO 139 HG3 0.04 -0.00 0.11 -0.04 2.03 2.13 1vh1B1 PRO 139 HD2 0.03 -0.01 0.29 -0.04 3.68 3.96 1vh1B1 PRO 139 HD3 0.05 0.38 0.35 -0.04 3.65 4.40 1vh1B1 ASN 140 H 0.02 -0.03 -0.66 -0.55 8.53 7.31 1vh1B1 ASN 140 HA 0.02 0.15 0.82 -0.75 4.76 5.01 1vh1B1 ASN 140 HB2 0.01 -0.04 -0.02 -0.04 2.88 2.78 1vh1B1 ASN 140 HB3 0.01 -0.01 -0.00 -0.04 2.79 2.74 1vh1B1 ASN 140 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 1vh1B1 ASN 140 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.66 1vh1B1 ALA 141 H 0.01 0.52 0.06 -0.55 8.40 8.44 1vh1B1 ALA 141 HA 0.01 0.02 0.76 -0.75 4.34 4.38 1vh1B1 ALA 141 HB3 -0.01 0.02 0.18 -0.04 1.41 1.56 1vh1B1 VAL 142 H 0.05 0.14 0.07 -0.55 8.24 7.95 1vh1B1 VAL 142 HA 0.06 0.22 0.74 -0.75 4.13 4.39 1vh1B1 VAL 142 HB 0.17 -0.02 0.13 -0.04 2.12 2.36 1vh1B1 VAL 142 HG13 0.21 -0.04 -0.16 -0.04 0.97 0.95 1vh1B1 VAL 142 HG23 0.08 0.02 -0.11 -0.04 0.95 0.90 1vh1B1 LYS 143 H 0.05 0.72 0.40 -0.55 8.42 9.04 1vh1B1 LYS 143 HA 0.05 0.30 1.10 -0.75 4.32 5.02 1vh1B1 LYS 143 HB2 0.06 0.15 0.21 -0.04 1.87 2.25 1vh1B1 LYS 143 HB3 0.11 0.08 0.16 -0.04 1.79 2.10 1vh1B1 LYS 143 HG2 0.10 -0.14 0.02 -0.04 1.46 1.41 1vh1B1 LYS 143 HG3 0.02 -0.03 -0.23 -0.04 1.46 1.18 1vh1B1 LYS 143 HD2 -0.11 -0.14 0.09 -0.04 1.69 1.48 1vh1B1 LYS 143 HD3 -0.14 -0.09 -0.03 -0.04 1.68 1.38 1vh1B1 LYS 143 HE2 0.00 0.08 0.05 -0.04 2.99 3.08 1vh1B1 LYS 143 HE3 0.01 0.16 -0.13 -0.04 2.99 2.98 1vh1B1 VAL 144 H -0.03 0.46 0.31 -0.55 8.24 8.43 1vh1B1 VAL 144 HA -0.31 0.23 1.07 -0.75 4.13 4.36 1vh1B1 VAL 144 HB -0.50 -0.02 -0.14 -0.04 2.12 1.41 1vh1B1 VAL 144 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.68 1vh1B1 VAL 144 HG23 -0.96 0.01 -0.14 -0.04 0.95 -0.17 1vh1B1 VAL 145 H -0.19 0.51 0.26 -0.55 8.24 8.28 1vh1B1 VAL 145 HA -0.09 0.22 0.96 -0.75 4.13 4.48 1vh1B1 VAL 145 HB 0.01 -0.09 0.10 -0.04 2.12 2.10 1vh1B1 VAL 145 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.89 1vh1B1 VAL 145 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 1vh1B1 LEU 146 H -0.08 0.21 0.15 -0.55 8.37 8.10 1vh1B1 LEU 146 HA -0.07 0.21 1.02 -0.75 4.35 4.76 1vh1B1 LEU 146 HB2 -0.09 -0.03 0.02 -0.04 1.64 1.50 1vh1B1 LEU 146 HB3 -0.06 0.11 -0.10 -0.04 1.64 1.55 1vh1B1 LEU 146 HG -0.14 0.10 -0.16 -0.04 1.64 1.39 1vh1B1 LEU 146 HD13 -0.19 -0.02 -0.38 -0.04 0.93 0.29 1vh1B1 LEU 146 HD23 -0.12 -0.00 -0.15 -0.04 0.89 0.57 1vh1B1 ASP 147 H 0.01 0.63 0.16 -0.55 8.40 8.65 1vh1B1 ASP 147 HA 0.01 0.14 0.69 -0.75 4.63 4.72 1vh1B1 ASP 147 HB2 0.04 -0.05 0.13 -0.04 2.71 2.79 1vh1B1 ASP 147 HB3 0.04 0.09 0.00 -0.04 2.70 2.80 1vh1B1 ALA 148 H 0.02 0.15 0.14 -0.55 8.40 8.16 1vh1B1 ALA 148 HA 0.01 0.12 0.30 -0.75 4.34 4.01 1vh1B1 ALA 148 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1vh1B1 GLU 149 H 0.10 0.00 -0.29 -0.55 8.60 7.86 1vh1B1 GLU 149 HA 0.09 0.18 0.56 -0.75 4.29 4.37 1vh1B1 GLU 149 HB2 0.18 -0.07 0.06 -0.04 2.09 2.21 1vh1B1 GLU 149 HB3 0.50 -0.01 -0.02 -0.04 1.99 2.42 1vh1B1 GLU 149 HG2 0.14 -0.00 0.02 -0.04 2.34 2.45 1vh1B1 GLU 149 HG3 0.20 0.05 0.07 -0.04 2.34 2.63 1vh1B1 GLY 150 H 0.03 0.50 -0.35 -0.55 8.43 8.06 1vh1B1 GLY 150 HA2 -0.10 0.06 0.28 -0.51 4.01 3.74 1vh1B1 GLY 150 HA3 -0.15 0.16 0.55 -0.51 4.01 4.06 1vh1B1 TYR 151 H 0.21 -0.10 -0.32 -0.55 8.29 7.52 1vh1B1 TYR 151 HA 0.02 0.17 0.66 -0.75 4.56 4.65 1vh1B1 TYR 151 HB2 0.04 -0.14 0.02 -0.04 3.06 2.94 1vh1B1 TYR 151 HB3 0.05 0.09 0.00 -0.04 2.98 3.08 1vh1B1 TYR 151 HD2 0.09 -0.09 -0.21 -0.04 7.15 6.90 1vh1B1 TYR 151 HE2 0.07 -0.00 -0.07 -0.04 6.85 6.81 1vh1B1 ALA 152 H 0.12 0.53 0.31 -0.55 8.40 8.82 1vh1B1 ALA 152 HA -0.09 0.16 0.78 -0.75 4.34 4.44 1vh1B1 