============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 7 0.900 80.274 66.471 168.224 -99.200 -91.000 PHE 9 1.000 84.242 64.295 174.002 -99.200 -91.000 HIS 12 0.900 83.130 66.247 186.677 -99.200 -91.000 PHE 14 1.000 84.572 60.353 187.928 -99.200 -91.000 TYR 29 0.840 94.434 69.887 199.063 -99.200 -91.000 HIS 30 0.900 88.503 70.129 193.613 -99.200 -91.000 PHE 33 1.000 89.636 70.579 185.065 -99.200 -91.000 HIS 36 0.900 86.751 77.146 187.093 -99.200 -91.000 HIS 44 0.900 78.675 71.629 181.368 -99.200 -91.000 PHE 63 1.000 74.068 83.470 181.582 -99.200 -91.000 PHE 77 1.000 64.352 76.366 173.249 -99.200 -91.000 TYR 85 0.840 67.933 77.923 163.184 -99.200 -91.000 HIS 103 0.900 68.635 57.702 188.914 -99.200 -91.000 PHE 133 1.000 88.586 60.373 179.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vhaA1 SER 0 HA 0.06 -0.07 0.16 -0.75 4.49 3.88 1vhaA1 SER 0 HB2 0.16 0.05 -0.14 -0.04 3.95 3.98 1vhaA1 SER 0 HB3 0.08 -0.18 0.15 -0.04 3.93 3.94 1vhaA1 LEU 1 H 0.07 0.04 0.16 -0.55 8.37 8.09 1vhaA1 LEU 1 HA 0.06 0.20 0.87 -0.75 4.35 4.73 1vhaA1 LEU 1 HB2 0.04 -0.02 0.07 -0.04 1.64 1.69 1vhaA1 LEU 1 HB3 0.03 -0.00 0.15 -0.04 1.64 1.78 1vhaA1 LEU 1 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 1vhaA1 LEU 1 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 1vhaA1 LEU 1 HD23 0.01 0.04 -0.17 -0.04 0.89 0.72 1vhaA1 ILE 2 H 0.08 0.09 0.11 -0.55 8.25 7.98 1vhaA1 ILE 2 HA 0.08 0.39 0.82 -0.75 4.18 4.72 1vhaA1 ILE 2 HB 0.04 0.04 -0.07 -0.04 1.89 1.87 1vhaA1 ILE 2 HG12 0.01 -0.03 -0.25 -0.04 1.49 1.19 1vhaA1 ILE 2 HG13 0.03 0.16 0.11 -0.04 1.21 1.47 1vhaA1 ILE 2 HG23 0.03 -0.04 0.03 -0.04 0.93 0.90 1vhaA1 ILE 2 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1vhaA1 ARG 3 H -0.04 0.56 0.27 -0.55 8.46 8.70 1vhaA1 ARG 3 HA -0.04 0.14 0.99 -0.75 4.34 4.68 1vhaA1 ARG 3 HB2 -0.34 -0.14 -0.07 -0.04 1.90 1.30 1vhaA1 ARG 3 HB3 -0.16 0.31 0.11 -0.04 1.80 2.01 1vhaA1 ARG 3 HG2 -0.02 -0.22 -0.76 -0.04 1.67 0.64 1vhaA1 ARG 3 HG3 -0.57 0.05 -0.22 -0.04 1.67 0.90 1vhaA1 ARG 3 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.20 1vhaA1 ARG 3 HD3 0.09 0.02 -0.07 -0.04 3.22 3.21 1vhaA1 ILE 4 H -0.03 0.21 0.27 -0.55 8.25 8.15 1vhaA1 ILE 4 HA -0.02 0.36 1.23 -0.75 4.18 5.00 1vhaA1 ILE 4 HB -0.00 -0.04 0.04 -0.04 1.89 1.85 1vhaA1 ILE 4 HG12 0.02 0.05 0.01 -0.04 1.49 1.53 1vhaA1 ILE 4 HG13 0.01 0.03 0.11 -0.04 1.21 1.32 1vhaA1 ILE 4 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 1vhaA1 ILE 4 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1vhaA1 GLY 5 H 0.01 0.53 0.46 -0.55 8.43 8.88 1vhaA1 GLY 5 HA2 0.03 0.17 0.84 -0.51 4.01 4.54 1vhaA1 GLY 5 HA3 0.00 0.32 0.42 -0.51 4.01 4.25 1vhaA1 HIS 6 H 0.11 0.27 0.24 -0.55 8.41 8.48 1vhaA1 HIS 6 HA 0.02 0.30 1.13 -0.75 4.63 5.33 1vhaA1 HIS 6 HB2 0.01 0.02 -0.00 -0.04 3.26 3.25 1vhaA1 HIS 6 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 1vhaA1 HIS 6 HD2 0.03 -0.01 0.02 -0.04 6.97 6.96 1vhaA1 HIS 6 HE1 0.06 -0.06 -0.18 -0.04 7.75 7.52 1vhaA1 GLY 7 H -0.54 0.71 0.42 -0.55 8.43 8.48 1vhaA1 GLY 7 HA2 -0.09 0.15 0.87 -0.51 4.01 4.43 1vhaA1 GLY 7 HA3 -0.11 0.23 0.36 -0.51 4.01 3.97 1vhaA1 PHE 8 H 0.08 0.29 0.23 -0.55 8.34 8.39 1vhaA1 PHE 8 HA -0.05 0.35 1.05 -0.75 4.62 5.22 1vhaA1 PHE 8 HB2 0.12 0.03 -0.05 -0.04 3.15 3.21 1vhaA1 PHE 8 HB3 0.09 -0.02 0.07 -0.04 3.06 3.16 1vhaA1 PHE 8 HD2 0.05 0.02 -0.05 -0.04 7.28 7.25 1vhaA1 PHE 8 HE2 0.06 -0.03 -0.08 -0.04 7.38 7.28 1vhaA1 PHE 8 HZ 0.15 -0.05 -0.06 -0.04 7.32 7.32 1vhaA1 ASP 9 H -0.67 0.57 0.40 -0.55 8.40 8.16 1vhaA1 ASP 9 HA -0.28 0.15 0.75 -0.75 4.63 4.49 1vhaA1 ASP 9 HB2 -0.05 0.00 -0.33 -0.04 2.71 2.28 1vhaA1 ASP 9 HB3 -0.08 0.01 -0.02 -0.04 2.70 2.57 1vhaA1 VAL 10 H -0.18 0.26 0.21 -0.55 8.24 7.97 1vhaA1 VAL 10 HA -0.14 0.29 1.15 -0.75 4.13 4.68 1vhaA1 VAL 10 HB -0.19 -0.02 0.04 -0.04 2.12 1.90 1vhaA1 VAL 10 HG13 -0.28 0.01 -0.20 -0.04 0.97 0.46 1vhaA1 VAL 10 HG23 -0.09 -0.02 -0.17 -0.04 0.95 0.63 1vhaA1 HIS 11 H -0.02 0.67 0.32 -0.55 8.41 8.83 1vhaA1 HIS 11 HA -0.10 0.15 0.96 -0.75 4.63 4.89 1vhaA1 HIS 11 HB2 0.03 -0.01 -0.02 -0.04 3.26 3.22 1vhaA1 HIS 11 HB3 0.01 -0.06 0.17 -0.04 3.20 3.28 1vhaA1 HIS 11 HD2 0.30 -0.07 -0.09 -0.04 6.97 7.07 1vhaA1 HIS 11 HE1 0.15 -0.02 -0.03 -0.04 7.75 7.81 1vhaA1 ALA 12 H -0.41 0.13 0.09 -0.55 8.40 7.67 1vhaA1 ALA 12 HA -0.46 0.13 0.78 -0.75 4.34 4.03 1vhaA1 ALA 12 HB3 -0.28 0.00 0.09 -0.04 1.41 1.18 1vhaA1 PHE 13 H -0.33 0.59 0.37 -0.55 8.34 8.41 1vhaA1 PHE 13 HA -0.14 0.02 0.56 -0.75 4.62 4.31 1vhaA1 PHE 13 HB2 -0.03 0.04 0.12 -0.04 3.15 3.25 1vhaA1 PHE 13 HB3 0.00 0.03 0.01 -0.04 3.06 3.07 1vhaA1 PHE 13 HD2 0.01 0.11 -0.12 -0.04 7.28 7.24 1vhaA1 PHE 13 HE2 0.10 -0.00 -0.12 -0.04 7.38 7.31 1vhaA1 PHE 13 HZ 0.06 -0.03 -0.15 -0.04 7.32 7.15 1vhaA1 GLY 14 H 0.21 0.20 0.28 -0.55 8.43 8.57 1vhaA1 GLY 14 HA2 0.01 0.13 0.90 -0.51 4.01 4.54 1vhaA1 GLY 14 HA3 0.14 0.09 0.35 -0.51 4.01 4.09 1vhaA1 GLU 15 H -0.18 0.76 0.38 -0.55 8.60 9.02 1vhaA1 GLU 15 HA 0.07 0.15 0.91 -0.75 4.29 4.66 1vhaA1 GLU 15 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 1vhaA1 GLU 15 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1vhaA1 GLU 15 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 1vhaA1 GLU 15 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 1vhaA1 ASP 16 H 0.08 0.22 0.20 -0.55 8.40 8.34 1vhaA1 ASP 16 HA 0.14 0.24 1.01 -0.75 4.63 5.27 1vhaA1 ASP 16 HB2 0.13 -0.01 -0.06 -0.04 2.71 2.74 1vhaA1 ASP 16 HB3 0.07 -0.01 0.12 -0.04 2.70 2.83 1vhaA1 ARG 17 H 0.13 0.77 0.35 -0.55 8.46 9.17 1vhaA1 ARG 17 HA 0.06 0.19 0.90 -0.75 4.34 4.74 1vhaA1 ARG 17 HB2 0.04 0.04 0.11 -0.04 1.90 2.05 1vhaA1 ARG 17 HB3 0.07 -0.05 -0.14 -0.04 1.80 1.64 1vhaA1 ARG 17 HG2 0.22 0.03 0.00 -0.04 1.67 1.88 1vhaA1 ARG 17 HG3 0.09 -0.01 -0.26 -0.04 1.67 1.45 1vhaA1 ARG 17 HD2 -0.07 -0.04 -0.08 -0.04 3.22 2.99 1vhaA1 ARG 17 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.18 1vhaA1 PRO 18 HA 0.05 0.15 0.72 -0.51 4.44 4.85 1vhaA1 PRO 18 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1vhaA1 PRO 18 HB3 0.03 0.00 0.04 -0.04 2.02 2.04 1vhaA1 PRO 18 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 1vhaA1 PRO 18 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 1vhaA1 PRO 18 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 1vhaA1 PRO 18 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 1vhaA1 LEU 19 H 0.04 0.77 0.43 -0.55 8.37 9.07 1vhaA1 LEU 19 HA -0.00 0.15 0.84 -0.75 4.35 4.58 1vhaA1 LEU 19 HB2 0.03 0.05 -0.02 -0.04 1.64 1.66 1vhaA1 LEU 19 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.52 1vhaA1 LEU 19 HG 0.01 0.04 -0.41 -0.04 1.64 1.25 1vhaA1 LEU 19 HD13 -0.22 -0.01 -0.09 -0.04 0.93 0.57 1vhaA1 LEU 19 HD23 -0.08 0.03 0.01 -0.04 0.89 0.81 1vhaA1 ILE 20 H -0.01 0.21 0.11 -0.55 8.25 8.02 1vhaA1 ILE 20 HA 0.01 0.26 0.75 -0.75 4.18 4.44 1vhaA1 ILE 20 HB -0.01 -0.01 0.11 -0.04 1.89 1.95 1vhaA1 ILE 20 HG12 0.00 0.04 -0.20 -0.04 1.49 1.30 1vhaA1 ILE 20 HG13 0.00 -0.05 -0.23 -0.04 1.21 0.89 1vhaA1 ILE 20 HG23 0.00 -0.03 -0.29 -0.04 0.93 0.57 1vhaA1 ILE 20 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 1vhaA1 ILE 21 H 0.01 0.83 0.10 -0.55 8.25 8.64 1vhaA1 ILE 21 HA -0.00 0.11 0.90 -0.75 4.18 4.43 1vhaA1 ILE 21 HB 0.02 0.08 0.08 -0.04 1.89 2.02 1vhaA1 ILE 21 HG12 0.01 -0.09 -0.54 -0.04 1.49 0.82 1vhaA1 ILE 21 HG13 0.02 0.03 -0.12 -0.04 1.21 1.09 1vhaA1 ILE 21 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.80 1vhaA1 ILE 21 HD13 -0.02 0.08 -0.02 -0.04 0.88 0.88 1vhaA1 GLY 22 H 0.00 0.18 0.11 -0.55 8.43 8.17 1vhaA1 GLY 22 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 1vhaA1 GLY 22 HA3 0.00 0.15 0.52 -0.51 4.01 4.17 1vhaA1 GLY 23 H 0.00 0.05 -0.20 -0.55 8.43 7.74 1vhaA1 GLY 23 HA2 0.00 -0.00 0.22 -0.51 4.01 3.71 1vhaA1 GLY 23 HA3 0.00 0.11 0.38 -0.51 4.01 4.00 1vhaA1 VAL 24 H 0.00 0.23 -0.95 -0.55 8.24 6.97 1vhaA1 VAL 24 HA 0.01 0.16 0.94 -0.75 4.13 4.48 1vhaA1 VAL 24 HB 0.01 0.11 0.04 -0.04 2.12 2.23 1vhaA1 VAL 24 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1vhaA1 VAL 24 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 1vhaA1 GLU 25 H 0.01 0.14 0.14 -0.55 8.60 8.35 1vhaA1 GLU 25 HA 0.01 0.21 0.67 -0.75 4.29 4.43 1vhaA1 GLU 25 HB2 0.01 -0.02 0.17 -0.04 2.09 2.20 1vhaA1 GLU 25 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 1vhaA1 GLU 25 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 1vhaA1 GLU 25 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1vhaA1 VAL 26 H 0.03 0.83 0.49 -0.55 8.24 9.04 1vhaA1 VAL 26 HA 0.03 0.19 0.92 -0.75 4.13 4.50 1vhaA1 VAL 26 HB 0.04 0.06 0.04 -0.04 2.12 2.22 1vhaA1 VAL 26 HG13 0.02 0.03 -0.26 -0.04 0.97 0.72 1vhaA1 VAL 26 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1vhaA1 PRO 27 HA 0.07 0.10 0.64 -0.51 4.44 4.73 1vhaA1 PRO 27 HB2 0.03 0.02 -0.05 -0.04 2.28 2.23 1vhaA1 PRO 27 HB3 0.03 0.01 0.02 -0.04 2.02 2.03 1vhaA1 PRO 27 HG2 0.02 0.02 0.14 -0.04 2.03 2.17 1vhaA1 PRO 27 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1vhaA1 PRO 27 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1vhaA1 PRO 27 HD3 0.02 0.15 0.18 -0.04 3.65 3.97 1vhaA1 TYR 28 H 0.16 0.77 0.35 -0.55 8.29 9.01 1vhaA1 TYR 28 HA 0.03 0.14 0.98 -0.75 4.56 4.96 1vhaA1 TYR 28 HB2 0.01 -0.01 -0.09 -0.04 3.06 2.92 1vhaA1 TYR 28 HB3 0.01 0.06 0.13 -0.04 2.98 3.14 1vhaA1 TYR 28 HD2 -0.00 -0.03 -0.15 -0.04 7.15 6.92 1vhaA1 TYR 28 HE2 -0.02 -0.05 -0.09 -0.04 6.85 6.66 1vhaA1 HIS 29 H -0.29 0.17 0.13 -0.55 8.41 7.88 1vhaA1 HIS 29 HA -0.09 0.24 1.07 -0.75 4.63 5.10 1vhaA1 HIS 29 HB2 -0.11 -0.05 -0.01 -0.04 3.26 3.05 1vhaA1 HIS 29 HB3 -0.21 -0.03 0.11 -0.04 3.20 3.02 1vhaA1 HIS 29 HD2 -0.16 -0.06 -0.29 -0.04 6.97 6.42 1vhaA1 HIS 29 HE1 0.02 -0.12 -0.16 -0.04 7.75 7.45 1vhaA1 THR 30 H -0.31 1.01 0.48 -0.55 8.28 8.90 1vhaA1 THR 30 HA -0.22 0.14 0.93 -0.75 4.39 4.49 1vhaA1 THR 30 HB -0.06 -0.07 0.14 -0.04 4.32 4.29 1vhaA1 THR 30 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.11 1vhaA1 GLY 31 H -0.14 0.09 0.17 -0.55 8.43 8.00 1vhaA1 GLY 31 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.83 1vhaA1 GLY 31 HA3 -0.08 0.23 0.84 -0.51 4.01 4.48 1vhaA1 PHE 32 H 0.15 0.16 0.06 -0.55 8.34 8.15 1vhaA1 PHE 32 HA -0.01 0.01 0.38 -0.75 4.62 4.25 1vhaA1 PHE 32 HB2 -0.06 -0.02 0.08 -0.04 3.15 3.11 1vhaA1 PHE 32 HB3 -0.05 0.04 0.00 -0.04 3.06 3.01 1vhaA1 PHE 32 HD2 -0.02 -0.02 -0.20 -0.04 7.28 6.99 1vhaA1 PHE 32 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.23 1vhaA1 PHE 32 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.28 1vhaA1 ILE 33 H -0.75 0.10 0.12 -0.55 8.25 7.17 1vhaA1 ILE 33 HA -0.17 0.12 0.59 -0.75 4.18 3.97 1vhaA1 ILE 33 HB -0.47 -0.06 0.17 -0.04 1.89 1.49 1vhaA1 ILE 33 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 1vhaA1 ILE 33 HG13 -0.14 0.00 0.04 -0.04 1.21 1.07 1vhaA1 ILE 33 HG23 -0.42 0.01 -0.14 -0.04 0.93 0.35 1vhaA1 ILE 33 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.74 1vhaA1 ALA 34 H -0.15 0.21 0.15 -0.55 8.40 8.06 1vhaA1 ALA 34 HA 0.08 0.04 0.50 -0.75 4.34 4.21 1vhaA1 ALA 34 HB3 0.13 0.00 0.06 -0.04 1.41 1.57 1vhaA1 HIS 35 H 0.10 0.10 0.11 -0.55 8.41 8.17 1vhaA1 HIS 35 HA -0.01 0.21 0.74 -0.75 4.63 4.81 1vhaA1 HIS 35 HB2 0.03 -0.03 0.07 -0.04 3.26 3.29 1vhaA1 HIS 35 HB3 0.01 -0.01 0.17 -0.04 3.20 3.33 1vhaA1 HIS 35 HD2 -0.00 -0.03 -0.03 -0.04 6.97 6.86 1vhaA1 HIS 35 HE1 -0.07 -0.02 -0.06 -0.04 7.75 7.56 1vhaA1 SER 36 H 0.08 0.24 -0.06 -0.55 8.46 8.16 1vhaA1 SER 36 HA 0.10 0.32 0.42 -0.75 4.49 4.57 1vhaA1 SER 36 HB2 0.31 -0.11 0.14 -0.04 3.95 4.25 1vhaA1 SER 36 HB3 0.15 0.20 -0.14 -0.04 3.93 4.10 1vhaA1 ASP 37 H 0.06 0.18 0.12 -0.55 8.40 8.20 1vhaA1 ASP 