============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 8.176 27.441 54.520 -99.200 -91.000 HIS 24 0.900 4.221 25.603 56.688 -99.200 -91.000 PHE 27 1.000 10.235 22.304 51.935 -99.200 -91.000 TYR 32 0.840 4.497 19.880 44.571 -99.200 -91.000 TYR 38 0.840 15.662 14.297 38.507 -99.200 -91.000 TYR 41 0.840 21.512 18.240 35.490 -99.200 -91.000 TYR 48 0.840 18.637 19.840 39.921 -99.200 -91.000 PHE 55 1.000 14.387 21.323 48.634 -99.200 -91.000 HIS 71 0.900 26.220 15.654 46.917 -99.200 -91.000 PHE 82 1.000 14.598 14.832 41.961 -99.200 -91.000 PHE 85 1.000 12.969 16.988 46.204 -99.200 -91.000 PHE 103 1.000 6.325 26.474 39.834 -99.200 -91.000 HIS 110 0.900 2.504 37.084 41.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vh3A1 ALA 1 HA 0.00 -0.02 0.04 -0.75 4.34 3.60 2vh3A1 ALA 1 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 2vh3A1 ALA 3 HA -0.05 -0.11 0.25 -0.75 4.34 3.67 2vh3A1 ALA 3 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.37 2vh3A1 CYS 4 H -0.12 0.04 0.07 -0.55 8.50 7.95 2vh3A1 CYS 4 HA -0.34 -0.04 0.36 -0.75 4.58 3.80 2vh3A1 CYS 4 HB2 -0.18 -0.03 0.14 -0.04 2.97 2.86 2vh3A1 CYS 4 HB3 -0.37 0.14 0.08 -0.04 2.97 2.77 2vh3A1 SER 5 H -0.42 0.03 0.24 -0.55 8.46 7.76 2vh3A1 SER 5 HA -0.08 0.19 0.83 -0.75 4.49 4.68 2vh3A1 SER 5 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 2vh3A1 SER 5 HB3 -0.00 0.19 0.07 -0.04 3.93 4.14 2vh3A1 PHE 6 H -0.72 0.14 0.10 -0.55 8.34 7.31 2vh3A1 PHE 6 HA -0.15 0.17 0.74 -0.75 4.62 4.62 2vh3A1 PHE 6 HB2 -1.04 0.13 0.08 -0.04 3.15 2.28 2vh3A1 PHE 6 HB3 -0.21 -0.08 -0.03 -0.04 3.06 2.70 2vh3A1 PHE 6 HD2 -0.25 0.17 -0.23 -0.04 7.28 6.93 2vh3A1 PHE 6 HE2 -0.09 0.01 -0.24 -0.04 7.38 7.01 2vh3A1 PHE 6 HZ -0.11 0.12 -0.07 -0.04 7.32 7.22 2vh3A1 PRO 7 HA -0.10 0.13 0.58 -0.51 4.44 4.55 2vh3A1 PRO 7 HB2 0.00 0.15 0.01 -0.04 2.28 2.41 2vh3A1 PRO 7 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 2vh3A1 PRO 7 HG2 0.07 0.03 0.02 -0.04 2.03 2.11 2vh3A1 PRO 7 HG3 0.05 -0.00 0.06 -0.04 2.03 2.10 2vh3A1 PRO 7 HD2 -0.17 0.05 0.20 -0.04 3.68 3.73 2vh3A1 PRO 7 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 2vh3A1 PRO 8 HA -0.00 0.17 0.60 -0.51 4.44 4.70 2vh3A1 PRO 8 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 2vh3A1 PRO 8 HB3 -0.05 0.11 -0.01 -0.04 2.02 2.02 2vh3A1 PRO 8 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 2vh3A1 PRO 8 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 2vh3A1 PRO 8 HD2 -0.05 -0.01 0.22 -0.04 3.68 3.81 2vh3A1 PRO 8 HD3 -0.09 0.16 0.20 -0.04 3.65 3.88 2vh3A1 SER 9 H -0.00 0.81 0.34 -0.55 8.46 9.06 2vh3A1 SER 9 HA 0.04 0.03 0.32 -0.75 4.49 4.12 2vh3A1 SER 9 HB2 -0.02 0.09 0.10 -0.04 3.95 4.08 2vh3A1 SER 9 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.89 2vh3A1 GLU 10 H 0.02 0.14 0.16 -0.55 8.60 8.37 2vh3A1 GLU 10 HA 0.00 0.18 0.70 -0.75 4.29 4.42 2vh3A1 GLU 10 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 2vh3A1 GLU 10 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 2vh3A1 GLU 10 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2vh3A1 GLU 10 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 2vh3A1 ILE 11 H -0.00 0.04 -0.28 -0.55 8.25 7.46 2vh3A1 ILE 11 HA -0.01 0.24 0.84 -0.75 4.18 4.50 2vh3A1 ILE 11 HB -0.01 -0.12 0.16 -0.04 1.89 1.88 2vh3A1 ILE 11 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.45 2vh3A1 ILE 11 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 2vh3A1 ILE 11 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 2vh3A1 ILE 11 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2vh3A1 PRO 12 HA -0.02 0.02 0.25 -0.51 4.44 4.18 2vh3A1 PRO 12 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2vh3A1 PRO 12 HB3 -0.02 0.19 -0.00 -0.04 2.02 2.15 2vh3A1 PRO 12 HG2 -0.01 -0.07 0.02 -0.04 2.03 1.93 2vh3A1 PRO 12 HG3 -0.01 0.12 -0.00 -0.04 2.03 2.10 2vh3A1 PRO 12 HD2 -0.01 0.19 -0.17 -0.04 3.68 3.65 2vh3A1 PRO 12 HD3 -0.01 0.36 -0.36 -0.04 3.65 3.61 2vh3A1 GLY 13 H -0.01 0.13 -0.25 -0.55 8.43 7.75 2vh3A1 GLY 13 HA2 -0.00 0.11 0.60 -0.51 4.01 4.20 2vh3A1 GLY 13 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 2vh3A1 SER 14 H -0.01 0.48 -0.25 -0.55 8.46 8.13 2vh3A1 SER 14 HA -0.00 0.09 0.41 -0.75 4.49 4.23 2vh3A1 SER 14 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 2vh3A1 SER 14 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 2vh3A1 LYS 15 H -0.00 0.18 0.22 -0.55 8.42 8.26 2vh3A1 LYS 15 HA 0.00 0.13 0.62 -0.75 4.32 4.32 2vh3A1 LYS 15 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.92 