============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 35 0.900 39.279 208.094-160.744 -99.200 -91.000 PHE 50 1.000 42.884 212.127-128.003 -99.200 -91.000 TYR 58 0.840 57.005 213.629-126.736 -99.200 -91.000 PHE 64 1.000 52.918 219.927-114.708 -99.200 -91.000 PHE 66 1.000 57.101 230.002-110.042 -99.200 -91.000 PHE 107 1.000 58.896 248.690-111.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vhnL1 MET 1 HA -0.00 -0.09 0.21 -0.75 4.52 3.88 2vhnL1 MET 1 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 2vhnL1 MET 1 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.99 2vhnL1 MET 1 HG2 -0.00 -0.02 -0.05 -0.04 2.63 2.52 2vhnL1 MET 1 HG3 -0.00 0.11 -0.16 -0.04 2.56 2.48 2vhnL1 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2vhnL1 ARG 2 H -0.00 0.06 0.06 -0.55 8.46 8.02 2vhnL1 ARG 2 HA -0.00 -0.01 0.36 -0.75 4.34 3.93 2vhnL1 ARG 2 HB2 -0.00 0.15 -0.06 -0.04 1.90 1.95 2vhnL1 ARG 2 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 2vhnL1 ARG 2 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 2vhnL1 ARG 2 HG3 -0.00 -0.08 0.13 -0.04 1.67 1.68 2vhnL1 ARG 2 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.17 2vhnL1 ARG 2 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.16 2vhnL1 LEU 3 H -0.00 0.04 0.18 -0.55 8.37 8.05 2vhnL1 LEU 3 HA -0.00 0.05 0.55 -0.75 4.35 4.19 2vhnL1 LEU 3 HB2 -0.00 -0.03 0.13 -0.04 1.64 1.70 2vhnL1 LEU 3 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 2vhnL1 LEU 3 HG -0.00 0.02 0.05 -0.04 1.64 1.67 2vhnL1 LEU 3 HD13 -0.00 0.03 0.07 -0.04 0.93 0.99 2vhnL1 LEU 3 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2vhnL1 ASN 4 H -0.00 0.05 0.10 -0.55 8.53 8.14 2vhnL1 ASN 4 HA -0.00 -0.04 0.38 -0.75 4.76 4.34 2vhnL1 ASN 4 HB2 -0.00 -0.04 -0.31 -0.04 2.88 2.50 2vhnL1 ASN 4 HB3 -0.00 0.13 0.14 -0.04 2.79 3.01 2vhnL1 ASN 4 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2vhnL1 ASN 4 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 2vhnL1 THR 5 H -0.00 0.09 0.12 -0.55 8.28 7.94 2vhnL1 THR 5 HA -0.00 -0.05 0.31 -0.75 4.39 3.90 2vhnL1 THR 5 HB -0.00 -0.05 0.02 -0.04 4.32 4.26 2vhnL1 THR 5 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.08 2vhnL1 LEU 6 H -0.00 0.02 -0.26 -0.55 8.37 7.58 2vhnL1 LEU 6 HA -0.00 0.22 0.66 -0.75 4.35 4.48 2vhnL1 LEU 6 HB2 -0.00 0.12 -0.21 -0.04 1.64 1.51 2vhnL1 LEU 6 HB3 -0.00 -0.02 -0.40 -0.04 1.64 1.19 2vhnL1 LEU 6 HG -0.00 -0.02 -0.19 -0.04 1.64 1.39 2vhnL1 LEU 6 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 2vhnL1 LEU 6 HD23 -0.00 0.06 -0.09 -0.04 0.89 0.82 2vhnL1 SER 7 H -0.00 -0.01 -0.04 -0.55 8.46 7.86 2vhnL1 SER 7 HA -0.00 0.02 0.27 -0.75 4.49 4.03 2vhnL1 SER 7 HB2 -0.00 0.12 0.26 -0.04 3.95 4.28 2vhnL1 SER 7 HB3 -0.00 -0.03 0.22 -0.04 3.93 4.08 2vhnL1 PRO 8 HA -0.00 0.21 0.95 -0.51 4.44 5.09 2vhnL1 PRO 8 HB2 -0.00 0.11 -0.17 -0.04 2.28 2.18 2vhnL1 PRO 8 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 2vhnL1 PRO 8 HG2 -0.00 0.12 0.02 -0.04 2.03 2.13 2vhnL1 PRO 8 HG3 -0.00 0.01 -0.05 -0.04 2.03 1.95 2vhnL1 PRO 8 HD2 -0.00 0.13 0.14 -0.04 3.68 3.91 2vhnL1 PRO 8 HD3 -0.00 0.08 0.07 -0.04 3.65 3.76 2vhnL1 ALA 9 H -0.00 0.20 -0.11 -0.55 8.40 7.94 2vhnL1 ALA 9 HA -0.00 0.08 0.31 -0.75 4.34 3.98 2vhnL1 ALA 9 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 2vhnL1 GLU 10 H -0.00 0.17 -0.66 -0.55 8.60 7.56 2vhnL1 GLU 10 HA -0.00 0.20 0.70 -0.75 4.29 4.43 2vhnL1 GLU 10 HB2 -0.00 0.04 -0.12 -0.04 2.09 1.97 2vhnL1 GLU 10 HB3 -0.00 -0.09 0.15 -0.04 1.99 2.01 2vhnL1 GLU 10 HG2 -0.00 0.13 0.06 -0.04 2.34 2.49 2vhnL1 GLU 10 HG3 -0.00 0.01 0.04 -0.04 2.34 2.36 2vhnL1 GLY 11 H -0.00 0.25 0.16 -0.55 8.43 8.29 2vhnL1 GLY 11 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.79 2vhnL1 GLY 11 HA3 -0.00 0.18 0.57 -0.51 4.01 4.25 2vhnL1 SER 12 H -0.00 0.08 0.07 -0.55 8.46 8.06 2vhnL1 SER 12 HA -0.00 0.17 0.48 -0.75 4.49 4.38 2vhnL1 SER 12 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2vhnL1 SER 12 HB3 -0.00 -0.23 0.22 -0.04 3.93 3.89 2vhnL1 LYS 13 H -0.00 -0.08 0.18 -0.55 8.42 7.97 2vhnL1 LYS 13 HA -0.00 0.25 0.63 -0.75 4.32 4.45 2vhnL1 LYS 13 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.82 2vhnL1 LYS 13 HB3 -0.00 0.05 0.09 -0.04 1.79 1.89 2vhnL1 LYS 13 HG2 -0.00 -0.09 -0.09 -0.04 1.46 1.24 2vhnL1 LYS 13 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 2vhnL1 LYS 13 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2vhnL1 LYS 13 HD3 -0.00 0.30 -0.13 -0.04 1.68 1.81 2vhnL1 LYS 13 HE2 -0.00 -0.08 -0.17 -0.04 2.99 2.70 2vhnL1 LYS 13 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2vhnL1 LYS 14 H -0.00 -0.11 0.13 -0.55 8.42 7.89 2vhnL1 LYS 14 HA -0.00 0.11 0.43 -0.75 4.32 4.11 2vhnL1 LYS 14 HB2 -0.00 0.01 0.18 -0.04 1.87 2.01 2vhnL1 LYS 14 HB3 -0.00 0.08 0.16 -0.04 1.79 1.98 2vhnL1 LYS 14 HG2 -0.00 0.05 0.15 -0.04 1.46 1.61 2vhnL1 LYS 14 HG3 -0.00 -0.08 0.14 -0.04 1.46 1.47 2vhnL1 LYS 14 HD2 -0.00 0.08 0.07 -0.04 1.69 1.81 2vhnL1 LYS 14 HD3 -0.00 0.05 0.07 -0.04 1.68 1.75 2vhnL1 LYS 14 HE2 -0.00 0.06 0.12 -0.04 2.99 3.13 2vhnL1 LYS 14 HE3 -0.00 0.11 0.05 -0.04 2.99 3.12 2vhnL1 ALA 15 H -0.00 0.05 0.02 -0.55 8.40 7.92 2vhnL1 ALA 15 HA -0.00 0.02 0.23 -0.75 4.34 3.83 2vhnL1 ALA 15 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 2vhnL1 GLY 16 H -0.00 -0.10 -0.50 -0.55 8.43 7.28 2vhnL1 GLY 16 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 2vhnL1 GLY 16 HA3 -0.00 -0.05 0.28 -0.51 4.01 3.73 2vhnL1 LYS 17 H -0.00 0.06 0.20 -0.55 8.42 8.13 2vhnL1 LYS 17 HA -0.00 0.09 0.03 -0.75 4.32 3.68 2vhnL1 LYS 17 HB2 -0.00 0.09 0.19 -0.04 1.87 2.10 2vhnL1 LYS 17 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 2vhnL1 LYS 17 HG2 -0.00 0.07 0.09 -0.04 1.46 1.58 2vhnL1 LYS 17 HG3 -0.00 -0.50 0.23 -0.04 1.46 1.15 2vhnL1 LYS 17 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 2vhnL1 LYS 17 HD3 -0.00 0.06 0.06 -0.04 1.68 1.76 2vhnL1 LYS 17 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2vhnL1 LYS 17 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2vhnL1 ARG 18 H -0.00 0.19 0.12 -0.55 8.46 8.21 2vhnL1 ARG 18 HA -0.00 0.08 0.70 -0.75 4.34 4.37 2vhnL1 ARG 18 HB2 -0.00 0.04 -0.00 -0.04 1.90 1.90 2vhnL1 ARG 18 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 2vhnL1 ARG 18 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 2vhnL1 ARG 18 HG3 -0.00 0.04 -0.43 -0.04 1.67 1.24 2vhnL1 ARG 18 HD2 -0.00 -0.19 -0.14 -0.04 3.22 2.84 2vhnL1 ARG 18 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 2vhnL1 LEU 19 H -0.00 0.00 0.17 -0.55 8.37 7.99 2vhnL1 LEU 19 HA -0.00 0.21 0.75 -0.75 4.35 4.55 2vhnL1 LEU 19 HB2 -0.00 -0.28 0.03 -0.04 1.64 1.35 2vhnL1 LEU 19 HB3 -0.00 0.12 0.10 -0.04 1.64 1.82 2vhnL1 LEU 19 HG -0.00 0.07 -0.03 -0.04 1.64 1.63 2vhnL1 LEU 19 HD13 -0.00 0.05 0.01 -0.04 0.93 0.96 2vhnL1 LEU 19 HD23 -0.00 -0.15 -0.03 -0.04 0.89 0.67 2vhnL1 GLY 20 H -0.00 0.07 -0.00 -0.55 8.43 7.95 2vhnL1 GLY 20 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2vhnL1 GLY 20 HA3 -0.00 0.25 0.68 -0.51 4.01 4.43 2vhnL1 ARG 21 H -0.00 0.01 -0.34 -0.55 8.46 7.57 2vhnL1 ARG 21 HA -0.00 0.29 0.84 -0.75 4.34 4.71 2vhnL1 ARG 21 HB2 -0.00 0.04 -0.11 -0.04 1.90 1.79 2vhnL1 ARG 21 HB3 -0.00 0.03 0.00 -0.04 1.80 1.79 2vhnL1 ARG 21 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.63 2vhnL1 ARG 21 HG3 -0.00 0.04 -0.05 -0.04 1.67 1.62 2vhnL1 ARG 21 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.12 2vhnL1 ARG 21 HD3 -0.00 0.06 -0.56 -0.04 3.22 2.68 2vhnL1 GLY 22 H -0.00 -0.10 -0.05 -0.55 8.43 7.73 2vhnL1 GLY 22 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 2vhnL1 GLY 22 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 2vhnL1 ILE 23 H -0.00 -0.18 -0.81 -0.55 8.25 6.71 2vhnL1 ILE 23 HA -0.00 0.23 0.63 -0.75 4.18 4.29 2vhnL1 ILE 23 HB -0.00 -0.16 0.11 -0.04 1.89 1.79 2vhnL1 ILE 23 HG12 -0.00 -0.16 -0.21 -0.04 1.49 1.08 2vhnL1 ILE 23 HG13 -0.00 0.03 -0.06 -0.04 1.21 1.14 2vhnL1 ILE 23 HG23 -0.00 0.05 0.08 -0.04 0.93 1.02 2vhnL1 ILE 23 HD13 -0.00 0.13 -0.43 -0.04 0.88 0.54 2vhnL1 GLY 24 H -0.00 0.07 0.05 -0.55 8.43 8.01 2vhnL1 GLY 24 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 2vhnL1 GLY 24 HA3 -0.00 0.12 0.57 -0.51 4.01 4.18 2vhnL1 SER 25 H -0.00 0.14 0.17 -0.55 8.46 8.23 2vhnL1 SER 25 HA -0.00 0.01 0.41 -0.75 4.49 4.15 2vhnL1 SER 25 HB2 -0.00 0.19 -0.43 -0.04 3.95 3.67 2vhnL1 SER 25 HB3 -0.00 -0.20 0.30 -0.04 3.93 3.99 2vhnL1 GLY 26 H -0.00 0.25 0.21 -0.55 8.43 8.34 2vhnL1 GLY 26 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 2vhnL1 GLY 26 HA3 -0.00 0.02 0.07 -0.51 4.01 3.59 2vhnL1 LEU 27 H -0.00 0.04 -0.76 -0.55 8.37 7.10 2vhnL1 LEU 27 HA -0.00 -0.06 0.31 -0.75 4.35 3.84 2vhnL1 LEU 27 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 2vhnL1 LEU 27 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 2vhnL1 LEU 27 HG 0.00 0.01 -0.10 -0.04 1.64 1.52 2vhnL1 LEU 27 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2vhnL1 LEU 27 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 2vhnL1 GLY 28 H -0.00 -0.02 0.01 -0.55 8.43 7.87 2vhnL1 GLY 28 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 2vhnL1 GLY 28 HA3 -0.00 -0.05 0.34 -0.51 4.01 3.79 2vhnL1 LYS 29 H -0.00 0.01 0.16 -0.55 8.42 8.04 2vhnL1 LYS 29 HA 0.00 0.10 0.57 -0.75 4.32 4.24 2vhnL1 LYS 29 HB2 -0.00 -0.00 0.16 -0.04 1.87 1.99 2vhnL1 LYS 29 HB3 -0.00 0.04 -0.00 -0.04 1.79 1.79 2vhnL1 LYS 29 HG2 0.00 0.04 0.13 -0.04 1.46 1.59 2vhnL1 LYS 29 HG3 0.00 0.00 0.15 -0.04 1.46 1.57 2vhnL1 LYS 29 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 2vhnL1 LYS 29 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.69 2vhnL1 LYS 29 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 2vhnL1 LYS 29 HE3 0.00 0.01 0.04 -0.04 2.99 3.01 2vhnL1 THR 30 H 0.00 0.13 0.17 -0.55 8.28 8.03 2vhnL1 THR 30 HA 0.00 0.11 0.70 -0.75 4.39 4.45 2vhnL1 THR 30 HB 0.01 -0.02 -0.01 -0.04 4.32 4.25 2vhnL1 THR 30 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2vhnL1 GLY 31 H 0.00 -0.04 0.14 -0.55 8.43 7.98 2vhnL1 GLY 31 HA2 0.00 -0.04 0.35 -0.51 4.01 3.81 2vhnL1 GLY 31 HA3 0.00 0.23 0.91 -0.51 4.01 4.65 2vhnL1 GLY 32 H -0.00 -0.12 0.04 -0.55 8.43 7.80 2vhnL1 GLY 32 HA2 -0.01 0.23 0.79 -0.51 4.01 4.51 2vhnL1 GLY 32 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 2vhnL1 ARG 33 H -0.02 0.03 0.08 -0.55 8.46 8.00 2vhnL1 ARG 33 HA -0.04 0.15 0.06 -0.75 4.34 3.76 2vhnL1 ARG 33 HB2 -0.04 0.02 0.15 -0.04 1.90 1.99 2vhnL1 ARG 33 HB3 -0.09 -0.09 0.17 -0.04 1.80 1.75 2vhnL1 ARG 33 HG2 -0.08 -0.07 0.13 -0.04 1.67 1.61 2vhnL1 ARG 33 HG3 -0.04 0.08 0.05 -0.04 1.67 1.71 2vhnL1 ARG 33 HD2 -0.04 0.01 0.04 -0.04 3.22 3.19 2vhnL1 ARG 33 HD3 -0.03 0.04 0.03 -0.04 3.22 3.22 2vhnL1 GLY 34 H -0.16 0.09 0.12 -0.55 8.43 7.94 2vhnL1 GLY 34 HA2 -0.10 0.09 0.22 -0.51 4.01 3.72 2vhnL1 GLY 34 HA3 -0.29 0.02 0.34 -0.51 4.01 3.56 2vhnL1 HIS 35 H -0.33 0.01 -0.15 -0.55 8.41 7.40 2vhnL1 HIS 35 HA -0.00 0.17 0.66 -0.75 4.63 4.70 2vhnL1 HIS 35 HB2 -0.00 0.06 0.14 -0.04 3.26 3.42 2vhnL1 HIS 35 HB3 -0.00 0.08 -0.01 -0.04 3.20 3.23 2vhnL1 HIS 35 HD2 -0.00 0.05 -0.07 -0.04 6.97 6.90 2vhnL1 HIS 35 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 2vhnL1 LYS 36 H 0.05 0.18 -0.12 -0.55 8.42 7.97 2vhnL1 LYS 36 HA 0.07 0.10 0.14 -0.75 4.32 