37 HA -0.02 0.23 0.67 -0.75 4.63 4.76 1vhaA1 ASP 37 HB2 -0.06 0.01 0.20 -0.04 2.71 2.82 1vhaA1 ASP 37 HB3 -0.02 0.38 0.24 -0.04 2.70 3.25 1vhaA1 GLY 38 H 0.07 0.01 -0.40 -0.55 8.43 7.56 1vhaA1 GLY 38 HA2 -0.04 0.03 0.16 -0.51 4.01 3.65 1vhaA1 GLY 38 HA3 -0.67 0.19 0.34 -0.51 4.01 3.37 1vhaA1 ASP 39 H -0.22 0.00 -0.40 -0.55 8.40 7.24 1vhaA1 ASP 39 HA -0.15 0.14 0.37 -0.75 4.63 4.24 1vhaA1 ASP 39 HB2 -0.18 0.10 0.02 -0.04 2.71 2.61 1vhaA1 ASP 39 HB3 -0.38 -0.05 0.12 -0.04 2.70 2.34 1vhaA1 VAL 40 H -0.06 0.42 0.26 -0.55 8.24 8.31 1vhaA1 VAL 40 HA 0.03 0.03 0.20 -0.75 4.13 3.64 1vhaA1 VAL 40 HB 0.02 0.15 0.03 -0.04 2.12 2.28 1vhaA1 VAL 40 HG13 -0.02 -0.02 -0.34 -0.04 0.97 0.56 1vhaA1 VAL 40 HG23 -0.02 0.03 -0.38 -0.04 0.95 0.53 1vhaA1 ALA 41 H -0.05 0.13 -0.17 -0.55 8.40 7.76 1vhaA1 ALA 41 HA -0.03 0.12 0.30 -0.75 4.34 3.98 1vhaA1 ALA 41 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 1vhaA1 LEU 42 H -0.11 0.05 -0.36 -0.55 8.37 7.40 1vhaA1 LEU 42 HA -0.04 0.15 0.41 -0.75 4.35 4.12 1vhaA1 LEU 42 HB2 -0.18 -0.02 -0.03 -0.04 1.64 1.37 1vhaA1 LEU 42 HB3 -0.06 0.10 -0.09 -0.04 1.64 1.56 1vhaA1 LEU 42 HG -0.08 -0.06 -0.10 -0.04 1.64 1.35 1vhaA1 LEU 42 HD13 -0.06 0.00 -0.22 -0.04 0.93 0.62 1vhaA1 LEU 42 HD23 -0.04 0.03 -0.18 -0.04 0.89 0.66 1vhaA1 HIS 43 H -0.15 0.52 -0.19 -0.55 8.41 8.04 1vhaA1 HIS 43 HA -0.00 0.05 0.35 -0.75 4.63 4.27 1vhaA1 HIS 43 HB2 -0.04 0.02 0.01 -0.04 3.26 3.22 1vhaA1 HIS 43 HB3 -0.02 -0.00 -0.10 -0.04 3.20 3.04 1vhaA1 HIS 43 HD2 -0.01 -0.01 -0.39 -0.04 6.97 6.51 1vhaA1 HIS 43 HE1 0.03 0.08 -0.03 -0.04 7.75 7.78 1vhaA1 ALA 44 H 0.03 0.56 -0.27 -0.55 8.40 8.17 1vhaA1 ALA 44 HA -0.01 -0.02 0.14 -0.75 4.34 3.70 1vhaA1 ALA 44 HB3 -0.05 0.05 -0.28 -0.04 1.41 1.09 1vhaA1 LEU 45 H -0.01 0.45 -0.37 -0.55 8.37 7.90 1vhaA1 LEU 45 HA -0.01 0.02 0.25 -0.75 4.35 3.85 1vhaA1 LEU 45 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1vhaA1 LEU 45 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 1vhaA1 LEU 45 HG 0.00 0.02 -0.36 -0.04 1.64 1.26 1vhaA1 LEU 45 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1vhaA1 LEU 45 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 1vhaA1 THR 46 H 0.03 0.53 -0.38 -0.55 8.28 7.91 1vhaA1 THR 46 HA 0.04 0.06 0.38 -0.75 4.39 4.11 1vhaA1 THR 46 HB 0.08 0.08 0.13 -0.04 4.32 4.57 1vhaA1 THR 46 HG23 0.05 -0.02 -0.17 -0.04 1.22 1.03 1vhaA1 ASP 47 H 0.02 0.53 -0.17 -0.55 8.40 8.24 1vhaA1 ASP 47 HA 0.02 -0.05 0.47 -0.75 4.63 4.31 1vhaA1 ASP 47 HB2 0.01 0.06 0.20 -0.04 2.71 2.93 1vhaA1 ASP 47 HB3 0.02 0.10 0.12 -0.04 2.70 2.90 1vhaA1 ALA 48 H -0.01 0.44 -0.42 -0.55 8.40 7.87 1vhaA1 ALA 48 HA 0.00 0.06 0.01 -0.75 4.34 3.65 1vhaA1 ALA 48 HB3 -0.02 0.04 -0.29 -0.04 1.41 1.10 1vhaA1 ILE 49 H 0.01 0.47 -0.26 -0.55 8.25 7.93 1vhaA1 ILE 49 HA -0.00 0.04 0.33 -0.75 4.18 3.79 1vhaA1 ILE 49 HB 0.04 0.07 0.03 -0.04 1.89 1.98 1vhaA1 ILE 49 HG12 0.05 -0.00 -0.13 -0.04 1.49 1.37 1vhaA1 ILE 49 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 1vhaA1 ILE 49 HG23 0.07 0.01 -0.32 -0.04 0.93 0.65 1vhaA1 ILE 49 HD13 0.06 0.01 -0.13 -0.04 0.88 0.78 1vhaA1 LEU 50 H 0.01 0.45 -0.25 -0.55 8.37 8.03 1vhaA1 LEU 50 HA -0.01 0.10 0.25 -0.75 4.35 3.94 1vhaA1 LEU 50 HB2 0.01 0.04 -0.12 -0.04 1.64 1.53 1vhaA1 LEU 50 HB3 -0.00 -0.06 -0.44 -0.04 1.64 1.10 1vhaA1 LEU 50 HG 0.01 0.11 -0.06 -0.04 1.64 1.67 1vhaA1 LEU 50 HD13 -0.00 -0.03 -0.42 -0.04 0.93 0.44 1vhaA1 LEU 50 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 1vhaA1 GLY 51 H 0.00 0.43 -0.43 -0.55 8.43 7.89 1vhaA1 GLY 51 HA2 0.00 -0.00 0.48 -0.51 4.01 3.98 1vhaA1 GLY 51 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 1vhaA1 ALA 52 H -0.03 0.42 -0.23 -0.55 8.40 8.01 1vhaA1 ALA 52 HA -0.05 0.30 0.36 -0.75 4.34 4.19 1vhaA1 ALA 52 HB3 -0.09 -0.02 -0.33 -0.04 1.41 0.93 1vhaA1 ALA 53 H -0.08 0.26 -0.50 -0.55 8.40 7.54 1vhaA1 ALA 53 HA -0.18 0.16 0.59 -0.75 4.34 4.15 1vhaA1 ALA 53 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.30 1vhaA1 ALA 54 H -0.03 0.26 -0.59 -0.55 8.40 7.49 1vhaA1 ALA 54 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 1vhaA1 ALA 54 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1vhaA1 LEU 55 H -0.01 0.80 -0.06 -0.55 8.37 8.56 1vhaA1 LEU 55 HA -0.00 0.20 0.73 -0.75 4.35 4.53 1vhaA1 LEU 55 HB2 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1vhaA1 LEU 55 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1vhaA1 LEU 55 HG 0.01 0.13 -0.29 -0.04 1.64 1.45 1vhaA1 LEU 55 HD13 -0.01 0.00 -0.18 -0.04 0.93 0.71 1vhaA1 LEU 55 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 1vhaA1 GLY 56 H 0.00 0.12 -0.31 -0.55 8.43 7.69 1vhaA1 GLY 56 HA2 0.01 0.00 0.22 -0.51 4.01 3.73 1vhaA1 GLY 56 HA3 -0.00 0.13 0.66 -0.51 4.01 4.29 1vhaA1 ASP 57 H -0.00 0.35 0.11 -0.55 8.40 8.31 1vhaA1 ASP 57 HA 0.01 0.17 0.46 -0.75 4.63 4.51 1vhaA1 ASP 57 HB2 0.01 -0.15 0.14 -0.04 2.71 2.67 1vhaA1 ASP 57 HB3 0.02 0.20 -0.03 -0.04 2.70 2.85 1vhaA1 ILE 58 H 0.01 0.17 0.07 -0.55 8.25 7.95 1vhaA1 ILE 58 HA 0.00 0.12 0.25 -0.75 4.18 3.80 1vhaA1 ILE 58 HB 0.02 0.04 0.06 -0.04 1.89 1.96 1vhaA1 ILE 58 HG12 0.03 0.00 -0.00 -0.04 1.49 1.48 1vhaA1 ILE 58 HG13 0.05 0.05 0.03 -0.04 1.21 1.30 1vhaA1 ILE 58 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 1vhaA1 ILE 58 HD13 0.13 -0.00 -0.02 -0.04 0.88 0.94 1vhaA1 GLY 59 H -0.01 0.02 -0.60 -0.55 8.43 7.30 1vhaA1 GLY 59 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 1vhaA1 GLY 59 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 1vhaA1 LYS 60 H -0.02 0.25 -0.57 -0.55 8.42 7.53 1vhaA1 LYS 60 HA -0.01 0.11 0.65 -0.75 4.32 4.31 1vhaA1 LYS 60 HB2 -0.03 0.13 -0.01 -0.04 1.87 1.92 1vhaA1 LYS 60 HB3 -0.02 -0.00 0.14 -0.04 1.79 1.87 1vhaA1 LYS 60 HG2 -0.01 0.09 -0.15 -0.04 1.46 1.35 1vhaA1 LYS 60 HG3 -0.01 -0.18 -0.55 -0.04 1.46 0.67 1vhaA1 LYS 60 