2vh3A1 LYS 15 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 2vh3A1 LYS 15 HG2 0.00 0.03 0.09 -0.04 1.46 1.54 2vh3A1 LYS 15 HG3 -0.00 0.00 0.12 -0.04 1.46 1.54 2vh3A1 LYS 15 HD2 -0.00 0.02 0.05 -0.04 1.69 1.71 2vh3A1 LYS 15 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2vh3A1 LYS 15 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.99 2vh3A1 LYS 15 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 2vh3A1 GLU 16 H -0.01 0.02 -0.25 -0.55 8.60 7.82 2vh3A1 GLU 16 HA -0.01 0.27 0.77 -0.75 4.29 4.57 2vh3A1 GLU 16 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.04 2vh3A1 GLU 16 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 2vh3A1 GLU 16 HG2 -0.01 0.07 -0.09 -0.04 2.34 2.28 2vh3A1 GLU 16 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.23 2vh3A1 CYS 17 H -0.01 0.45 -0.40 -0.55 8.50 8.00 2vh3A1 CYS 17 HA -0.02 -0.00 0.24 -0.75 4.58 4.04 2vh3A1 CYS 17 HB2 -0.01 0.18 0.17 -0.04 2.97 3.26 2vh3A1 CYS 17 HB3 -0.01 -0.01 0.12 -0.04 2.97 3.03 2vh3A1 LEU 18 H 0.01 0.20 -0.16 -0.55 8.37 7.87 2vh3A1 LEU 18 HA -0.04 0.08 0.44 -0.75 4.35 4.07 2vh3A1 LEU 18 HB2 0.08 0.13 -0.04 -0.04 1.64 1.77 2vh3A1 LEU 18 HB3 0.23 0.02 -0.10 -0.04 1.64 1.75 2vh3A1 LEU 18 HG 0.02 -0.07 -0.05 -0.04 1.64 1.50 2vh3A1 LEU 18 HD13 0.14 0.04 -0.16 -0.04 0.93 0.90 2vh3A1 LEU 18 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2vh3A1 ALA 19 H 0.02 0.18 -0.16 -0.55 8.40 7.90 2vh3A1 ALA 19 HA 0.04 0.12 0.49 -0.75 4.34 4.24 2vh3A1 ALA 19 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2vh3A1 GLU 20 H -0.00 0.60 -0.18 -0.55 8.60 8.47 2vh3A1 GLU 20 HA -0.03 0.03 0.51 -0.75 4.29 4.05 2vh3A1 GLU 20 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 2vh3A1 GLU 20 HB3 -0.03 0.06 0.06 -0.04 1.99 2.05 2vh3A1 GLU 20 HG2 -0.04 -0.00 0.05 -0.04 2.34 2.31 2vh3A1 GLU 20 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.21 2vh3A1 ALA 21 H -0.03 0.47 -0.12 -0.55 8.40 8.17 2vh3A1 ALA 21 HA -0.04 0.02 0.41 -0.75 4.34 3.98 2vh3A1 ALA 21 HB3 -0.32 0.02 0.12 -0.04 1.41 1.19 2vh3A1 LEU 22 H 0.15 0.51 -0.24 -0.55 8.37 8.24 2vh3A1 LEU 22 HA 0.26 -0.03 0.33 -0.75 4.35 4.16 2vh3A1 LEU 22 HB2 0.25 -0.00 0.06 -0.04 1.64 1.91 2vh3A1 LEU 22 HB3 0.09 0.18 0.16 -0.04 1.64 2.03 2vh3A1 LEU 22 HG 0.04 0.01 -0.20 -0.04 1.64 1.45 2vh3A1 LEU 22 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 2vh3A1 LEU 22 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 2vh3A1 GLN 23 H -0.00 0.44 -0.18 -0.55 8.47 8.18 2vh3A1 GLN 23 HA -0.02 -0.00 0.36 -0.75 4.36 3.95 2vh3A1 GLN 23 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 2vh3A1 GLN 23 HB3 -0.05 0.09 0.19 -0.04 2.02 2.21 2vh3A1 GLN 23 HG2 -0.06 0.02 -0.26 -0.04 2.40 2.06 2vh3A1 GLN 23 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 2vh3A1 GLN 23 HE21 -0.04 -0.06 -0.02 -0.04 6.97 6.81 2vh3A1 GLN 23 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.54 2vh3A1 LYS 24 H -0.18 0.41 -0.26 -0.55 8.42 7.84 2vh3A1 LYS 24 HA -0.20 0.07 0.45 -0.75 4.32 3.88 2vh3A1 LYS 24 HB2 -0.66 0.07 0.10 -0.04 1.87 1.35 2vh3A1 LYS 24 HB3 -0.69 -0.07 0.04 -0.04 1.79 1.03 2vh3A1 LYS 24 HG2 -0.15 0.01 0.00 -0.04 1.46 1.28 2vh3A1 LYS 24 HG3 -0.17 -0.07 -0.01 -0.04 1.46 1.17 2vh3A1 LYS 24 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.50 2vh3A1 LYS 24 HD3 -0.13 0.04 -0.02 -0.04 1.68 1.53 2vh3A1 LYS 24 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.86 2vh3A1 LYS 24 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2vh3A1 HIS 25 H -0.17 0.48 -0.15 -0.55 8.41 8.03 2vh3A1 HIS 25 HA -0.09 0.16 0.94 -0.75 4.63 4.89 2vh3A1 HIS 25 HB2 -0.62 0.12 0.17 -0.04 3.26 2.89 2vh3A1 HIS 25 HB3 -0.54 -0.16 0.02 -0.04 3.20 2.48 2vh3A1 HIS 25 HD2 -0.33 -0.04 0.05 -0.04 6.97 6.61 2vh3A1 HIS 25 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.71 2vh3A1 GLN 26 H 0.05 0.25 0.21 -0.55 8.47 8.42 2vh3A1 GLN 26 HA -0.04 0.11 0.40 -0.75 4.36 4.07 2vh3A1 GLN 26 HB2 0.04 -0.02 0.16 -0.04 2.15 2.29 2vh3A1 GLN 26 HB3 -0.00 0.09 0.03 -0.04 2.02 2.10 2vh3A1 GLN 26 HG2 -0.01 0.01 0.05 -0.04 2.40 2.41 2vh3A1 GLN 26 HG3 0.00 0.03 0.09 -0.04 2.39 2.47 2vh3A1 GLN 26 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 2vh3A1 GLN 26 HE22 0.00 -0.00 0.03 -0.04 7.69 7.67 2vh3A1 GLY 27 H 0.12 0.12 -0.15 -0.55 8.43 7.98 2vh3A1 GLY 27 HA2 0.12 0.13 0.43 -0.51 4.01 4.18 2vh3A1 GLY 27 HA3 0.29 0.06 0.26 -0.51 4.01 4.11 2vh3A1 PHE 28 H -0.03 0.19 -0.30 -0.55 8.34 7.66 2vh3A1 PHE 28 HA 0.08 0.04 0.52 -0.75 4.62 4.51 2vh3A1 PHE 28 HB2 -0.73 -0.02 -0.01 -0.04 3.15 2.35 2vh3A1 PHE 28 HB3 -0.24 0.22 -0.04 -0.04 3.06 2.95 2vh3A1 PHE 28 HD2 0.02 0.01 -0.20 -0.04 7.28 7.06 2vh3A1 PHE 28 HE2 -0.18 0.04 -0.12 -0.04 7.38 7.08 2vh3A1 PHE 28 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21 2vh3A1 LYS 29 H -0.07 0.48 -0.05 -0.55 8.42 8.22 2vh3A1 LYS 29 HA -0.45 -0.01 0.47 -0.75 4.32 3.58 2vh3A1 LYS 29 HB2 -0.22 0.14 0.19 -0.04 1.87 1.94 2vh3A1 LYS 29 HB3 -0.78 -0.07 -0.03 -0.04 1.79 0.86 2vh3A1 LYS 29 HG2 -0.23 -0.09 0.03 -0.04 1.46 1.13 2vh3A1 LYS 29 HG3 -0.12 0.25 0.03 -0.04 1.46 1.59 2vh3A1 LYS 29 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.49 2vh3A1 LYS 29 HD3 -0.11 -0.08 -0.03 -0.04 1.68 1.42 2vh3A1 LYS 29 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 2vh3A1 LYS 29 HE3 0.05 -0.07 -0.05 -0.04 2.99 2.87 2vh3A1 LYS 30 H -0.05 0.67 -0.11 -0.55 8.42 8.38 2vh3A1 LYS 30 HA 0.15 0.00 0.41 -0.75 4.32 4.12 2vh3A1 LYS 30 HB2 0.10 0.11 0.21 -0.04 1.87 2.25 2vh3A1 LYS 30 HB3 0.21 -0.04 -0.00 -0.04 1.79 1.92 2vh3A1 LYS 30 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.43 2vh3A1 LYS 30 HG3 -0.01 0.08 0.09 -0.04 1.46 1.57 2vh3A1 LYS 30 HD2 -0.03 0.20 0.02 -0.04 1.69 1.83 2vh3A1 LYS 30 HD3 0.03 -0.13 -0.04 -0.04 1.68 1.50 2vh3A1 LYS 30 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2vh3A1 LYS 30 HE3 0.06 -0.06 -0.01 -0.04 2.99 2.94 2vh3A1 LYS 31 H 0.09 0.48 -0.14 -0.55 8.42 8.30 2vh3A1 LYS 31 HA 0.11 0.03 0.42 -0.75 4.32 4.14 2vh3A1 LYS 31 HB2 0.15 0.05 0.10 -0.04 1.87 2.13 2vh3A1 LYS 31 HB3 0.19 -0.08 -0.04 -0.04 1.79 1.82 2vh3A1 LYS 31 HG2 0.16 0.12 0.07 -0.04 1.46 1.76 2vh3A1 LYS 31 HG3 0.16 -0.01 -0.03 -0.04 1.46 1.54 2vh3A1 LYS 31 HD2 0.10 -0.05 -0.10 -0.04 1.69 1.60 2vh3A1 LYS 31 HD3 0.11 -0.06 -0.05 -0.04 1.68 1.65 2vh3A1 LYS 31 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 2vh3A1 LYS 31 HE3 0.11 -0.01 -0.01 -0.04 2.99 3.04 2vh3A1 SER 32 H -0.07 0.59 -0.22 -0.55 8.46 8.21 2vh3A1 SER 32 HA 0.08 -0.02 0.47 -0.75 4.49 4.27 2vh3A1 SER 32 HB2 -0.10 0.09 0.17 -0.04 3.95 4.06 2vh3A1 SER 32 HB3 0.19 -0.09 -0.02 -0.04 3.93 3.97 2vh3A1 TYR 33 H 0.12 0.86 -0.02 -0.55 8.29 8.69 2vh3A1 TYR 33 HA 0.10 -0.04 0.36 -0.75 4.56 4.22 2vh3A1 TYR 33 HB2 0.23 0.11 0.10 -0.04 3.06 3.46 2vh3A1 TYR 33 HB3 0.16 0.02 -0.02 -0.04 2.98 3.11 2vh3A1 TYR 33 HD2 0.10 -0.08 -0.22 -0.04 7.15 6.91 2vh3A1 TYR 33 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.76 2vh3A1 ALA 34 H 0.09 0.66 -0.12 -0.55 8.40 8.49 2vh3A1 ALA 34 HA -0.49 -0.01 0.52 -0.75 4.34 3.61 2vh3A1 ALA 34 HB3 -0.34 0.04 0.11 -0.04 1.41 1.17 2vh3A1 LEU 35 H -0.03 0.55 -0.28 -0.55 8.37 8.06 2vh3A1 LEU 35 HA -0.08 -0.06 0.37 -0.75 4.35 3.83 2vh3A1 LEU 35 HB2 -0.23 0.16 0.12 -0.04 1.64 1.65 2vh3A1 LEU 35 HB3 -0.37 0.19 0.13 -0.04 1.64 1.54 2vh3A1 LEU 35 HG -0.17 -0.06 -0.16 -0.04 1.64 1.20 2vh3A1 LEU 35 HD13 -0.38 -0.01 -0.13 -0.04 0.93 0.37 2vh3A1 LEU 35 HD23 -1.28 -0.01 -0.03 -0.04 0.89 -0.46 2vh3A1 ILE 36 H 0.10 0.49 -0.21 -0.55 8.25 8.07 2vh3A1 ILE 36 HA 0.29 -0.03 0.44 -0.75 4.18 4.13 2vh3A1 ILE 36 HB 0.15 0.17 0.14 -0.04 1.89 2.31 2vh3A1 ILE 36 HG12 0.51 -0.09 -0.02 -0.04 1.49 1.86 2vh3A1 ILE 36 HG13 0.32 0.26 0.05 -0.04 1.21 1.80 2vh3A1 ILE 36 HG23 0.16 -0.02 -0.08 -0.04 0.93 0.95 2vh3A1 ILE 36 HD13 0.16 -0.02 -0.10 -0.04 0.88 0.87 2vh3A1 CYS 37 H 0.04 0.64 -0.07 -0.55 8.50 8.56 2vh3A1 CYS 37 HA 0.03 -0.03 0.39 -0.75 4.58 4.22 2vh3A1 CYS 37 HB2 -0.10 0.16 0.17 -0.04 2.97 3.15 2vh3A1 CYS 37 HB3 -0.02 -0.07 -0.01 -0.04 2.97 2.83 2vh3A1 ALA 38 H 0.02 0.62 -0.19 -0.55 8.40 8.30 2vh3A1 ALA 38 HA 0.04 -0.01 0.33 -0.75 4.34 3.94 2vh3A1 ALA 38 HB3 0.10 0.00 -0.01 -0.04 1.41 1.47 2vh3A1 TYR 39 H 0.19 0.71 -0.12 -0.55 8.29 8.52 2vh3A1 TYR 39 HA -0.43 -0.04 0.50 -0.75 4.56 3.84 2vh3A1 TYR 39 HB2 -0.53 -0.01 0.10 -0.04 3.06 2.58 2vh3A1 TYR 39 HB3 -0.49 0.16 0.20 -0.04 2.98 2.82 2vh3A1 TYR 39 HD2 -0.71 0.04 -0.08 -0.04 7.15 6.36 2vh3A1 TYR 39 HE2 -0.30 -0.03 -0.07 -0.04 6.85 6.41 2vh3A1 LEU 40 H 0.01 0.63 -0.14 -0.55 8.37 8.32 2vh3A1 LEU 40 HA -0.23 -0.03 0.35 -0.75 4.35 3.68 2vh3A1 LEU 40 HB2 -0.01 0.19 0.13 -0.04 1.64 1.92 2vh3A1 LEU 40 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.53 2vh3A1 LEU 40 HG 0.12 0.20 0.03 -0.04 1.64 1.94 2vh3A1 LEU 40 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 2vh3A1 LEU 40 HD23 0.07 -0.04 -0.02 -0.04 0.89 0.85 2vh3A1 ASN 41 H -0.07 0.39 -0.50 -0.55 8.53 7.80 2vh3A1 ASN 41 HA -0.09 0.12 0.83 -0.75 4.76 4.86 2vh3A1 ASN 41 HB2 -0.04 0.14 0.06 -0.04 2.88 3.00 