3.87 2vhnL1 LYS 36 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 2vhnL1 LYS 36 HB3 0.02 0.05 0.12 -0.04 1.79 1.95 2vhnL1 LYS 36 HG2 0.01 -0.32 0.13 -0.04 1.46 1.24 2vhnL1 LYS 36 HG3 0.02 0.18 0.01 -0.04 1.46 1.62 2vhnL1 LYS 36 HD2 0.03 0.11 -0.09 -0.04 1.69 1.69 2vhnL1 LYS 36 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.51 2vhnL1 LYS 36 HE2 0.00 -0.25 0.11 -0.04 2.99 2.82 2vhnL1 LYS 36 HE3 0.01 0.12 0.01 -0.04 2.99 3.09 2vhnL1 GLY 37 H 0.02 0.07 0.06 -0.55 8.43 8.03 2vhnL1 GLY 37 HA2 0.01 0.00 0.38 -0.51 4.01 3.90 2vhnL1 GLY 37 HA3 0.02 0.19 0.84 -0.51 4.01 4.55 2vhnL1 GLN 38 H 0.02 0.30 -0.01 -0.55 8.47 8.22 2vhnL1 GLN 38 HA 0.02 0.08 0.19 -0.75 4.36 3.90 2vhnL1 GLN 38 HB2 0.02 -0.07 0.08 -0.04 2.15 2.14 2vhnL1 GLN 38 HB3 0.02 -0.13 -0.57 -0.04 2.02 1.30 2vhnL1 GLN 38 HG2 0.01 0.17 0.20 -0.04 2.40 2.74 2vhnL1 GLN 38 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 2vhnL1 GLN 38 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 2vhnL1 GLN 38 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2vhnL1 LYS 39 H 0.01 0.02 0.11 -0.55 8.42 8.00 2vhnL1 LYS 39 HA 0.00 -0.02 0.33 -0.75 4.32 3.87 2vhnL1 LYS 39 HB2 0.01 0.08 -0.49 -0.04 1.87 1.42 2vhnL1 LYS 39 HB3 0.00 -0.16 0.01 -0.04 1.79 1.60 2vhnL1 LYS 39 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2vhnL1 LYS 39 HG3 0.01 0.05 -0.05 -0.04 1.46 1.42 2vhnL1 LYS 39 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2vhnL1 LYS 39 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 2vhnL1 LYS 39 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2vhnL1 LYS 39 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2vhnL1 SER 40 H 0.00 0.03 0.08 -0.55 8.46 8.02 2vhnL1 SER 40 HA -0.00 0.11 0.46 -0.75 4.49 4.30 2vhnL1 SER 40 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 2vhnL1 SER 40 HB3 0.00 -0.16 0.13 -0.04 3.93 3.86 2vhnL1 ARG 41 H -0.00 0.08 0.01 -0.55 8.46 8.00 2vhnL1 ARG 41 HA -0.00 0.16 0.24 -0.75 4.34 3.99 2vhnL1 ARG 41 HB2 -0.00 -0.02 0.19 -0.04 1.90 2.02 2vhnL1 ARG 41 HB3 -0.00 0.04 0.18 -0.04 1.80 1.97 2vhnL1 ARG 41 HG2 -0.00 0.47 -0.75 -0.04 1.67 1.34 2vhnL1 ARG 41 HG3 -0.00 -0.10 -0.24 -0.04 1.67 1.29 2vhnL1 ARG 41 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2vhnL1 ARG 41 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2vhnL1 SER 42 H 0.00 0.10 -0.07 -0.55 8.46 7.94 2vhnL1 SER 42 HA 0.00 0.33 0.88 -0.75 4.49 4.95 2vhnL1 SER 42 HB2 0.00 0.13 0.15 -0.04 3.95 4.19 2vhnL1 SER 42 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2vhnL1 GLY 43 H 0.00 0.24 -0.23 -0.55 8.43 7.89 2vhnL1 GLY 43 HA2 0.00 0.13 0.33 -0.51 4.01 3.97 2vhnL1 GLY 43 HA3 0.01 0.18 0.65 -0.51 4.01 4.34 2vhnL1 GLY 44 H 0.01 0.38 -1.01 -0.55 8.43 7.26 2vhnL1 GLY 44 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 2vhnL1 GLY 44 HA3 0.00 -0.01 0.31 -0.51 4.01 3.81 2vhnL1 GLY 45 H 0.01 -0.24 -1.46 -0.55 8.43 6.19 2vhnL1 GLY 45 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 2vhnL1 GLY 45 HA3 0.01 0.13 0.07 -0.51 4.01 3.70 2vhnL1 VAL 46 H 0.01 0.11 -0.00 -0.55 8.24 7.80 2vhnL1 VAL 46 HA 0.01 0.16 0.64 -0.75 4.13 4.18 2vhnL1 VAL 46 HB 0.01 0.04 0.20 -0.04 2.12 2.33 2vhnL1 VAL 46 HG13 0.00 0.02 0.07 -0.04 0.97 1.03 2vhnL1 VAL 46 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 2vhnL1 ARG 47 H 0.01 0.12 -1.48 -0.55 8.46 6.55 2vhnL1 ARG 47 HA 0.02 0.23 0.70 -0.75 4.34 4.53 2vhnL1 ARG 47 HB2 0.02 -0.08 -0.22 -0.04 1.90 1.57 2vhnL1 ARG 47 HB3 0.02 0.07 -0.12 -0.04 1.80 1.73 2vhnL1 ARG 47 HG2 0.04 -0.06 0.06 -0.04 1.67 1.66 2vhnL1 ARG 47 HG3 0.03 0.05 -0.03 -0.04 1.67 1.68 2vhnL1 ARG 47 HD2 0.03 0.02 -0.00 -0.04 3.22 3.22 2vhnL1 ARG 47 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 2vhnL1 ARG 48 H 0.01 0.18 -0.32 -0.55 