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.52 1vhaA1 LYS 60 HD3 -0.01 0.11 0.07 -0.04 1.68 1.81 1vhaA1 LYS 60 HE2 -0.01 0.04 0.02 -0.04 2.99 2.99 1vhaA1 LYS 60 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1vhaA1 LEU 61 H -0.04 0.24 0.10 -0.55 8.37 8.12 1vhaA1 LEU 61 HA -0.24 0.19 0.54 -0.75 4.35 4.08 1vhaA1 LEU 61 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.60 1vhaA1 LEU 61 HB3 -0.43 0.01 0.02 -0.04 1.64 1.20 1vhaA1 LEU 61 HG -0.04 -0.02 0.04 -0.04 1.64 1.57 1vhaA1 LEU 61 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1vhaA1 LEU 61 HD23 -0.10 0.02 -0.18 -0.04 0.89 0.59 1vhaA1 PHE 62 H 0.04 0.04 -0.30 -0.55 8.34 7.57 1vhaA1 PHE 62 HA 0.01 0.22 0.58 -0.75 4.62 4.67 1vhaA1 PHE 62 HB2 0.01 -0.11 -0.01 -0.04 3.15 3.00 1vhaA1 PHE 62 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 1vhaA1 PHE 62 HD2 0.01 -0.05 -0.13 -0.04 7.28 7.08 1vhaA1 PHE 62 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 1vhaA1 PHE 62 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.21 1vhaA1 PRO 63 HA 0.04 0.13 0.30 -0.51 4.44 4.40 1vhaA1 PRO 63 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 1vhaA1 PRO 63 HB3 0.02 0.06 0.02 -0.04 2.02 2.07 1vhaA1 PRO 63 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 1vhaA1 PRO 63 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1vhaA1 PRO 63 HD2 0.07 0.15 0.01 -0.04 3.68 3.87 1vhaA1 PRO 63 HD3 0.00 0.23 -0.18 -0.04 3.65 3.65 1vhaA1 LYS 70 HA -0.22 0.08 0.32 -0.75 4.32 3.75 1vhaA1 LYS 70 HB2 -0.08 0.08 0.07 -0.04 1.87 1.91 1vhaA1 LYS 70 HB3 -0.04 -0.15 0.07 -0.04 1.79 1.63 1vhaA1 LYS 70 HG2 -0.03 -0.62 0.22 -0.04 1.46 0.99 1vhaA1 LYS 70 HG3 -0.07 0.14 -0.01 -0.04 1.46 1.47 1vhaA1 LYS 70 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.67 1vhaA1 LYS 70 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1vhaA1 LYS 70 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1vhaA1 LYS 70 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.98 1vhaA1 ASN 71 H -0.01 0.17 0.13 -0.55 8.53 8.28 1vhaA1 ASN 71 HA 0.09 0.15 0.58 -0.75 4.76 4.82 1vhaA1 ASN 71 HB2 0.05 0.02 0.12 -0.04 2.88 3.03 1vhaA1 ASN 71 HB3 0.08 0.06 0.16 -0.04 2.79 3.05 1vhaA1 ASN 71 HD21 0.08 0.05 0.04 -0.04 7.03 7.15 1vhaA1 ASN 71 HD22 0.04 0.02 0.06 -0.04 7.74 7.82 1vhaA1 ALA 72 H 0.01 0.12 -0.25 -0.55 8.40 7.73 1vhaA1 ALA 72 HA 0.03 0.00 0.26 -0.75 4.34 3.88 1vhaA1 ALA 72 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 1vhaA1 ASP 73 H 0.02 0.36 -0.48 -0.55 8.40 7.75 1vhaA1 ASP 73 HA -0.00 0.12 0.92 -0.75 4.63 4.91 1vhaA1 ASP 73 HB2 -0.00 0.08 -0.05 -0.04 2.71 2.69 1vhaA1 ASP 73 HB3 0.01 0.17 0.12 -0.04 2.70 2.95 1vhaA1 SER 74 H -0.03 0.19 0.13 -0.55 8.46 8.21 1vhaA1 SER 74 HA 0.06 0.21 0.57 -0.75 4.49 4.57 1vhaA1 SER 74 HB2 -0.13 0.01 0.07 -0.04 3.95 3.86 1vhaA1 SER 74 HB3 -0.16 0.01 0.01 -0.04 3.93 3.76 1vhaA1 ARG 75 H -0.00 0.12 -0.13 -0.55 8.46 7.90 1vhaA1 ARG 75 HA 0.00 0.14 0.56 -0.75 4.34 4.29 1vhaA1 ARG 75 HB2 0.00 0.02 0.02 -0.04 1.90 1.89 1vhaA1 ARG 75 HB3 -0.00 0.11 0.02 -0.04 1.80 1.88 1vhaA1 ARG 75 HG2 -0.02 0.03 -0.06 -0.04 1.67 1.57 1vhaA1 ARG 75 HG3 -0.02 -0.11 -0.01 -0.04 1.67 1.48 1vhaA1 ARG 75 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1vhaA1 ARG 75 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1vhaA1 GLY 76 H 0.04 0.07 -0.32 -0.55 8.43 7.67 1vhaA1 GLY 76 HA2 0.08 0.10 0.42 -0.51 4.01 4.10 1vhaA1 GLY 76 HA3 0.08 0.18 0.26 -0.51 4.01 4.02 1vhaA1 LEU 77 H 0.11 0.15 -0.22 -0.55 8.37 7.86 1vhaA1 LEU 77 HA 0.20 0.12 0.37 -0.75 4.35 4.28 1vhaA1 LEU 77 HB2 0.12 0.01 0.07 -0.04 1.64 1.80 1vhaA1 LEU 77 HB3 0.12 -0.00 0.00 -0.04 1.64 1.72 1vhaA1 LEU 77 HG 0.14 0.22 0.12 -0.04 1.64 2.08 1vhaA1 LEU 77 HD13 0.19 -0.02 0.01 -0.04 0.93 1.06 1vhaA1 LEU 77 HD23 0.29 -0.00 -0.08 -0.04 0.89 1.05 1vhaA1 LEU 78 H 0.06 0.33 -0.32 -0.55 8.37 7.90 1vhaA1 LEU 78 HA 0.06 0.01 0.34 -0.75 4.35 4.00 1vhaA1 LEU 78 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1vhaA1 LEU 78 HB3 0.02 0.06 0.14 -0.04 1.64 1.82 1vhaA1 LEU 78 HG 0.00 0.10 -0.28 -0.04 1.64 1.43 1vhaA1 LEU 78 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.81 1vhaA1 LEU 78 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1vhaA1 ARG 79 H 0.07 0.55 -0.16 -0.55 8.46 8.37 1vhaA1 ARG 79 HA 0.12 0.18 0.43 -0.75 4.34 4.31 1vhaA1 ARG 79 HB2 0.09 0.05 0.15 -0.04 1.90 2.15 1vhaA1 ARG 79 HB3 0.10 -0.01 0.03 -0.04 1.80 1.88 1vhaA1 ARG 79 HG2 0.03 0.04 0.12 -0.04 1.67 1.81 1vhaA1 ARG 79 HG3 0.04 0.30 0.15 -0.04 1.67 2.12 1vhaA1 ARG 79 HD2 0.06 -0.02 0.00 -0.04 3.22 3.22 1vhaA1 ARG 79 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 1vhaA1 GLU 80 H 0.10 0.53 -0.16 -0.55 8.60 8.52 1vhaA1 GLU 80 HA 0.03 -0.01 0.40 -0.75 4.29 3.97 1vhaA1 GLU 80 HB2 0.11 0.01 0.12 -0.04 2.09 2.28 1vhaA1 GLU 80 HB3 -0.04 0.08 0.14 -0.04 1.99 2.13 1vhaA1 GLU 80 HG2 -1.05 0.09 0.02 -0.04 2.34 1.35 1vhaA1 GLU 80 HG3 -0.31 -0.02 -0.13 -0.04 2.34 1.83 1vhaA1 ALA 81 H 0.05 0.45 -0.35 -0.55 8.40 7.99 1vhaA1 ALA 81 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1vhaA1 ALA 81 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1vhaA1 PHE 82 H 0.20 0.56 -0.05 -0.55 8.34 8.49 1vhaA1 PHE 82 HA 0.01 -0.03 0.37 -0.75 4.62 4.22 1vhaA1 PHE 82 HB2 0.01 -0.05 0.09 -0.04 3.15 3.15 1vhaA1 PHE 82 HB3 0.01 0.14 0.20 -0.04 3.06 3.37 1vhaA1 PHE 82 HD2 0.02 -0.04 -0.07 -0.04 7.28 7.15 1vhaA1 PHE 82 HE2 0.02 -0.11 -0.05 -0.04 7.38 7.19 1vhaA1 PHE 82 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 1vhaA1 ARG 83 H 0.09 0.67 -0.14 -0.55 8.46 8.53 1vhaA1 ARG 83 HA -0.10 0.01 0.39 -0.75 4.34 3.88 1vhaA1 ARG 83 HB2 0.05 0.04 0.09 -0.04 1.90 2.03 1vhaA1 ARG 83 HB3 -0.01 0.12 0.16 -0.04 1.80 2.03 1vhaA1 ARG 83 HG2 -0.03 -0.01 -0.13 -0.04 1.67 1.46 1vhaA1 ARG 83 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 