ALA 152 HB3 -0.12 -0.00 -0.04 -0.04 1.41 1.20 1vh1B1 LEU 153 H -0.04 0.63 0.32 -0.55 8.37 8.74 1vh1B1 LEU 153 HA 0.07 0.10 0.56 -0.75 4.35 4.33 1vh1B1 LEU 153 HB2 0.01 0.06 -0.02 -0.04 1.64 1.66 1vh1B1 LEU 153 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.52 1vh1B1 LEU 153 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 1vh1B1 LEU 153 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 1vh1B1 LEU 153 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.56 1vh1B1 TYR 154 H 0.01 0.26 0.26 -0.55 8.29 8.28 1vh1B1 TYR 154 HA 0.10 0.15 0.53 -0.75 4.56 4.60 1vh1B1 TYR 154 HB2 0.03 0.03 -0.29 -0.04 3.06 2.79 1vh1B1 TYR 154 HB3 0.01 -0.07 -0.11 -0.04 2.98 2.77 1vh1B1 TYR 154 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.17 1vh1B1 TYR 154 HE2 0.07 -0.07 -0.01 -0.04 6.85 6.81 1vh1B1 PHE 155 H -0.47 0.26 0.16 -0.55 8.34 7.74 1vh1B1 PHE 155 HA -0.18 0.35 0.91 -0.75 4.62 4.95 1vh1B1 PHE 155 HB2 -0.21 -0.08 0.00 -0.04 3.15 2.82 1vh1B1 PHE 155 HB3 -0.17 0.05 -0.03 -0.04 3.06 2.87 1vh1B1 PHE 155 HD2 -0.21 -0.00 -0.21 -0.04 7.28 6.82 1vh1B1 PHE 155 HE2 -0.69 0.02 -0.13 -0.04 7.38 6.54 1vh1B1 PHE 155 HZ -0.18 0.03 -0.15 -0.04 7.32 6.98 1vh1B1 SER 156 H -0.03 0.73 0.31 -0.55 8.46 8.93 1vh1B1 SER 156 HA -0.12 0.09 0.63 -0.75 4.49 4.34 1vh1B1 SER 156 HB2 -0.25 0.03 -0.47 -0.04 3.95 3.22 1vh1B1 SER 156 HB3 0.04 0.09 -0.15 -0.04 3.93 3.86 1vh1B1 ARG 157 H 0.03 0.12 0.20 -0.55 8.46 8.25 1vh1B1 ARG 157 HA 0.03 0.25 0.69 -0.75 4.34 4.56 1vh1B1 ARG 157 HB2 0.04 -0.08 0.13 -0.04 1.90 1.94 1vh1B1 ARG 157 HB3 0.03 0.03 0.26 -0.04 1.80 2.09 1vh1B1 ARG 157 HG2 0.04 0.02 -0.03 -0.04 1.67 1.66 1vh1B1 ARG 157 HG3 0.03 -0.13 0.02 -0.04 1.67 1.55 1vh1B1 ARG 157 HD2 0.03 -0.06 0.12 -0.04 3.22 3.28 1vh1B1 ARG 157 HD3 0.03 0.18 0.17 -0.04 3.22 3.56 1vh1B1 ALA 158 H 0.07 -0.13 -0.10 -0.55 8.40 7.69 1vh1B1 ALA 158 HA 0.08 0.12 0.50 -0.75 4.34 4.28 1vh1B1 ALA 158 HB3 0.11 -0.02 -0.03 -0.04 1.41 1.43 1vh1B1 THR 159 H 0.16 0.07 0.02 -0.55 8.28 7.98 1vh1B1 THR 159 HA -0.04 0.31 0.64 -0.75 4.39 4.54 1vh1B1 THR 159 HB 0.23 -0.13 0.14 -0.04 4.32 4.52 1vh1B1 THR 159 HG23 -0.78 0.02 -0.15 -0.04 1.22 0.28 1vh1B1 ILE 160 H 0.21 0.46 0.03 -0.55 8.25 8.40 1vh1B1 ILE 160 HA 0.31 -0.04 0.44 -0.75 4.18 4.14 1vh1B1 ILE 160 HB 0.16 -0.07 -0.04 -0.04 1.89 1.90 1vh1B1 ILE 160 HG12 0.13 0.17 -0.16 -0.04 1.49 1.59 1vh1B1 ILE 160 HG13 0.10 0.01 -0.38 -0.04 1.21 0.89 1vh1B1 ILE 160 HG23 0.22 -0.02 -0.35 -0.04 0.93 0.73 1vh1B1 ILE 160 HD13 0.20 -0.02 -0.27 -0.04 0.88 0.74 1vh1B1 PRO 161 HA 0.11 0.01 0.32 -0.51 4.44 4.37 1vh1B1 PRO 161 HB2 -0.12 0.03 -0.16 -0.04 2.28 1.99 1vh1B1 PRO 161 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1vh1B1 PRO 161 HG2 -0.35 -0.05 -0.01 -0.04 2.03 1.58 1vh1B1 PRO 161 HG3 -0.15 0.06 0.06 -0.04 2.03 1.97 1vh1B1 PRO 161 HD2 -0.57 0.02 0.12 -0.04 3.68 3.22 1vh1B1 PRO 161 HD3 -0.11 0.20 0.21 -0.04 3.65 3.91 1vh1B1 TRP 162 H 0.33 0.10 0.10 -0.55 7.97 7.95 1vh1B1 TRP 162 HA 0.26 0.16 0.51 -0.75 4.62 4.80 1vh1B1 TRP 162 HB2 0.12 0.11 0.14 -0.04 3.23 3.55 1vh1B1 TRP 162 HB3 0.06 -0.08 0.15 -0.04 3.23 3.31 1vh1B1 TRP 162 HD1 0.06 -0.12 -0.20 -0.04 7.22 6.91 1vh1B1 TRP 162 HE1 0.17 0.02 -0.13 -0.04 10.20 10.22 1vh1B1 TRP 162 HE3 0.23 0.27 0.07 -0.04 7.59 8.11 1vh1B1 TRP 162 HZ2 0.25 0.06 -0.07 -0.04 7.44 7.64 1vh1B1 TRP 162 HZ3 0.12 0.00 0.02 -0.04 7.13 7.23 1vh1B1 TRP 162 HH2 0.14 0.01 -0.01 -0.04 7.19 7.28 1vh1B1 ASP 163 H -1.04 0.24 0.09 -0.55 8.40 7.15 1vh1B1 ASP 163 HA -0.38 0.09 0.66 -0.75 4.63 4.24 1vh1B1 ASP 163 HB2 -0.64 0.11 0.11 -0.04 2.71 2.25 1vh1B1 ASP 163 HB3 -1.56 0.01 0.23 -0.04 2.70 1.34 1vh1B1 ARG 164 H -0.10 0.29 0.04 -0.55 8.46 8.14 1vh1B1 ARG 164 HA 0.13 0.13 0.24 -0.75 4.34 4.09 1vh1B1 ARG 164 HB2 0.21 0.08 0.07 -0.04 1.90 2.22 1vh1B1 ARG 164 HB3 0.06 -0.07 0.07 -0.04 1.80 1.82 1vh1B1 ARG 164 HG2 0.24 0.01 -0.12 -0.04 1.67 1.77 1vh1B1 ARG 164 HG3 0.31 0.04 -0.03 -0.04 1.67 1.95 1vh1B1 ARG 164 HD2 0.12 0.02 -0.08 -0.04 3.22 3.23 1vh1B1 ARG 164 HD3 0.11 0.02 -0.03 -0.04 3.22 3.28 1vh1B1 ASP 165 H -0.07 0.10 -0.05 -0.55 8.40 7.83 1vh1B1 ASP 165 HA 0.02 0.12 0.43 -0.75 4.63 4.45 1vh1B1 ASP 165 HB2 -0.06 -0.05 0.10 -0.04 2.71 2.65 1vh1B1 ASP 165 HB3 -0.02 0.06 0.00 -0.04 2.70 2.70 1vh1B1 ARG 166 H -0.19 0.06 -0.19 -0.55 8.46 7.59 1vh1B1 ARG 166 HA 0.00 0.07 0.30 -0.75 4.34 3.96 1vh1B1 ARG 166 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 1vh1B1 ARG 166 HB3 -0.10 -0.08 0.08 -0.04 1.80 1.65 1vh1B1 ARG 166 HG2 -0.27 0.06 0.02 -0.04 1.67 1.44 1vh1B1 ARG 166 HG3 0.17 0.11 -0.11 -0.04 1.67 1.81 1vh1B1 ARG 166 HD2 -0.14 -0.06 -0.00 -0.04 3.22 2.97 1vh1B1 ARG 166 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 1vh1B1 PHE 167 H -0.24 0.40 -0.18 -0.55 8.34 7.76 1vh1B1 PHE 167 HA -0.05 0.27 0.44 -0.75 4.62 4.53 1vh1B1 PHE 167 HB2 -0.38 0.06 0.01 -0.04 3.15 2.80 1vh1B1 PHE 167 HB3 -0.13 -0.05 0.06 -0.04 3.06 2.90 1vh1B1 PHE 167 HD2 -1.89 0.07 -0.06 -0.04 7.28 5.35 1vh1B1 PHE 167 HE2 -0.30 0.09 0.07 -0.04 7.38 7.20 1vh1B1 PHE 167 HZ 0.03 -0.00 0.01 -0.04 7.32 7.32 1vh1B1 ALA 168 H 0.10 0.29 -0.50 -0.55 8.40 7.74 1vh1B1 ALA 168 HA 0.18 -0.00 0.56 -0.75 4.34 4.32 1vh1B1 ALA 168 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 1vh1B1 GLU 169 H 0.08 0.31 -0.19 -0.55 8.60 8.26 1vh1B1 GLU 169 HA 0.05 0.09 0.66 -0.75 4.29 4.35 1vh1B1 GLY 170 H 0.11 0.53 0.28 -0.55 8.43 8.81 1vh1B1 GLY 170 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 1vh1B1 GLY 170 HA3 0.01 -0.03 0.42 -0.51 4.01 3.90 1vh1B1 LEU 171 H -0.12 0.15 0.15 -0.55 8.37 8.00 1vh1B1 LEU 171 HA -0.34 0.25 0.83 -0.75 4.35 4.34 1vh1B1 LEU 171 HB2 -0.33 -0.02 0.06 -0.04 1.64 1.31 1vh1B1 LEU 171 HB3 -0.91 0.02 0.13 -0.04 1.64 0.83 1vh1B1 LEU 171 HG -1.03 0.02 0.03 -0.04 1.64 0.61 1vh1B1 LEU 171 HD13 -0.35 0.02 -0.15 -0.04 0.93 0.41 1vh1B1 LEU 171 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 1vh1B1 GLU 172 H -0.08 0.09 -0.00 -0.55 8.60 8.06 1vh1B1 GLU 172 HA -0.13 0.17 0.62 -0.75 4.29 4.20 1vh1B1 GLU 172 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 1vh1B1 GLU 172 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 1vh1B1 GLU 172 HG2 -0.06 0.03 0.03 -0.04 2.34 2.30 1vh1B1 GLU 172 HG3 -0.11 0.01 -0.07 -0.04 2.34 2.13 1vh1B1 THR 173 H 0.02 0.13 -0.30 -0.55 8.28 7.57 1vh1B1 THR 173 HA 0.06 0.16 0.89 -0.75 4.39 4.74 1vh1B1 THR 173 HB 0.03 -0.03 -0.21 -0.04 4.32 4.08 1vh1B1 THR 173 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.04 1vh1B1 VAL 174 H 0.12 0.27 0.13 -0.55 8.24 8.20 1vh1B1 VAL 174 HA 0.33 0.11 0.77 -0.75 4.13 4.59 1vh1B1 VAL 174 HB 0.15 -0.13 -0.20 -0.04 2.12 1.90 1vh1B1 VAL 174 HG13 0.29 0.00 -0.26 -0.04 0.97 0.96 1vh1B1 VAL 174 HG23 0.28 0.03 -0.09 -0.04 0.95 1.13 1vh1B1 GLY 175 H 0.19 0.08 0.08 -0.55 8.43 8.23 1vh1B1 GLY 175 HA2 0.05 0.13 0.49 -0.51 4.01 4.17 1vh1B1 GLY 175 HA3 0.00 -0.07 0.42 -0.51 4.01 3.86 1vh1B1 ASP 176 H -0.01 0.09 0.15 -0.55 8.40 8.08 1vh1B1 ASP 176 HA 0.17 0.35 0.84 -0.75 4.63 5.23 1vh1B1 ASP 176 HB2 0.03 -0.06 0.06 -0.04 2.71 2.70 1vh1B1 ASP 176 HB3 0.10 0.05 0.20 -0.04 2.70 3.01 1vh1B1 ASN 177 H -0.10 -0.04 0.04 -0.55 8.53 7.88 1vh1B1 ASN 177 HA -0.09 0.24 0.69 -0.75 4.76 4.84 1vh1B1 ASN 177 HB2 -0.24 0.06 0.09 -0.04 2.88 2.75 