2vh3A1 ASN 41 HB3 -0.06 -0.12 0.14 -0.04 2.79 2.71 2vh3A1 ASN 41 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 2vh3A1 ASN 41 HD22 -0.02 0.18 -0.04 -0.04 7.74 7.82 2vh3A1 TYR 42 H -0.17 0.58 -0.28 -0.55 8.29 7.86 2vh3A1 TYR 42 HA -0.14 0.11 0.22 -0.75 4.56 3.99 2vh3A1 TYR 42 HB2 -0.56 0.08 0.21 -0.04 3.06 2.74 2vh3A1 TYR 42 HB3 -0.44 -0.01 0.11 -0.04 2.98 2.60 2vh3A1 TYR 42 HD2 -0.27 0.02 -0.12 -0.04 7.15 6.74 2vh3A1 TYR 42 HE2 0.00 0.04 0.00 -0.04 6.85 6.85 2vh3A1 LYS 43 H -0.09 0.19 -0.26 -0.55 8.42 7.70 2vh3A1 LYS 43 HA -0.10 0.04 0.21 -0.75 4.32 3.72 2vh3A1 LYS 43 HB2 -0.07 0.04 0.01 -0.04 1.87 1.81 2vh3A1 LYS 43 HB3 -0.05 0.01 0.06 -0.04 1.79 1.77 2vh3A1 LYS 43 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2vh3A1 LYS 43 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 2vh3A1 LYS 43 HD2 -0.07 0.04 0.01 -0.04 1.69 1.63 2vh3A1 LYS 43 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.60 2vh3A1 LYS 43 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 2vh3A1 LYS 43 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 2vh3A1 GLU 44 H -0.13 0.33 -0.40 -0.55 8.60 7.85 2vh3A1 GLU 44 HA -0.10 0.18 1.00 -0.75 4.29 4.62 2vh3A1 GLU 44 HB2 -0.07 0.08 0.05 -0.04 2.09 2.11 2vh3A1 GLU 44 HB3 -0.06 -0.03 0.12 -0.04 1.99 1.98 2vh3A1 GLU 44 HG2 -0.06 0.05 -0.07 -0.04 2.34 2.22 2vh3A1 GLU 44 HG3 -0.07 -0.05 -0.14 -0.04 2.34 2.04 2vh3A1 ASP 45 H -0.22 0.44 -0.13 -0.55 8.40 7.94 2vh3A1 ASP 45 HA -0.13 0.02 0.59 -0.75 4.63 4.36 2vh3A1 ASP 45 HB2 -0.07 0.16 -0.17 -0.04 2.71 2.59 2vh3A1 ASP 45 HB3 -0.07 0.05 0.10 -0.04 2.70 2.75 2vh3A1 ALA 46 H -0.26 0.20 0.10 -0.55 8.40 7.90 2vh3A1 ALA 46 HA -0.53 0.15 0.57 -0.75 4.34 3.78 2vh3A1 ALA 46 HB3 -0.29 0.04 0.10 -0.04 1.41 1.21 2vh3A1 GLU 47 H -0.06 0.12 -0.05 -0.55 8.60 8.06 2vh3A1 GLU 47 HA 0.02 0.09 0.40 -0.75 4.29 4.04 2vh3A1 GLU 47 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 2vh3A1 GLU 47 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 2vh3A1 GLU 47 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2vh3A1 GLU 47 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.27 2vh3A1 ASN 48 H -0.02 0.12 -0.25 -0.55 8.53 7.84 2vh3A1 ASN 48 HA 0.00 0.06 0.37 -0.75 4.76 4.43 2vh3A1 ASN 48 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 2vh3A1 ASN 48 HB3 0.00 0.18 0.05 -0.04 2.79 2.98 2vh3A1 ASN 48 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.89 2vh3A1 ASN 48 HD22 0.02 0.10 -0.10 -0.04 7.74 7.72 2vh3A1 TYR 49 H 0.12 0.33 -0.27 -0.55 8.29 7.93 2vh3A1 TYR 49 HA 0.03 0.02 0.47 -0.75 4.56 4.33 2vh3A1 TYR 49 HB2 0.15 0.14 0.02 -0.04 3.06 3.33 2vh3A1 TYR 49 HB3 0.24 0.10 0.13 -0.04 2.98 3.41 2vh3A1 TYR 49 HD2 0.12 0.04 -0.20 -0.04 7.15 7.06 2vh3A1 TYR 49 HE2 0.01 0.04 -0.04 -0.04 6.85 6.82 2vh3A1 GLU 50 H 0.12 0.59 -0.10 -0.55 8.60 8.67 2vh3A1 GLU 50 HA -0.02 -0.02 0.36 -0.75 4.29 3.85 2vh3A1 GLU 50 HB2 0.04 0.09 0.19 -0.04 2.09 2.36 2vh3A1 GLU 50 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.89 2vh3A1 GLU 50 HG2 0.13 -0.04 -0.15 -0.04 2.34 2.24 2vh3A1 GLU 50 HG3 0.22 0.14 0.09 -0.04 2.34 2.74 2vh3A1 ARG 51 H -0.01 0.57 -0.15 -0.55 8.46 8.32 2vh3A1 ARG 51 HA -0.01 0.00 0.46 -0.75 4.34 4.04 2vh3A1 ARG 51 HB2 -0.01 0.00 0.16 -0.04 1.90 2.01 2vh3A1 ARG 51 HB3 -0.00 0.00 0.00 -0.04 1.80 1.75 2vh3A1 ARG 51 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 2vh3A1 ARG 51 HG3 0.00 0.20 0.05 -0.04 1.67 1.89 2vh3A1 ARG 51 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2vh3A1 ARG 51 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2vh3A1 ALA 52 H -0.07 0.70 -0.04 -0.55 8.40 8.44 2vh3A1 ALA 52 HA -0.04 0.07 0.46 -0.75 4.34 4.07 2vh3A1 ALA 52 HB3 -0.11 0.02 0.05 -0.04 1.41 1.32 2vh3A1 ALA 53 H -0.27 0.61 -0.26 -0.55 8.40 7.93 2vh3A1 ALA 53 HA -0.15 0.03 0.48 -0.75 4.34 3.95 2vh3A1 ALA 53 HB3 -0.34 0.01 0.09 -0.04 1.41 1.14 2vh3A1 GLU 54 H -0.05 0.53 -0.07 -0.55 8.60 8.47 2vh3A1 GLU 54 HA 0.02 -0.06 0.46 -0.75 4.29 3.95 2vh3A1 GLU 54 HB2 -0.00 0.14 0.20 -0.04 2.09 2.38 2vh3A1 GLU 54 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2vh3A1 GLU 54 HG2 0.01 -0.08 0.04 -0.04 2.34 2.26 2vh3A1 GLU 54 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 2vh3A1 ASP 55 H 0.01 0.51 -0.18 -0.55 8.40 8.19 2vh3A1 ASP 55 HA 0.03 0.17 0.46 -0.75 4.63 4.54 2vh3A1 ASP 55 HB2 0.04 0.04 0.19 -0.04 2.71 2.93 2vh3A1 ASP 55 HB3 0.06 -0.00 0.05 -0.04 2.70 2.76 2vh3A1 PHE 56 H 0.15 0.57 -0.14 -0.55 8.34 8.37 2vh3A1 PHE 56 HA 0.07 0.01 0.40 -0.75 4.62 4.34 2vh3A1 PHE 56 HB2 -0.06 0.11 0.10 -0.04 3.15 3.26 2vh3A1 PHE 56 HB3 -0.06 0.06 0.21 -0.04 3.06 3.23 2vh3A1 PHE 56 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.07 2vh3A1 PHE 56 HE2 -0.06 0.01 -0.06 -0.04 7.38 7.22 2vh3A1 PHE 56 HZ 0.33 -0.00 -0.07 -0.04 7.32 7.54 2vh3A1 ASP 57 H 0.13 0.68 -0.09 -0.55 8.40 8.57 2vh3A1 ASP 57 HA -0.02 0.00 0.38 -0.75 4.63 4.24 2vh3A1 ASP 57 HB2 0.03 0.18 0.18 -0.04 2.71 3.05 2vh3A1 ASP 57 HB3 0.02 -0.06 0.03 -0.04 2.70 2.64 2vh3A1 SER 58 H 0.00 0.54 -0.29 -0.55 8.46 8.17 2vh3A1 SER 58 HA -0.03 0.00 0.45 -0.75 4.49 4.16 2vh3A1 SER 58 HB2 0.01 0.00 0.16 -0.04 3.95 4.07 2vh3A1 SER 58 HB3 -0.02 0.00 -0.01 -0.04 3.93 3.87 2vh3A1 ALA 59 H 0.00 0.64 -0.09 -0.55 8.40 8.40 2vh3A1 ALA 59 HA 0.03 0.00 0.41 -0.75 4.34 4.03 2vh3A1 ALA 59 HB3 0.25 0.03 0.07 -0.04 1.41 1.71 2vh3A1 VAL 60 H -0.17 0.60 -0.21 -0.55 8.24 7.91 2vh3A1 VAL 60 HA -0.18 -0.02 0.43 -0.75 4.13 3.61 2vh3A1 VAL 60 HB -0.15 0.15 0.18 -0.04 2.12 2.26 2vh3A1 VAL 60 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.77 2vh3A1 VAL 60 HG23 -0.45 0.02 -0.02 -0.04 0.95 0.46 2vh3A1 LYS 61 H -0.07 0.41 -0.17 -0.55 8.42 8.04 2vh3A1 LYS 61 HA -0.06 0.03 0.42 -0.75 4.32 3.96 2vh3A1 LYS 61 HB2 -0.06 0.19 0.20 -0.04 1.87 2.16 2vh3A1 LYS 61 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.67 2vh3A1 LYS 61 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2vh3A1 LYS 61 HG3 -0.04 0.17 0.10 -0.04 1.46 1.65 2vh3A1 LYS 61 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.64 2vh3A1 LYS 61 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2vh3A1 LYS 61 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2vh3A1 LYS 61 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2vh3A1 CYS 62 H -0.10 0.38 -0.25 -0.55 8.50 7.98 2vh3A1 CYS 62 HA -0.17 0.01 0.42 -0.75 4.58 4.09 2vh3A1 CYS 62 HB2 -0.32 0.19 0.12 -0.04 2.97 2.91 2vh3A1 CYS 62 HB3 -0.64 -0.02 0.06 -0.04 2.97 2.33 2vh3A1 THR 63 H -0.08 0.37 -0.33 -0.55 8.28 7.69 2vh3A1 THR 63 HA 0.10 0.10 0.36 -0.75 4.39 4.20 2vh3A1 THR 63 HB -0.16 -0.11 0.09 -0.04 4.32 4.10 2vh3A1 THR 63 HG23 -0.55 0.06 0.04 -0.04 1.22 0.72 2vh3A1 GLY 64 H -0.07 0.43 -0.30 -0.55 8.43 7.95 2vh3A1 GLY 64 HA2 -0.04 0.07 0.31 -0.51 4.01 3.83 2vh3A1 GLY 64 HA3 -0.04 0.02 0.55 -0.51 4.01 4.04 2vh3A1 CYS 65 H -0.07 0.04 -0.42 -0.55 8.50 7.51 2vh3A1 CYS 65 HA -0.03 -0.01 0.48 -0.75 4.58 4.27 2vh3A1 CYS 65 HB2 -0.05 0.08 0.01 -0.04 2.97 2.97 2vh3A1 CYS 65 HB3 -0.02 -0.08 0.02 -0.04 2.97 2.84 2vh3A1 LYS 66 H -0.01 0.58 0.34 -0.55 8.42 8.78 2vh3A1 LYS 66 HA -0.01 0.11 0.55 -0.75 4.32 4.22 2vh3A1 LYS 66 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 2vh3A1 LYS 66 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.69 2vh3A1 LYS 66 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2vh3A1 LYS 66 HG3 -0.01 0.07 -0.05 -0.04 1.46 1.42 2vh3A1 LYS 66 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2vh3A1 LYS 66 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 2vh3A1 LYS 66 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2vh3A1 LYS 66 HE3 -0.01 -0.01 -0.21 -0.04 2.99 2.72 2vh3A1 GLU 67 H 0.00 0.05 -0.05 -0.55 8.60 8.05 2vh3A1 GLU 67 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 2vh3A1 GLU 67 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 2vh3A1 GLU 67 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 2vh3A1 GLU 67 HG2 0.04 0.14 -0.28 -0.04 2.34 2.20 2vh3A1 GLU 67 HG3 0.02 -0.06 0.06 -0.04 2.34 2.32 2vh3A1 GLY 68 H 0.02 0.07 0.18 -0.55 8.43 8.15 2vh3A1 GLY 68 HA2 0.03 0.18 0.65 -0.51 4.01 4.36 2vh3A1 GLY 68 HA3 0.02 -0.02 0.28 -0.51 4.01 3.78 2vh3A1 VAL 69 H 0.08 0.24 0.01 -0.55 8.24 8.03 2vh3A1 VAL 69 HA 0.08 0.17 0.62 -0.75 4.13 4.25 2vh3A1 VAL 69 HB 0.32 0.00 0.10 -0.04 2.12 2.50 2vh3A1 VAL 69 HG13 0.22 -0.02 -0.23 -0.04 0.97 0.90 2vh3A1 VAL 69 HG23 0.18 0.03 -0.24 -0.04 0.95 0.87 2vh3A1 ASP 70 H 0.00 0.22 -0.09 -0.55 8.40 7.98 2vh3A1 ASP 70 HA -0.07 0.08 0.68 -0.75 4.63 4.56 2vh3A1 ASP 70 HB2 -0.10 0.05 0.05 -0.04 2.71 2.66 2vh3A1 ASP 70 HB3 -0.24 0.04 0.14 -0.04 2.70 2.60 2vh3A1 LEU 71 H -0.00 0.22 0.18 -0.55 8.37 8.22 2vh3A1 LEU 71 HA 0.08 0.16 0.39 -0.75 4.35 4.22 2vh3A1 LEU 71 HB2 0.04 -0.08 0.06 -0.04 1.64 1.62 2vh3A1 LEU 71 HB3 0.10 0.02 -0.00 -0.04 1.64 1.72 2vh3A1 LEU 71 HG 0.12 0.12 -0.05 -0.04 1.64 1.78 2vh3A1 LEU 71 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 2vh3A1 LEU 71 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.69 2vh3A1 HIS 72 H -0.19 0.03 -0.26 -0.55 8.41 7.45 2vh3A1 HIS 