1vhaA1 ARG 83 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1vhaA1 ARG 83 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1vhaA1 GLN 84 H -0.05 0.50 -0.16 -0.55 8.47 8.21 1vhaA1 GLN 84 HA -0.06 -0.02 0.40 -0.75 4.36 3.94 1vhaA1 GLN 84 HB2 -0.05 0.13 0.15 -0.04 2.15 2.35 1vhaA1 GLN 84 HB3 -0.04 -0.03 -0.02 -0.04 2.02 1.89 1vhaA1 GLN 84 HG2 -0.05 -0.06 0.04 -0.04 2.40 2.29 1vhaA1 GLN 84 HG3 -0.07 0.06 0.10 -0.04 2.39 2.44 1vhaA1 GLN 84 HE21 -0.17 0.03 0.03 -0.04 6.97 6.81 1vhaA1 GLN 84 HE22 -0.17 -0.01 0.03 -0.04 7.69 7.51 1vhaA1 VAL 85 H -0.08 0.49 -0.23 -0.55 8.24 7.86 1vhaA1 VAL 85 HA 0.03 0.04 0.38 -0.75 4.13 3.82 1vhaA1 VAL 85 HB -0.10 0.08 0.08 -0.04 2.12 2.14 1vhaA1 VAL 85 HG13 0.05 0.02 -0.31 -0.04 0.97 0.69 1vhaA1 VAL 85 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1vhaA1 GLN 86 H -0.32 0.58 -0.17 -0.55 8.47 8.01 1vhaA1 GLN 86 HA -0.17 0.24 0.56 -0.75 4.36 4.24 1vhaA1 GLN 86 HB2 -0.30 0.19 0.23 -0.04 2.15 2.23 1vhaA1 GLN 86 HB3 -0.18 -0.12 0.03 -0.04 2.02 1.71 1vhaA1 GLN 86 HG2 -0.46 0.20 0.15 -0.04 2.40 2.25 1vhaA1 GLN 86 HG3 -1.36 0.10 0.07 -0.04 2.39 1.15 1vhaA1 GLN 86 HE21 0.08 -0.06 0.01 -0.04 6.97 6.96 1vhaA1 GLN 86 HE22 0.00 0.03 0.04 -0.04 7.69 7.73 1vhaA1 GLU 87 H -0.10 0.41 -0.19 -0.55 8.60 8.18 1vhaA1 GLU 87 HA -0.06 -0.02 0.40 -0.75 4.29 3.85 1vhaA1 GLU 87 HB2 -0.04 0.23 0.15 -0.04 2.09 2.38 1vhaA1 GLU 87 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.90 1vhaA1 GLU 87 HG2 -0.04 -0.07 0.04 -0.04 2.34 2.23 1vhaA1 GLU 87 HG3 -0.06 0.21 -0.01 -0.04 2.34 2.43 1vhaA1 LYS 88 H -0.03 0.33 -0.62 -0.55 8.42 7.55 1vhaA1 LYS 88 HA -0.05 0.09 0.74 -0.75 4.32 4.35 1vhaA1 LYS 88 HB2 0.13 0.11 0.10 -0.04 1.87 2.17 1vhaA1 LYS 88 HB3 0.07 -0.03 0.15 -0.04 1.79 1.93 1vhaA1 LYS 88 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1vhaA1 LYS 88 HG3 0.02 0.06 -0.04 -0.04 1.46 1.46 1vhaA1 LYS 88 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1vhaA1 LYS 88 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 1vhaA1 LYS 88 HE2 0.19 -0.01 0.04 -0.04 2.99 3.18 1vhaA1 LYS 88 HE3 0.05 -0.08 0.03 -0.04 2.99 2.95 1vhaA1 GLY 89 H -0.11 0.61 -0.35 -0.55 8.43 8.04 1vhaA1 GLY 89 HA2 -0.14 -0.02 0.33 -0.51 4.01 3.67 1vhaA1 GLY 89 HA3 -0.26 0.08 0.64 -0.51 4.01 3.96 1vhaA1 TYR 90 H -0.02 0.43 0.05 -0.55 8.29 8.20 1vhaA1 TYR 90 HA -0.01 0.24 1.10 -0.75 4.56 5.13 1vhaA1 TYR 90 HB2 -0.04 -0.00 -0.12 -0.04 3.06 2.85 1vhaA1 TYR 90 HB3 0.00 -0.05 -0.04 -0.04 2.98 2.86 1vhaA1 TYR 90 HD2 -0.01 -0.01 -0.36 -0.04 7.15 6.72 1vhaA1 TYR 90 HE2 -0.01 -0.02 -0.28 -0.04 6.85 6.51 1vhaA1 LYS 91 H 0.18 0.75 0.40 -0.55 8.42 9.20 1vhaA1 LYS 91 HA 0.20 0.15 0.68 -0.75 4.32 4.59 1vhaA1 LYS 91 HB2 0.17 0.02 0.13 -0.04 1.87 2.15 1vhaA1 LYS 91 HB3 0.09 -0.03 -0.10 -0.04 1.79 1.71 1vhaA1 LYS 91 HG2 0.09 0.04 -0.23 -0.04 1.46 1.32 1vhaA1 LYS 91 HG3 0.10 0.13 -0.32 -0.04 1.46 1.32 1vhaA1 LYS 91 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1vhaA1 LYS 91 HD3 0.05 -0.06 -0.05 -0.04 1.68 1.58 1vhaA1 LYS 91 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1vhaA1 LYS 91 HE3 0.05 0.03 -0.16 -0.04 2.99 2.87 1vhaA1 ILE 92 H 0.24 0.21 0.10 -0.55 8.25 8.25 1vhaA1 ILE 92 HA 0.11 0.06 0.63 -0.75 4.18 4.22 1vhaA1 ILE 92 HB 0.07 0.07 0.05 -0.04 1.89 2.04 1vhaA1 ILE 92 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.34 1vhaA1 ILE 92 HG13 0.08 -0.03 -0.09 -0.04 1.21 1.14 1vhaA1 ILE 92 HG23 0.02 -0.00 -0.44 -0.04 0.93 0.47 1vhaA1 ILE 92 HD13 0.31 0.02 -0.12 -0.04 0.88 1.05 1vhaA1 GLY 93 H 0.05 0.66 0.45 -0.55 8.43 9.04 1vhaA1 GLY 93 HA2 0.04 0.08 0.68 -0.51 4.01 4.31 1vhaA1 GLY 93 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1vhaA1 ASN 94 H 0.02 0.33 0.36 -0.55 8.53 8.70 1vhaA1 ASN 94 HA 0.01 0.18 0.48 -0.75 4.76 4.68 1vhaA1 ASN 94 HB2 0.01 0.08 0.19 -0.04 2.88 3.12 1vhaA1 ASN 94 HB3 0.01 0.09 -0.17 -0.04 2.79 2.69 1vhaA1 ASN 94 HD21 0.01 -0.08 -0.19 -0.04 7.03 6.73 1vhaA1 ASN 94 HD22 0.01 0.09 -0.15 -0.04 7.74 7.65 1vhaA1 VAL 95 H 0.00 0.76 0.41 -0.55 8.24 8.87 1vhaA1 VAL 95 HA 0.01 0.20 1.07 -0.75 4.13 4.65 1vhaA1 VAL 95 HB -0.00 0.01 0.10 -0.04 2.12 2.20 1vhaA1 VAL 95 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1vhaA1 VAL 95 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1vhaA1 ASP 96 H 0.01 0.56 0.35 -0.55 8.40 8.77 1vhaA1 ASP 96 HA 0.01 0.20 0.96 -0.75 4.63 5.04 1vhaA1 ASP 96 HB2 0.01 0.03 -0.13 -0.04 2.71 2.58 1vhaA1 ASP 96 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 1vhaA1 ILE 97 H 0.00 0.59 0.30 -0.55 8.25 8.59 1vhaA1 ILE 97 HA 0.00 0.21 1.19 -0.75 4.18 4.83 1vhaA1 ILE 97 HB -0.00 -0.01 0.25 -0.04 1.89 2.09 1vhaA1 ILE 97 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.36 1vhaA1 ILE 97 HG13 -0.00 -0.01 -0.28 -0.04 1.21 0.88 1vhaA1 ILE 97 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1vhaA1 ILE 97 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.72 1vhaA1 THR 98 H 0.02 0.77 0.34 -0.55 8.28 8.87 1vhaA1 THR 98 HA 0.02 0.23 1.05 -0.75 4.39 4.93 1vhaA1 THR 98 HB 0.05 -0.07 0.15 -0.04 4.32 4.40 1vhaA1 THR 98 HG23 0.03 -0.00 -0.19 -0.04 1.22 1.01 1vhaA1 ILE 99 H 0.02 0.85 0.41 -0.55 8.25 8.98 1vhaA1 ILE 99 HA 0.01 0.05 0.82 -0.75 4.18 4.31 1vhaA1 ILE 99 HB 0.02 -0.01 0.26 -0.04 1.89 2.11 1vhaA1 ILE 99 HG12 0.00 -0.10 -0.00 -0.04 1.49 1.35 1vhaA1 ILE 99 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 1vhaA1 ILE 99 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.84 1vhaA1 ILE 99 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1vhaA1 ILE 100 H 0.02 0.69 0.32 -0.55 8.25 8.72 1vhaA1 ILE 100 HA 0.01 0.34 1.01 -0.75 4.18 4.79 1vhaA1 ILE 100 HB 0.02 -0.13 0.12 -0.04 1.89 1.86 1vhaA1 ILE 100 HG12 0.03 0.07 -0.24 -0.04 1.49 1.31 1vhaA1 ILE 100 HG13 0.05 0.05 -0.32 -0.04 1.21 0.95 1vhaA1 ILE 100 