============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 4 0.840 -13.208 85.548 65.231 -99.200 -91.000 TYR 21 0.840 -26.276 79.895 62.544 -99.200 -91.000 TYR 32 0.840 -22.362 93.311 52.979 -99.200 -91.000 TYR 50 0.840 -19.889 96.454 48.813 -99.200 -91.000 HIS 61 0.900 -5.587 95.650 52.202 -99.200 -91.000 HIS 67 0.900 -16.453 99.524 60.128 -99.200 -91.000 HIS 71 0.900 -17.182 97.529 66.193 -99.200 -91.000 PHE 73 1.000 -16.838 88.826 67.664 -99.200 -91.000 PHE 85 1.000 -9.580 80.969 42.510 -99.200 -91.000 PHE 94 1.000 -4.006 97.530 55.903 -99.200 -91.000 HIS 98 0.900 -1.536 98.613 58.968 -99.200 -91.000 HIS 120 0.900 -15.265 58.582 38.423 -99.200 -91.000 HIS 125 0.900 -3.736 62.564 37.347 -99.200 -91.000 PHE 127 1.000 -9.607 70.474 42.391 -99.200 -91.000 TYR 139 0.840 -8.680 89.569 29.522 -99.200 -91.000 PHE 145 1.000 -3.568 77.729 36.587 -99.200 -91.000 TRP 162 1.040 -8.444 86.419 25.888 -99.200 -91.000 TRP6 162 1.020 -7.360 85.563 27.811 -99.200 -91.000 PHE 180 1.000 -19.769 77.922 30.462 -99.200 -91.000 HIS 193 0.900 -24.924 69.549 30.369 -99.200 -91.000 TRP 212 1.040 -16.357 76.646 31.404 -99.200 -91.000 TRP6 212 1.020 -15.054 78.207 30.193 -99.200 -91.000 PHE 221 1.000 -24.021 64.516 32.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va0A1 GLY 2 HA2 0.06 -0.22 0.24 -0.51 4.01 3.58 1va0A1 GLY 2 HA3 0.10 0.19 0.20 -0.51 4.01 3.99 1va0A1 ARG 3 H 0.11 0.39 0.28 -0.55 8.46 8.70 1va0A1 ARG 3 HA -0.02 0.23 0.64 -0.75 4.34 4.43 1va0A1 ARG 3 HB2 -0.05 -0.05 0.06 -0.04 1.90 1.83 1va0A1 ARG 3 HB3 0.02 0.01 0.16 -0.04 1.80 1.95 1va0A1 ARG 3 HG2 -0.64 -0.06 -0.48 -0.04 1.67 0.46 1va0A1 ARG 3 HG3 -0.28 -0.01 -0.27 -0.04 1.67 1.06 1va0A1 ARG 3 HD2 -0.47 -0.02 -0.12 -0.04 3.22 2.56 1va0A1 ARG 3 HD3 -0.53 -0.08 -0.17 -0.04 3.22 2.40 1va0A1 VAL 4 H -0.08 0.66 0.31 -0.55 8.24 8.58 1va0A1 VAL 4 HA 0.09 0.24 1.05 -0.75 4.13 4.75 1va0A1 VAL 4 HB 0.00 -0.01 0.11 -0.04 2.12 2.17 1va0A1 VAL 4 HG13 0.05 -0.05 -0.28 -0.04 0.97 0.64 1va0A1 VAL 4 HG23 0.06 0.04 -0.15 -0.04 0.95 0.85 1va0A1 TYR 5 H 0.26 0.64 0.33 -0.55 8.29 8.97 1va0A1 TYR 5 HA 0.03 0.19 0.97 -0.75 4.56 4.99 1va0A1 TYR 5 HB2 0.08 0.01 0.21 -0.04 3.06 3.33 1va0A1 TYR 5 HB3 0.02 -0.05 -0.05 -0.04 2.98 2.86 1va0A1 TYR 5 HD2 0.08 0.08 -0.08 -0.04 7.15 7.19 1va0A1 TYR 5 HE2 -0.30 0.00 -0.10 -0.04 6.85 6.42 1va0A1 LEU 6 H 0.07 0.63 0.28 -0.55 8.37 8.81 1va0A1 LEU 6 HA 0.07 0.21 0.77 -0.75 4.35 4.65 1va0A1 LEU 6 HB2 0.04 0.04 0.00 -0.04 1.64 1.68 1va0A1 LEU 6 HB3 0.04 -0.13 0.18 -0.04 1.64 1.69 1va0A1 LEU 6 HG 0.04 -0.09 -0.16 -0.04 1.64 1.39 1va0A1 LEU 6 HD13 0.04 0.06 -0.02 -0.04 0.93 0.98 1va0A1 LEU 6 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1va0A1 VAL 7 H 0.08 0.82 0.33 -0.55 8.24 8.92 1va0A1 VAL 7 HA 0.07 0.20 1.15 -0.75 4.13 4.80 1va0A1 VAL 7 HB 0.07 0.01 -0.05 -0.04 2.12 2.10 1va0A1 VAL 7 HG13 0.05 0.00 -0.21 -0.04 0.97 0.77 1va0A1 VAL 7 HG23 0.10 0.02 -0.31 -0.04 0.95 0.71 1va0A1 GLY 8 H 0.05 0.46 0.23 -0.55 8.43 8.63 1va0A1 GLY 8 HA2 0.05 0.10 0.50 -0.51 4.01 4.15 1va0A1 GLY 8 HA3 0.05 -0.07 0.37 -0.51 4.01 3.85 1va0A1 ALA 9 H 0.05 0.70 0.28 -0.55 8.40 8.88 1va0A1 ALA 9 HA 0.04 0.10 0.56 -0.75 4.34 4.29 1va0A1 ALA 9 HB3 0.04 -0.04 -0.01 -0.04 1.41 1.36 1va0A1 GLY 10 H 0.04 0.34 -0.06 -0.55 8.43 8.20 1va0A1 GLY 10 HA2 0.03 0.08 0.37 -0.51 4.01 3.99 1va0A1 GLY 10 HA3 0.03 0.23 0.57 -0.51 4.01 4.33 1va0A1 PRO 11 HA 0.03 0.02 0.55 -0.51 4.44 4.53 1va0A1 PRO 11 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 1va0A1 PRO 11 HB3 0.02 -0.09 -0.04 -0.04 2.02 1.87 1va0A1 PRO 11 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 1va0A1 PRO 11 HG3 0.01 0.06 -0.04 -0.04 2.03 2.02 1va0A1 PRO 11 HD2 0.02 0.16 0.18 -0.04 3.68 3.99 1va0A1 PRO 11 HD3 0.02 0.22 0.09 -0.04 3.65 3.93 1va0A1 GLY 12 H 0.02 0.17 -0.38 -0.55 8.43 7.69 1va0A1 GLY 12 HA2 0.01 -0.08 0.31 -0.51 4.01 3.74 1va0A1 GLY 12 HA3 0.01 0.27 0.57 -0.51 4.01 4.35 1va0A1 ASP 13 H 0.01 0.13 0.10 -0.55 8.40 8.09 1va0A1 ASP 13 HA 0.00 0.12 0.47 -0.75 4.63 4.47 1va0A1 ASP 13 HB2 0.00 0.13 0.13 -0.04 2.71 2.93 1va0A1 ASP 13 HB3 0.00 -0.06 0.16 -0.04 2.70 2.76 1va0A1 PRO 14 HA 0.02 0.13 0.41 -0.51 4.44 4.49 1va0A1 PRO 14 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 1va0A1 PRO 14 HB3 0.02 0.07 -0.10 -0.04 2.02 1.97 1va0A1 PRO 14 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 1va0A1 PRO 14 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 1va0A1 PRO 14 HD2 -0.00 0.05 0.27 -0.04 3.68 3.95 1va0A1 PRO 14 HD3 0.00 0.17 0.21 -0.04 3.65 4.00 1va0A1 GLU 15 H -0.01 0.06 -0.38 -0.55 8.60 7.72 1va0A1 GLU 15 HA -0.05 0.14 0.47 -0.75 4.29 4.10 1va0A1 GLU 15 HB2 -0.02 -0.05 -0.02 -0.04 2.09 1.97 1va0A1 GLU 15 HB3 -0.03 0.03 0.02 -0.04 1.99 1.98 1va0A1 GLU 15 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1va0A1 GLU 15 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.28 1va0A1 LEU 16 H -0.00 0.47 -0.43 -0.55 8.37 7.86 1va0A1 LEU 16 HA -0.00 0.18 0.75 -0.75 4.35 4.51 1va0A1 LEU 16 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 1va0A1 LEU 16 HB3 0.01 -0.10 0.17 -0.04 1.64 1.68 1va0A1 LEU 16 HG -0.00 -0.08 -0.08 -0.04 1.64 1.44 1va0A1 LEU 16 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 1va0A1 LEU 16 HD23 -0.00 0.05 -0.12 -0.04 0.89 0.77 1va0A1 LEU 17 H 0.00 0.31 -0.49 -0.55 8.37 7.64 1va0A1 LEU 17 HA 0.04 0.04 0.44 -0.75 4.35 4.11 1va0A1 LEU 17 HB2 0.03 0.22 0.09 -0.04 1.64 1.94 1va0A1 LEU 17 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.63 1va0A1 LEU 17 HG 0.05 -0.02 0.05 -0.04 1.64 1.68 1va0A1 LEU 17 HD13 0.14 0.00 0.00 -0.04 0.93 1.04 1va0A1 LEU 17 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.85 1va0A1 THR 18 H 0.04 0.12 0.15 -0.55 8.28 8.04 1va0A1 THR 18 HA 0.02 0.20 0.58 -0.75 4.39 4.44 1va0A1 THR 18 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 1va0A1 THR 18 HG23 0.03 0.05 0.02 -0.04 1.22 1.28 1va0A1 LEU 19 H 0.02 0.18 0.13 -0.55 8.37 8.16 1va0A1 LEU 19 HA 0.06 0.16 0.34 -0.75 4.35 4.15 1va0A1 LEU 19 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1va0A1 LEU 19 HB3 0.03 0.06 0.02 -0.04 1.64 1.71 1va0A1 LEU 19 HG 0.00 -0.02 0.10 -0.04 1.64 1.68 1va0A1 LEU 19 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1va0A1 LEU 19 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1va0A1 LYS 20 H 0.03 0.06 -0.14 -0.55 8.42 7.81 1va0A1 LYS 20 HA -0.01 0.11 0.35 -0.75 4.32 4.02 1va0A1 LYS 20 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 1va0A1 LYS 20 HB3 0.01 -0.02 0.05 -0.04 1.79 1.80 1va0A1 LYS 20 HG2 -0.03 0.03 -0.18 -0.04 1.46 1.24 1va0A1 LYS 20 HG3 -0.05 0.02 0.00 -0.04 1.46 1.40 1va0A1 LYS 20 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1va0A1 LYS 20 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 1va0A1 LYS 20 HE2 0.04 0.02 -0.09 -0.04 2.99 2.92 1va0A1 LYS 20 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 1va0A1 ALA 21 H 0.04 0.02 -0.25 -0.55 8.40 7.66 1va0A1 ALA 21 HA 0.00 0.05 0.33 -0.75 4.34 3.97 1va0A1 ALA 21 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1va0A1 TYR 22 H 0.15 0.52 -0.28 -0.55 8.29 8.12 1va0A1 TYR 22 HA -0.01 0.05 0.37 -0.75 4.56 4.22 1va0A1 TYR 22 HB2 -0.01 0.03 0.00 -0.04 3.06 3.04 1va0A1 TYR 22 HB3 -0.01 0.07 0.10 -0.04 2.98 3.09 1va0A1 TYR 22 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.02 1va0A1 TYR 22 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 1va0A1 ARG 23 H 0.06 0.55 -0.13 -0.55 8.46 8.38 1va0A1 ARG 23 HA -0.12 0.03 0.38 -0.75 4.34 3.87 1va0A1 ARG 23 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 1va0A1 ARG 23 HB3 -0.08 0.04 0.08 -0.04 1.80 1.81 1va0A1 ARG 23 HG2 -0.04 0.01 0.02 -0.04 1.67 1.62 1va0A1 ARG 23 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1va0A1 ARG 23 HD2 -0.11 0.03 -0.15 -0.04 3.22 2.95 1va0A1 ARG 23 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.05 1va0A1 LEU 24 H -0.10 0.50 -0.16 -0.55 8.37 8.06 1va0A1 LEU 24 HA -0.14 0.04 0.35 -0.75 4.35 3.85 1va0A1 LEU 24 HB2 -0.10 0.07 0.07 -0.04 1.64 1.64 1va0A1 LEU 24 HB3 -0.15 -0.03 -0.06 -0.04 1.64 1.36 1va0A1 LEU 24 HG -0.26 0.09 0.02 -0.04 1.64 1.45 1va0A1 LEU 24 HD13 -0.28 -0.04 -0.14 -0.04 0.93 0.43 1va0A1 LEU 24 HD23 -0.91 -0.00 -0.08 -0.04 0.89 -0.14 1va0A1 LEU 25 H -0.08 0.54 -0.19 -0.55 8.37 8.09 1va0A1 LEU 25 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 1va0A1 LEU 25 HB2 -0.10 0.08 0.08 -0.04 1.64 1.66 1va0A1 LEU 25 HB3 -0.06 0.02 -0.15 -0.04 1.64 1.40 1va0A1 LEU 25 HG 0.00 0.04 -0.03 -0.04 1.64 1.62 1va0A1 LEU 25 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 1va0A1 LEU 25 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1va0A1 LYS 26 H -0.25 0.44 -0.22 -0.55 8.42 7.83 1va0A1 LYS 26 HA -0.15 0.16 0.54 -0.75 4.32 4.11 1va0A1 LYS 26 HB2 -0.27 0.05 0.11 -0.04 1.87 1.72 1va0A1 LYS 26 HB3 -0.18 -0.08 0.08 -0.04 1.79 1.57 1va0A1 LYS 26 HG2 -1.07 0.24 0.08 -0.04 1.46 0.67 1va0A1 LYS 26 HG3 -0.75 -0.14 0.01 -0.04 1.46 0.54 