8.46 7.77 2vhnL1 ARG 48 HA 0.01 0.10 0.59 -0.75 4.34 4.29 2vhnL1 ARG 48 HB2 0.00 -0.02 0.10 -0.04 1.90 1.95 2vhnL1 ARG 48 HB3 -0.00 0.02 0.12 -0.04 1.80 1.90 2vhnL1 ARG 48 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 2vhnL1 ARG 48 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.64 2vhnL1 ARG 48 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 2vhnL1 ARG 48 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.02 2vhnL1 GLY 49 H 0.03 0.31 -0.05 -0.55 8.43 8.17 2vhnL1 GLY 49 HA2 -0.01 0.18 0.82 -0.51 4.01 4.49 2vhnL1 GLY 49 HA3 0.04 -0.02 0.17 -0.51 4.01 3.70 2vhnL1 PHE 50 H 0.15 0.16 0.12 -0.55 8.34 8.23 2vhnL1 PHE 50 HA -0.00 0.19 0.79 -0.75 4.62 4.85 2vhnL1 PHE 50 HB2 -0.00 -0.02 0.04 -0.04 3.15 3.12 2vhnL1 PHE 50 HB3 -0.00 0.08 -0.07 -0.04 3.06 3.03 2vhnL1 PHE 50 HD2 0.00 -0.16 -0.04 -0.04 7.28 7.04 2vhnL1 PHE 50 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.31 2vhnL1 PHE 50 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 2vhnL1 GLU 51 H 0.05 0.11 0.15 -0.55 8.60 8.37 2vhnL1 GLU 51 HA 0.04 0.11 0.24 -0.75 4.29 3.93 2vhnL1 GLU 51 HB2 -0.01 0.03 0.07 -0.04 2.09 2.15 2vhnL1 GLU 51 HB3 -0.05 0.00 0.17 -0.04 1.99 2.07 2vhnL1 GLU 51 HG2 0.05 0.01 -0.26 -0.04 2.34 2.11 2vhnL1 GLU 51 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 2vhnL1 GLY 52 H 0.36 0.07 -0.17 -0.55 8.43 8.14 2vhnL1 GLY 52 HA2 0.05 0.15 0.64 -0.51 4.01 4.34 2vhnL1 GLY 52 HA3 0.06 -0.03 0.17 -0.51 4.01 3.69 2vhnL1 GLY 53 H 0.07 0.11 0.05 -0.55 8.43 8.11 2vhnL1 GLY 53 HA2 -0.04 -0.09 0.26 -0.51 4.01 3.62 2vhnL1 GLY 53 HA3 -0.02 0.14 0.24 -0.51 4.01 3.86 2vhnL1 GLN 54 H -0.07 -0.00 0.12 -0.55 8.47 7.98 2vhnL1 GLN 54 HA -0.14 0.20 0.76 -0.75 4.36 4.42 2vhnL1 GLN 54 HB2 -0.06 0.03 0.10 -0.04 2.15 2.18 2vhnL1 GLN 54 HB3 -0.06 0.01 0.13 -0.04 2.02 2.06 2vhnL1 GLN 54 HG2 -0.04 0.01 0.00 -0.04 2.40 2.34 2vhnL1 GLN 54 HG3 -0.05 -0.19 0.05 -0.04 2.39 2.16 2vhnL1 GLN 54 HE21 -0.03 0.02 -0.07 -0.04 6.97 6.86 2vhnL1 GLN 54 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.56 2vhnL1 MET 55 H -0.06 -0.10 -0.13 -0.55 8.47 7.63 2vhnL1 MET 55 HA -0.11 0.15 0.22 -0.75 4.52 4.02 2vhnL1 MET 55 HB2 -0.06 0.17 0.12 -0.04 2.15 2.33 2vhnL1 MET 55 HB3 -0.03 -0.08 0.05 -0.04 2.03 1.93 2vhnL1 MET 55 HG2 -0.02 -0.03 0.00 -0.04 2.63 2.54 2vhnL1 MET 55 HG3 -0.01 0.01 -0.17 -0.04 2.56 2.34 2vhnL1 MET 55 HE3 -0.03 -0.00 -0.12 -0.04 2.10 1.91 2vhnL1 PRO 56 HA 0.04 0.16 0.37 -0.51 4.44 4.50 2vhnL1 PRO 56 HB2 0.10 -0.28 0.22 -0.04 2.28 2.28 2vhnL1 PRO 56 HB3 0.05 0.10 0.08 -0.04 2.02 2.20 2vhnL1 PRO 56 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 2vhnL1 PRO 56 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 2vhnL1 PRO 56 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 2vhnL1 PRO 56 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 2vhnL1 LEU 57 H 0.18 0.12 0.09 -0.55 8.37 8.21 2vhnL1 LEU 57 HA 0.61 0.03 0.48 -0.75 4.35 4.72 2vhnL1 LEU 57 HB2 0.01 -0.10 -0.24 -0.04 1.64 1.26 2vhnL1 LEU 57 HB3 0.01 0.04 0.06 -0.04 1.64 1.70 2vhnL1 LEU 57 HG -0.37 0.08 0.00 -0.04 1.64 1.31 2vhnL1 LEU 57 HD13 -0.07 0.01 0.08 -0.04 0.93 0.91 2vhnL1 LEU 57 HD23 -0.09 -0.03 -0.01 -0.04 0.89 0.71 2vhnL1 TYR 58 H 0.36 0.11 0.12 -0.55 8.29 8.34 2vhnL1 TYR 58 HA 0.01 -0.02 0.36 -0.75 4.56 4.16 2vhnL1 TYR 58 HB2 0.00 0.06 -0.26 -0.04 3.06 2.83 2vhnL1 TYR 58 HB3 0.00 0.10 0.05 -0.04 2.98 3.08 2vhnL1 TYR 58 HD2 0.00 -0.26 0.23 -0.04 7.15 7.08 2vhnL1 TYR 58 HE2 0.00 -0.00 0.05 -0.04 6.85 6.86 2vhnL1 ARG 59 H 0.13 1.01 1.03 -0.55 8.46 10.08 2vhnL1 ARG 59 HA 0.04 0.10 0.79 -0.75 4.34 4.51 2vhnL1 ARG 59 HB2 0.07 0.01 0.01 -0.04 1.90 1.95 2vhnL1 ARG 59 HB3 0.06 -0.04 0.18 -0.04 1.80 1.96 2vhnL1 ARG 59 HG2 0.11 0.67 0.57 -0.04 1.67 2.98 