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1vhaA1 ILE 100 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.83 1vhaA1 ALA 101 H 0.02 0.66 0.31 -0.55 8.40 8.85 1vhaA1 ALA 101 HA 0.03 0.10 0.86 -0.75 4.34 4.58 1vhaA1 ALA 101 HB3 0.07 0.03 -0.05 -0.04 1.41 1.41 1vhaA1 GLN 102 H 0.06 0.29 0.14 -0.55 8.47 8.42 1vhaA1 GLN 102 HA 0.02 -0.02 0.59 -0.75 4.36 4.19 1vhaA1 GLN 102 HB2 0.03 0.09 0.17 -0.04 2.15 2.40 1vhaA1 GLN 102 HB3 0.07 0.05 0.28 -0.04 2.02 2.38 1vhaA1 GLN 102 HG2 0.03 0.25 0.18 -0.04 2.40 2.82 1vhaA1 GLN 102 HG3 0.03 0.02 0.15 -0.04 2.39 2.55 1vhaA1 GLN 102 HE21 0.01 -0.12 0.05 -0.04 6.97 6.87 1vhaA1 GLN 102 HE22 0.02 0.11 -0.02 -0.04 7.69 7.76 1vhaA1 ALA 103 H 0.04 0.56 -0.43 -0.55 8.40 8.02 1vhaA1 ALA 103 HA 0.04 0.21 0.84 -0.75 4.34 4.68 1vhaA1 ALA 103 HB3 0.05 -0.00 -0.11 -0.04 1.41 1.30 1vhaA1 PRO 104 HA 0.02 0.23 0.95 -0.51 4.44 5.13 1vhaA1 PRO 104 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 1vhaA1 PRO 104 HB3 0.02 0.05 0.00 -0.04 2.02 2.05 1vhaA1 PRO 104 HG2 0.02 -0.37 0.24 -0.04 2.03 1.88 1vhaA1 PRO 104 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1vhaA1 PRO 104 HD2 0.03 0.13 0.19 -0.04 3.68 3.98 1vhaA1 PRO 104 HD3 0.02 0.19 0.11 -0.04 3.65 3.93 1vhaA1 LYS 105 H 0.03 0.12 0.11 -0.55 8.42 8.12 1vhaA1 LYS 105 HA 0.02 0.22 0.51 -0.75 4.32 4.31 1vhaA1 ARG 107 HA 0.00 -0.03 0.31 -0.75 4.34 3.87 1vhaA1 ARG 107 HB2 -0.01 0.00 0.13 -0.04 1.90 1.98 1vhaA1 ARG 107 HB3 -0.02 0.01 -0.04 -0.04 1.80 1.71 1vhaA1 ARG 107 HG2 -0.00 0.03 0.08 -0.04 1.67 1.73 1vhaA1 ARG 107 HG3 -0.00 0.00 0.11 -0.04 1.67 1.74 1vhaA1 ARG 107 HD2 0.01 -0.07 0.16 -0.04 3.22 3.28 1vhaA1 ARG 107 HD3 0.01 0.06 0.13 -0.04 3.22 3.37 1vhaA1 PRO 108 HA -0.11 0.09 0.49 -0.51 4.44 4.40 1vhaA1 PRO 108 HB2 -0.55 0.02 0.02 -0.04 2.28 1.74 1vhaA1 PRO 108 HB3 -0.21 0.03 0.09 -0.04 2.02 1.89 1vhaA1 PRO 108 HG2 -0.12 0.04 -0.00 -0.04 2.03 1.90 1vhaA1 PRO 108 HG3 -0.09 0.04 0.03 -0.04 2.03 1.97 1vhaA1 PRO 108 HD2 -0.09 0.07 -0.40 -0.04 3.68 3.22 1vhaA1 PRO 108 HD3 -0.05 0.12 0.06 -0.04 3.65 3.74 1vhaA1 HIS 109 H -0.10 0.20 -0.13 -0.55 8.41 7.83 1vhaA1 HIS 109 HA -0.01 0.15 0.68 -0.75 4.63 4.70 1vhaA1 HIS 109 HB2 -0.00 0.05 0.02 -0.04 3.26 3.28 1vhaA1 HIS 109 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 1vhaA1 HIS 109 HD2 -0.00 0.13 0.09 -0.04 6.97 7.14 1vhaA1 HIS 109 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.68 1vhaA1 ILE 110 H 0.03 0.16 -0.31 -0.55 8.25 7.58 1vhaA1 ILE 110 HA 0.03 0.02 0.31 -0.75 4.18 3.80 1vhaA1 ILE 110 HB 0.01 0.10 0.18 -0.04 1.89 2.13 1vhaA1 ILE 110 HG12 0.03 -0.02 0.08 -0.04 1.49 1.53 1vhaA1 ILE 110 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 1vhaA1 ILE 110 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1vhaA1 ILE 110 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1vhaA1 ASP 111 H 0.00 0.22 -0.08 -0.55 8.40 8.00 1vhaA1 ASP 111 HA 0.00 0.07 0.39 -0.75 4.63 4.34 1vhaA1 ASP 111 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 1vhaA1 ASP 111 HB3 -0.00 -0.02 -0.03 -0.04 2.70 2.61 1vhaA1 ALA 112 H 0.02 0.14 -0.48 -0.55 8.40 7.53 1vhaA1 ALA 112 HA 0.01 -0.00 0.27 -0.75 4.34 3.87 1vhaA1 ALA 112 HB3 0.05 0.05 0.11 -0.04 1.41 1.57 1vhaA1 ARG 114 HA -0.01 -0.11 0.26 -0.75 4.34 3.73 1vhaA1 ARG 114 HB2 -0.00 0.10 0.14 -0.04 1.90 2.10 1vhaA1 ARG 114 HB3 -0.01 0.03 0.03 -0.04 1.80 1.80 1vhaA1 ARG 114 HG2 -0.00 -0.08 -0.09 -0.04 1.67 1.46 1vhaA1 ARG 114 HG3 0.00 0.19 -0.04 -0.04 1.67 1.77 1vhaA1 ARG 114 HD2 -0.00 -0.09 0.02 -0.04 3.22 3.12 1vhaA1 ARG 114 HD3 -0.00 -0.09 0.01 -0.04 3.22 3.10 1vhaA1 ALA 115 H -0.01 0.70 -0.52 -0.55 8.40 8.03 1vhaA1 ALA 115 HA -0.02 -0.03 0.39 -0.75 4.34 3.94 1vhaA1 ALA 115 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1vhaA1 LYS 116 H -0.01 0.58 0.23 -0.55 8.42 8.66 1vhaA1 LYS 116 HA -0.02 0.04 0.42 -0.75 4.32 4.00 1vhaA1 LYS 116 HB2 -0.02 0.01 0.01 -0.04 1.87 1.83 1vhaA1 LYS 116 HB3 -0.02 -0.08 -0.03 -0.04 1.79 1.62 1vhaA1 LYS 116 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1vhaA1 LYS 116 HG3 -0.01 0.39 0.15 -0.04 1.46 1.95 1vhaA1 LYS 116 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1vhaA1 LYS 116 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.52 1vhaA1 LYS 116 HE2 -0.00 0.05 0.04 -0.04 2.99 3.03 1vhaA1 LYS 116 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.89 1vhaA1 ILE 117 H -0.03 0.20 -0.29 -0.55 8.25 7.58 1vhaA1 ILE 117 HA -0.05 -0.02 0.33 -0.75 4.18 3.70 1vhaA1 ILE 117 HB -0.03 0.18 0.05 -0.04 1.89 2.04 1vhaA1 ILE 117 HG12 -0.03 -0.06 -0.10 -0.04 1.49 1.26 1vhaA1 ILE 117 HG13 -0.03 -0.07 -0.09 -0.04 1.21 0.98 1vhaA1 ILE 117 HG23 -0.04 -0.00 -0.22 -0.04 0.93 0.63 1vhaA1 ILE 117 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1vhaA1 ALA 118 H -0.04 0.89 -0.06 -0.55 8.40 8.64 1vhaA1 ALA 118 HA -0.07 -0.01 0.18 -0.75 4.34 3.68 1vhaA1 ALA 118 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.34 1vhaA1 GLU 119 H -0.05 0.55 -0.30 -0.55 8.60 8.25 1vhaA1 GLU 119 HA -0.05 0.03 0.45 -0.75 4.29 3.96 1vhaA1 GLU 119 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.11 1vhaA1 GLU 119 HB3 -0.03 0.13 0.21 -0.04 1.99 2.26 1vhaA1 GLU 119 HG2 -0.03 0.01 -0.29 -0.04 2.34 1.99 1vhaA1 GLU 119 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1vhaA1 ASP 120 H -0.07 0.51 -0.03 -0.55 8.40 8.27 1vhaA1 ASP 120 HA -0.07 0.05 0.47 -0.75 4.63 4.34 1vhaA1 ASP 120 HB2 -0.07 0.04 0.04 -0.04 2.71 2.68 1vhaA1 ASP 120 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.58 1vhaA1 LEU 121 H -0.22 0.43 -0.39 -0.55 8.37 7.64 1vhaA1 LEU 121 HA -1.21 0.14 0.76 -0.75 4.35 3.29 1vhaA1 LEU 121 HB2 -0.23 0.05 -0.09 -0.04 1.64 1.33 1vhaA1 LEU 121 HB3 -0.37 -0.06 0.03 -0.04 1.64 1.20 1vhaA1 LEU 121 HG -0.15 0.04 -0.16 -0.04 1.64 1.33 1vhaA1 LEU 121 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1vhaA1 LEU 121 