1va0A1 LYS 26 HD2 -0.23 0.20 -0.01 -0.04 1.69 1.61 1va0A1 LYS 26 HD3 -0.32 -0.13 0.02 -0.04 1.68 1.21 1va0A1 LYS 26 HE2 -0.05 -0.14 0.04 -0.04 2.99 2.80 1va0A1 LYS 26 HE3 -0.10 -0.03 0.11 -0.04 2.99 2.93 1va0A1 GLU 27 H -0.03 0.21 -0.40 -0.55 8.60 7.84 1va0A1 GLU 27 HA 0.00 0.22 0.96 -0.75 4.29 4.72 1va0A1 GLU 27 HB2 0.02 0.00 -0.03 -0.04 2.09 2.03 1va0A1 GLU 27 HB3 0.13 0.03 0.00 -0.04 1.99 2.11 1va0A1 GLU 27 HG2 0.33 -0.01 -0.12 -0.04 2.34 2.49 1va0A1 GLU 27 HG3 0.09 0.00 0.09 -0.04 2.34 2.48 1va0A1 ALA 28 H 0.04 0.33 -0.07 -0.55 8.40 8.16 1va0A1 ALA 28 HA -0.38 0.05 0.38 -0.75 4.34 3.64 1va0A1 ALA 28 HB3 0.01 0.02 0.00 -0.04 1.41 1.41 1va0A1 PRO 29 HA -0.13 0.08 0.60 -0.51 4.44 4.49 1va0A1 PRO 29 HB2 -0.15 -0.01 0.10 -0.04 2.28 2.18 1va0A1 PRO 29 HB3 -0.12 0.00 0.18 -0.04 2.02 2.04 1va0A1 PRO 29 HG2 -0.49 0.07 0.23 -0.04 2.03 1.79 1va0A1 PRO 29 HG3 -0.29 -0.03 0.21 -0.04 2.03 1.88 1va0A1 PRO 29 HD2 -1.02 0.10 0.24 -0.04 3.68 2.96 1va0A1 PRO 29 HD3 -0.66 0.15 0.23 -0.04 3.65 3.32 1va0A1 VAL 30 H -0.31 0.21 -0.03 -0.55 8.24 7.56 1va0A1 VAL 30 HA -0.15 0.31 0.82 -0.75 4.13 4.36 1va0A1 VAL 30 HB -0.35 -0.04 0.00 -0.04 2.12 1.69 1va0A1 VAL 30 HG13 -0.22 -0.02 -0.20 -0.04 0.97 0.50 1va0A1 VAL 30 HG23 -0.49 -0.01 -0.21 -0.04 0.95 0.21 1va0A1 VAL 31 H -0.05 0.88 0.27 -0.55 8.24 8.79 1va0A1 VAL 31 HA 0.00 0.18 1.01 -0.75 4.13 4.56 1va0A1 VAL 31 HB 0.04 0.03 0.07 -0.04 2.12 2.22 1va0A1 VAL 31 HG13 0.09 -0.04 -0.21 -0.04 0.97 0.77 1va0A1 VAL 31 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 1va0A1 LEU 32 H 0.00 0.93 0.41 -0.55 8.37 9.16 1va0A1 LEU 32 HA -0.13 0.30 0.90 -0.75 4.35 4.67 1va0A1 LEU 32 HB2 -0.04 -0.10 0.25 -0.04 1.64 1.71 1va0A1 LEU 32 HB3 -0.13 -0.01 0.05 -0.04 1.64 1.51 1va0A1 LEU 32 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 1va0A1 LEU 32 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1va0A1 LEU 32 HD23 -0.44 0.02 -0.18 -0.04 0.89 0.24 1va0A1 TYR 33 H -0.25 0.43 0.21 -0.55 8.29 8.13 1va0A1 TYR 33 HA -0.00 0.33 1.19 -0.75 4.56 5.32 1va0A1 TYR 33 HB2 0.04 -0.01 -0.00 -0.04 3.06 3.05 1va0A1 TYR 33 HB3 0.02 -0.02 -0.14 -0.04 2.98 2.79 1va0A1 TYR 33 HD2 0.07 0.17 -0.21 -0.04 7.15 7.14 1va0A1 TYR 33 HE2 0.08 -0.00 -0.30 -0.04 6.85 6.59 1va0A1 ASP 34 H 0.11 0.33 0.27 -0.55 8.40 8.56 1va0A1 ASP 34 HA -0.18 0.25 0.82 -0.75 4.63 4.76 1va0A1 ASP 34 HB2 0.00 -0.25 0.31 -0.04 2.71 2.73 1va0A1 ASP 34 HB3 -0.06 0.23 0.21 -0.04 2.70 3.04 1va0A1 ARG 35 H 0.17 0.07 0.18 -0.55 8.46 8.34 1va0A1 ARG 35 HA 0.31 0.16 0.35 -0.75 4.34 4.40 1va0A1 ARG 35 HB2 0.26 -0.02 0.13 -0.04 1.90 2.23 1va0A1 ARG 35 HB3 0.12 -0.03 0.14 -0.04 1.80 1.98 1va0A1 ARG 35 HG2 0.06 0.01 -0.10 -0.04 1.67 1.59 1va0A1 ARG 35 HG3 0.05 0.05 0.03 -0.04 1.67 1.76 1va0A1 ARG 35 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1va0A1 ARG 35 HD3 0.10 -0.01 -0.12 -0.04 3.22 3.15 1va0A1 LEU 36 H 0.10 0.01 -0.14 -0.55 8.37 7.80 1va0A1 LEU 36 HA 0.06 0.24 0.58 -0.75 4.35 4.48 1va0A1 LEU 36 HB2 0.06 -0.06 0.10 -0.04 1.64 1.70 1va0A1 LEU 36 HB3 0.05 0.01 0.17 -0.04 1.64 1.83 1va0A1 LEU 36 HG 0.06 -0.10 0.02 -0.04 1.64 1.58 1va0A1 LEU 36 HD13 0.04 -0.00 0.06 -0.04 0.93 0.99 1va0A1 LEU 36 HD23 0.03 0.04 -0.08 -0.04 0.89 0.85 1va0A1 VAL 37 H 0.14 0.39 -0.55 -0.55 8.24 7.67 1va0A1 VAL 37 HA 0.06 0.00 0.52 -0.75 4.13 3.96 1va0A1 VAL 37 HB 0.14 0.14 -0.02 -0.04 2.12 2.34 1va0A1 VAL 37 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 1va0A1 VAL 37 HG23 0.13 -0.04 -0.29 -0.04 0.95 0.71 1va0A1 ASP 38 H 0.02 0.13 0.08 -0.55 8.40 8.08 1va0A1 ASP 38 HA 0.00 0.09 0.41 -0.75 4.63 4.38 1va0A1 ASP 38 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1va0A1 ASP 38 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1va0A1 GLU 39 H -0.02 0.17 0.19 -0.55 8.60 8.39 1va0A1 GLU 39 HA -0.07 0.14 0.34 -0.75 4.29 3.95 1va0A1 GLU 39 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 1va0A1 GLU 39 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 1va0A1 GLU 39 HG2 -0.02 0.03 0.05 -0.04 2.34 2.35 1va0A1 GLU 39 HG3 -0.03 0.07 0.07 -0.04 2.34 2.41 1va0A1 ARG 40 H -0.01 0.08 -0.11 -0.55 8.46 7.86 1va0A1 ARG 40 HA -0.01 0.12 0.46 -0.75 4.34 4.15 1va0A1 ARG 40 HB2 -0.00 0.08 0.08 -0.04 1.90 2.02 1va0A1 ARG 40 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 1va0A1 ARG 40 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 1va0A1 ARG 40 HG3 -0.01 -0.10 0.06 -0.04 1.67 1.57 1va0A1 ARG 40 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 1va0A1 ARG 40 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.21 1va0A1 VAL 41 H -0.01 0.15 -0.37 -0.55 8.24 7.46 1va0A1 VAL 41 HA 0.02 0.09 0.48 -0.75 4.13 3.97 1va0A1 VAL 41 HB -0.00 0.08 0.07 -0.04 2.12 2.22 1va0A1 VAL 41 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 1va0A1 VAL 41 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1va0A1 LEU 42 H -0.06 0.38 -0.12 -0.55 8.37 8.03 1va0A1 LEU 42 HA -0.10 0.03 0.31 -0.75 4.35 3.84 1va0A1 LEU 42 HB2 -0.19 0.05 0.00 -0.04 1.64 1.46 1va0A1 LEU 42 HB3 -0.17 0.07 0.00 -0.04 1.64 1.50 1va0A1 LEU 42 HG -0.34 0.06 -0.07 -0.04 1.64 1.25 1va0A1 LEU 42 HD13 -0.41 -0.01 -0.08 -0.04 0.93 0.39 1va0A1 LEU 42 HD23 -0.88 -0.01 -0.10 -0.04 0.89 -0.14 1va0A1 ALA 43 H -0.05 0.35 -0.33 -0.55 8.40 7.83 1va0A1 ALA 43 HA -0.04 0.07 0.35 -0.75 4.34 3.97 1va0A1 ALA 43 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1va0A1 LEU 44 H -0.01 0.35 -0.60 -0.55 8.37 7.57 1va0A1 LEU 44 HA 0.02 0.02 0.44 -0.75 4.35 4.07 1va0A1 LEU 44 HB2 0.03 0.15 0.04 -0.04 1.64 1.83 1va0A1 LEU 44 HB3 0.07 -0.08 0.05 -0.04 1.64 1.64 1va0A1 LEU 44 HG 0.05 0.24 0.13 -0.04 1.64 2.02 1va0A1 LEU 44 HD13 0.19 -0.05 0.02 -0.04 0.93 1.05 1va0A1 LEU 44 HD23 0.09 -0.03 -0.03 -0.04 0.89 0.87 1va0A1 ALA 45 H -0.04 0.36 -0.32 -0.55 8.40 7.87 1va0A1 ALA 45 HA -0.06 0.25 0.62 -0.75 4.34 4.40 1va0A1 ALA 45 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 1va0A1 PRO 46 HA -0.02 0.12 0.65 -0.51 4.44 4.67 1va0A1 PRO 46 HB2 -0.02 -0.07 0.06 -0.04 2.28 2.21 1va0A1 PRO 46 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1va0A1 PRO 46 HG2 -0.04 0.05 0.01 -0.04 2.03 2.01 1va0A1 PRO 46 HG3 -0.04 0.00 0.13 -0.04 2.03 2.08 1va0A1 PRO 46 HD2 -0.06 0.23 0.34 -0.04 3.68 4.14 1va0A1 PRO 46 HD3 -0.05 0.24 0.28 -0.04 3.65 4.08 1va0A1 GLY 47 H -0.04 0.11 -0.24 -0.55 8.43 7.71 1va0A1 GLY 47 HA2 -0.04 0.02 0.45 -0.51 4.01 3.94 1va0A1 GLY 47 HA3 -0.06 0.22 0.18 -0.51 4.01 3.84 1va0A1 GLU 48 H -0.05 0.55 0.26 -0.55 8.60 8.82 1va0A1 GLU 48 HA -0.00 0.01 0.48 -0.75 4.29 4.02 1va0A1 GLU 48 HB2 0.00 0.01 0.19 -0.04 2.09 2.24 1va0A1 GLU 48 HB3 -0.05 0.02 0.26 -0.04 1.99 2.18 1va0A1 GLU 48 HG2 0.00 -0.01 -0.34 -0.04 2.34 1.95 1va0A1 GLU 48 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1va0A1 LYS 49 H 0.03 0.15 0.21 -0.55 8.42 8.26 1va0A1 LYS 49 HA 0.09 0.22 0.98 -0.75 4.32 4.86 1va0A1 LYS 49 HB2 0.07 -0.05 0.16 -0.04 1.87 2.01 1va0A1 LYS 49 HB3 0.17 -0.09 -0.01 -0.04 1.79 1.83 1va0A1 LYS 49 HG2 0.00 -0.07 -0.07 -0.04 1.46 1.27 1va0A1 LYS 49 HG3 -0.00 0.28 -0.24 -0.04 1.46 1.45 1va0A1 LYS 49 HD2 -0.12 -0.19 -0.04 -0.04 1.69 1.31 1va0A1 LYS 49 HD3 -0.08 0.14 0.03 -0.04 1.68 1.73 1va0A1 LYS 49 HE2 -0.02 0.24 -0.03 -0.04 2.99 3.14 1va0A1 LYS 49 HE3 -0.03 -0.20 0.00 -0.04 2.99 2.73 1va0A1 VAL 50 H 0.04 0.78 0.32 -0.55 8.24 8.84 1va0A1 VAL 50 HA 0.01 0.13 0.97 -0.75 4.13 4.48 1va0A1 VAL 50 HB -0.30 -0.02 0.04 -0.04 2.12 1.81 1va0A1 VAL 50 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.61 1va0A1 VAL 50 HG23 -0.17 0.01 -0.23 -0.04 0.95 0.52 1va0A1 TYR 51 H -0.02 0.15 0.11 -0.55 8.29 7.98 1va0A1 TYR 51 HA -1.26 0.18 0.55 -0.75 4.56 3.27 1va0A1 TYR 51 HB2 -0.23 0.02 0.06 -0.04 3.06 2.87 1va0A1 TYR 51 HB3 -0.16 -0.02 0.16 -0.04 2.98 2.92 1va0A1 TYR 51 HD2 -0.25 0.08 -0.12 -0.04 7.15 6.81 1va0A1 TYR 51 HE2 -0.04 -0.05 -0.20 -0.04 6.85 6.53 1va0A1 VAL 52 H -0.71 0.69 0.15 -0.55 8.24 7.82 1va0A1 VAL 52 HA -0.42 0.11 0.74 -0.75 4.13 3.81 1va0A1 VAL 52 HB -0.25 -0.01 0.03 -0.04 2.12 1.85 1va0A1 VAL 52 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.69 1va0A1 VAL 52 HG23 -0.19 0.03 -0.28 -0.04 0.95 0.47 1va0A1 GLY 53 H -0.85 0.32 0.05 -0.55 8.43 7.40 1va0A1 GLY 53 HA2 -0.25 0.11 0.52 -0.51 4.01 3.88 1va0A1 GLY 53 HA3 -0.41 -0.14 0.43 -0.51 4.01 3.38 1va0A1 LYS 54 H -0.01 0.23 0.27 -0.55 8.42 8.35 1va0A1 LYS 54 HA 0.05 0.18 0.57 -0.75 4.32 4.37 1va0A1 LYS 54 HB2 -0.02 0.04 0.06 -0.04 1.87 1.91 1va0A1 LYS 54 HB3 -0.06 0.20 -0.28 -0.04 1.79 1.60 1va0A1 LYS 54 HG2 -0.04 -0.06 -0.16 -0.04 1.46 1.15 1va0A1 LYS 54 HG3 -0.02 -0.09 -0.49 -0.04 1.46 0.82 1va0A1 LYS 54 HD2 -0.08 0.08 -0.38 -0.04 1.69 1.28 1va0A1 LYS 54 HD3 -0.06 -0.03 -0.22 -0.04 1.68 1.33 1va0A1 LYS 54 HE2 -0.03 -0.10 -0.28 -0.04 2.99 2.54 1va0A1 LYS 54 HE3 -0.04 0.14 -0.77 -0.04 2.99 2.28 1va0A1 GLU 55 H 0.02 0.38 0.15 -0.55 8.60 8.61 1va0A1 GLU 55 HA 0.02 0.11 0.81 -0.75 4.29 4.48 1va0A1 GLU 55 HB2 0.03 0.04 -0.00 -0.04 2.09 2.12 