2vhnL1 ARG 59 HG3 0.10 0.05 0.15 -0.04 1.67 1.92 2vhnL1 ARG 59 HD2 0.08 -0.07 0.07 -0.04 3.22 3.26 2vhnL1 ARG 59 HD3 0.13 -0.09 0.09 -0.04 3.22 3.31 2vhnL1 ARG 60 H 0.07 -0.21 -0.05 -0.55 8.46 7.72 2vhnL1 ARG 60 HA 0.06 0.27 0.86 -0.75 4.34 4.78 2vhnL1 ARG 60 HB2 0.06 0.05 -0.08 -0.04 1.90 1.89 2vhnL1 ARG 60 HB3 0.04 -0.01 -0.11 -0.04 1.80 1.68 2vhnL1 ARG 60 HG2 0.07 -0.01 0.02 -0.04 1.67 1.70 2vhnL1 ARG 60 HG3 0.07 0.12 -0.16 -0.04 1.67 1.66 2vhnL1 ARG 60 HD2 0.06 0.00 -0.07 -0.04 3.22 3.17 2vhnL1 ARG 60 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 2vhnL1 LEU 61 H -0.02 -0.25 0.04 -0.55 8.37 7.60 2vhnL1 LEU 61 HA -0.05 0.21 0.45 -0.75 4.35 4.20 2vhnL1 LEU 61 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 2vhnL1 LEU 61 HB3 -0.36 -0.21 0.12 -0.04 1.64 1.15 2vhnL1 LEU 61 HG -0.14 0.09 0.14 -0.04 1.64 1.69 2vhnL1 LEU 61 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2vhnL1 LEU 61 HD23 -0.61 -0.00 -0.01 -0.04 0.89 0.23 2vhnL1 PRO 62 HA -0.05 0.13 0.59 -0.51 4.44 4.61 2vhnL1 PRO 62 HB2 -0.02 0.17 0.03 -0.04 2.28 2.41 2vhnL1 PRO 62 HB3 -0.08 -0.01 0.09 -0.04 2.02 1.98 2vhnL1 PRO 62 HG2 -0.04 0.15 -0.08 -0.04 2.03 2.02 2vhnL1 PRO 62 HG3 -0.18 -0.05 -0.07 -0.04 2.03 1.69 2vhnL1 PRO 62 HD2 -0.03 0.22 -0.30 -0.04 3.68 3.54 2vhnL1 PRO 62 HD3 -0.13 -0.34 -0.01 -0.04 3.65 3.13 2vhnL1 LYS 63 H 0.03 0.07 0.10 -0.55 8.42 8.07 2vhnL1 LYS 63 HA 0.25 0.26 0.86 -0.75 4.32 4.94 2vhnL1 LYS 63 HB2 0.06 -0.00 -0.03 -0.04 1.87 1.85 2vhnL1 LYS 63 HB3 0.08 0.03 0.06 -0.04 1.79 1.92 2vhnL1 LYS 63 HG2 0.09 0.04 0.12 -0.04 1.46 1.67 2vhnL1 LYS 63 HG3 0.14 0.05 0.17 -0.04 1.46 1.79 2vhnL1 LYS 63 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 2vhnL1 LYS 63 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2vhnL1 LYS 63 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 2vhnL1 LYS 63 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2vhnL1 PHE 64 H 0.35 0.07 0.14 -0.55 8.34 8.35 2vhnL1 PHE 64 HA 0.02 0.11 0.22 -0.75 4.62 4.21 2vhnL1 PHE 64 HB2 0.03 -0.00 0.11 -0.04 3.15 3.25 2vhnL1 PHE 64 HB3 0.04 0.03 0.06 -0.04 3.06 3.14 2vhnL1 PHE 64 HD2 0.02 -0.10 -0.03 -0.04 7.28 7.14 2vhnL1 PHE 64 HE2 0.01 0.03 -0.00 -0.04 7.38 7.39 2vhnL1 PHE 64 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2vhnL1 GLY 65 H 0.08 0.06 0.06 -0.55 8.43 8.08 2vhnL1 GLY 65 HA2 0.10 0.19 0.76 -0.51 4.01 4.55 2vhnL1 GLY 65 HA3 0.07 -0.01 0.38 -0.51 4.01 3.94 2vhnL1 PHE 66 H 0.14 0.20 0.09 -0.55 8.34 8.21 2vhnL1 PHE 66 HA 0.06 0.13 0.74 -0.75 4.62 4.79 2vhnL1 PHE 66 HB2 0.03 0.05 0.02 -0.04 3.15 3.20 2vhnL1 PHE 66 HB3 0.02 -0.05 0.04 -0.04 3.06 3.03 2vhnL1 PHE 66 HD2 0.02 -0.14 -0.01 -0.04 7.28 7.11 2vhnL1 PHE 66 HE2 0.01 -0.08 -0.04 -0.04 7.38 7.23 2vhnL1 PHE 66 HZ 0.00 -0.07 -0.03 -0.04 7.32 7.17 2vhnL1 THR 67 H 0.32 0.12 0.06 -0.55 8.28 8.22 2vhnL1 THR 67 HA -0.08 -0.04 0.33 -0.75 4.39 3.85 2vhnL1 THR 67 HB -0.01 0.09 -0.03 -0.04 4.32 4.33 2vhnL1 THR 67 HG23 0.06 -0.00 0.05 -0.04 1.22 1.28 2vhnL1 SER 68 H -0.15 0.02 0.14 -0.55 8.46 7.91 2vhnL1 SER 68 HA -0.30 0.07 0.17 -0.75 4.49 3.67 2vhnL1 SER 68 HB2 -0.10 0.09 0.02 -0.04 3.95 3.92 2vhnL1 SER 68 HB3 -0.11 0.00 0.12 -0.04 3.93 3.90 2vhnL1 ARG 69 H -0.16 0.11 0.14 -0.55 8.46 8.00 2vhnL1 ARG 69 HA -0.09 0.12 0.67 -0.75 4.34 4.29 2vhnL1 ARG 69 HB2 -0.03 -0.06 0.07 -0.04 1.90 1.84 2vhnL1 ARG 69 HB3 -0.06 0.06 0.14 -0.04 1.80 1.90 2vhnL1 ARG 69 HG2 -0.07 -0.03 0.18 -0.04 1.67 1.72 2vhnL1 ARG 69 HG3 -0.04 0.07 0.12 -0.04 1.67 1.78 2vhnL1 ARG 69 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 2vhnL1 ARG 69 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.20 2vhnL1 LYS 70 H -0.02 0.22 0.14 -0.55 8.42 8.20 2vhnL1 LYS 70 HA -0.02 0.12 0.37 -0.75 4.32 4.04 2vhnL1 LYS 70 