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 1vhaA1 GLN 122 H -0.25 0.25 -0.40 -0.55 8.47 7.52 1vhaA1 GLN 122 HA -0.09 0.03 0.36 -0.75 4.36 3.91 1vhaA1 GLN 122 HB2 0.01 0.10 -0.03 -0.04 2.15 2.19 1vhaA1 GLN 122 HB3 0.03 -0.08 0.16 -0.04 2.02 2.09 1vhaA1 GLN 122 HG2 0.00 0.01 0.01 -0.04 2.40 2.37 1vhaA1 GLN 122 HG3 -0.16 0.01 -0.33 -0.04 2.39 1.87 1vhaA1 GLN 122 HE21 0.24 -0.03 -0.04 -0.04 6.97 7.09 1vhaA1 GLN 122 HE22 0.20 0.02 -0.06 -0.04 7.69 7.81 1vhaA1 CYS 123 H -0.10 0.52 0.00 -0.55 8.50 8.37 1vhaA1 CYS 123 HA -0.01 0.15 0.79 -0.75 4.58 4.76 1vhaA1 CYS 123 HB2 -0.01 -0.08 0.11 -0.04 2.97 2.94 1vhaA1 CYS 123 HB3 -0.04 0.12 -0.16 -0.04 2.97 2.85 1vhaA1 ASP 124 H -0.01 0.16 0.13 -0.55 8.40 8.14 1vhaA1 ASP 124 HA -0.01 0.14 0.58 -0.75 4.63 4.59 1vhaA1 ASP 124 HB2 -0.00 0.10 0.12 -0.04 2.71 2.89 1vhaA1 ASP 124 HB3 -0.00 0.03 0.10 -0.04 2.70 2.79 1vhaA1 ILE 125 H -0.01 0.18 0.17 -0.55 8.25 8.04 1vhaA1 ILE 125 HA -0.02 0.15 0.40 -0.75 4.18 3.95 1vhaA1 ILE 125 HB -0.01 0.02 0.09 -0.04 1.89 1.95 1vhaA1 ILE 125 HG12 -0.01 0.06 0.01 -0.04 1.49 1.51 1vhaA1 ILE 125 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 1vhaA1 ILE 125 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1vhaA1 ILE 125 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 1vhaA1 GLU 126 H -0.01 -0.01 -0.31 -0.55 8.60 7.73 1vhaA1 GLU 126 HA -0.00 0.11 0.38 -0.75 4.29 4.03 1vhaA1 GLU 126 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.05 1vhaA1 GLU 126 HB3 0.00 0.06 -0.07 -0.04 1.99 1.94 1vhaA1 GLU 126 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1vhaA1 GLU 126 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1vhaA1 GLN 127 H -0.01 0.34 -0.59 -0.55 8.47 7.67 1vhaA1 GLN 127 HA 0.00 0.15 0.72 -0.75 4.36 4.48 1vhaA1 GLN 127 HB2 -0.01 0.14 0.02 -0.04 2.15 2.26 1vhaA1 GLN 127 HB3 0.00 -0.04 0.10 -0.04 2.02 2.05 1vhaA1 GLN 127 HG2 0.01 0.22 0.10 -0.04 2.40 2.69 1vhaA1 GLN 127 HG3 0.00 -0.19 -0.11 -0.04 2.39 2.06 1vhaA1 GLN 127 HE21 0.03 0.00 0.08 -0.04 6.97 7.04 1vhaA1 GLN 127 HE22 0.02 0.45 0.08 -0.04 7.69 8.20 1vhaA1 VAL 128 H -0.01 0.45 -0.39 -0.55 8.24 7.75 1vhaA1 VAL 128 HA -0.01 0.17 1.07 -0.75 4.13 4.61 1vhaA1 VAL 128 HB -0.02 0.03 0.13 -0.04 2.12 2.23 1vhaA1 VAL 128 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1vhaA1 VAL 128 HG23 -0.03 0.00 -0.27 -0.04 0.95 0.61 1vhaA1 ASN 129 H -0.00 0.54 0.30 -0.55 8.53 8.82 1vhaA1 ASN 129 HA -0.00 0.19 1.01 -0.75 4.76 5.21 1vhaA1 ASN 129 HB2 0.00 0.06 -0.03 -0.04 2.88 2.87 1vhaA1 ASN 129 HB3 0.00 -0.07 0.18 -0.04 2.79 2.87 1vhaA1 ASN 129 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.86 1vhaA1 ASN 129 HD22 0.01 -0.09 -0.17 -0.04 7.74 7.45 1vhaA1 VAL 130 H 0.00 0.30 0.23 -0.55 8.24 8.22 1vhaA1 VAL 130 HA 0.00 0.14 1.00 -0.75 4.13 4.52 1vhaA1 VAL 130 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1vhaA1 VAL 130 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 1vhaA1 VAL 130 HG23 -0.00 0.00 -0.20 -0.04 0.95 0.71 1vhaA1 LYS 131 H 0.01 0.55 0.40 -0.55 8.42 8.83 1vhaA1 LYS 131 HA 0.01 0.15 0.81 -0.75 4.32 4.53 1vhaA1 LYS 131 HB2 0.01 0.02 0.16 -0.04 1.87 2.01 1vhaA1 LYS 131 HB3 0.01 0.01 -0.13 -0.04 1.79 1.64 1vhaA1 LYS 131 HG2 0.01 0.15 0.13 -0.04 1.46 1.71 1vhaA1 LYS 131 HG3 0.01 -0.04 -0.27 -0.04 1.46 1.12 1vhaA1 LYS 131 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 1vhaA1 LYS 131 HD3 0.01 0.02 -0.06 -0.04 1.68 1.62 1vhaA1 LYS 131 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 1vhaA1 LYS 131 HE3 0.01 0.01 -0.12 -0.04 2.99 2.86 1vhaA1 ALA 132 H 0.01 0.29 0.27 -0.55 8.40 8.42 1vhaA1 ALA 132 HA 0.02 0.20 1.06 -0.75 4.34 4.87 1vhaA1 ALA 132 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1vhaA1 THR 133 H 0.02 0.70 0.46 -0.55 8.28 8.91 1vhaA1 THR 133 HA 0.01 0.15 0.83 -0.75 4.39 4.62 1vhaA1 THR 133 HB 0.01 0.01 -0.16 -0.04 4.32 4.13 1vhaA1 THR 133 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1vhaA1 THR 134 H 0.00 0.17 0.23 -0.55 8.28 8.13 1vhaA1 THR 134 HA -0.00 0.23 1.01 -0.75 4.39 4.87 1vhaA1 THR 134 HB -0.00 -0.14 0.17 -0.04 4.32 4.30 1vhaA1 THR 134 HG23 0.01 0.12 0.05 -0.04 1.22 1.36 1vhaA1 THR 135 H -0.03 0.14 0.05 -0.55 8.28 7.89 1vhaA1 THR 135 HA -0.03 0.27 0.80 -0.75 4.39 4.68 1vhaA1 THR 135 HB -0.06 0.02 0.12 -0.04 4.32 4.36 1vhaA1 THR 135 HG23 -0.09 -0.00 -0.13 -0.04 1.22 0.95 1vhaA1 GLU 136 H -0.01 0.04 -0.21 -0.55 8.60 7.88 1vhaA1 GLU 136 HA -0.00 0.05 0.31 -0.75 4.29 3.89 1vhaA1 GLU 136 HB2 -0.01 0.12 0.04 -0.04 2.09 2.20 1vhaA1 GLU 136 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 1vhaA1 GLU 136 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.25 1vhaA1 GLU 136 HG3 -0.01 -0.01 -0.31 -0.04 2.34 1.97 1vhaA1 LYS 137 H -0.01 -0.00 -0.05 -0.55 8.42 7.81 1vhaA1 LYS 137 HA 0.00 0.18 0.35 -0.75 4.32 4.10 1vhaA1 LYS 137 HB2 0.00 0.19 -0.40 -0.04 1.87 1.62 1vhaA1 LYS 137 HB3 0.00 -0.01 0.15 -0.04 1.79 1.89 1vhaA1 LYS 137 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1vhaA1 LYS 137 HG3 0.01 0.12 0.08 -0.04 1.46 1.64 1vhaA1 LYS 137 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 1vhaA1 LYS 137 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.48 1vhaA1 LYS 137 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1vhaA1 LYS 137 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1vhaA1 LEU 138 H -0.02 0.25 -0.58 -0.55 8.37 7.47 1vhaA1 LEU 138 HA -0.01 0.20 0.84 -0.75 4.35 4.63 1vhaA1 LEU 138 HB2 -0.03 0.07 0.06 -0.04 1.64 1.70 1vhaA1 LEU 138 HB3 -0.02 -0.10 0.07 -0.04 1.64 1.55 1vhaA1 LEU 138 HG -0.01 0.23 -0.03 -0.04 1.64 1.78 1vhaA1 LEU 138 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 1vhaA1 LEU 138 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 1vhaA1 GLY 139 H -0.02 0.17 0.12 -0.55 8.43 8.16 1vhaA1 GLY 139 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 