1va0A1 GLU 55 HB3 0.01 0.04 0.18 -0.04 1.99 2.18 1va0A1 GLU 55 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.20 1va0A1 GLU 55 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1va0A1 GLU 56 H -0.01 0.18 -0.03 -0.55 8.60 8.20 1va0A1 GLU 56 HA -0.02 0.04 0.18 -0.75 4.29 3.74 1va0A1 GLU 56 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 1va0A1 GLU 56 HB3 -0.03 -0.09 0.10 -0.04 1.99 1.93 1va0A1 GLU 56 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1va0A1 GLU 56 HG3 -0.01 0.17 -0.05 -0.04 2.34 2.41 1va0A1 LYS 61 HA -0.06 -0.00 0.28 -0.75 4.32 3.79 1va0A1 LYS 61 HB2 -0.06 -0.00 0.05 -0.04 1.87 1.82 1va0A1 LYS 61 HB3 -0.07 -0.17 0.12 -0.04 1.79 1.62 1va0A1 LYS 61 HG2 -0.03 0.05 0.13 -0.04 1.46 1.57 1va0A1 LYS 61 HG3 -0.03 0.06 0.06 -0.04 1.46 1.51 1va0A1 LYS 61 HD2 -0.02 0.07 0.06 -0.04 1.69 1.75 1va0A1 LYS 61 HD3 -0.04 -0.11 0.09 -0.04 1.68 1.59 1va0A1 LYS 61 HE2 -0.02 0.02 0.10 -0.04 2.99 3.05 1va0A1 LYS 61 HE3 -0.03 -0.05 0.31 -0.04 2.99 3.17 1va0A1 GLN 62 H -0.12 0.14 0.08 -0.55 8.47 8.03 1va0A1 GLN 62 HA -0.24 0.22 0.61 -0.75 4.36 4.19 1va0A1 GLN 62 HB2 -0.15 0.01 -0.02 -0.04 2.15 1.94 1va0A1 GLN 62 HB3 -0.19 0.01 0.05 -0.04 2.02 1.85 1va0A1 GLN 62 HG2 -0.26 -0.00 -0.07 -0.04 2.40 2.03 1va0A1 GLN 62 HG3 -0.91 0.00 -0.06 -0.04 2.39 1.38 1va0A1 GLN 62 HE21 0.00 0.08 -0.05 -0.04 6.97 6.97 1va0A1 GLN 62 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.58 1va0A1 GLU 63 H -0.17 0.12 -0.05 -0.55 8.60 7.96 1va0A1 GLU 63 HA -0.30 0.14 0.50 -0.75 4.29 3.88 1va0A1 GLU 63 HB2 -0.03 0.08 0.05 -0.04 2.09 2.16 1va0A1 GLU 63 HB3 -0.06 0.00 0.08 -0.04 1.99 1.97 1va0A1 GLU 63 HG2 -0.07 -0.12 0.03 -0.04 2.34 2.14 1va0A1 GLU 63 HG3 -0.06 0.08 -0.22 -0.04 2.34 2.10 1va0A1 GLU 64 H -0.14 0.06 -0.36 -0.55 8.60 7.61 1va0A1 GLU 64 HA -0.08 0.07 0.33 -0.75 4.29 3.86 1va0A1 GLU 64 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 1va0A1 GLU 64 HB3 -0.10 0.28 0.06 -0.04 1.99 2.19 1va0A1 GLU 64 HG2 -0.06 -0.01 -0.17 -0.04 2.34 2.05 1va0A1 GLU 64 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 1va0A1 ILE 65 H -0.19 0.27 -0.23 -0.55 8.25 7.55 1va0A1 ILE 65 HA -0.13 0.06 0.34 -0.75 4.18 3.69 1va0A1 ILE 65 HB -0.24 -0.00 0.11 -0.04 1.89 1.72 1va0A1 ILE 65 HG12 -0.19 -0.04 -0.14 -0.04 1.49 1.08 1va0A1 ILE 65 HG13 -0.15 0.14 0.01 -0.04 1.21 1.17 1va0A1 ILE 65 HG23 -0.09 -0.00 -0.23 -0.04 0.93 0.57 1va0A1 ILE 65 HD13 -0.14 -0.02 -0.31 -0.04 0.88 0.36 1va0A1 HIS 66 H -0.35 0.38 -0.40 -0.55 8.41 7.50 1va0A1 HIS 66 HA -0.44 0.02 0.33 -0.75 4.63 3.79 1va0A1 HIS 66 HB2 -0.81 0.09 0.19 -0.04 3.26 2.69 1va0A1 HIS 66 HB3 -2.88 0.01 -0.02 -0.04 3.20 0.26 1va0A1 HIS 66 HD2 -0.23 -0.03 -0.11 -0.04 6.97 6.56 1va0A1 HIS 66 HE1 0.01 -0.08 -0.12 -0.04 7.75 7.52 1va0A1 ARG 67 H -0.21 0.53 -0.12 -0.55 8.46 8.12 1va0A1 ARG 67 HA -0.00 0.04 0.38 -0.75 4.34 4.00 1va0A1 ARG 67 HB2 -0.05 0.07 0.15 -0.04 1.90 2.02 1va0A1 ARG 67 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 1va0A1 ARG 67 HG2 -0.04 0.08 0.05 -0.04 1.67 1.72 1va0A1 ARG 67 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.59 1va0A1 ARG 67 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 1va0A1 ARG 67 HD3 0.18 0.01 -0.03 -0.04 3.22 3.33 1va0A1 LEU 68 H -0.06 0.54 -0.20 -0.55 8.37 8.10 1va0A1 LEU 68 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1va0A1 LEU 68 HB2 -0.04 0.12 0.15 -0.04 1.64 1.83 1va0A1 LEU 68 HB3 0.04 -0.00 -0.10 -0.04 1.64 1.53 1va0A1 LEU 68 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1va0A1 LEU 68 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1va0A1 LEU 68 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 1va0A1 LEU 69 H -0.02 0.53 -0.15 -0.55 8.37 8.18 1va0A1 LEU 69 HA 0.07 0.00 0.38 -0.75 4.35 4.05 1va0A1 LEU 69 HB2 -0.00 0.16 0.14 -0.04 1.64 1.90 1va0A1 LEU 69 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1va0A1 LEU 69 HG -0.03 0.24 0.00 -0.04 1.64 1.81 1va0A1 LEU 69 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1va0A1 LEU 69 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1va0A1 LEU 70 H 0.05 0.46 -0.23 -0.55 8.37 8.11 1va0A1 LEU 70 HA 0.09 0.07 0.37 -0.75 4.35 4.13 1va0A1 LEU 70 HB2 0.28 -0.01 0.05 -0.04 1.64 1.91 1va0A1 LEU 70 HB3 0.08 0.09 0.14 -0.04 1.64 1.91 1va0A1 LEU 70 HG 0.03 0.00 -0.16 -0.04 1.64 1.47 1va0A1 LEU 70 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1va0A1 LEU 70 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.65 1va0A1 ARG 71 H 0.02 0.49 -0.15 -0.55 8.46 8.27 1va0A1 ARG 71 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1va0A1 ARG 71 HB2 -0.04 0.00 0.11 -0.04 1.90 1.93 1va0A1 ARG 71 HB3 -0.10 0.07 0.17 -0.04 1.80 1.90 1va0A1 ARG 71 HG2 -0.23 0.03 -0.23 -0.04 1.67 1.20 1va0A1 ARG 71 HG3 -0.09 -0.03 0.00 -0.04 1.67 1.51 1va0A1 ARG 71 HD2 -0.09 -0.05 -0.03 -0.04 3.22 3.01 1va0A1 ARG 71 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.05 1va0A1 HIS 72 H 0.10 0.52 -0.13 -0.55 8.41 8.35 1va0A1 HIS 72 HA 0.12 0.03 0.43 -0.75 4.63 4.45 1va0A1 HIS 72 HB2 0.03 0.07 0.07 -0.04 3.26 3.39 1va0A1 HIS 72 HB3 0.05 -0.02 -0.10 -0.04 3.20 3.09 1va0A1 HIS 72 HD2 -0.01 0.16 -0.04 -0.04 6.97 7.04 1va0A1 HIS 72 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.65 1va0A1 ALA 73 H 0.14 0.53 -0.20 -0.55 8.40 8.32 1va0A1 ALA 73 HA 0.14 -0.04 0.21 -0.75 4.34 3.90 1va0A1 ALA 73 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 1va0A1 ARG 74 H 0.05 0.36 -0.36 -0.55 8.46 7.96 1va0A1 ARG 74 HA 0.03 0.23 0.51 -0.75 4.34 4.36 1va0A1 ARG 74 HB2 0.00 0.07 0.12 -0.04 1.90 2.05 1va0A1 ARG 74 HB3 -0.00 -0.13 0.05 -0.04 1.80 1.68 1va0A1 ARG 74 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 1va0A1 ARG 74 HG3 0.03 0.06 0.02 -0.04 1.67 1.75 1va0A1 ARG 74 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.10 1va0A1 ARG 74 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 1va0A1 ALA 75 H 0.02 0.33 -0.42 -0.55 8.40 7.79 1va0A1 ALA 75 HA -0.13 0.09 0.73 -0.75 4.34 4.28 1va0A1 ALA 75 HB3 -0.21 -0.03 0.10 -0.04 1.41 1.22 1va0A1 HIS 76 H 0.06 0.51 -0.33 -0.55 8.41 8.11 1va0A1 HIS 76 HA -0.01 0.09 0.84 -0.75 4.63 4.80 1va0A1 HIS 76 HB2 -0.02 0.05 -0.17 -0.04 3.26 3.08 1va0A1 HIS 76 HB3 -0.09 -0.05 0.12 -0.04 3.20 3.14 1va0A1 HIS 76 HD2 -0.05 -0.05 0.05 -0.04 6.97 6.88 1va0A1 HIS 76 HE1 0.12 -0.09 -0.07 -0.04 7.75 7.66 1va0A1 PRO 77 HA 0.11 0.07 0.53 -0.51 4.44 4.64 1va0A1 PRO 77 HB2 0.21 0.00 0.10 -0.04 2.28 2.55 1va0A1 PRO 77 HB3 0.15 -0.04 0.12 -0.04 2.02 2.22 1va0A1 PRO 77 HG2 0.07 -0.00 0.11 -0.04 2.03 2.17 1va0A1 PRO 77 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 1va0A1 PRO 77 HD2 0.05 0.10 0.28 -0.04 3.68 4.06 1va0A1 PRO 77 HD3 0.05 0.15 0.22 -0.04 3.65 4.03 1va0A1 PHE 78 H -0.02 0.25 0.01 -0.55 8.34 8.03 1va0A1 PHE 78 HA 0.10 0.37 0.47 -0.75 4.62 4.80 1va0A1 PHE 78 HB2 0.27 0.02 0.10 -0.04 3.15 3.50 1va0A1 PHE 78 HB3 0.17 -0.00 -0.19 -0.04 3.06 3.00 1va0A1 PHE 78 HD2 0.18 0.02 -0.22 -0.04 7.28 7.22 1va0A1 PHE 78 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.21 1va0A1 PHE 78 HZ -0.05 0.01 -0.32 -0.04 7.32 6.92 1va0A1 VAL 79 H 0.31 0.58 0.36 -0.55 8.24 8.94 1va0A1 VAL 79 HA -0.13 0.13 0.74 -0.75 4.13 4.12 1va0A1 VAL 79 HB -0.04 0.01 0.02 -0.04 2.12 2.06 1va0A1 VAL 79 HG13 -0.02 0.01 -0.36 -0.04 0.97 0.56 1va0A1 VAL 79 HG23 0.09 -0.01 -0.25 -0.04 0.95 0.74 1va0A1 VAL 80 H 0.04 0.62 0.34 -0.55 8.24 8.69 1va0A1 VAL 80 HA 0.23 0.16 1.07 -0.75 4.13 4.83 1va0A1 VAL 80 HB 0.07 0.06 0.15 -0.04 2.12 2.36 1va0A1 VAL 80 HG13 0.08 -0.03 -0.26 -0.04 0.97 0.72 1va0A1 VAL 80 HG23 0.19 -0.00 -0.20 -0.04 0.95 0.90 1va0A1 ARG 81 H 0.12 0.78 0.31 -0.55 8.46 9.11 1va0A1 ARG 81 HA 0.03 0.27 0.93 -0.75 4.34 4.82 1va0A1 ARG 81 HB2 0.04 0.03 0.01 -0.04 1.90 1.93 1va0A1 ARG 81 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 1va0A1 ARG 81 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.57 1va0A1 ARG 81 HG3 0.04 -0.15 -0.04 -0.04 1.67 1.48 1va0A1 ARG 81 HD2 0.02 0.06 -0.34 -0.04 3.22 2.92 1va0A1 ARG 81 HD3 -0.01 0.14 0.06 -0.04 3.22 3.37 1va0A1 LEU 82 H 0.07 0.54 0.13 -0.55 8.37 8.57 1va0A1 LEU 82 HA 0.07 0.20 0.81 -0.75 4.35 4.67 1va0A1 LEU 82 HB2 0.08 0.02 -0.11 -0.04 1.64 1.59 1va0A1 LEU 82 HB3 0.13 -0.06 0.00 -0.04 1.64 1.67 1va0A1 LEU 82 HG 0.07 -0.08 -0.22 -0.04 1.64 1.37 1va0A1 LEU 82 HD13 0.05 0.04 -0.19 -0.04 0.93 0.80 1va0A1 LEU 82 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 1va0A1 LYS 83 H 0.06 0.72 0.34 -0.55 8.42 8.99 1va0A1 LYS 83 HA 0.07 0.04 0.87 -0.75 4.32 4.54 1va0A1 LYS 83 HB2 0.05 -0.02 -0.13 -0.04 1.87 1.73 1va0A1 LYS 83 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1va0A1 LYS 83 HG2 0.03 0.05 -0.19 -0.04 1.46 1.31 1va0A1 LYS 83 HG3 0.04 0.08 -0.39 -0.04 1.46 1.15 1va0A1 LYS 83 HD2 0.03 0.00 -0.11 -0.04 1.69 1.58 1va0A1 LYS 83 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 1va0A1 LYS 83 HE2 0.03 -0.17 -0.15 -0.04 2.99 2.66 1va0A1 LYS 83 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1va0A1 