72 HA 0.06 0.00 0.24 -0.75 4.63 4.18 2vh3A1 HIS 72 HB2 0.06 0.27 -0.19 -0.04 3.26 3.36 2vh3A1 HIS 72 HB3 0.05 -0.09 0.13 -0.04 3.20 3.24 2vh3A1 HIS 72 HD2 0.05 0.07 -0.16 -0.04 6.97 6.89 2vh3A1 HIS 72 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2vh3A1 GLU 73 H 0.09 0.07 -0.20 -0.55 8.60 8.01 2vh3A1 GLU 73 HA 0.27 0.20 -0.05 -0.75 4.29 3.96 2vh3A1 GLU 73 HB2 0.03 0.06 -0.02 -0.04 2.09 2.12 2vh3A1 GLU 73 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.91 2vh3A1 GLU 73 HG2 0.06 0.01 -0.19 -0.04 2.34 2.18 2vh3A1 GLU 73 HG3 -0.02 0.14 0.02 -0.04 2.34 2.44 2vh3A1 GLY 74 H 0.11 -0.00 -0.42 -0.55 8.43 7.58 2vh3A1 GLY 74 HA2 0.12 0.17 0.68 -0.51 4.01 4.48 2vh3A1 GLY 74 HA3 0.09 0.00 0.25 -0.51 4.01 3.84 2vh3A1 ASN 75 H 0.12 0.61 -0.29 -0.55 8.53 8.43 2vh3A1 ASN 75 HA 0.06 0.20 0.80 -0.75 4.76 5.06 2vh3A1 ASN 75 HB2 0.08 0.00 -0.10 -0.04 2.88 2.82 2vh3A1 ASN 75 HB3 0.08 0.09 0.16 -0.04 2.79 3.08 2vh3A1 ASN 75 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 2vh3A1 ASN 75 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2vh3A1 PRO 76 HA -0.01 0.08 0.40 -0.51 4.44 4.40 2vh3A1 PRO 76 HB2 0.04 0.01 0.07 -0.04 2.28 2.36 2vh3A1 PRO 76 HB3 0.09 0.06 0.08 -0.04 2.02 2.21 2vh3A1 PRO 76 HG2 0.07 0.06 0.07 -0.04 2.03 2.19 2vh3A1 PRO 76 HG3 0.16 0.07 0.03 -0.04 2.03 2.24 2vh3A1 PRO 76 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 2vh3A1 PRO 76 HD3 0.09 0.35 -0.09 -0.04 3.65 3.96 2vh3A1 GLU 77 H 0.00 0.12 -0.27 -0.55 8.60 7.90 2vh3A1 GLU 77 HA -0.02 0.11 0.34 -0.75 4.29 3.96 2vh3A1 GLU 77 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2vh3A1 GLU 77 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2vh3A1 GLU 77 HG2 -0.04 -0.05 -0.13 -0.04 2.34 2.08 2vh3A1 GLU 77 HG3 -0.05 0.01 -0.24 -0.04 2.34 2.02 2vh3A1 LEU 78 H -0.03 0.49 -0.33 -0.55 8.37 7.95 2vh3A1 LEU 78 HA -0.06 0.15 0.94 -0.75 4.35 4.63 2vh3A1 LEU 78 HB2 -0.12 0.10 0.06 -0.04 1.64 1.65 2vh3A1 LEU 78 HB3 -0.36 -0.04 0.11 -0.04 1.64 1.31 2vh3A1 LEU 78 HG -0.13 -0.07 -0.12 -0.04 1.64 1.28 2vh3A1 LEU 78 HD13 -0.50 0.00 -0.03 -0.04 0.93 0.36 2vh3A1 LEU 78 HD23 -0.12 0.05 -0.18 -0.04 0.89 0.60 2vh3A1 ILE 79 H -0.05 0.34 -0.09 -0.55 8.25 7.90 2vh3A1 ILE 79 HA 0.05 0.22 0.34 -0.75 4.18 4.03 2vh3A1 ILE 79 HB -0.32 0.01 0.10 -0.04 1.89 1.64 2vh3A1 ILE 79 HG12 -0.12 0.05 -0.06 -0.04 1.49 1.32 2vh3A1 ILE 79 HG13 -0.68 -0.03 -0.03 -0.04 1.21 0.43 2vh3A1 ILE 79 HG23 -0.61 -0.01 -0.12 -0.04 0.93 0.15 2vh3A1 ILE 79 HD13 0.06 0.05 -0.16 -0.04 0.88 0.78 2vh3A1 GLU 80 H -0.03 0.18 -0.21 -0.55 8.60 7.99 2vh3A1 GLU 80 HA 0.13 0.09 0.38 -0.75 4.29 4.13 2vh3A1 GLU 80 HB2 0.02 0.01 0.05 -0.04 2.09 2.14 2vh3A1 GLU 80 HB3 0.06 0.02 0.02 -0.04 1.99 2.04 2vh3A1 GLU 80 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 2vh3A1 GLU 80 HG3 -0.05 -0.01 0.00 -0.04 2.34 2.24 2vh3A1 GLU 81 H 0.04 0.13 -0.21 -0.55 8.60 8.02 2vh3A1 GLU 81 HA 0.06 0.04 0.41 -0.75 4.29 4.04 2vh3A1 GLU 81 HB2 0.05 -0.00 0.08 -0.04 2.09 2.17 2vh3A1 GLU 81 HB3 0.02 -0.00 0.11 -0.04 1.99 2.07 2vh3A1 GLU 81 HG2 -0.00 0.03 0.15 -0.04 2.34 2.48 2vh3A1 GLU 81 HG3 0.11 0.06 -0.10 -0.04 2.34 2.36 2vh3A1 GLY 82 H 0.15 0.57 -0.24 -0.55 8.43 8.37 2vh3A1 GLY 82 HA2 0.17 0.09 0.39 -0.51 4.01 4.14 2vh3A1 GLY 82 HA3 0.20 0.18 0.28 -0.51 4.01 4.16 2vh3A1 PHE 83 H 0.21 0.61 -0.10 -0.55 8.34 8.50 2vh3A1 PHE 83 HA -0.03 0.01 0.50 -0.75 4.62 4.34 2vh3A1 PHE 83 HB2 -0.12 0.08 0.12 -0.04 3.15 3.19 2vh3A1 PHE 83 HB3 -0.23 0.06 0.13 -0.04 3.06 2.98 2vh3A1 PHE 83 HD2 -0.45 0.01 -0.08 -0.04 7.28 6.72 2vh3A1 PHE 83 HE2 -0.41 0.00 -0.12 -0.04 7.38 6.81 2vh3A1 PHE 83 HZ -0.10 -0.01 -0.03 -0.04 7.32 7.14 2vh3A1 GLU 84 H 0.10 0.61 -0.11 -0.55 8.60 8.65 2vh3A1 GLU 84 HA -0.05 -0.01 0.51 -0.75 4.29 3.99 2vh3A1 GLU 84 HB2 0.04 0.10 0.16 -0.04 2.09 2.35 2vh3A1 GLU 84 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2vh3A1 GLU 84 HG2 0.05 -0.06 0.03 -0.04 2.34 2.32 2vh3A1 GLU 84 HG3 0.10 0.13 0.06 -0.04 2.34 2.58 2vh3A1 LYS 85 H 0.05 0.52 -0.24 -0.55 8.42 8.18 2vh3A1 LYS 85 HA 0.01 -0.00 0.50 -0.75 4.32 4.07 2vh3A1 LYS 85 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 2vh3A1 LYS 85 HB3 0.07 0.21 0.13 -0.04 1.79 2.17 2vh3A1 LYS 85 HG2 0.06 -0.08 0.01 -0.04 1.46 1.40 2vh3A1 LYS 85 HG3 0.06 -0.01 -0.16 -0.04 1.46 1.31 2vh3A1 LYS 85 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 2vh3A1 LYS 85 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 2vh3A1 LYS 85 HE2 0.04 -0.03 0.05 -0.04 2.99 3.01 2vh3A1 LYS 85 HE3 0.04 0.11 0.08 -0.04 