1vhaA1 GLY 139 HA3 -0.13 0.06 0.39 -0.51 4.01 3.83 1vhaA1 PHE 140 H -0.01 0.19 0.13 -0.55 8.34 8.09 1vhaA1 PHE 140 HA -0.03 0.15 0.36 -0.75 4.62 4.34 1vhaA1 PHE 140 HB2 -0.07 0.04 0.01 -0.04 3.15 3.09 1vhaA1 PHE 140 HB3 -0.03 0.05 0.08 -0.04 3.06 3.11 1vhaA1 PHE 140 HD2 -0.07 -0.00 -0.25 -0.04 7.28 6.91 1vhaA1 PHE 140 HE2 -0.02 0.04 -0.18 -0.04 7.38 7.17 1vhaA1 PHE 140 HZ 0.07 0.03 -0.10 -0.04 7.32 7.28 1vhaA1 THR 141 H -0.65 0.09 -0.17 -0.55 8.28 7.01 1vhaA1 THR 141 HA -0.02 0.28 0.60 -0.75 4.39 4.50 1vhaA1 THR 141 HB -0.09 -0.04 0.02 -0.04 4.32 4.18 1vhaA1 THR 141 HG23 -0.37 0.02 -0.06 -0.04 1.22 0.77 1vhaA1 GLY 142 H -0.12 0.26 -0.33 -0.55 8.43 7.71 1vhaA1 GLY 142 HA2 -0.01 -0.13 0.33 -0.51 4.01 3.69 1vhaA1 GLY 142 HA3 -0.03 0.12 -0.24 -0.51 4.01 3.35 1vhaA1 ARG 143 H 0.02 0.43 -0.35 -0.55 8.46 8.01 1vhaA1 ARG 143 HA 0.03 0.14 0.53 -0.75 4.34 4.29 1vhaA1 ARG 143 HB2 0.06 -0.06 -0.02 -0.04 1.90 1.84 1vhaA1 ARG 143 HB3 0.05 -0.01 0.08 -0.04 1.80 1.88 1vhaA1 ARG 143 HG2 0.03 0.05 -0.02 -0.04 1.67 1.69 1vhaA1 ARG 143 HG3 0.02 0.03 -0.10 -0.04 1.67 1.59 1vhaA1 ARG 143 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1vhaA1 ARG 143 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1vhaA1 GLN 144 H 0.06 0.18 -0.84 -0.55 8.47 7.32 1vhaA1 GLN 144 HA 0.16 0.05 0.39 -0.75 4.36 4.20 1vhaA1 GLN 144 HB2 0.12 0.17 0.07 -0.04 2.15 2.47 1vhaA1 GLN 144 HB3 0.21 -0.07 0.18 -0.04 2.02 2.30 1vhaA1 GLN 144 HG2 0.10 0.00 0.04 -0.04 2.40 2.49 1vhaA1 GLN 144 HG3 0.07 0.06 -0.38 -0.04 2.39 2.10 1vhaA1 GLN 144 HE21 0.04 -0.06 0.05 -0.04 6.97 6.97 1vhaA1 GLN 144 HE22 0.07 0.11 0.10 -0.04 7.69 7.93 1vhaA1 GLU 145 H 0.06 0.54 0.12 -0.55 8.60 8.77 1vhaA1 GLU 145 HA 0.08 0.19 0.75 -0.75 4.29 4.55 1vhaA1 GLU 145 HB2 0.03 -0.06 0.05 -0.04 2.09 2.08 1vhaA1 GLU 145 HB3 -0.04 -0.05 0.13 -0.04 1.99 2.00 1vhaA1 GLU 145 HG2 0.05 0.06 -0.07 -0.04 2.34 2.34 1vhaA1 GLU 145 HG3 0.07 0.03 -0.26 -0.04 2.34 2.14 1vhaA1 GLY 146 H -0.26 0.26 0.10 -0.55 8.43 7.98 1vhaA1 GLY 146 HA2 -2.14 0.08 0.43 -0.51 4.01 1.86 1vhaA1 GLY 146 HA3 -0.56 0.05 0.52 -0.51 4.01 3.51 1vhaA1 ILE 147 H -0.20 0.52 0.39 -0.55 8.25 8.40 1vhaA1 ILE 147 HA 0.02 0.19 1.05 -0.75 4.18 4.68 1vhaA1 ILE 147 HB 0.07 0.07 0.18 -0.04 1.89 2.17 1vhaA1 ILE 147 HG12 0.20 0.05 0.10 -0.04 1.49 1.80 1vhaA1 ILE 147 HG13 0.09 -0.08 -0.13 -0.04 1.21 1.04 1vhaA1 ILE 147 HG23 0.23 -0.01 -0.15 -0.04 0.93 0.96 1vhaA1 ILE 147 HD13 0.14 0.01 -0.02 -0.04 0.88 0.97 1vhaA1 ALA 148 H 0.02 0.66 0.45 -0.55 8.40 8.98 1vhaA1 ALA 148 HA -0.09 0.26 1.16 -0.75 4.34 4.91 1vhaA1 ALA 148 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 1vhaA1 CYS 149 H -0.32 0.46 0.41 -0.55 8.50 8.51 1vhaA1 CYS 149 HA 0.01 0.19 0.81 -0.75 4.58 4.84 1vhaA1 CYS 149 HB2 -0.03 -0.03 -0.33 -0.04 2.97 2.54 1vhaA1 CYS 149 HB3 -0.07 0.02 -0.23 -0.04 2.97 2.65 1vhaA1 GLU 150 H 0.06 0.69 0.41 -0.55 8.60 9.21 1vhaA1 GLU 150 HA 0.12 0.32 1.17 -0.75 4.29 5.15 1vhaA1 GLU 150 HB2 0.24 -0.07 0.02 -0.04 2.09 2.23 1vhaA1 GLU 150 HB3 0.11 -0.02 0.10 -0.04 1.99 2.13 1vhaA1 GLU 150 HG2 0.15 0.01 0.05 -0.04 2.34 2.51 1vhaA1 GLU 150 HG3 0.22 0.12 0.21 -0.04 2.34 2.86 1vhaA1 ALA 151 H -0.16 0.60 0.42 -0.55 8.40 8.71 1vhaA1 ALA 151 HA -0.01 0.22 0.83 -0.75 4.34 4.63 1vhaA1 ALA 151 HB3 -0.03 0.01 -0.20 -0.04 1.41 1.15 1vhaA1 VAL 152 H 0.01 0.58 0.41 -0.55 8.24 8.69 1vhaA1 VAL 152 HA 0.03 0.33 1.13 -0.75 4.13 4.87 1vhaA1 VAL 152 HB 0.04 0.06 0.13 -0.04 2.12 2.31 1vhaA1 VAL 152 HG13 0.11 -0.02 -0.07 -0.04 0.97 0.94 1vhaA1 VAL 152 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 1vhaA1 ALA 153 H 0.02 0.55 0.38 -0.55 8.40 8.81 1vhaA1 ALA 153 HA 0.01 0.22 1.04 -0.75 4.34 4.86 1vhaA1 ALA 153 HB3 0.00 0.01 -0.20 -0.04 1.41 1.19 1vhaA1 LEU 154 H 0.01 0.56 0.37 -0.55 8.37 8.77 1vhaA1 LEU 154 HA -0.01 0.36 1.19 -0.75 4.35 5.13 1vhaA1 LEU 154 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1vhaA1 LEU 154 HB3 0.01 -0.14 0.24 -0.04 1.64 1.71 1vhaA1 LEU 154 HG 0.01 0.11 -0.00 -0.04 1.64 1.71 1vhaA1 LEU 154 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1vhaA1 LEU 154 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1vhaA1 LEU 155 H -0.06 0.86 0.39 -0.55 8.37 9.01 1vhaA1 LEU 155 HA 0.02 0.12 0.99 -0.75 4.35 4.72 1vhaA1 LEU 155 HB2 -0.34 -0.03 -0.00 -0.04 1.64 1.22 1vhaA1 LEU 155 HB3 -0.20 0.09 -0.04 -0.04 1.64 1.44 1vhaA1 LEU 155 HG -0.12 -0.06 -0.22 -0.04 1.64 1.20 1vhaA1 LEU 155 HD13 -0.30 0.04 -0.22 -0.04 0.93 0.42 1vhaA1 LEU 155 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 1vhaA1 ILE 156 H 0.15 0.68 0.33 -0.55 8.25 8.85 1vhaA1 ILE 156 HA 0.15 0.28 0.86 -0.75 4.18 4.73 1vhaA1 ILE 156 HB 0.08 0.00 -0.13 -0.04 1.89 1.80 1vhaA1 ILE 156 HG12 0.06 0.09 0.03 -0.04 1.49 1.62 1vhaA1 ILE 156 HG13 0.05 -0.15 -0.66 -0.04 1.21 0.41 1vhaA1 ILE 156 HG23 0.06 0.07 0.02 -0.04 0.93 1.04 1vhaA1 ILE 156 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 1vhaA1 ARG 157 H 0.10 0.32 0.22 -0.55 8.46 8.55 1vhaA1 ARG 157 HA -0.07 0.30 0.74 -0.75 4.34 4.56 1vhaA1 ARG 157 HB2 0.00 -0.08 0.29 -0.04 1.90 2.08 1vhaA1 ARG 157 HB3 -0.06 -0.08 0.07 -0.04 1.80 1.70 1vhaA1 ARG 157 HG2 -0.08 0.07 0.08 -0.04 1.67 1.70 1vhaA1 ARG 157 HG3 -0.10 -0.04 0.13 -0.04 1.67 1.62 1vhaA1 ARG 157 HD2 -0.23 -0.14 0.10 -0.04 3.22 2.91 1vhaA1 ARG 157 HD3 -0.41 0.32 0.02 -0.04 3.22 3.10 1vhaA1 GLN 158 H -0.03 0.47 0.19 -0.55 8.47 8.56 1vhaA1 GLN 158 HA 0.02 0.12 0.42 -0.75 4.36 4.17 1vhaA1 GLN 158 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 1vhaA1 GLN 158 HB3 0.04 0.00 -0.07 -0.04 2.02 1.95 1vhaA1 GLN 158 HG2 -0.03 0.19 -0.13 -0.04 2.40 2.39 1vhaA1 GLN 158 HG3 -0.02 -0.05 -0.00 -0.04 2.39 2.28 1vhaA1 GLN 158 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1vhaA1 GLN 158 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58