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2vhnL1 LYS 70 HB3 -0.00 0.00 0.18 -0.04 1.79 1.92 2vhnL1 LYS 70 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 2vhnL1 LYS 70 HG3 0.00 0.05 0.08 -0.04 1.46 1.56 2vhnL1 LYS 70 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 2vhnL1 LYS 70 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 2vhnL1 LYS 70 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 2vhnL1 LYS 70 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 2vhnL1 ALA 71 H -0.02 -0.01 -1.30 -0.55 8.40 6.51 2vhnL1 ALA 71 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2vhnL1 ALA 71 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 2vhnL1 ALA 72 H 0.01 0.26 0.16 -0.55 8.40 8.27 2vhnL1 ALA 72 HA 0.00 0.05 0.21 -0.75 4.34 3.84 2vhnL1 ALA 72 HB3 0.02 -0.03 0.10 -0.04 1.41 1.47 2vhnL1 ILE 73 H 0.03 0.10 -0.10 -0.55 8.25 7.73 2vhnL1 ILE 73 HA 0.02 0.21 0.78 -0.75 4.18 4.44 2vhnL1 ILE 73 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 2vhnL1 ILE 73 HG12 0.01 0.00 -0.05 -0.04 1.49 1.42 2vhnL1 ILE 73 HG13 0.01 0.27 -0.08 -0.04 1.21 1.38 2vhnL1 ILE 73 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2vhnL1 ILE 73 HD13 0.01 -0.09 -0.29 -0.04 0.88 0.47 2vhnL1 THR 74 H 0.03 0.26 -0.10 -0.55 8.28 7.93 2vhnL1 THR 74 HA 0.14 0.05 0.41 -0.75 4.39 4.24 2vhnL1 THR 74 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 2vhnL1 THR 74 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.18 2vhnL1 ALA 75 H 0.06 0.63 -0.48 -0.55 8.40 8.07 2vhnL1 ALA 75 HA 0.02 -0.17 0.12 -0.75 4.34 3.56 2vhnL1 ALA 75 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2vhnL1 GLU 76 H 0.02 -0.02 0.08 -0.55 8.60 8.13 2vhnL1 GLU 76 HA 0.02 0.04 0.51 -0.75 4.29 4.10 2vhnL1 GLU 76 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2vhnL1 GLU 76 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 2vhnL1 GLU 76 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2vhnL1 GLU 76 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2vhnL1 ILE 77 H 0.01 0.11 -0.11 -0.55 8.25 7.71 2vhnL1 ILE 77 HA -0.00 -0.09 0.01 -0.75 4.18 3.35 2vhnL1 ILE 77 HB -0.01 -0.04 -0.03 -0.04 1.89 1.76 2vhnL1 ILE 77 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.31 2vhnL1 ILE 77 HG13 -0.00 -0.05 -0.87 -0.04 1.21 0.25 2vhnL1 ILE 77 HG23 -0.01 0.06 0.05 -0.04 0.93 1.00 2vhnL1 ILE 77 HD13 -0.01 0.12 0.10 -0.04 0.88 1.04 2vhnL1 ARG 78 H 0.00 0.11 0.07 -0.55 8.46 8.09 2vhnL1 ARG 78 HA 0.00 0.03 0.40 -0.75 4.34 4.02 2vhnL1 ARG 78 HB2 -0.00 0.05 0.08 -0.04 1.90 1.99 2vhnL1 ARG 78 HB3 0.00 -0.12 0.16 -0.04 1.80 1.80 2vhnL1 ARG 78 HG2 0.00 0.00 0.06 -0.04 1.67 1.70 2vhnL1 ARG 78 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 2vhnL1 ARG 78 HD2 0.00 0.05 0.01 -0.04 3.22 3.25 2vhnL1 ARG 78 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 2vhnL1 LEU 79 H -0.00 -0.06 0.20 -0.55 8.37 7.96 2vhnL1 LEU 79 HA -0.00 0.11 0.37 -0.75 4.35 4.07 2vhnL1 LEU 79 HB2 -0.00 0.11 -0.35 -0.04 1.64 1.36 2vhnL1 LEU 79 HB3 -0.00 0.09 0.08 -0.04 1.64 1.76 2vhnL1 LEU 79 HG 0.00 -0.43 0.11 -0.04 1.64 1.28 2vhnL1 LEU 79 HD13 0.00 -0.00 -0.34 -0.04 0.93 0.54 2vhnL1 LEU 79 HD23 -0.00 0.06 0.06 -0.04 0.89 0.97 2vhnL1 SER 80 H -0.00 -0.26 -0.61 -0.55 8.46 7.04 2vhnL1 SER 80 HA -0.00 0.21 0.50 -0.75 4.49 4.44 2vhnL1 SER 80 HB2 -0.00 0.17 0.13 -0.04 3.95 4.21 2vhnL1 SER 80 HB3 -0.00 -0.18 0.00 -0.04 3.93 3.71 2vhnL1 ASP 81 H -0.00 0.89 -0.27 -0.55 8.40 8.47 2vhnL1 ASP 81 HA -0.00 0.11 0.52 -0.75 4.63 4.49 2vhnL1 ASP 81 HB2 -0.01 0.17 -0.08 -0.04 2.71 2.76 2vhnL1 ASP 81 HB3 -0.01 -0.05 -0.10 -0.04 2.70 2.51 2vhnL1 LEU 82 H -0.01 0.17 -0.24 -0.55 8.37 7.75 2vhnL1 LEU 82 HA -0.01 -0.00 0.25 -0.75 4.35 3.84 2vhnL1 LEU 82 HB2 -0.01 0.16 0.16 -0.04 1.64 