GLY 84 H 0.07 0.03 -0.02 -0.55 8.43 7.97 1va0A1 GLY 84 HA2 0.05 0.10 0.39 -0.51 4.01 4.05 1va0A1 GLY 84 HA3 0.06 0.10 0.21 -0.51 4.01 3.86 1va0A1 GLY 85 H 0.05 0.72 0.11 -0.55 8.43 8.76 1va0A1 GLY 85 HA2 0.05 0.18 0.08 -0.51 4.01 3.80 1va0A1 GLY 85 HA3 0.06 -0.17 0.33 -0.51 4.01 3.73 1va0A1 ASP 86 H 0.08 0.08 0.15 -0.55 8.40 8.15 1va0A1 ASP 86 HA 0.05 0.14 0.74 -0.75 4.63 4.80 1va0A1 ASP 86 HB2 0.05 0.12 -0.06 -0.04 2.71 2.79 1va0A1 ASP 86 HB3 0.07 -0.05 0.10 -0.04 2.70 2.78 1va0A1 PRO 87 HA 0.05 0.16 0.28 -0.51 4.44 4.41 1va0A1 PRO 87 HB2 0.04 0.00 -0.18 -0.04 2.28 2.10 1va0A1 PRO 87 HB3 0.05 0.14 -0.30 -0.04 2.02 1.87 1va0A1 PRO 87 HG2 0.03 -0.05 -0.15 -0.04 2.03 1.82 1va0A1 PRO 87 HG3 0.05 0.27 -0.21 -0.04 2.03 2.09 1va0A1 PRO 87 HD2 0.04 -0.07 0.13 -0.04 3.68 3.75 1va0A1 PRO 87 HD3 0.05 0.21 0.09 -0.04 3.65 3.95 1va0A1 MET 88 H 0.02 0.08 -0.38 -0.55 8.47 7.64 1va0A1 MET 88 HA -0.00 0.10 0.65 -0.75 4.52 4.51 1va0A1 MET 88 HB2 0.00 0.02 -0.03 -0.04 2.15 2.09 1va0A1 MET 88 HB3 -0.01 0.02 0.08 -0.04 2.03 2.07 1va0A1 MET 88 HG2 0.02 -0.01 -0.13 -0.04 2.63 2.46 1va0A1 MET 88 HG3 0.01 0.07 -0.07 -0.04 2.56 2.52 1va0A1 MET 88 HE3 0.00 0.01 -0.13 -0.04 2.10 1.94 1va0A1 VAL 89 H 0.01 0.43 -0.26 -0.55 8.24 7.86 1va0A1 VAL 89 HA -0.25 0.17 0.90 -0.75 4.13 4.20 1va0A1 VAL 89 HB -0.43 0.02 -0.02 -0.04 2.12 1.65 1va0A1 VAL 89 HG13 -0.11 0.01 -0.12 -0.04 0.97 0.71 1va0A1 VAL 89 HG23 0.11 -0.01 -0.00 -0.04 0.95 1.00 1va0A1 PHE 90 H -0.50 0.16 0.10 -0.55 8.34 7.54 1va0A1 PHE 90 HA 0.01 0.00 0.33 -0.75 4.62 4.21 1va0A1 PHE 90 HB2 0.02 0.19 -0.14 -0.04 3.15 3.18 1va0A1 PHE 90 HB3 0.01 0.01 0.17 -0.04 3.06 3.20 1va0A1 PHE 90 HD2 0.00 0.02 -0.12 -0.04 7.28 7.14 1va0A1 PHE 90 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.23 1va0A1 PHE 90 HZ -0.04 0.24 -0.42 -0.04 7.32 7.06 1va0A1 GLY 91 H 0.03 -0.12 -0.20 -0.55 8.43 7.59 1va0A1 GLY 91 HA2 0.07 0.20 0.70 -0.51 4.01 4.46 1va0A1 GLY 91 HA3 0.06 0.15 0.25 -0.51 4.01 3.97 1va0A1 ARG 92 H 0.02 0.01 0.06 -0.55 8.46 7.99 1va0A1 ARG 92 HA 0.02 -0.02 0.31 -0.75 4.34 3.90 1va0A1 ARG 92 HB2 0.01 0.30 0.07 -0.04 1.90 2.24 1va0A1 ARG 92 HB3 0.03 -0.03 0.15 -0.04 1.80 1.90 1va0A1 ARG 92 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.56 1va0A1 ARG 92 HG3 0.02 -0.01 -0.45 -0.04 1.67 1.19 1va0A1 ARG 92 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1va0A1 ARG 92 HD3 -0.03 0.07 -0.11 -0.04 3.22 3.11 1va0A1 GLY 93 H 0.02 0.05 -0.37 -0.55 8.43 7.59 1va0A1 GLY 93 HA2 0.03 0.14 0.30 -0.51 4.01 3.97 1va0A1 GLY 93 HA3 0.02 0.33 0.23 -0.51 4.01 4.08 1va0A1 GLY 94 H 0.01 0.01 -0.23 -0.55 8.43 7.67 1va0A1 GLY 94 HA2 0.01 0.13 0.38 -0.51 4.01 4.02 1va0A1 GLY 94 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 1va0A1 GLU 95 H 0.05 0.07 -0.31 -0.55 8.60 7.87 1va0A1 GLU 95 HA 0.08 0.07 0.42 -0.75 4.29 4.11 1va0A1 GLU 95 HB2 0.15 0.16 0.11 -0.04 2.09 2.46 1va0A1 GLU 95 HB3 0.27 0.03 -0.02 -0.04 1.99 2.23 1va0A1 GLU 95 HG2 0.08 0.05 0.00 -0.04 2.34 2.44 1va0A1 GLU 95 HG3 0.06 -0.12 0.02 -0.04 2.34 2.25 1va0A1 GLU 96 H 0.09 0.37 -0.16 -0.55 8.60 8.36 1va0A1 GLU 96 HA -0.17 0.04 0.38 -0.75 4.29 3.78 1va0A1 GLU 96 HB2 0.04 0.05 0.11 -0.04 2.09 2.25 1va0A1 GLU 96 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 1va0A1 GLU 96 HG2 0.19 -0.02 -0.05 -0.04 2.34 2.41 1va0A1 GLU 96 HG3 0.12 0.10 0.02 -0.04 2.34 2.54 1va0A1 VAL 97 H 0.02 0.56 -0.12 -0.55 8.24 8.15 1va0A1 VAL 97 HA 0.01 0.08 0.33 -0.75 4.13 3.80 1va0A1 VAL 97 HB 0.01 0.03 0.10 -0.04 2.12 2.22 1va0A1 VAL 97 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 1va0A1 VAL 97 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1va0A1 LEU 98 H 0.02 0.48 -0.23 -0.55 8.37 8.09 1va0A1 LEU 98 HA 0.00 0.01 0.38 -0.75 4.35 3.99 1va0A1 LEU 98 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 1va0A1 LEU 98 HB3 0.04 0.04 0.17 -0.04 1.64 1.86 1va0A1 LEU 98 HG 0.03 0.01 -0.15 -0.04 1.64 1.49 1va0A1 LEU 98 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1va0A1 LEU 98 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1va0A1 PHE 99 H 0.03 0.60 -0.08 -0.55 8.34 8.33 1va0A1 PHE 99 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 1va0A1 PHE 99 HB2 -0.53 -0.06 0.10 -0.04 3.15 2.61 1va0A1 PHE 99 HB3 -0.62 0.13 0.15 -0.04 3.06 2.68 1va0A1 PHE 99 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.04 1va0A1 PHE 99 HE2 -0.12 0.02 -0.10 -0.04 7.38 7.14 1va0A1 PHE 99 HZ -0.37 0.00 -0.14 -0.04 7.32 6.78 1va0A1 LEU 100 H 0.09 0.48 -0.22 -0.55 8.37 8.19 1va0A1 LEU 100 HA 0.05 0.04 0.37 -0.75 4.35 4.06 1va0A1 LEU 100 HB2 0.04 0.04 0.11 -0.04 1.64 1.78 1va0A1 LEU 100 HB3 0.04 0.09 -0.07 -0.04 1.64 1.66 1va0A1 LEU 100 HG 0.14 0.04 0.02 -0.04 1.64 1.79 1va0A1 LEU 100 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1va0A1 LEU 100 HD23 0.13 0.00 -0.14 -0.04 0.89 0.84 1va0A1 LEU 101 H -0.01 0.58 -0.06 -0.55 8.37 8.34 1va0A1 LEU 101 HA -0.03 0.13 0.41 -0.75 4.35 4.11 1va0A1 LEU 101 HB2 -0.02 0.05 0.17 -0.04 1.64 1.79 1va0A1 LEU 101 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.52 1va0A1 LEU 101 HG -0.01 0.20 0.10 -0.04 1.64 1.89 1va0A1 LEU 101 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 1va0A1 LEU 101 HD23 -0.02 0.04 0.03 -0.04 0.89 0.90 1va0A1 ARG 102 H -0.07 0.56 -0.20 -0.55 8.46 8.20 1va0A1 ARG 102 HA -0.13 -0.02 0.41 -0.75 4.34 3.85 1va0A1 ARG 102 HB2 -0.17 0.15 0.14 -0.04 1.90 1.97 1va0A1 ARG 102 HB3 -0.27 -0.08 0.05 -0.04 1.80 1.46 1va0A1 ARG 102 HG2 -0.09 -0.07 0.04 -0.04 1.67 1.51 1va0A1 ARG 102 HG3 -0.06 0.07 0.06 -0.04 1.67 1.70 1va0A1 ARG 102 HD2 -0.01 -0.02 -0.21 -0.04 3.22 2.94 1va0A1 ARG 102 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.06 1va0A1 HIS 103 H -0.07 0.35 -0.51 -0.55 8.41 7.63 1va0A1 HIS 103 HA -0.16 0.11 0.84 -0.75 4.63 4.67 1va0A1 HIS 103 HB2 -0.26 0.07 0.12 -0.04 3.26 3.15 1va0A1 HIS 103 HB3 -0.14 -0.02 0.17 -0.04 3.20 3.16 1va0A1 HIS 103 HD2 -0.13 -0.01 0.00 -0.04 6.97 6.79 1va0A1 HIS 103 HE1 -0.72 -0.11 -0.05 -0.04 7.75 6.83 1va0A1 GLY 104 H -0.07 0.43 -0.39 -0.55 8.43 7.86 1va0A1 GLY 104 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 1va0A1 GLY 104 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.84 1va0A1 VAL 105 H 0.00 0.48 -0.19 -0.55 8.24 7.98 1va0A1 VAL 105 HA 0.01 0.26 0.74 -0.75 4.13 4.38 1va0A1 VAL 105 HB 0.03 -0.18 0.00 -0.04 2.12 1.92 1va0A1 VAL 105 HG13 0.03 0.11 -0.10 -0.04 0.97 0.97 1va0A1 VAL 105 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 1va0A1 PRO 106 HA -0.03 -0.01 0.45 -0.51 4.44 4.33 1va0A1 PRO 106 HB2 -0.06 -0.05 0.01 -0.04 2.28 2.13 1va0A1 PRO 106 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 1va0A1 PRO 106 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1va0A1 PRO 106 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1va0A1 PRO 106 HD2 0.00 0.28 0.01 -0.04 3.68 3.93 1va0A1 PRO 106 HD3 -0.00 0.32 0.26 -0.04 3.65 4.19 1va0A1 VAL 107 H -0.05 0.17 0.23 -0.55 8.24 8.04 1va0A1 VAL 107 HA -0.10 0.35 1.06 -0.75 4.13 4.69 1va0A1 VAL 107 HB -0.03 -0.09 0.05 -0.04 2.12 2.01 1va0A1 VAL 107 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1va0A1 VAL 107 HG23 -0.01 0.08 -0.20 -0.04 0.95 0.78 1va0A1 GLU 108 H -0.17 0.68 0.38 -0.55 8.60 8.95 1va0A1 GLU 108 HA -0.04 0.13 0.91 -0.75 4.29 4.54 1va0A1 GLU 108 HB2 -0.19 0.04 -0.09 -0.04 2.09 1.81 1va0A1 GLU 108 HB3 -0.25 -0.02 0.07 -0.04 1.99 1.76 1va0A1 GLU 108 HG2 0.10 0.03 -0.26 -0.04 2.34 2.16 1va0A1 GLU 108 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1va0A1 VAL 109 H 0.01 0.17 0.14 -0.55 8.24 8.01 1va0A1 VAL 109 HA 0.05 0.18 0.89 -0.75 4.13 4.50 1va0A1 VAL 109 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1va0A1 VAL 109 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 1va0A1 VAL 109 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1va0A1 VAL 110 H 0.07 0.83 0.32 -0.55 8.24 8.92 1va0A1 VAL 110 HA 0.05 0.19 0.97 -0.75 4.13 4.58 1va0A1 VAL 110 HB 0.07 -0.07 0.20 -0.04 2.12 2.28 1va0A1 VAL 110 HG13 0.03 0.03 -0.05 -0.04 0.97 0.94 1va0A1 VAL 110 HG23 0.11 0.03 -0.24 -0.04 0.95 0.81 1va0A1 PRO 111 HA 0.04 -0.07 0.45 -0.51 4.44 4.35 1va0A1 PRO 111 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1va0A1 PRO 111 HB3 0.03 -0.01 0.12 -0.04 2.02 2.13 1va0A1 PRO 111 HG2 0.02 0.06 0.06 -0.04 2.03 2.14 1va0A1 PRO 111 HG3 0.03 0.01 0.02 -0.04 2.03 2.04 1va0A1 PRO 111 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1va0A1 PRO 111 HD3 0.03 0.35 0.08 -0.04 3.65 4.08 1va0A1 GLY 112 H 0.04 0.07 0.24 -0.55 8.43 8.23 1va0A1 GLY 112 HA2 0.03 0.22 0.76 -0.51 4.01 4.51 1va0A1 GLY 112 HA3 0.04 0.16 0.31 -0.51 4.01 4.01 1va0A1 VAL 113 H 0.03 0.30 0.06 -0.55 8.24 8.07 1va0A1 VAL 113 HA 0.03 0.08 0.60 -0.75 4.13 4.08 1va0A1 VAL 113 HB 0.02 -0.00 0.21 -0.04 2.12 2.30 1va0A1 VAL 113 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1va0A1 VAL 113 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 1va0A1 THR 114 H 0.05 0.21 0.10 -0.55 8.28 