2.99 3.17 2vh3A1 PHE 86 H 0.07 0.52 -0.14 -0.55 8.34 8.23 2vh3A1 PHE 86 HA -0.09 -0.01 0.47 -0.75 4.62 4.24 2vh3A1 PHE 86 HB2 -0.26 -0.02 0.06 -0.04 3.15 2.88 2vh3A1 PHE 86 HB3 -0.51 0.16 0.22 -0.04 3.06 2.90 2vh3A1 PHE 86 HD2 -1.07 0.04 -0.04 -0.04 7.28 6.17 2vh3A1 PHE 86 HE2 -0.55 -0.02 -0.07 -0.04 7.38 6.70 2vh3A1 PHE 86 HZ -0.18 0.06 -0.06 -0.04 7.32 7.10 2vh3A1 LEU 87 H -0.26 0.54 -0.18 -0.55 8.37 7.92 2vh3A1 LEU 87 HA -0.57 -0.01 0.31 -0.75 4.35 3.32 2vh3A1 LEU 87 HB2 -0.17 0.08 0.17 -0.04 1.64 1.68 2vh3A1 LEU 87 HB3 -0.18 0.14 0.05 -0.04 1.64 1.61 2vh3A1 LEU 87 HG -0.61 0.23 0.03 -0.04 1.64 1.24 2vh3A1 LEU 87 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2vh3A1 LEU 87 HD23 -0.28 -0.02 -0.14 -0.04 0.89 0.41 2vh3A1 ALA 88 H -0.12 0.53 -0.17 -0.55 8.40 8.09 2vh3A1 ALA 88 HA -0.08 -0.00 0.36 -0.75 4.34 3.86 2vh3A1 ALA 88 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2vh3A1 SER 89 H -0.09 0.62 -0.13 -0.55 8.46 8.32 2vh3A1 SER 89 HA -0.02 0.04 0.41 -0.75 4.49 4.16 2vh3A1 SER 89 HB2 0.00 0.06 0.10 -0.04 3.95 4.08 2vh3A1 SER 89 HB3 0.04 -0.10 -0.01 -0.04 3.93 3.81 2vh3A1 LEU 90 H -0.23 0.53 -0.20 -0.55 8.37 7.93 2vh3A1 LEU 90 HA -0.03 0.01 0.53 -0.75 4.35 4.11 2vh3A1 LEU 90 HB2 -0.54 0.17 0.02 -0.04 1.64 1.25 2vh3A1 LEU 90 HB3 -0.20 -0.03 -0.01 -0.04 1.64 1.36 2vh3A1 LEU 90 HG 0.15 -0.01 -0.23 -0.04 1.64 1.52 2vh3A1 LEU 90 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.80 2vh3A1 LEU 90 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.60 2vh3A1 LYS 91 H -0.12 0.26 -0.56 -0.55 8.42 7.45 2vh3A1 LYS 91 HA -0.08 0.05 0.27 -0.75 4.32 3.81 2vh3A1 LYS 91 HB2 -0.04 0.11 0.01 -0.04 1.87 1.91 2vh3A1 LYS 91 HB3 -0.04 -0.09 0.14 -0.04 1.79 1.76 2vh3A1 LYS 91 HG2 -0.04 0.11 0.01 -0.04 1.46 1.49 2vh3A1 LYS 91 HG3 -0.04 0.03 -0.29 -0.04 1.46 1.12 2vh3A1 LYS 91 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2vh3A1 LYS 91 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 2vh3A1 LYS 91 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2vh3A1 LYS 91 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2vh3A1 ILE 92 H -0.18 0.55 -0.01 -0.55 8.25 8.06 2vh3A1 ILE 92 HA -0.08 0.12 0.76 -0.75 4.18 4.23 2vh3A1 ILE 92 HB -0.27 -0.06 0.02 -0.04 1.89 1.54 2vh3A1 ILE 92 HG12 -0.09 0.05 -0.17 -0.04 1.49 1.24 2vh3A1 ILE 92 HG13 -0.24 0.02 -0.38 -0.04 1.21 0.56 2vh3A1 ILE 92 HG23 -0.07 -0.00 -0.25 -0.04 0.93 0.57 2vh3A1 ILE 92 HD13 -0.38 -0.01 -0.14 -0.04 0.88 0.31 2vh3A1 ASP 93 H -0.05 0.18 0.11 -0.55 8.40 8.10 2vh3A1 ASP 93 HA -0.03 0.10 0.54 -0.75 4.63 4.49 2vh3A1 ASP 93 HB2 -0.02 0.14 0.11 -0.04 2.71 2.89 2vh3A1 ASP 93 HB3 -0.02 -0.06 0.11 -0.04 2.70 2.69 2vh3A1 ARG 94 H -0.01 0.21 0.17 -0.55 8.46 8.28 2vh3A1 ARG 94 HA 0.03 0.12 0.36 -0.75 4.34 4.09 2vh3A1 ARG 94 HB2 0.02 0.07 0.13 -0.04 1.90 2.07 2vh3A1 ARG 94 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 2vh3A1 ARG 94 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.66 2vh3A1 ARG 94 HG3 0.10 0.02 0.07 -0.04 1.67 1.82 2vh3A1 ARG 94 HD2 0.07 0.02 0.01 -0.04 3.22 3.28 2vh3A1 ARG 94 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 2vh3A1 LYS 95 H 0.00 0.07 -0.27 -0.55 8.42 7.67 2vh3A1 LYS 95 HA 0.02 0.11 0.51 -0.75 4.32 4.20 2vh3A1 LYS 95 HB2 -0.00 0.00 -0.00 -0.04 1.87 1.83 2vh3A1 LYS 95 HB3 0.00 0.04 0.05 -0.04 1.79 1.85 2vh3A1 LYS 95 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 2vh3A1 LYS 95 HG3 0.01 -0.08 0.02 -0.04 1.46 1.36 2vh3A1 LYS 95 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2vh3A1 LYS 95 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 2vh3A1 LYS 95 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 2vh3A1 LYS 95 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2vh3A1 ALA 96 H -0.00 0.48 -0.44 -0.55 8.40 7.89 2vh3A1 ALA 96 HA -0.01 0.10 0.51 -0.75 4.34 4.18 2vh3A1 ALA 96 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 2vh3A1 LEU 97 H 0.03 0.38 -0.40 -0.55 8.37 7.84 2vh3A1 LEU 97 HA 0.05 0.06 0.22 -0.75 4.35 3.92 2vh3A1 LEU 97 HB2 0.08 -0.00 0.08 -0.04 1.64 1.76 2vh3A1 LEU 97 HB3 0.14 0.01 -0.04 -0.04 1.64 1.71 2vh3A1 LEU 97 HG 0.10 0.29 0.15 -0.04 1.64 2.14 2vh3A1 LEU 97 HD13 0.24 -0.01 -0.00 -0.04 0.93 1.12 2vh3A1 LEU 97 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 2vh3A1 GLY 98 H 0.02 0.18 -0.14 -0.55 8.43 7.95 2vh3A1 GLY 98 HA2 0.02 0.08 0.39 -0.51 4.01 3.99 2vh3A1 GLY 98 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2vh3A1 SER 99 H -0.01 0.12 -0.24 -0.55 8.46 7.78 2vh3A1 SER 99 HA -0.02 