1vh1B1 ASN 177 HB3 -0.17 -0.05 0.06 -0.04 2.79 2.59 1vh1B1 ASN 177 HD21 -1.39 0.06 -0.11 -0.04 7.03 5.56 1vh1B1 ASN 177 HD22 -0.65 0.05 -0.17 -0.04 7.74 6.92 1vh1B1 PHE 178 H 0.07 0.00 -0.12 -0.55 8.34 7.74 1vh1B1 PHE 178 HA -0.04 0.18 0.61 -0.75 4.62 4.62 1vh1B1 PHE 178 HB2 -0.04 -0.06 0.02 -0.04 3.15 3.03 1vh1B1 PHE 178 HB3 -0.05 0.12 -0.08 -0.04 3.06 3.01 1vh1B1 PHE 178 HD2 -0.02 0.12 -0.10 -0.04 7.28 7.24 1vh1B1 PHE 178 HE2 0.03 -0.12 -0.34 -0.04 7.38 6.91 1vh1B1 PHE 178 HZ 0.09 -0.07 -0.07 -0.04 7.32 7.22 1vh1B1 LEU 179 H 0.09 0.28 0.26 -0.55 8.37 8.45 1vh1B1 LEU 179 HA -0.01 0.17 0.81 -0.75 4.35 4.56 1vh1B1 LEU 179 HB2 -0.04 0.16 0.17 -0.04 1.64 1.88 1vh1B1 LEU 179 HB3 -0.04 -0.03 -0.09 -0.04 1.64 1.44 1vh1B1 LEU 179 HG -0.04 0.05 -0.36 -0.04 1.64 1.25 1vh1B1 LEU 179 HD13 -0.07 -0.01 -0.12 -0.04 0.93 0.68 1vh1B1 LEU 179 HD23 -0.04 -0.00 -0.30 -0.04 0.89 0.51 1vh1B1 ARG 180 H -0.01 0.95 0.29 -0.55 8.46 9.14 1vh1B1 ARG 180 HA 0.04 0.29 0.90 -0.75 4.34 4.81 1vh1B1 ARG 180 HB2 -0.01 -0.08 -0.01 -0.04 1.90 1.76 1vh1B1 ARG 180 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.85 1vh1B1 ARG 180 HG2 -0.00 0.19 -0.11 -0.04 1.67 1.71 1vh1B1 ARG 180 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 1vh1B1 ARG 180 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1vh1B1 ARG 180 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1vh1B1 HIS 181 H 0.16 0.75 0.26 -0.55 8.41 9.04 1vh1B1 HIS 181 HA 0.02 0.10 0.76 -0.75 4.63 4.76 1vh1B1 HIS 181 HB2 0.19 -0.02 -0.06 -0.04 3.26 3.33 1vh1B1 HIS 181 HB3 0.12 -0.00 0.07 -0.04 3.20 3.34 1vh1B1 HIS 181 HD2 0.11 0.17 0.20 -0.04 6.97 7.41 1vh1B1 HIS 181 HE1 -0.08 -0.10 -0.09 -0.04 7.75 7.43 1vh1B1 LEU 182 H -0.19 0.50 0.30 -0.55 8.37 8.43 1vh1B1 LEU 182 HA -0.24 0.20 0.87 -0.75 4.35 4.42 1vh1B1 LEU 182 HB2 -0.19 -0.03 -0.09 -0.04 1.64 1.28 1vh1B1 LEU 182 HB3 -0.15 -0.01 -0.02 -0.04 1.64 1.41 1vh1B1 LEU 182 HG -0.08 0.01 -0.19 -0.04 1.64 1.33 1vh1B1 LEU 182 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1vh1B1 LEU 182 HD23 -0.07 0.02 -0.27 -0.04 0.89 0.53 1vh1B1 GLY 183 H -0.24 0.18 0.04 -0.55 8.43 7.86 1vh1B1 GLY 183 HA2 -0.55 0.12 0.40 -0.51 4.01 3.47 1vh1B1 GLY 183 HA3 -0.19 -0.00 0.39 -0.51 4.01 3.70 1vh1B1 ILE 184 H -0.51 0.60 -0.03 -0.55 8.25 7.76 1vh1B1 ILE 184 HA -0.15 -0.12 0.77 -0.75 4.18 3.92 1vh1B1 ILE 184 HB -0.13 0.04 -0.09 -0.04 1.89 1.67 1vh1B1 ILE 184 HG12 -0.11 0.05 -0.15 -0.04 1.49 1.25 1vh1B1 ILE 184 HG13 -0.07 0.00 0.00 -0.04 1.21 1.10 1vh1B1 ILE 184 HG23 -0.15 0.00 -0.02 -0.04 0.93 0.72 1vh1B1 ILE 184 HD13 -0.07 0.01 -0.20 -0.04 0.88 0.57 1vh1B1 TYR 185 H -0.06 -0.04 0.14 -0.55 8.29 7.79 1vh1B1 TYR 185 HA -0.21 0.36 1.08 -0.75 4.56 5.03 1vh1B1 TYR 185 HB2 -0.24 -0.14 0.18 -0.04 3.06 2.82 1vh1B1 TYR 185 HB3 -0.93 0.15 -0.09 -0.04 2.98 2.07 1vh1B1 TYR 185 HD2 -0.09 0.08 -0.04 -0.04 7.15 7.05 1vh1B1 TYR 185 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1vh1B1 GLY 186 H -0.14 1.00 0.41 -0.55 8.43 9.15 1vh1B1 GLY 186 HA2 -0.08 0.16 0.96 -0.51 4.01 4.54 1vh1B1 GLY 186 HA3 -0.10 0.03 0.33 -0.51 4.01 3.76 1vh1B1 TYR 187 H 0.17 0.53 0.40 -0.55 8.29 8.84 1vh1B1 TYR 187 HA -0.05 0.13 0.38 -0.75 4.56 4.27 1vh1B1 TYR 187 HB2 0.13 -0.13 -0.02 -0.04 3.06 3.01 1vh1B1 TYR 187 HB3 -0.11 0.40 0.42 -0.04 2.98 3.65 1vh1B1 TYR 187 HD2 0.15 0.08 -0.08 -0.04 7.15 7.27 1vh1B1 TYR 187 HE2 -0.07 -0.06 -0.12 -0.04 6.85 6.56 1vh1B1 ARG 188 H 0.16 0.22 0.21 -0.55 8.46 8.50 1vh1B1 ARG 188 HA 0.06 0.35 0.53 -0.75 4.34 4.53 1vh1B1 ARG 188 HB2 0.11 -0.06 0.18 -0.04 1.90 2.09 1vh1B1 ARG 188 HB3 0.07 0.17 0.14 -0.04 1.80 2.13 1vh1B1 ARG 188 