8.08 1va0A1 THR 114 HA 0.06 -0.05 0.39 -0.75 4.39 4.04 1va0A1 THR 114 HB 0.09 0.07 0.09 -0.04 4.32 4.53 1va0A1 THR 114 HG23 0.08 0.01 0.01 -0.04 1.22 1.27 1va0A1 SER 115 H 0.06 0.16 0.14 -0.55 8.46 8.28 1va0A1 SER 115 HA 0.02 0.15 0.39 -0.75 4.49 4.29 1va0A1 SER 115 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 1va0A1 SER 115 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 1va0A1 LEU 116 H 0.05 0.03 -0.37 -0.55 8.37 7.53 1va0A1 LEU 116 HA -0.03 0.07 0.30 -0.75 4.35 3.93 1va0A1 LEU 116 HB2 0.05 0.00 -0.13 -0.04 1.64 1.53 1va0A1 LEU 116 HB3 -0.00 0.08 -0.06 -0.04 1.64 1.62 1va0A1 LEU 116 HG 0.12 -0.12 -0.03 -0.04 1.64 1.58 1va0A1 LEU 116 HD13 0.33 0.01 -0.07 -0.04 0.93 1.16 1va0A1 LEU 116 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1va0A1 LEU 117 H -0.00 0.45 -0.54 -0.55 8.37 7.73 1va0A1 LEU 117 HA -0.08 0.19 0.73 -0.75 4.35 4.43 1va0A1 LEU 117 HB2 -0.00 0.12 0.00 -0.04 1.64 1.72 1va0A1 LEU 117 HB3 -0.03 0.02 0.12 -0.04 1.64 1.70 1va0A1 LEU 117 HG -0.02 -0.12 -0.18 -0.04 1.64 1.27 1va0A1 LEU 117 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1va0A1 LEU 117 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.71 1va0A1 ALA 118 H -0.02 0.47 -0.33 -0.55 8.40 7.98 1va0A1 ALA 118 HA -0.01 0.11 0.37 -0.75 4.34 4.05 1va0A1 ALA 118 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 1va0A1 SER 119 H -0.04 0.12 -0.28 -0.55 8.46 7.71 1va0A1 SER 119 HA -0.02 0.15 0.50 -0.75 4.49 4.37 1va0A1 SER 119 HB2 -0.04 0.06 0.04 -0.04 3.95 3.98 1va0A1 SER 119 HB3 -0.04 -0.03 0.00 -0.04 3.93 3.83 1va0A1 GLY 120 H -0.03 0.25 -0.41 -0.55 8.43 7.69 1va0A1 GLY 120 HA2 -0.03 0.02 0.22 -0.51 4.01 3.72 1va0A1 GLY 120 HA3 -0.02 0.07 0.32 -0.51 4.01 3.88 1va0A1 LEU 121 H -0.06 -0.08 -0.51 -0.55 8.37 7.17 1va0A1 LEU 121 HA -0.06 0.24 0.74 -0.75 4.35 4.52 1va0A1 LEU 121 HB2 -0.10 -0.10 -0.18 -0.04 1.64 1.22 1va0A1 LEU 121 HB3 -0.11 0.10 -0.10 -0.04 1.64 1.49 1va0A1 LEU 121 HG -0.06 0.01 -0.20 -0.04 1.64 1.35 1va0A1 LEU 121 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.66 1va0A1 LEU 121 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 1va0A1 PRO 122 HA -0.05 -0.01 0.50 -0.51 4.44 4.37 1va0A1 PRO 122 HB2 -0.01 0.15 -0.02 -0.04 2.28 2.35 1va0A1 PRO 122 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1va0A1 PRO 122 HG2 -0.14 0.03 0.05 -0.04 2.03 1.93 1va0A1 PRO 122 HG3 -0.16 0.04 0.03 -0.04 2.03 1.90 1va0A1 PRO 122 HD2 -0.09 0.08 0.14 -0.04 3.68 3.76 1va0A1 PRO 122 HD3 -0.06 0.18 0.11 -0.04 3.65 3.84 1va0A1 LEU 123 H -0.10 0.10 0.16 -0.55 8.37 7.97 1va0A1 LEU 123 HA -0.12 0.14 0.55 -0.75 4.35 4.16 1va0A1 LEU 123 HB2 -0.42 -0.04 -0.03 -0.04 1.64 1.11 1va0A1 LEU 123 HB3 -0.45 -0.02 -0.04 -0.04 1.64 1.09 1va0A1 LEU 123 HG -0.26 0.10 -0.03 -0.04 1.64 1.41 1va0A1 LEU 123 HD13 -0.67 0.02 -0.09 -0.04 0.93 0.15 1va0A1 LEU 123 HD23 -0.19 0.01 -0.23 -0.04 0.89 0.44 1va0A1 THR 124 H 0.01 0.10 -0.01 -0.55 8.28 7.84 1va0A1 THR 124 HA 0.10 0.21 0.73 -0.75 4.39 4.67 1va0A1 THR 124 HB 0.10 0.09 -0.05 -0.04 4.32 4.43 1va0A1 THR 124 HG23 0.18 -0.02 -0.36 -0.04 1.22 0.98 1va0A1 HIS 125 H 0.12 0.53 0.22 -0.55 8.41 8.73 1va0A1 HIS 125 HA 0.02 0.05 0.51 -0.75 4.63 4.45 1va0A1 HIS 125 HB2 0.00 0.15 -0.29 -0.04 3.26 3.08 1va0A1 HIS 125 HB3 0.01 -0.08 -0.11 -0.04 3.20 2.98 1va0A1 HIS 125 HD2 0.01 0.00 -0.11 -0.04 6.97 6.83 1va0A1 HIS 125 HE1 0.01 -0.01 0.02 -0.04 7.75 7.74 1va0A1 ARG 126 H -0.44 0.16 0.11 -0.55 8.46 7.73 1va0A1 ARG 126 HA -0.11 -0.00 0.36 -0.75 4.34 3.83 1va0A1 ARG 126 HB2 -0.22 0.02 0.15 -0.04 1.90 1.80 1va0A1 ARG 126 HB3 -0.34 0.04 0.08 -0.04 1.80 1.54 1va0A1 ARG 126 HG2 -0.09 0.03 -0.08 -0.04 1.67 1.49 1va0A1 ARG 126 HG3 -0.08 -0.01 0.06 -0.04 1.67 1.59 1va0A1 ARG 126 HD2 -0.07 0.00 0.01 -0.04 3.22 3.12 1va0A1 ARG 126 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 1va0A1 GLY 127 H -0.06 0.10 0.13 -0.55 8.43 8.05 1va0A1 GLY 127 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.83 1va0A1 GLY 127 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 1va0A1 LEU 128 H 0.03 0.55 -0.54 -0.55 8.37 7.86 1va0A1 LEU 128 HA 0.05 0.20 1.00 -0.75 4.35 4.85 1va0A1 LEU 128 HB2 0.14 0.01 -0.03 -0.04 1.64 1.72 1va0A1 LEU 128 HB3 0.08 -0.12 -0.11 -0.04 1.64 1.44 1va0A1 LEU 128 HG 0.17 0.14 -0.18 -0.04 1.64 1.73 1va0A1 LEU 128 HD13 0.12 -0.02 -0.25 -0.04 0.93 0.74 1va0A1 LEU 128 HD23 0.06 0.01 -0.13 -0.04 0.89 0.79 1va0A1 ALA 129 H 0.10 0.48 0.17 -0.55 8.40 8.60 1va0A1 ALA 129 HA 0.20 0.12 0.74 -0.75 4.34 4.65 1va0A1 ALA 129 HB3 0.09 0.06 0.01 -0.04 1.41 1.53 1va0A1 HIS 130 H 0.63 0.21 0.14 -0.55 8.41 8.86 1va0A1 HIS 130 HA 0.03 0.13 0.80 -0.75 4.63 4.84 1va0A1 HIS 130 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 1va0A1 HIS 130 HB3 0.01 -0.02 0.01 -0.04 3.20 3.15 1va0A1 HIS 130 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1va0A1 HIS 130 HE1 0.00 0.07 0.04 -0.04 7.75 7.82 1va0A1 GLY 131 H -0.01 0.30 0.03 -0.55 8.43 8.21 1va0A1 GLY 131 HA2 0.04 0.06 0.32 -0.51 4.01 3.91 1va0A1 GLY 131 HA3 -0.16 0.08 0.39 -0.51 4.01 3.81 1va0A1 PHE 132 H -0.30 0.25 0.21 -0.55 8.34 7.94 1va0A1 PHE 132 HA -0.03 0.22 0.80 -0.75 4.62 4.85 1va0A1 PHE 132 HB2 -0.02 0.09 0.08 -0.04 3.15 3.26 1va0A1 PHE 132 HB3 -0.02 0.10 -0.22 -0.04 3.06 2.88 1va0A1 PHE 132 HD2 -0.00 0.05 -0.29 -0.04 7.28 7.00 1va0A1 PHE 132 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 1va0A1 PHE 132 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.17 1va0A1 ALA 133 H 0.19 0.61 0.43 -0.55 8.40 9.08 1va0A1 ALA 133 HA -0.02 0.14 0.91 -0.75 4.34 4.61 1va0A1 ALA 133 HB3 0.24 0.02 0.07 -0.04 1.41 1.70 1va0A1 ALA 134 H 0.15 0.25 0.21 -0.55 8.40 8.46 1va0A1 ALA 134 HA 0.03 0.37 1.07 -0.75 4.34 5.06 1va0A1 ALA 134 HB3 0.28 -0.02 -0.00 -0.04 1.41 1.62 1va0A1 VAL 135 H -0.20 0.66 0.43 -0.55 8.24 8.58 1va0A1 VAL 135 HA 0.01 0.10 0.79 -0.75 4.13 4.27 1va0A1 VAL 135 HB -1.18 0.03 -0.24 -0.04 2.12 0.69 1va0A1 VAL 135 HG13 -0.29 0.02 -0.20 -0.04 0.97 0.45 1va0A1 VAL 135 HG23 -0.32 0.04 0.02 -0.04 0.95 0.65 1va0A1 SER 136 H 0.00 0.18 0.15 -0.55 8.46 8.25 1va0A1 SER 136 HA -0.23 0.25 1.05 -0.75 4.49 4.81 1va0A1 SER 136 HB2 -0.14 -0.06 0.00 -0.04 3.95 3.71 1va0A1 SER 136 HB3 0.09 -0.00 0.02 -0.04 3.93 4.00 1va0A1 GLY 137 H -0.04 0.54 0.13 -0.55 8.43 8.52 1va0A1 GLY 137 HA2 0.03 0.08 0.52 -0.51 4.01 4.14 1va0A1 GLY 137 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1va0A1 VAL 138 H -0.06 0.01 -0.24 -0.55 8.24 7.40 1va0A1 VAL 138 HA -0.19 0.37 0.87 -0.75 4.13 4.42 1va0A1 VAL 138 HB -0.05 -0.12 0.14 -0.04 2.12 2.04 1va0A1 VAL 138 HG13 -0.09 0.03 -0.05 -0.04 0.97 0.82 1va0A1 VAL 138 HG23 -0.12 0.05 -0.12 -0.04 0.95 0.72 1va0A1 LEU 139 H -0.08 0.76 -0.05 -0.55 8.37 8.45 1va0A1 LEU 139 HA 0.03 0.11 0.67 -0.75 4.35 4.40 1va0A1 LEU 139 HB2 0.00 0.03 -0.14 -0.04 1.64 1.49 1va0A1 LEU 139 HB3 0.03 -0.16 0.09 -0.04 1.64 1.56 1va0A1 LEU 139 HG 0.00 0.18 -0.42 -0.04 1.64 1.36 1va0A1 LEU 139 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.77 1va0A1 LEU 139 HD23 0.06 -0.01 -0.23 -0.04 0.89 0.66 1va0A1 GLU 140 H 0.02 0.13 0.09 -0.55 8.60 8.30 1va0A1 GLU 140 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1va0A1 GLU 140 HB2 0.01 0.03 0.15 -0.04 2.09 2.25 1va0A1 GLU 140 HB3 0.00 0.05 -0.02 -0.04 1.99 1.99 1va0A1 GLU 140 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1va0A1 GLU 140 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1va0A1 GLY 141 H -0.02 0.10 0.22 -0.55 8.43 8.19 1va0A1 GLY 141 HA2 -0.02 0.03 0.36 -0.51 4.01 3.88 1va0A1 GLY 141 HA3 -0.01 0.12 0.61 -0.51 4.01 4.23 1va0A1 GLY 142 H -0.03 0.30 -0.03 -0.55 8.43 8.12 1va0A1 GLY 142 HA2 -0.08 -0.05 0.30 -0.51 4.01 3.66 1va0A1 GLY 142 HA3 -0.05 0.14 0.45 -0.51 4.01 4.04 1va0A1 GLY 143 H -0.02 0.08 -0.68 -0.55 8.43 7.26 1va0A1 GLY 143 HA2 0.03 0.09 0.32 -0.51 4.01 3.94 1va0A1 GLY 143 HA3 0.02 0.02 0.19 -0.51 4.01 3.73 1va0A1 TYR 144 H 0.17 0.10 0.15 -0.55 8.29 8.16 1va0A1 TYR 144 HA -0.20 0.29 0.71 -0.75 4.56 4.60 1va0A1 TYR 144 HB2 -0.19 -0.07 0.11 -0.04 3.06 2.86 1va0A1 TYR 144 HB3 -0.46 0.07 -0.04 -0.04 2.98 2.51 1va0A1 TYR 144 HD2 -1.57 -0.03 0.04 -0.04 7.15 5.55 1va0A1 TYR 144 HE2 -0.65 -0.03 0.02 -0.04 6.85 6.16 1va0A1 PRO 145 HA 0.16 0.07 0.62 -0.51 4.44 4.79 1va0A1 PRO 145 HB2 0.13 0.00 -0.18 -0.04 2.28 2.20 1va0A1 PRO 145 HB3 0.08 0.06 -0.01 -0.04 2.02 2.11 1va0A1 PRO 145 HG2 0.37 -0.05 0.01 -0.04 2.03 2.32 1va0A1 PRO 145 HG3 0.13 0.12 0.03 -0.04 2.03 2.27 1va0A1 PRO 145 HD2 0.19 0.05 0.20 -0.04 3.68 4.09 1va0A1 PRO 145 HD3 -0.05 0.31 0.15 -0.04 3.65 4.02 1va0A1 ASP 146 H 0.19 0.15 0.13 -0.55 8.40 8.32 1va0A1 ASP 146 HA 0.21 0.10 0.59 -0.75 4.63 4.77 1va0A1 ASP 146 HB2 0.13 0.06 0.13 -0.04 2.71 2.99 1va0A1 ASP 146 HB3 0.15 -0.01 0.23 -0.04 2.70 3.03 1va0A1 LEU 147 H 0.16 0.28 0.12 -0.55 8.37 8.39 1va0A1 LEU 147 HA 0.33 0.11 0.50 -0.75 4.35 4.54 1va0A1 LEU 147 HB2 0.03 0.05 -0.01 -0.04 1.64 1.66 1va0A1 LEU 147 HB3 0.08 -0.01 -0.00 -0.04 1.64 1.67 1va0A1 LEU 