0.04 0.34 -0.75 4.49 4.11 2vh3A1 SER 99 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 2vh3A1 SER 99 HB3 -0.04 0.09 0.12 -0.04 3.93 4.05 2vh3A1 LEU 100 H -0.11 0.57 -0.11 -0.55 8.37 8.17 2vh3A1 LEU 100 HA -0.42 0.03 0.33 -0.75 4.35 3.54 2vh3A1 LEU 100 HB2 -0.21 0.05 0.07 -0.04 1.64 1.51 2vh3A1 LEU 100 HB3 -0.94 -0.01 -0.01 -0.04 1.64 0.63 2vh3A1 LEU 100 HG -0.16 0.14 0.04 -0.04 1.64 1.61 2vh3A1 LEU 100 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.67 2vh3A1 LEU 100 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 2vh3A1 CYS 101 H -0.04 0.57 -0.13 -0.55 8.50 8.35 2vh3A1 CYS 101 HA 0.08 0.08 0.49 -0.75 4.58 4.47 2vh3A1 CYS 101 HB2 0.05 -0.04 -0.00 -0.04 2.97 2.93 2vh3A1 CYS 101 HB3 0.03 0.12 0.14 -0.04 2.97 3.22 2vh3A1 THR 102 H 0.01 0.53 -0.14 -0.55 8.28 8.14 2vh3A1 THR 102 HA 0.07 -0.01 0.42 -0.75 4.39 4.12 2vh3A1 THR 102 HB 0.03 -0.07 0.10 -0.04 4.32 4.34 2vh3A1 THR 102 HG23 0.02 0.09 0.05 -0.04 1.22 1.34 2vh3A1 LEU 103 H 0.02 0.38 -0.46 -0.55 8.37 7.76 2vh3A1 LEU 103 HA 0.08 0.01 0.64 -0.75 4.35 4.33 2vh3A1 LEU 103 HB2 0.02 0.19 0.11 -0.04 1.64 1.92 2vh3A1 LEU 103 HB3 0.20 -0.07 0.07 -0.04 1.64 1.80 2vh3A1 LEU 103 HG -0.01 0.18 -0.02 -0.04 1.64 1.76 2vh3A1 LEU 103 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2vh3A1 LEU 103 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 2vh3A1 PHE 104 H 0.30 0.57 -0.20 -0.55 8.34 8.45 2vh3A1 PHE 104 HA 0.17 0.02 0.46 -0.75 4.62 4.52 2vh3A1 PHE 104 HB2 0.16 -0.02 0.02 -0.04 3.15 3.27 2vh3A1 PHE 104 HB3 0.09 0.08 0.09 -0.04 3.06 3.28 2vh3A1 PHE 104 HD2 0.08 -0.00 -0.04 -0.04 7.28 7.28 2vh3A1 PHE 104 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 2vh3A1 PHE 104 HZ 0.05 -0.00 -0.06 -0.04 7.32 7.26 2vh3A1 GLN 105 H 0.15 0.24 -0.27 -0.55 8.47 8.04 2vh3A1 GLN 105 HA -0.10 0.07 0.38 -0.75 4.36 3.95 2vh3A1 GLN 105 HB2 0.08 -0.04 0.09 -0.04 2.15 2.24 2vh3A1 GLN 105 HB3 0.05 0.12 0.11 -0.04 2.02 2.26 2vh3A1 GLN 105 HG2 0.01 0.01 0.05 -0.04 2.40 2.42 2vh3A1 GLN 105 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 2vh3A1 GLN 105 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 2vh3A1 GLN 105 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2vh3A1 LYS 106 H 0.02 0.15 -0.30 -0.55 8.42 7.74 2vh3A1 LYS 106 HA -0.01 0.00 0.42 -0.75 4.32 3.97 2vh3A1 LYS 106 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2vh3A1 LYS 106 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 2vh3A1 LYS 106 HG2 0.01 0.00 -0.14 -0.04 1.46 1.28 2vh3A1 LYS 106 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 2vh3A1 LYS 106 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 2vh3A1 LYS 106 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2vh3A1 LYS 106 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2vh3A1 LYS 106 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2vh3A1 LEU 107 H -0.04 0.42 -0.21 -0.55 8.37 7.99 2vh3A1 LEU 107 HA -0.04 0.08 0.35 -0.75 4.35 3.99 2vh3A1 LEU 107 HB2 -0.03 0.06 0.11 -0.04 1.64 1.73 2vh3A1 LEU 107 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.58 2vh3A1 LEU 107 HG 0.11 0.10 -0.02 -0.04 1.64 1.78 2vh3A1 LEU 107 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 2vh3A1 LEU 107 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2vh3A1 ALA 109 HA -0.03 -0.03 0.31 -0.75 4.34 3.84 2vh3A1 ALA 109 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 2vh3A1 ILE 110 H 0.01 0.18 0.16 -0.55 8.25 8.06 2vh3A1 ILE 110 HA 0.10 0.06 0.42 -0.75 4.18 4.01 2vh3A1 ILE 110 HB 0.02 -0.07 0.07 -0.04 1.89 1.87 2vh3A1 ILE 110 HG12 0.02 0.03 0.04 -0.04 1.49 1.54 2vh3A1 ILE 110 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 2vh3A1 ILE 110 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 2vh3A1 ILE 110 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2vh3A1 PRO 111 HA -0.03 0.05 0.35 -0.51 4.44 4.30 2vh3A1 PRO 111 HB2 -0.01 0.02 -0.05 -0.04 2.28 2.20 2vh3A1 PRO 111 HB3 -0.04 0.01 0.10 -0.04 2.02 2.06 2vh3A1 PRO 111 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2vh3A1 PRO 111 HG3 -0.01 0.01 0.06 -0.04 2.03 2.04 2vh3A1 PRO 111 HD2 0.01 0.07 0.28 -0.04 3.68 4.00 2vh3A1 PRO 111 HD3 0.01 0.13 0.23 -0.04 3.65 3.97 2vh3A1 HIS 112 H -0.22 0.24 0.05 -0.55 8.41 7.93 2vh3A1 HIS 112 HA 0.00 0.17 0.24 -0.75 4.63 4.28 2vh3A1 HIS 112 HB2 -0.00 -0.02 0.09 -0.04 3.26 3.30 2vh3A1 HIS 112 HB3 -0.01 0.31 -0.11 -0.04 3.20 3.35 2vh3A1 HIS 112 HD2 -0.00 0.22 0.04 -0.04 6.97 7.17 2vh3A1 HIS 112 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70