HG2 0.04 0.13 -0.24 -0.04 1.67 1.56 1vh1B1 ARG 188 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.59 1vh1B1 ARG 188 HD2 0.06 -0.03 0.01 -0.04 3.22 3.21 1vh1B1 ARG 188 HD3 0.04 -0.08 0.00 -0.04 3.22 3.14 1vh1B1 ALA 189 H 0.01 0.66 0.22 -0.55 8.40 8.74 1vh1B1 ALA 189 HA -0.03 -0.01 0.33 -0.75 4.34 3.89 1vh1B1 ALA 189 HB3 0.05 0.04 -0.08 -0.04 1.41 1.39 1vh1B1 GLY 190 H 0.03 0.58 0.00 -0.55 8.43 8.50 1vh1B1 GLY 190 HA2 -0.02 0.01 0.45 -0.51 4.01 3.94 1vh1B1 GLY 190 HA3 0.02 0.04 0.31 -0.51 4.01 3.86 1vh1B1 PHE 191 H 0.14 0.35 -0.29 -0.55 8.34 8.00 1vh1B1 PHE 191 HA -0.11 0.03 0.52 -0.75 4.62 4.31 1vh1B1 PHE 191 HB2 0.03 -0.04 0.14 -0.04 3.15 3.25 1vh1B1 PHE 191 HB3 0.01 0.12 0.14 -0.04 3.06 3.29 1vh1B1 PHE 191 HD2 0.08 0.00 -0.07 -0.04 7.28 7.26 1vh1B1 PHE 191 HE2 0.33 -0.02 -0.03 -0.04 7.38 7.61 1vh1B1 PHE 191 HZ 0.44 -0.03 -0.03 -0.04 7.32 7.65 1vh1B1 ILE 192 H -0.10 0.48 -0.10 -0.55 8.25 7.97 1vh1B1 ILE 192 HA -0.30 0.01 0.34 -0.75 4.18 3.48 1vh1B1 ILE 192 HB -0.16 0.12 0.07 -0.04 1.89 1.88 1vh1B1 ILE 192 HG12 -1.02 -0.04 -0.09 -0.04 1.49 0.30 1vh1B1 ILE 192 HG13 -0.34 0.20 -0.09 -0.04 1.21 0.94 1vh1B1 ILE 192 HG23 -0.21 -0.03 -0.17 -0.04 0.93 0.49 1vh1B1 ILE 192 HD13 -0.27 -0.00 -0.16 -0.04 0.88 0.40 1vh1B1 ARG 193 H -0.14 0.51 -0.21 -0.55 8.46 8.07 1vh1B1 ARG 193 HA -0.12 -0.00 0.24 -0.75 4.34 3.70 1vh1B1 ARG 193 HB2 -0.12 0.14 0.10 -0.04 1.90 1.98 1vh1B1 ARG 193 HB3 -0.12 -0.04 -0.07 -0.04 1.80 1.53 1vh1B1 ARG 193 HG2 -0.06 -0.03 -0.04 -0.04 1.67 1.50 1vh1B1 ARG 193 HG3 -0.05 0.14 -0.03 -0.04 1.67 1.69 1vh1B1 ARG 193 HD2 -0.03 -0.06 -0.09 -0.04 3.22 2.99 1vh1B1 ARG 193 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1vh1B1 ARG 194 H -0.33 0.38 -0.34 -0.55 8.46 7.61 1vh1B1 ARG 194 HA -0.52 -0.01 0.47 -0.75 4.34 3.52 1vh1B1 ARG 194 HB2 -0.38 -0.01 0.13 -0.04 1.90 1.59 1vh1B1 ARG 194 HB3 -0.70 0.16 0.25 -0.04 1.80 1.47 1vh1B1 ARG 194 HG2 -1.62 0.02 -0.12 -0.04 1.67 -0.10 1vh1B1 ARG 194 HG3 -0.82 -0.06 0.02 -0.04 1.67 0.77 1vh1B1 ARG 194 HD2 -0.20 -0.03 0.00 -0.04 3.22 2.95 1vh1B1 ARG 194 HD3 -0.25 0.00 0.01 -0.04 3.22 2.94 1vh1B1 TYR 195 H -0.61 0.73 -0.09 -0.55 8.29 7.77 1vh1B1 TYR 195 HA -0.77 -0.04 0.22 -0.75 4.56 3.21 1vh1B1 TYR 195 HB2 -0.55 0.02 0.05 -0.04 3.06 2.54 1vh1B1 TYR 195 HB3 -0.31 0.12 0.18 -0.04 2.98 2.92 1vh1B1 TYR 195 HD2 0.07 0.05 -0.26 -0.04 7.15 6.97 1vh1B1 TYR 195 HE2 0.11 -0.03 -0.06 -0.04 6.85 6.82 1vh1B1 VAL 196 H -0.08 0.58 -0.14 -0.55 8.24 8.05 1vh1B1 VAL 196 HA 0.06 0.08 0.41 -0.75 4.13 3.93 1vh1B1 VAL 196 HB 0.03 -0.06 0.11 -0.04 2.12 2.17 1vh1B1 VAL 196 HG13 0.10 0.01 -0.01 -0.04 0.97 1.03 1vh1B1 VAL 196 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 1vh1B1 ASN 197 H -0.28 0.37 -0.41 -0.55 8.53 7.66 1vh1B1 ASN 197 HA -0.08 0.01 0.59 -0.75 4.76 4.53 1vh1B1 ASN 197 HB2 -0.30 0.13 0.18 -0.04 2.88 2.85 1vh1B1 ASN 197 HB3 -0.16 -0.12 0.02 -0.04 2.79 2.49 1vh1B1 ASN 197 HD21 -0.08 -0.13 -0.05 -0.04 7.03 6.72 1vh1B1 ASN 197 HD22 -0.13 0.29 0.00 -0.04 7.74 7.86 1vh1B1 TRP 198 H -0.25 0.41 -0.17 -0.55 7.97 7.42 1vh1B1 TRP 198 HA -0.28 -0.06 0.52 -0.75 4.62 4.06 1vh1B1 TRP 198 HB2 -0.41 0.20 0.06 -0.04 3.23 3.03 1vh1B1 TRP 198 HB3 -0.55 0.05 -0.12 -0.04 3.23 2.56 1vh1B1 TRP 198 HD1 -0.55 -0.04 0.00 -0.04 7.22 6.59 1vh1B1 TRP 198 HE1 -0.29 -0.04 -0.01 -0.04 10.20 9.82 1vh1B1 TRP 198 HE3 -0.47 0.04 -0.06 -0.04 7.59 7.05 1vh1B1 TRP 198 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.34 1vh1B1 TRP 198 HZ3 -0.03 -0.10 -0.15 -0.04 7.13 6.82 1vh1B1 TRP 198 HH2 0.13 -0.04 -0.04 -0.04 7.19 7.19 1vh1B1 GLN 199 H 0.18 0.01 0.13 -0.55 8.47 8.25 