147 HG 0.23 0.18 -0.13 -0.04 1.64 1.88 1va0A1 LEU 147 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 1va0A1 LEU 147 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.72 1va0A1 ARG 148 H 0.09 0.05 -0.27 -0.55 8.46 7.78 1va0A1 ARG 148 HA 0.02 0.10 0.31 -0.75 4.34 4.01 1va0A1 ARG 148 HB2 0.02 -0.00 0.08 -0.04 1.90 1.95 1va0A1 ARG 148 HB3 0.02 0.01 0.03 -0.04 1.80 1.82 1va0A1 ARG 148 HG2 -0.02 0.01 -0.28 -0.04 1.67 1.34 1va0A1 ARG 148 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 1va0A1 ARG 148 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1va0A1 ARG 148 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1va0A1 PRO 149 HA -0.18 0.10 0.47 -0.51 4.44 4.32 1va0A1 PRO 149 HB2 -0.98 0.02 -0.04 -0.04 2.28 1.25 1va0A1 PRO 149 HB3 -0.35 0.02 0.08 -0.04 2.02 1.72 1va0A1 PRO 149 HG2 -0.08 0.04 0.03 -0.04 2.03 1.99 1va0A1 PRO 149 HG3 -0.09 0.02 0.01 -0.04 2.03 1.93 1va0A1 PRO 149 HD2 0.12 0.29 -0.17 -0.04 3.68 3.87 1va0A1 PRO 149 HD3 0.03 -0.03 -0.05 -0.04 3.65 3.56 1va0A1 PHE 150 H 0.09 0.38 -0.36 -0.55 8.34 7.89 1va0A1 PHE 150 HA -0.02 0.17 0.84 -0.75 4.62 4.85 1va0A1 PHE 150 HB2 -0.02 0.08 -0.08 -0.04 3.15 3.10 1va0A1 PHE 150 HB3 -0.03 -0.05 -0.01 -0.04 3.06 2.93 1va0A1 PHE 150 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1va0A1 PHE 150 HE2 0.03 0.02 0.01 -0.04 7.38 7.41 1va0A1 PHE 150 HZ 0.04 -0.03 0.01 -0.04 7.32 7.30 1va0A1 ALA 151 H 0.07 0.34 -0.06 -0.55 8.40 8.21 1va0A1 ALA 151 HA 0.02 -0.02 0.24 -0.75 4.34 3.83 1va0A1 ALA 151 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 1va0A1 ARG 152 H -0.00 0.08 -0.41 -0.55 8.46 7.57 1va0A1 ARG 152 HA -0.00 0.26 0.95 -0.75 4.34 4.80 1va0A1 ARG 152 HB2 -0.01 -0.02 -0.03 -0.04 1.90 1.80 1va0A1 ARG 152 HB3 0.00 -0.03 0.10 -0.04 1.80 1.83 1va0A1 ARG 152 HG2 -0.01 -0.03 -0.20 -0.04 1.67 1.39 1va0A1 ARG 152 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.55 1va0A1 ARG 152 HD2 -0.00 -0.04 -0.11 -0.04 3.22 3.03 1va0A1 ARG 152 HD3 -0.01 0.07 -0.49 -0.04 3.22 2.75 1va0A1 VAL 153 H 0.02 0.41 -0.20 -0.55 8.24 7.91 1va0A1 VAL 153 HA -0.01 0.05 0.39 -0.75 4.13 3.81 1va0A1 VAL 153 HB 0.05 0.05 0.02 -0.04 2.12 2.20 1va0A1 VAL 153 HG13 -0.00 -0.06 -0.20 -0.04 0.97 0.67 1va0A1 VAL 153 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.89 1va0A1 PRO 154 HA 0.03 0.05 0.45 -0.51 4.44 4.46 1va0A1 PRO 154 HB2 0.07 -0.04 0.25 -0.04 2.28 2.53 1va0A1 PRO 154 HB3 0.10 0.20 0.29 -0.04 2.02 2.56 1va0A1 PRO 154 HG2 0.18 -0.13 0.16 -0.04 2.03 2.21 1va0A1 PRO 154 HG3 0.13 0.10 0.18 -0.04 2.03 2.39 1va0A1 PRO 154 HD2 -0.05 0.04 0.16 -0.04 3.68 3.79 1va0A1 PRO 154 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 1va0A1 THR 155 H 0.05 0.15 -0.06 -0.55 8.28 7.87 1va0A1 THR 155 HA -0.01 0.32 1.13 -0.75 4.39 5.08 1va0A1 THR 155 HB 0.12 -0.02 0.28 -0.04 4.32 4.65 1va0A1 THR 155 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.04 1va0A1 LEU 156 H -0.08 0.66 0.34 -0.55 8.37 8.74 1va0A1 LEU 156 HA 0.02 0.12 1.08 -0.75 4.35 4.82 1va0A1 LEU 156 HB2 -0.05 0.15 -0.08 -0.04 1.64 1.63 1va0A1 LEU 156 HB3 -0.17 -0.03 0.08 -0.04 1.64 1.47 1va0A1 LEU 156 HG -0.24 -0.05 -0.38 -0.04 1.64 0.93 1va0A1 LEU 156 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 1va0A1 LEU 156 HD23 -0.19 0.01 -0.17 -0.04 0.89 0.49 1va0A1 VAL 157 H -0.02 0.63 0.40 -0.55 8.24 8.71 1va0A1 VAL 157 HA -0.18 0.32 1.21 -0.75 4.13 4.73 1va0A1 VAL 157 HB 0.01 -0.08 0.20 -0.04 2.12 2.20 1va0A1 VAL 157 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.74 1va0A1 VAL 157 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.70 1va0A1 VAL 158 H -0.18 0.81 0.38 -0.55 8.24 8.70 1va0A1 VAL 158 HA -0.19 0.31 1.16 -0.75 4.13 4.65 1va0A1 VAL 158 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 1va0A1 VAL 158 HG13 0.09 -0.02 -0.24 -0.04 0.97 0.76 1va0A1 VAL 158 HG23 -0.49 0.02 -0.25 -0.04 0.95 0.19 1va0A1 LEU 159 H -0.28 0.68 0.43 -0.55 8.37 8.65 1va0A1 LEU 159 HA -0.07 0.17 0.96 -0.75 4.35 4.65 1va0A1 LEU 159 HB2 -0.56 0.01 0.08 -0.04 1.64 1.13 1va0A1 LEU 159 HB3 -0.21 -0.00 0.10 -0.04 1.64 1.49 1va0A1 LEU 159 HG -0.36 0.03 -0.13 -0.04 1.64 1.14 1va0A1 LEU 159 HD13 -0.42 -0.02 -0.06 -0.04 0.93 0.39 1va0A1 LEU 159 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 1va0A1 MET 160 H -0.02 0.22 0.24 -0.55 8.47 8.36 1va0A1 MET 160 HA 0.00 0.02 0.41 -0.75 4.52 4.19 1va0A1 MET 160 HB2 -0.06 0.00 -0.05 -0.04 2.15 2.01 1va0A1 MET 160 HB3 -0.03 0.05 0.27 -0.04 2.03 2.27 1va0A1 MET 160 HG2 -0.04 -0.04 0.02 -0.04 2.63 2.52 1va0A1 MET 160 HG3 -0.02 0.09 0.04 -0.04 2.56 2.64 1va0A1 MET 160 HE3 -0.02 0.01 0.06 -0.04 2.10 2.11 1va0A1 GLY 161 H 0.12 0.18 -0.29 -0.55 8.43 7.90 1va0A1 GLY 161 HA2 0.14 0.21 0.73 -0.51 4.01 4.59 1va0A1 GLY 161 HA3 0.35 0.11 0.09 -0.51 4.01 4.04 1va0A1 VAL 162 H 0.07 0.01 -0.12 -0.55 8.24 7.65 1va0A1 VAL 162 HA -0.06 0.16 0.33 -0.75 4.13 3.81 1va0A1 VAL 162 HB -0.03 -0.09 0.01 -0.04 2.12 1.97 1va0A1 VAL 162 HG13 -0.17 0.01 -0.39 -0.04 0.97 0.38 1va0A1 VAL 162 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 1va0A1 GLY 163 H -0.01 0.04 -0.08 -0.55 8.43 7.84 1va0A1 GLY 163 HA2 -0.03 0.12 0.37 -0.51 4.01 3.97 1va0A1 GLY 163 HA3 -0.02 0.05 0.28 -0.51 4.01 3.80 1va0A1 ARG 164 H 0.04 0.05 -0.49 -0.55 8.46 7.51 1va0A1 ARG 164 HA 0.12 0.19 0.79 -0.75 4.34 4.69 1va0A1 ARG 164 HB2 0.06 0.04 0.06 -0.04 1.90 2.01 1va0A1 ARG 164 HB3 0.17 -0.06 0.19 -0.04 1.80 2.07 1va0A1 ARG 164 HG2 -0.05 0.03 -0.04 -0.04 1.67 1.57 1va0A1 ARG 164 HG3 -0.09 -0.13 -0.17 -0.04 1.67 1.24 1va0A1 ARG 164 HD2 -0.36 0.08 -0.01 -0.04 3.22 2.89 1va0A1 ARG 164 HD3 -0.98 -0.00 0.07 -0.04 3.22 2.27 1va0A1 ARG 165 H 0.05 0.54 -0.40 -0.55 8.46 8.09 1va0A1 ARG 165 HA 0.33 0.02 0.35 -0.75 4.34 4.29 1va0A1 ARG 165 HB2 -0.36 -0.09 -0.01 -0.04 1.90 1.40 1va0A1 ARG 165 HB3 -0.19 0.09 0.16 -0.04 1.80 1.82 1va0A1 ARG 165 HG2 -0.10 0.18 0.10 -0.04 1.67 1.82 1va0A1 ARG 165 HG3 -0.10 -0.01 -0.09 -0.04 1.67 1.43 1va0A1 ARG 165 HD2 -0.56 -0.09 -0.11 -0.04 3.22 2.43 1va0A1 ARG 165 HD3 -0.50 -0.07 -0.01 -0.04 3.22 2.60 1va0A1 VAL 166 H 0.12 0.17 -0.16 -0.55 8.24 7.82 1va0A1 VAL 166 HA 0.13 0.17 0.41 -0.75 4.13 4.08 1va0A1 VAL 166 HB 0.13 -0.07 0.10 -0.04 2.12 2.24 1va0A1 VAL 166 HG13 0.09 0.06 -0.01 -0.04 0.97 1.06 1va0A1 VAL 166 HG23 0.03 0.07 0.08 -0.04 0.95 1.09 1va0A1 TRP 167 H 0.39 0.12 -0.13 -0.55 7.97 7.80 1va0A1 TRP 167 HA 0.08 0.07 0.39 -0.75 4.62 4.41 1va0A1 TRP 167 HB2 0.13 -0.00 0.12 -0.04 3.23 3.43 1va0A1 TRP 167 HB3 0.22 0.12 0.13 -0.04 3.23 3.66 1va0A1 TRP 167 HD1 -0.03 0.01 0.03 -0.04 7.22 7.19 1va0A1 TRP 167 HE1 -0.15 0.00 0.00 -0.04 10.20 10.01 1va0A1 TRP 167 HE3 0.23 0.04 -0.23 -0.04 7.59 7.59 1va0A1 TRP 167 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 1va0A1 TRP 167 HZ3 0.19 0.02 0.02 -0.04 7.13 7.31 1va0A1 TRP 167 HH2 0.17 0.19 -0.03 -0.04 7.19 7.47 1va0A1 ILE 168 H 0.54 0.51 -0.17 -0.55 8.25 8.58 1va0A1 ILE 168 HA 0.25 0.02 0.42 -0.75 4.18 4.11 1va0A1 ILE 168 HB 0.61 0.08 0.08 -0.04 1.89 2.61 1va0A1 ILE 168 HG12 0.54 -0.03 0.01 -0.04 1.49 1.97 1va0A1 ILE 168 HG13 0.66 0.13 0.07 -0.04 1.21 2.02 1va0A1 ILE 168 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 1va0A1 ILE 168 HD13 0.35 0.00 -0.11 -0.04 0.88 1.08 1va0A1 ALA 169 H 0.37 0.63 -0.14 -0.55 8.40 8.72 1va0A1 ALA 169 HA 0.18 -0.00 0.34 -0.75 4.34 4.10 1va0A1 ALA 169 HB3 0.28 0.04 0.05 -0.04 1.41 1.74 1va0A1 LYS 170 H 0.04 0.62 -0.19 -0.55 8.42 8.34 1va0A1 LYS 170 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1va0A1 LYS 170 HB2 -0.13 0.08 0.17 -0.04 1.87 1.95 1va0A1 LYS 170 HB3 -0.11 -0.06 -0.00 -0.04 1.79 1.58 1va0A1 LYS 170 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1va0A1 LYS 170 HG3 0.04 0.14 0.14 -0.04 1.46 1.73 1va0A1 LYS 170 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.58 1va0A1 LYS 170 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1va0A1 LYS 170 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1va0A1 LYS 170 HE3 0.05 0.29 0.08 -0.04 2.99 3.37 1va0A1 GLU 171 H -0.34 0.63 -0.12 -0.55 8.60 8.23 1va0A1 GLU 171 HA -0.31 -0.00 0.46 -0.75 4.29 3.68 1va0A1 GLU 171 HB2 -0.54 0.16 0.23 -0.04 2.09 1.90 1va0A1 GLU 171 HB3 -0.34 -0.11 -0.02 -0.04 1.99 1.48 1va0A1 GLU 171 HG2 -1.63 0.08 0.07 -0.04 2.34 0.82 1va0A1 GLU 171 HG3 -1.82 -0.02 0.03 -0.04 2.34 0.49 1va0A1 LEU 172 H -0.09 0.66 -0.16 -0.55 8.37 8.23 1va0A1 LEU 172 HA -0.05 -0.03 0.34 -0.75 4.35 3.85 1va0A1 LEU 172 HB2 -0.03 0.13 0.11 -0.04 1.64 1.82 1va0A1 LEU 172 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1va0A1 LEU 172 HG -0.06 0.09 -0.01 -0.04 1.64 1.62 1va0A1 LEU 172 HD13 -0.21 -0.03 -0.15 -0.04 0.93 0.50 1va0A1 LEU 172 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.72 1va0A1 LEU 173 H -0.04 0.48 -0.26 -0.55 8.37 8.00 1va0A1 LEU 173 HA -0.01 0.17 0.43 -0.75 4.35 4.19 1va0A1 LEU 173 HB2 -0.02 0.09 0.15 -0.04 1.64 1.81 1va0A1 LEU 173 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 1va0A1 LEU 173 HG 0.02 0.27 -0.00 -0.04 1.64 1.89 1va0A1 LEU 173 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 1va0A1 LEU 173 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 1va0A1 ARG 174 H -0.08 0.62 -0.08 -0.55 8.46 8.37 1va0A1 ARG 174 HA -0.04 -0.01 0.42 -0.75 4.34 3.96 1va0A1 ARG 174 HB2 -0.09 -0.01 0.13 -0.04 1.90 1.89 1va0A1 ARG 174 HB3 -0.11 0.09 0.21 -0.04 1.80 1.94 1va0A1 ARG 174 HG2 -0.05 0.00 -0.16 -0.04 1.67 1.42 1va0A1 ARG 174 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.61 1va0A1 ARG 174 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1va0A1 ARG 174 HD3 -0.09 -0.01 0.00 -0.04 3.22 3.08 1va0A1 LEU 175 H -0.06 0.48 -0.35 -0.55 8.37 7.89 1va0A1 LEU 175 HA -0.03 0.08 0.62 -0.75 4.35 4.27 1va0A1 LEU 175 HB2 -0.03 0.07 0.05 -0.04 1.64 1.68 1va0A1 LEU 175 HB3 -0.02 -0.07 0.12 -0.04 1.64 1.62 1va0A1 LEU 175 HG -0.06 0.09 -0.05 -0.04 1.64 1.57 1va0A1 LEU 175 HD13 -0.02 -0.04 -0.25 -0.04 0.93 0.57 1va0A1 LEU 175 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 1va0A1 GLY 176 H -0.02 0.42 -0.55 -0.55 8.43 7.73 1va0A1 GLY 176 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 1va0A1 GLY 176 HA3 -0.01 0.10 0.69 -0.51 4.01 4.28 1va0A1 ARG 177 H -0.02 0.49 -0.03 -0.55 8.46 8.35 1va0A1 ARG 177 HA -0.01 0.03 0.46 -0.75 4.34 4.07 1va0A1 ARG 177 HB2 -0.02 0.10 0.07 -0.04 1.90 2.00 1va0A1 ARG 177 HB3 -0.02 -0.11 -0.20 -0.04 1.80 1.43 1va0A1 ARG 177 HG2 -0.02 -0.10 -0.03 -0.04 1.67 1.49 1va0A1 ARG 177 HG3 -0.02 0.11 0.08 -0.04 1.67 1.79 1va0A1 ARG 177 HD2 -0.06 0.10 0.01 -0.04 3.22 3.22 1va0A1 ARG 177 HD3 -0.07 -0.12 -0.08 -0.04 3.22 2.91 1va0A1 ASP 178 H 0.00 0.12 0.17 -0.55 8.40 8.14 1va0A1 ASP 178 HA 0.01 0.15 0.44 -0.75 4.63 4.48 1va0A1 ASP 178 HB2 0.01 0.10 0.16 -0.04 2.71 2.94 1va0A1 ASP 178 HB3 0.01 -0.00 0.19 -0.04 2.70 2.86 1va0A1 PRO 179 HA 0.03 0.08 0.38 -0.51 4.44 4.42 1va0A1 PRO 179 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 1va0A1 PRO 179 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1va0A1 PRO 179 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1va0A1 PRO 179 HG3 0.01 0.14 0.10 -0.04 2.03 2.24 1va0A1 PRO 179 HD2 0.01 0.02 0.21 -0.04 3.68 3.89 1va0A1 PRO 179 HD3 0.01 0.31 0.22 -0.04 3.65 4.16 1va0A1 ARG 180 H 0.03 0.13 -0.24 -0.55 8.46 7.82 1va0A1 ARG 180 HA 0.04 0.10 0.62 -0.75 4.34 4.34 1va0A1 ARG 180 HB2 0.03 0.03 -0.01 -0.04 1.90 1.91 1va0A1 ARG 180 HB3 0.03 0.02 0.11 -0.04 1.80 1.92 1va0A1 ARG 180 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.54 1va0A1 ARG 180 HG3 0.02 0.02 0.02 -0.04 1.67 1.68 1va0A1 ARG 180 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1va0A1 ARG 180 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1va0A1 GLU 181 H 0.03 0.36 -0.42 -0.55 8.60 8.02 1va0A1 GLU 181 HA 0.03 0.08 0.40 -0.75 4.29 4.05 1va0A1 GLU 181 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1va0A1 GLU 181 HB3 0.03 0.05 0.12 -0.04 1.99 2.15 1va0A1 GLU 181 HG2 0.01 0.14 -0.25 -0.04 2.34 2.20 1va0A1 GLU 181 HG3 0.01 -0.06 0.07 -0.04 2.34 2.31 1va0A1 PRO 182 HA 0.09 0.05 0.52 -0.51 4.44 4.59 1va0A1 PRO 182 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1va0A1 PRO 182 HB3 0.09 0.04 0.06 -0.04 2.02 2.17 1va0A1 PRO 182 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 1va0A1 PRO 182 HG3 0.06 0.09 0.09 -0.04 2.03 2.22 1va0A1 PRO 182 HD2 0.03 -0.00 0.09 -0.04 3.68 3.75 1va0A1 PRO 182 HD3 0.04 0.15 0.22 -0.04 3.65 4.02 1va0A1 THR 183 H 0.12 0.47 0.41 -0.55 8.28 8.73 1va0A1 THR 183 HA 0.03 0.22 1.03 -0.75 4.39 4.92 1va0A1 THR 183 HB 0.34 -0.02 0.06 -0.04 4.32 4.66 1va0A1 THR 183 HG23 0.18 -0.00 -0.23 -0.04 1.22 1.13 1va0A1 LEU 184 H 0.04 0.49 0.34 -0.55 8.37 8.70 1va0A1 LEU 184 HA -0.08 0.27 0.96 -0.75 4.35 4.74 1va0A1 LEU 184 HB2 -0.16 0.05 -0.08 -0.04 1.64 1.40 1va0A1 LEU 184 HB3 -0.10 -0.04 0.07 -0.04 1.64 1.52 1va0A1 LEU 184 HG -0.10 -0.07 -0.49 -0.04 1.64 0.94 1va0A1 LEU 184 HD13 -0.43 0.05 -0.05 -0.04 0.93 0.46 1va0A1 LEU 184 HD23 -0.13 -0.00 -0.10 -0.04 0.89 0.62 1va0A1 PHE 185 H 0.07 0.81 0.39 -0.55 8.34 9.06 1va0A1 PHE 185 HA -0.00 0.23 1.01 -0.75 4.62 5.10 1va0A1 PHE 185 HB2 -0.14 0.01 0.15 -0.04 3.15 3.13 1va0A1 PHE 185 HB3 -0.13 -0.04 -0.06 -0.04 3.06 2.79 1va0A1 PHE 185 HD2 -0.24 0.01 -0.24 -0.04 7.28 6.77 1va0A1 PHE 185 HE2 -0.73 -0.02 -0.25 -0.04 7.38 6.33 1va0A1 PHE 185 HZ -1.90 0.01 -0.17 -0.04 7.32 5.22 1va0A1 VAL 186 H 0.07 0.70 0.26 -0.55 8.24 8.73 1va0A1 VAL 186 HA 0.02 0.27 1.02 -0.75 4.13 4.69 1va0A1 VAL 186 HB 0.01 -0.16 0.25 -0.04 2.12 2.17 1va0A1 VAL 186 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1va0A1 VAL 186 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1va0A1 GLU 187 H 0.03 0.71 0.23 -0.55 8.60 9.02 1va0A1 GLU 187 HA 0.02 0.08 0.70 -0.75 4.29 4.34 1va0A1 GLU 187 HB2 -0.00 -0.04 0.12 -0.04 2.09 2.13 1va0A1 GLU 187 HB3 -0.00 -0.03 0.18 -0.04 1.99 2.10 1va0A1 GLU 187 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1va0A1 GLU 187 HG3 -0.03 0.22 0.12 -0.04 2.34 2.61 1va0A1 ARG 188 H 0.01 0.58 0.31 -0.55 8.46 8.81 1va0A1 ARG 188 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1va0A1 ARG 188 HB2 0.00 0.20 -0.30 -0.04 1.90 1.76 1va0A1 ARG 188 HB3 0.00 -0.09 -0.01 -0.04 1.80 1.66 1va0A1 ARG 188 HG2 -0.00 0.06 0.11 -0.04 1.67 1.79 1va0A1 ARG 188 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 1va0A1 ARG 188 HD2 -0.00 -0.07 -0.01 -0.04 3.22 3.09 1va0A1 ARG 188 HD3 -0.01 0.02 0.03 -0.04 3.22 3.23 1va0A1 ALA 189 H 0.01 0.04 -0.20 -0.55 8.40 7.71 1va0A1 ALA 189 HA 0.01 0.07 0.31 -0.75 4.34 3.97 1va0A1 ALA 189 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1va0A1 SER 190 H 0.00 0.18 0.14 -0.55 8.46 8.24 1va0A1 SER 190 HA 0.00 0.05 0.32 -0.75 4.49 4.11 1va0A1 SER 190 HB2 0.00 -0.05 -0.36 -0.04 3.95 3.51 1va0A1 SER 190 HB3 0.01 0.28 -0.12 -0.04 3.93 4.06 1va0A1 THR 191 H 0.00 0.30 -0.07 -0.55 8.28 7.97 1va0A1 THR 191 HA 0.00 0.16 0.75 -0.75 4.39 4.54 1va0A1 THR 191 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 1va0A1 THR 191 HG23 0.00 0.04 -0.25 -0.04 1.22 0.97 1va0A1 PRO 192 HA 0.00 0.12 0.50 -0.51 4.44 4.55 1va0A1 PRO 192 HB2 -0.00 0.04 0.00 -0.04 2.28 2.28 1va0A1 PRO 192 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 1va0A1 PRO 192 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 1va0A1 PRO 192 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1va0A1 PRO 192 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 1va0A1 PRO 192 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 1va0A1 LYS 193 H -0.00 0.05 -0.28 -0.55 8.42 7.64 1va0A1 LYS 193 HA 0.00 0.17 0.56 -0.75 4.32 4.31 1va0A1 LYS 193 HB2 -0.00 -0.04 0.04 -0.04 1.87 1.83 1va0A1 LYS 193 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1va0A1 LYS 193 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.44 1va0A1 LYS 193 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.31 1va0A1 GLU 194 H 0.00 0.23 -0.65 -0.55 8.60 7.64 1va0A1 GLU 194 HA 0.01 0.27 0.40 -0.75 4.29 4.21 1va0A1 GLU 194 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 1va0A1 GLU 194 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1va0A1 GLU 194 HG2 0.01 -0.02 -0.36 -0.04 2.34 1.93 1va0A1 GLU 194 HG3 0.01 0.07 -0.24 -0.04 2.34 2.14 1va0A1 ARG 195 H 0.01 0.55 0.24 -0.55 8.46 8.71 1va0A1 ARG 195 HA 0.02 0.15 0.93 -0.75 4.34 4.69 1va0A1 ARG 195 HB2 0.00 0.11 -0.17 -0.04 1.90 1.80 1va0A1 ARG 195 HB3 0.00 -0.09 0.07 -0.04 1.80 1.73 1va0A1 ARG 195 HG2 0.02 0.02 -0.16 -0.04 1.67 1.50 1va0A1 ARG 195 HG3 0.02 0.02 0.04 -0.04 1.67 1.70 1va0A1 ARG 195 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1va0A1 ARG 195 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1va0A1 ARG 196 H 0.04 0.20 0.19 -0.55 8.46 8.34 1va0A1 ARG 196 HA 0.01 0.35 1.32 -0.75 4.34 5.26 1va0A1 ARG 196 HB2 0.09 -0.01 0.13 -0.04 1.90 2.06 1va0A1 ARG 196 HB3 -0.05 0.02 -0.01 -0.04 1.80 1.72 1va0A1 ARG 196 HG2 0.00 0.01 -0.04 -0.04 1.67 1.60 1va0A1 ARG 196 HG3 0.03 -0.05 -0.27 -0.04 1.67 1.34 1va0A1 ARG 196 HD2 0.09 0.01 -0.03 -0.04 3.22 3.24 1va0A1 ARG 196 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1va0A1 VAL 197 H 0.01 0.64 0.42 -0.55 8.24 8.76 1va0A1 VAL 197 HA 0.09 0.18 1.02 -0.75 4.13 4.66 1va0A1 VAL 197 HB 0.07 -0.12 0.10 -0.04 2.12 2.13 1va0A1 VAL 197 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1va0A1 VAL 197 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 1va0A1 HIS 198 H 0.26 0.18 0.21 -0.55 8.41 8.51 1va0A1 HIS 198 HA 0.13 0.27 1.05 -0.75 4.63 5.33 1va0A1 HIS 198 HB2 0.10 -0.03 0.08 -0.04 3.26 3.37 1va0A1 HIS 198 HB3 0.12 0.02 0.09 -0.04 3.20 3.39 1va0A1 HIS 198 HD2 0.20 0.03 -0.03 -0.04 6.97 7.13 1va0A1 HIS 198 HE1 0.20 0.01 -0.07 -0.04 7.75 7.84 1va0A1 ALA 199 H 0.19 0.51 0.26 -0.55 8.40 8.82 1va0A1 ALA 199 HA 0.13 0.02 0.44 -0.75 4.34 4.17 1va0A1 ALA 199 HB3 0.15 0.05 -0.17 -0.04 1.41 1.40 1va0A1 ARG 200 H 0.10 0.08 0.14 -0.55 8.46 8.23 1va0A1 ARG 200 HA 0.11 0.38 0.70 -0.75 4.34 4.77 1va0A1 ARG 200 HB2 0.07 -0.17 