1vh1B1 GLN 199 HA 0.10 0.11 0.44 -0.75 4.36 4.26 1vh1B1 PRO 200 HA -0.00 0.01 0.47 -0.51 4.44 4.41 1vh1B1 PRO 200 HB2 0.15 -0.03 -0.04 -0.04 2.28 2.33 1vh1B1 PRO 200 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 1vh1B1 PRO 200 HG2 0.11 -0.02 0.06 -0.04 2.03 2.15 1vh1B1 PRO 200 HG3 0.09 0.08 0.09 -0.04 2.03 2.25 1vh1B1 PRO 200 HD2 0.08 0.02 0.19 -0.04 3.68 3.92 1vh1B1 PRO 200 HD3 0.08 0.25 0.22 -0.04 3.65 4.15 1vh1B1 SER 201 H -0.22 0.05 0.16 -0.55 8.46 7.90 1vh1B1 SER 201 HA -0.61 0.26 0.72 -0.75 4.49 4.11 1vh1B1 SER 201 HB2 -1.95 0.01 0.11 -0.04 3.95 2.08 1vh1B1 SER 201 HB3 -0.54 0.14 0.10 -0.04 3.93 3.59 1vh1B1 PRO 202 HA -0.17 0.15 0.42 -0.51 4.44 4.33 1vh1B1 PRO 202 HB2 -0.28 0.03 -0.01 -0.04 2.28 1.98 1vh1B1 PRO 202 HB3 -0.21 0.07 0.09 -0.04 2.02 1.93 1vh1B1 PRO 202 HG2 -1.06 0.02 0.12 -0.04 2.03 1.06 1vh1B1 PRO 202 HG3 -0.45 0.09 0.09 -0.04 2.03 1.72 1vh1B1 PRO 202 HD2 -2.27 0.10 0.24 -0.04 3.68 1.70 1vh1B1 PRO 202 HD3 -0.72 0.28 0.22 -0.04 3.65 3.39 1vh1B1 LEU 203 H -0.71 0.18 -0.05 -0.55 8.37 7.25 1vh1B1 LEU 203 HA -0.11 0.07 0.40 -0.75 4.35 3.95 1vh1B1 LEU 203 HB2 -0.29 0.01 0.12 -0.04 1.64 1.44 1vh1B1 LEU 203 HB3 -0.13 0.02 -0.00 -0.04 1.64 1.49 1vh1B1 LEU 203 HG 0.12 0.02 0.04 -0.04 1.64 1.77 1vh1B1 LEU 203 HD13 0.29 0.02 -0.03 -0.04 0.93 1.16 1vh1B1 LEU 203 HD23 0.13 -0.00 0.06 -0.04 0.89 1.03 1vh1B1 GLU 204 H -0.33 0.08 -0.44 -0.55 8.60 7.36 1vh1B1 GLU 204 HA -0.08 0.14 0.29 -0.75 4.29 3.90 1vh1B1 GLU 204 HB2 -0.10 0.11 -0.05 -0.04 2.09 2.01 1vh1B1 GLU 204 HB3 -0.16 -0.16 -0.00 -0.04 1.99 1.63 1vh1B1 GLU 204 HG2 -0.56 0.36 0.04 -0.04 2.34 2.15 1vh1B1 GLU 204 HG3 -0.63 0.06 -0.27 -0.04 2.34 1.46 1vh1B1 HIS 205 H -0.26 0.19 -0.44 -0.55 8.41 7.35 1vh1B1 HIS 205 HA -0.02 0.13 0.51 -0.75 4.63 4.49 1vh1B1 HIS 205 HB2 -0.07 0.06 0.10 -0.04 3.26 3.31 1vh1B1 HIS 205 HB3 -0.03 -0.03 0.02 -0.04 3.20 3.11 1vh1B1 HIS 205 HD2 -0.01 0.04 -0.11 -0.04 6.97 6.84 1vh1B1 HIS 205 HE1 -0.04 -0.01 -0.11 -0.04 7.75 7.55 1vh1B1 ILE 206 H -0.01 0.26 -0.11 -0.55 8.25 7.84 1vh1B1 ILE 206 HA 0.03 0.02 0.36 -0.75 4.18 3.84 1vh1B1 ILE 206 HB 0.01 0.03 0.17 -0.04 1.89 2.05 1vh1B1 ILE 206 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1vh1B1 ILE 206 HG13 -0.01 0.14 0.08 -0.04 1.21 1.38 1vh1B1 ILE 206 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1vh1B1 ILE 206 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 1vh1B1 GLU 207 H 0.02 0.42 -0.10 -0.55 8.60 8.40 1vh1B1 GLU 207 HA 0.03 0.06 0.42 -0.75 4.29 4.05 1vh1B1 GLU 207 HB2 0.01 0.13 0.04 -0.04 2.09 2.23 1vh1B1 GLU 207 HB3 0.01 -0.06 -0.07 -0.04 1.99 1.83 1vh1B1 GLU 207 HG2 0.07 -0.06 -0.04 -0.04 2.34 2.28 1vh1B1 GLU 207 HG3 0.09 0.01 0.04 -0.04 2.34 2.44 1vh1B1 LEU 209 HA 0.04 -0.04 0.36 -0.75 4.35 3.95 1vh1B1 LEU 209 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 1vh1B1 LEU 209 HB3 -0.03 -0.14 -0.08 -0.04 1.64 1.35 1vh1B1 LEU 209 HG 0.02 0.17 -0.62 -0.04 1.64 1.17 1vh1B1 LEU 209 HD13 -0.01 -0.00 -0.25 -0.04 0.93 0.63 1vh1B1 LEU 209 HD23 0.06 0.01 0.00 -0.04 0.89 0.93 1vh1B1 GLU 210 H 0.05 0.19 0.13 -0.55 8.60 8.42 1vh1B1 GLU 210 HA 0.10 0.09 0.40 -0.75 4.29 4.13 1vh1B1 GLN 211 H -0.02 0.11 -0.32 -0.55 8.47 7.70 1vh1B1 GLN 211 HA 0.01 0.10 0.37 -0.75 4.36 4.08 1vh1B1 GLN 211 HB2 -0.56 0.04 -0.19 -0.04 2.15 1.40 1vh1B1 GLN 211 HB3 -0.37 0.07 -0.02 -0.04 2.02 1.66 1vh1B1 GLN 211 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.35 1vh1B1 GLN 211 HG3 -0.08 -0.08 -0.18 -0.04 2.39 2.01 1vh1B1 GLN 211 HE21 -0.78 0.04 -0.10 -0.04 6.97 6.09 1vh1B1 GLN 211 HE22 -0.78 0.01 -0.08 -0.04 7.69 6.79 1vh1B1 LEU 212 H -0.00 0.47 -0.32 -0.55 8.37 7.97 1vh1B1 LEU 212 HA 0.12 0.04 0.41 -0.75 4.35 4.16 1vh1B1 LEU 212 HB2 0.01 0.15 -0.01 -0.04 1.64 1.75 1vh1B1 LEU 212 HB3 0.10 -0.09 -0.01 -0.04 1.64 1.60 1vh1B1 LEU 212 HG -0.02 0.08 -0.02 -0.04 1.64 1.64 1vh1B1 LEU 212 HD13 0.05 0.04 -0.04 -0.04 0.93 0.94 1vh1B1 LEU 212 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.80 1vh1B1 ARG 213 H 0.10 0.42 -0.32 -0.55 8.46 8.11 1vh1B1 ARG 213 HA 0.02 -0.05 0.33 -0.75 4.34 3.89 1vh1B1 ARG 213 HB2 -0.03 -0.07 0.13 -0.04 1.90 1.89 1vh1B1 ARG 213 HB3 0.02 0.13 0.11 -0.04 1.80 2.02 1vh1B1 ARG 213 HG2 0.16 0.00 -0.13 -0.04 1.67 1.66 1vh1B1 ARG 213 HG3 0.18 -0.05 0.03 -0.04 1.67 1.78 1vh1B1 ARG 213 HD2 -1.04 -0.01 -0.04 -0.04 3.22 2.09 1vh1B1 ARG 213 HD3 0.01 0.21 -0.10 -0.04 3.22 3.29 1vh1B1 VAL 214 H 0.29 0.26 -0.31 -0.55 8.24 7.92 1vh1B1 VAL 214 HA 0.31 0.05 0.27 -0.75 4.13 4.01 1vh1B1 VAL 214 HB 0.33 0.12 0.02 -0.04 2.12 2.56 1vh1B1 VAL 214 HG13 0.59 0.02 -0.19 -0.04 0.97 1.35 1vh1B1 VAL 214 HG23 0.74 0.00 -0.02 -0.04 0.95 1.63 1vh1B1 LEU 215 H 0.19 0.20 -0.20 -0.55 8.37 8.01 1vh1B1 LEU 215 HA 0.13 0.23 0.50 -0.75 4.35 4.46 1vh1B1 LEU 215 HB2 0.22 -0.01 0.08 -0.04 1.64 1.89 1vh1B1 LEU 215 HB3 0.18 0.00 0.03 -0.04 1.64 1.81 1vh1B1 LEU 215 HG 0.25 0.01 -0.06 -0.04 1.64 1.80 1vh1B1 LEU 215 HD13 0.35 0.02 -0.18 -0.04 0.93 1.08 1vh1B1 LEU 215 HD23 0.21 0.04 -0.07 -0.04 0.89 1.03 1vh1B1 TRP 216 H 0.19 0.63 -0.12 -0.55 7.97 8.12 1vh1B1 TRP 216 HA -0.18 -0.02 0.49 -0.75 4.62 4.16 1vh1B1 TRP 216 HB2 -0.20 -0.12 0.10 -0.04 3.23 2.97 1vh1B1 TRP 216 HB3 -0.38 0.18 0.19 -0.04 3.23 3.18 1vh1B1 TRP 216 HD1 -1.93 0.11 -0.12 -0.04 7.22 5.24 1vh1B1 TRP 216 HE1 -0.52 0.03 -0.01 -0.04 10.20 9.66 1vh1B1 TRP 216 HE3 -0.14 0.02 0.07 -0.04 7.59 7.51 1vh1B1 TRP 216 HZ2 -0.15 0.02 0.04 -0.04 7.44 7.30 1vh1B1 TRP 216 HZ3 -0.10 -0.01 0.04 -0.04 7.13 7.03 1vh1B1 TRP 216 HH2 -0.10 -0.01 0.04 -0.04 7.19 7.09 1vh1B1 TYR 217 H -0.20 0.46 -0.25 -0.55 8.29 7.75 1vh1B1 TYR 217 HA -0.54 0.11 0.78 -0.75 4.56 4.16 1vh1B1 TYR 217 HB2 -1.50 0.07 0.07 -0.04 3.06 1.66 1vh1B1 TYR 217 HB3 -0.80 -0.05 0.19 -0.04 2.98 2.28 1vh1B1 TYR 217 HD2 -0.78 0.08 0.01 -0.04 7.15 6.42 1vh1B1 TYR 217 HE2 -0.10 -0.01 -0.02 -0.04 6.85 6.67 1vh1B1 GLY 218 H -0.14 0.38 -0.54 -0.55 8.43 7.59 1vh1B1 GLY 218 HA2 -0.04 0.04 0.27 -0.51 4.01 3.76 1vh1B1 GLY 218 HA3 -0.04 -0.02 0.25 -0.51 4.01 3.68 1vh1B1 GLU 219 H 0.11 0.57 -0.04 -0.55 8.60 8.70 1vh1B1 GLU 219 HA 0.18 0.11 0.87 -0.75 4.29 4.70 1vh1B1 GLU 219 HB2 0.46 0.07 0.06 -0.04 2.09 2.65 1vh1B1 GLU 219 HB3 0.42 -0.05 0.05 -0.04 1.99 2.38 1vh1B1 GLU 219 HG2 0.43 0.13 -0.14 -0.04 2.34 2.71 1vh1B1 GLU 219 HG3 0.89 -0.03 -0.01 -0.04 2.34 3.14 1vh1B1 LYS 220 H 0.15 0.08 0.18 -0.55 8.42 8.28 1vh1B1 LYS 220 HA 0.17 0.24 0.76 -0.75 4.32 4.74 1vh1B1 LYS 220 HB2 0.09 -0.05 0.06 -0.04 1.87 1.93 1vh1B1 LYS 220 HB3 0.21 -0.05 -0.03 -0.04 1.79 1.88 1vh1B1 LYS 220 HG2 0.04 0.11 -0.15 -0.04 1.46 1.42 1vh1B1 LYS 220 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 1vh1B1 LYS 220 HD2 -0.34 -0.01 -0.02 -0.04 1.69 1.27 1vh1B1 LYS 220 HD3 -0.23 -0.05 -0.03 -0.04 1.68 1.33 1vh1B1 LYS 220 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 1vh1B1 LYS 220 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.91 1vh1B1 ILE 221 H 0.28 0.22 0.14 -0.55 8.25 8.34 1vh1B1 ILE 221 HA 0.16 0.20 0.96 -0.75 4.18 4.75 1vh1B1 ILE 221 HB 0.30 -0.07 0.06 -0.04 1.89 2.14 1vh1B1 ILE 221 HG12 0.20 0.08 -0.22 -0.04 1.49 1.51 1vh1B1 ILE 221 HG13 0.24 -0.03 -0.53 -0.04 1.21 0.84 1vh1B1 ILE 221 HG23 0.19 0.04 -0.19 -0.04 0.93 0.94 1vh1B1 ILE 221 HD13 0.20 -0.00 -0.12 -0.04 0.88 0.91 1vh1B1 HIS 222 H 0.16 0.21 0.16 -0.55 8.41 8.40 1vh1B1 HIS 222 HA -0.39 0.09 0.73 -0.75 4.63 4.30 1vh1B1 HIS 222 HB2 -0.46 -0.06 0.02 -0.04 3.26 2.73 1vh1B1 HIS 222 HB3 -0.12 0.04 0.09 -0.04 3.20 3.17 1vh1B1 HIS 222 HD2 -1.08 -0.05 -0.12 -0.04 6.97 5.67 1vh1B1 HIS 222 HE1 -0.11 -0.06 -0.16 -0.04 7.75 7.37 1vh1B1 VAL 223 H -0.81 0.51 0.15 -0.55 8.24 7.54 1vh1B1 VAL 223 HA -0.17 0.19 0.78 -0.75 4.13 4.18 1vh1B1 VAL 223 HB -0.24 0.08 0.01 -0.04 2.12 1.93 1vh1B1 VAL 223 HG13 -0.08 -0.01 -0.42 -0.04 0.97 0.42 1vh1B1 VAL 223 HG23 -0.06 -0.01 -0.27 -0.04 0.95 0.56 1vh1B1 ALA 224 H -0.13 0.59 0.22 -0.55 8.40 8.54 1vh1B1 ALA 224 HA -0.10 0.11 0.74 -0.75 4.34 4.33 1vh1B1 ALA 224 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1vh1B1 VAL 225 H -0.05 0.18 0.10 -0.55 8.24 7.92 1vh1B1 VAL 225 HA -0.05 0.24 0.94 -0.75 4.13 4.51 1vh1B1 VAL 225 HB -0.04 -0.06 0.18 -0.04 2.12 2.16 1vh1B1 VAL 225 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.76 1vh1B1 VAL 225 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.73 1vh1B1 ALA 226 H -0.03 0.45 0.14 -0.55 8.40 8.42 1vh1B1 ALA 226 HA -0.02 0.12 0.38 -0.75 4.34 4.07 1vh1B1 ALA 226 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1vh1B1 GLU 238 HA -0.01 -0.06 0.23 -0.75 4.29 3.69 1vh1B1 ASP 239 H -0.01 0.08 0.05 -0.55 8.40 7.97 1vh1B1 ASP 239 HA -0.01 0.22 0.86 -0.75 4.63 4.94 1vh1B1 ASP 239 HB2 -0.01 -0.15 0.17 -0.04 2.71 2.67 1vh1B1 ASP 239 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 1vh1B1 LEU 240 H -0.01 0.07 0.14 -0.55 8.37 8.02 1vh1B1 GLU 241 H -0.01 0.12 0.22 -0.55 8.60 8.38 1vh1B1 GLU 241 HA -0.01 0.26 1.16 -0.75 4.29 4.95 1vh1B1 GLU 241 HB2 -0.02 -0.37 -0.00 -0.04 2.09 1.66 1vh1B1 GLU 241 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1vh1B1 GLU 241 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 1vh1B1 GLU 241 HG3 -0.01 0.57 -0.00 -0.04 2.34 2.85 1vh1B1 ARG 242 H -0.01 0.22 0.20 -0.55 8.46 8.31 1vh1B1 ARG 242 HA -0.01 0.19 0.76 -0.75 4.34 4.52 1vh1B1 ARG 242 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1vh1B1 ARG 242 HB3 -0.01 0.04 0.06 -0.04 1.80 1.84 1vh1B1 ARG 242 HG2 -0.01 -0.05 -0.14 -0.04 1.67 1.43 1vh1B1 ARG 242 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 1vh1B1 ARG 242 HD2 -0.02 -0.14 0.04 -0.04 3.22 3.07 1vh1B1 ARG 242 HD3 -0.02 0.04 -0.17 -0.04 3.22 3.04 1vh1B1 VAL 243 H -0.02 0.08 -0.06 -0.55 8.24 7.69 1vh1B1 VAL 243 HA -0.03 0.06 0.34 -0.75 4.13 3.74 1vh1B1 VAL 243 HB -0.03 -0.02 0.06 -0.04 2.12 2.08 1vh1B1 VAL 243 HG13 -0.07 0.04 -0.19 -0.04 0.97 0.70 1vh1B1 VAL 243 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1vh1B1 ARG 244 H -0.03 0.07 -0.34 -0.55 8.46 7.61 1vh1B1 ARG 244 HA -0.03 0.09 0.24 -0.75 4.34 3.89 1vh1B1 ARG 244 HB2 -0.01 -0.07 -0.05 -0.04 1.90 1.73 1vh1B1 ARG 244 HB3 -0.01 0.09 0.02 -0.04 1.80 1.86 1vh1B1 ARG 244 HG2 -0.02 -0.15 -0.03 -0.04 1.67 1.43 1vh1B1 ARG 244 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 1vh1B1 ARG 244 HD2 -0.00 0.05 0.10 -0.04 3.22 3.33 1vh1B1 ARG 244 HD3 -0.01 -0.05 0.12 -0.04 3.22 3.24 1vh1B1 ALA 245 H -0.02 0.08 -0.40 -0.55 8.40 7.52 1vh1B1 ALA 245 HA -0.01 0.04 0.56 -0.75 4.34 4.17 1vh1B1 ALA 245 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1vh1B1 GLU 246 H -0.02 0.32 -0.03 -0.55 8.60 8.33 1vh1B1 GLU 246 HA -0.02 -0.04 -0.01 -0.75 4.29 3.46 1vh1B1 GLU 246 HB2 -0.03 0.02 0.10 -0.04 2.09 2.14 1vh1B1 GLU 246 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 1vh1B1 GLU 246 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.25 1vh1B1 GLU 246 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23