0.10 -0.04 1.90 1.86 1va0A1 ARG 200 HB3 0.07 0.11 0.01 -0.04 1.80 1.95 1va0A1 ARG 200 HG2 0.08 0.09 -0.12 -0.04 1.67 1.67 1va0A1 ARG 200 HG3 0.08 -0.09 0.02 -0.04 1.67 1.63 1va0A1 ARG 200 HD2 0.05 0.13 0.05 -0.04 3.22 3.41 1va0A1 ARG 200 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 1va0A1 LEU 201 H 0.10 0.63 0.13 -0.55 8.37 8.68 1va0A1 LEU 201 HA 0.23 -0.00 0.30 -0.75 4.35 4.13 1va0A1 LEU 201 HB2 0.08 0.06 0.08 -0.04 1.64 1.82 1va0A1 LEU 201 HB3 0.07 0.05 0.09 -0.04 1.64 1.81 1va0A1 LEU 201 HG 0.09 -0.03 -0.17 -0.04 1.64 1.49 1va0A1 LEU 201 HD13 0.19 -0.03 0.01 -0.04 0.93 1.06 1va0A1 LEU 201 HD23 0.01 0.03 -0.24 -0.04 0.89 0.64 1va0A1 GLU 202 H 0.08 0.44 -0.20 -0.55 8.60 8.37 1va0A1 GLU 202 HA 0.06 0.03 0.31 -0.75 4.29 3.94 1va0A1 GLU 202 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 1va0A1 GLU 202 HB3 0.04 -0.01 -0.12 -0.04 1.99 1.87 1va0A1 GLU 202 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1va0A1 GLU 202 HG3 0.04 0.53 0.07 -0.04 2.34 2.94 1va0A1 GLU 203 H 0.08 0.20 -0.18 -0.55 8.60 8.15 1va0A1 GLU 203 HA 0.04 0.06 0.38 -0.75 4.29 4.02 1va0A1 GLU 203 HB2 0.08 0.08 0.02 -0.04 2.09 2.23 1va0A1 GLU 203 HB3 0.04 0.03 -0.07 -0.04 1.99 1.95 1va0A1 GLU 203 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1va0A1 GLU 203 HG3 0.06 -0.07 0.08 -0.04 2.34 2.37 1va0A1 VAL 204 H 0.12 0.45 -0.34 -0.55 8.24 7.93 1va0A1 VAL 204 HA 0.02 -0.02 0.33 -0.75 4.13 3.71 1va0A1 VAL 204 HB 0.26 0.15 0.08 -0.04 2.12 2.57 1va0A1 VAL 204 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.72 1va0A1 VAL 204 HG23 0.23 0.02 -0.19 -0.04 0.95 0.97 1va0A1 ALA 205 H 0.11 0.51 -0.04 -0.55 8.40 8.45 1va0A1 ALA 205 HA 0.09 0.04 0.45 -0.75 4.34 4.17 1va0A1 ALA 205 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 1va0A1 GLU 206 H 0.05 0.37 -0.43 -0.55 8.60 8.04 1va0A1 GLU 206 HA 0.03 0.10 0.55 -0.75 4.29 4.21 1va0A1 GLU 206 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 1va0A1 GLU 206 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1va0A1 GLU 206 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1va0A1 GLU 206 HG3 0.03 0.13 -0.01 -0.04 2.34 2.46 1va0A1 GLY 207 H 0.03 0.49 -0.39 -0.55 8.43 8.01 1va0A1 GLY 207 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 1va0A1 GLY 207 HA3 0.00 0.06 0.49 -0.51 4.01 4.05 1va0A1 LYS 208 H 0.00 0.51 -0.12 -0.55 8.42 8.25 1va0A1 LYS 208 HA -0.01 0.14 0.53 -0.75 4.32 4.23 1va0A1 LYS 208 HB2 0.01 -0.04 0.06 -0.04 1.87 1.87 1va0A1 LYS 208 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 1va0A1 LYS 208 HG2 0.01 0.08 -0.20 -0.04 1.46 1.31 1va0A1 LYS 208 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.35 1va0A1 LYS 208 HD2 0.01 -0.05 0.00 -0.04 1.69 1.60 1va0A1 LYS 208 HD3 0.00 0.07 -0.09 -0.04 1.68 1.61 1va0A1 LYS 208 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1va0A1 LYS 208 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1va0A1 VAL 209 H -0.06 0.13 -0.41 -0.55 8.24 7.35 1va0A1 VAL 209 HA -0.08 0.21 0.95 -0.75 4.13 4.46 1va0A1 VAL 209 HB -0.20 -0.03 -0.13 -0.04 2.12 1.73 1va0A1 VAL 209 HG13 -0.25 0.00 -0.31 -0.04 0.97 0.38 1va0A1 VAL 209 HG23 0.02 0.01 -0.42 -0.04 0.95 0.52 1va0A1 GLU 210 H -0.12 0.20 0.07 -0.55 8.60 8.20 1va0A1 GLU 210 HA -0.17 0.18 0.89 -0.75 4.29 4.44 1va0A1 GLU 210 HB2 -0.08 0.05 -0.08 -0.04 2.09 1.95 1va0A1 GLU 210 HB3 -0.08 -0.01 0.10 -0.04 1.99 1.96 1va0A1 GLU 210 HG2 -0.06 -0.01 -0.07 -0.04 2.34 2.16 1va0A1 GLU 210 HG3 -0.09 -0.03 -0.34 -0.04 2.34 1.84 1va0A1 VAL 211 H -0.25 0.39 0.10 -0.55 8.24 7.94 1va0A1 VAL 211 HA -0.20 0.14 0.68 -0.75 4.13 4.00 1va0A1 VAL 211 HB -0.62 -0.03 -0.12 -0.04 2.12 1.31 1va0A1 VAL 211 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.54 1va0A1 VAL 211 HG23 -0.87 -0.00 -0.44 -0.04 0.95 -0.41 1va0A1 ARG 212 H -0.10 0.21 0.10 -0.55 8.46 8.12 1va0A1 ARG 212 HA -0.09 0.18 0.84 -0.75 4.34 4.52 1va0A1 ARG 212 HB2 -0.06 -0.03 0.07 -0.04 1.90 1.84 1va0A1 ARG 212 HB3 -0.04 0.16 -0.02 -0.04 1.80 1.85 1va0A1 ARG 212 HG2 -0.06 -0.03 -0.12 -0.04 1.67 1.42 1va0A1 ARG 212 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.57 1va0A1 ARG 212 HD2 -0.05 0.01 0.10 -0.04 3.22 3.24 1va0A1 ARG 212 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 1va0A1 PRO 213 HA -0.02 -0.09 0.39 -0.51 4.44 4.21 1va0A1 PRO 213 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 1va0A1 PRO 213 HB3 -0.02 -0.15 0.09 -0.04 2.02 1.90 1va0A1 PRO 213 HG2 -0.03 0.10 0.06 -0.04 2.03 2.12 1va0A1 PRO 213 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1va0A1 PRO 213 HD2 -0.05 0.14 0.23 -0.04 3.68 3.96 1va0A1 PRO 213 HD3 -0.06 0.15 0.11 -0.04 3.65 3.81 1va0A1 PRO 214 HA 0.00 -0.07 0.45 -0.51 4.44 4.31 1va0A1 PRO 214 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1va0A1 PRO 214 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 1va0A1 PRO 214 HG2 0.01 -0.04 0.12 -0.04 2.03 2.07 1va0A1 PRO 214 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 1va0A1 PRO 214 HD2 -0.01 0.13 0.38 -0.04 3.68 4.14 1va0A1 PRO 214 HD3 -0.00 0.12 0.21 -0.04 3.65 3.93 1va0A1 ALA 215 H 0.04 0.15 0.25 -0.55 8.40 8.29 1va0A1 ALA 215 HA 0.04 0.26 0.70 -0.75 4.34 4.59 1va0A1 ALA 215 HB3 0.10 0.03 -0.20 -0.04 1.41 1.30 1va0A1 LEU 216 H 0.06 0.62 0.28 -0.55 8.37 8.79 1va0A1 LEU 216 HA 0.04 0.09 0.80 -0.75 4.35 4.53 1va0A1 LEU 216 HB2 0.01 -0.00 0.09 -0.04 1.64 1.69 1va0A1 LEU 216 HB3 0.01 0.02 0.22 -0.04 1.64 1.86 1va0A1 LEU 216 HG -0.02 0.03 -0.27 -0.04 1.64 1.33 1va0A1 LEU 216 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 1va0A1 LEU 216 HD23 -0.03 0.07 -0.03 -0.04 0.89 0.85 1va0A1 TRP 217 H 0.12 0.45 0.28 -0.55 7.97 8.28 1va0A1 TRP 217 HA -0.39 0.39 1.13 -0.75 4.62 4.99 1va0A1 TRP 217 HB2 -0.19 -0.08 -0.13 -0.04 3.23 2.78 1va0A1 TRP 217 HB3 -0.17 -0.03 0.20 -0.04 3.23 3.19 1va0A1 TRP 217 HD1 -0.76 0.23 -0.05 -0.04 7.22 6.60 1va0A1 TRP 217 HE1 -0.37 0.01 -0.19 -0.04 10.20 9.61 1va0A1 TRP 217 HE3 0.04 -0.12 -0.15 -0.04 7.59 7.33 1va0A1 TRP 217 HZ2 0.05 0.01 -0.11 -0.04 7.44 7.34 1va0A1 TRP 217 HZ3 0.12 -0.01 -0.06 -0.04 7.13 7.14 1va0A1 TRP 217 HH2 0.11 0.03 -0.04 -0.04 7.19 7.25 1va0A1 ILE 218 H 0.01 0.66 0.35 -0.55 8.25 8.72 1va0A1 ILE 218 HA -0.19 0.23 1.16 -0.75 4.18 4.63 1va0A1 ILE 218 HB -0.09 -0.02 0.10 -0.04 1.89 1.83 1va0A1 ILE 218 HG12 -0.10 0.02 -0.13 -0.04 1.49 1.24 1va0A1 ILE 218 HG13 -0.06 -0.09 -0.26 -0.04 1.21 0.76 1va0A1 ILE 218 HG23 -0.12 0.01 -0.20 -0.04 0.93 0.59 1va0A1 ILE 218 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.61 1va0A1 LEU 219 H -0.25 0.88 0.45 -0.55 8.37 8.90 1va0A1 LEU 219 HA -0.12 0.20 1.15 -0.75 4.35 4.82 1va0A1 LEU 219 HB2 -0.28 -0.02 0.15 -0.04 1.64 1.45 1va0A1 LEU 219 HB3 -0.17 0.04 0.03 -0.04 1.64 1.50 1va0A1 LEU 219 HG -0.48 -0.00 -0.17 -0.04 1.64 0.94 1va0A1 LEU 219 HD13 -1.33 -0.04 -0.24 -0.04 0.93 -0.73 1va0A1 LEU 219 HD23 -0.45 0.00 -0.10 -0.04 0.89 0.30 1va0A1 GLY 220 H -0.04 0.55 0.29 -0.55 8.43 8.69 1va0A1 GLY 220 HA2 -0.02 0.07 0.49 -0.51 4.01 4.04 1va0A1 GLY 220 HA3 -0.03 0.25 1.03 -0.51 4.01 4.75 1va0A1 GLU 221 H 0.01 0.28 0.22 -0.55 8.60 8.56 1va0A1 GLU 221 HA 0.01 0.06 0.43 -0.75 4.29 4.03 1va0A1 GLU 221 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 1va0A1 GLU 221 HB3 0.03 0.01 0.07 -0.04 1.99 2.07 1va0A1 GLU 221 HG2 0.02 0.01 0.16 -0.04 2.34 2.49 1va0A1 GLU 221 HG3 0.03 0.05 0.09 -0.04 2.34 2.47 1va0A1 VAL 222 H -0.02 0.15 -0.48 -0.55 8.24 7.34 1va0A1 VAL 222 HA -0.04 0.06 0.31 -0.75 4.13 3.70 1va0A1 VAL 222 HB -0.08 0.17 -0.06 -0.04 2.12 2.10 1va0A1 VAL 222 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.65 1va0A1 VAL 222 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 1va0A1 VAL 223 H -0.08 0.50 -0.38 -0.55 8.24 7.73 1va0A1 VAL 223 HA -0.24 0.03 0.29 -0.75 4.13 3.46 1va0A1 VAL 223 HB -0.05 0.11 -0.06 -0.04 2.12 2.07 1va0A1 VAL 223 HG13 -0.07 0.00 -0.32 -0.04 0.97 0.55 1va0A1 VAL 223 HG23 -0.09 -0.03 -0.19 -0.04 0.95 0.61 1va0A1 ARG 224 H -0.06 0.31 -0.30 -0.55 8.46 7.86 1va0A1 ARG 224 HA 0.01 0.16 0.68 -0.75 4.34 4.43 1va0A1 ARG 224 HB2 0.18 -0.00 0.14 -0.04 1.90 2.17 1va0A1 ARG 224 HB3 0.14 -0.05 0.03 -0.04 1.80 1.88 1va0A1 ARG 224 HG2 0.06 -0.07 0.05 -0.04 1.67 1.67 1va0A1 ARG 224 HG3 0.02 0.19 0.12 -0.04 1.67 1.97 1va0A1 ARG 224 HD2 0.05 0.07 -0.36 -0.04 3.22 2.93 1va0A1 ARG 224 HD3 0.07 -0.05 -0.05 -0.04 3.22 3.15 1va0A1 VAL 225 H -0.14 0.38 -0.53 -0.55 8.24 7.40 1va0A1 VAL 225 HA 0.01 0.06 0.51 -0.75 4.13 3.97 1va0A1 VAL 225 HB -0.18 0.17 0.06 -0.04 2.12 2.12 1va0A1 VAL 225 HG13 -0.35 -0.03 -0.06 -0.04 0.97 0.49 1va0A1 VAL 225 HG23 -0.12 -0.02 -0.00 -0.04 0.95 0.77 1va0A1 PHE 226 H -0.32 0.23 -0.29 -0.55 8.34 7.41 1va0A1 PHE 226 HA -0.00 0.07 0.12 -0.75 4.62 4.05 1va0A1 PHE 226 HB2 -0.01 0.09 -0.26 -0.04 3.15 2.93 1va0A1 PHE 226 HB3 0.00 -0.03 0.02 -0.04 3.06 3.01 1va0A1 PHE 226 HD2 0.03 0.06 -0.19 -0.04 7.28 7.14 1va0A1 PHE 226 HE2 0.15 -0.07 -0.01 -0.04 7.38 7.42 1va0A1 PHE 226 HZ -0.02 -0.08 -0.04 -0.04 7.32 7.14