1.92 2vhnL1 LEU 82 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2vhnL1 LEU 82 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2vhnL1 LEU 82 HD13 -0.01 0.04 0.08 -0.04 0.93 1.00 2vhnL1 LEU 82 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 2vhnL1 ALA 83 H -0.00 0.21 -0.07 -0.55 8.40 7.99 2vhnL1 ALA 83 HA -0.00 -0.16 0.50 -0.75 4.34 3.92 2vhnL1 ALA 83 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 2vhnL1 LYS 84 H -0.00 -0.29 0.38 -0.55 8.42 7.95 2vhnL1 LYS 84 HA -0.00 -0.02 0.48 -0.75 4.32 4.02 2vhnL1 LYS 84 HB2 -0.00 0.25 -1.04 -0.04 1.87 1.04 2vhnL1 LYS 84 HB3 -0.00 0.40 -0.29 -0.04 1.79 1.85 2vhnL1 LYS 84 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.39 2vhnL1 LYS 84 HG3 -0.00 -0.04 0.10 -0.04 1.46 1.47 2vhnL1 LYS 84 HD2 -0.00 0.70 0.15 -0.04 1.69 2.49 2vhnL1 LYS 84 HD3 -0.00 -0.15 0.02 -0.04 1.68 1.50 2vhnL1 LYS 84 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.87 2vhnL1 LYS 84 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2vhnL1 VAL 85 H -0.01 0.20 0.46 -0.55 8.24 8.35 2vhnL1 VAL 85 HA -0.01 0.10 0.53 -0.75 4.13 4.00 2vhnL1 VAL 85 HB -0.01 0.13 0.12 -0.04 2.12 2.32 2vhnL1 VAL 85 HG13 -0.01 -0.08 0.09 -0.04 0.97 0.93 2vhnL1 VAL 85 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2vhnL1 GLU 86 H -0.01 -0.23 0.15 -0.55 8.60 7.97 2vhnL1 GLU 86 HA -0.00 0.10 0.45 -0.75 4.29 4.09 2vhnL1 GLU 86 HB2 -0.01 0.19 0.03 -0.04 2.09 2.26 2vhnL1 GLU 86 HB3 -0.01 -0.04 -0.20 -0.04 1.99 1.70 2vhnL1 GLU 86 HG2 -0.01 0.04 0.09 -0.04 2.34 2.42 2vhnL1 GLU 86 HG3 -0.01 0.01 0.20 -0.04 2.34 2.50 2vhnL1 GLY 87 H -0.01 -0.12 0.11 -0.55 8.43 7.87 2vhnL1 GLY 87 HA2 -0.01 0.00 0.40 -0.51 4.01 3.90 2vhnL1 GLY 87 HA3 -0.00 0.12 0.31 -0.51 4.01 3.93 2vhnL1 GLY 88 H -0.01 0.14 0.01 -0.55 8.43 8.03 2vhnL1 GLY 88 HA2 -0.01 -0.24 0.40 -0.51 4.01 3.65 2vhnL1 GLY 88 HA3 -0.01 0.14 0.20 -0.51 4.01 3.84 2vhnL1 VAL 89 H -0.01 0.54 0.31 -0.55 8.24 8.53 2vhnL1 VAL 89 HA -0.01 0.08 0.45 -0.75 4.13 3.90 2vhnL1 VAL 89 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 2vhnL1 VAL 89 HG13 -0.01 0.06 0.14 -0.04 0.97 1.13 2vhnL1 VAL 89 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.95 2vhnL1 VAL 90 H -0.01 0.77 0.23 -0.55 8.24 8.67 2vhnL1 VAL 90 HA -0.01 0.09 0.58 -0.75 4.13 4.02 2vhnL1 VAL 90 HB -0.01 -0.14 -0.23 -0.04 2.12 1.69 2vhnL1 VAL 90 HG13 -0.01 0.13 -0.02 -0.04 0.97 1.02 2vhnL1 VAL 90 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.76 2vhnL1 ASP 91 H -0.02 0.24 0.02 -0.55 8.40 8.09 2vhnL1 ASP 91 HA -0.04 0.38 1.00 -0.75 4.63 5.22 2vhnL1 ASP 91 HB2 -0.04 -0.10 0.18 -0.04 2.71 2.71 2vhnL1 ASP 91 HB3 -0.03 0.04 -0.17 -0.04 2.70 2.50 2vhnL1 LEU 92 H -0.02 0.06 -0.15 -0.55 8.37 7.71 2vhnL1 LEU 92 HA -0.01 -0.02 0.15 -0.75 4.35 3.71 2vhnL1 LEU 92 HB2 -0.03 0.07 -0.21 -0.04 1.64 1.43 2vhnL1 LEU 92 HB3 -0.02 0.10 0.04 -0.04 1.64 1.71 2vhnL1 LEU 92 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 2vhnL1 LEU 92 HD13 -0.01 -0.05 -0.39 -0.04 0.93 0.45 2vhnL1 LEU 92 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.69 2vhnL1 ASN 93 H -0.03 0.16 0.31 -0.55 8.53 8.43 2vhnL1 ASN 93 HA -0.01 0.04 0.39 -0.75 4.76 4.42 2vhnL1 ASN 93 HB2 -0.02 -0.20 -0.08 -0.04 2.88 2.54 2vhnL1 ASN 93 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.76 2vhnL1 ASN 93 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.86 2vhnL1 ASN 93 HD22 -0.02 -0.01 0.10 -0.04 7.74 7.76 2vhnL1 THR 94 H -0.01 -0.04 -0.09 -0.55 8.28 7.59 2vhnL1 THR 94 HA -0.01 0.08 0.50 -0.75 4.39 4.21 2vhnL1 THR 94 HB -0.01 0.03 0.05 -0.04 4.32 4.35 2vhnL1 THR 94 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.19 2vhnL1 LEU 95 H -0.01 -0.04 -0.03 -0.55 8.37 7.75 2vhnL1 LEU 95 HA -0.01 0.19 0.41 -0.75 4.35 4.19 2vhnL1 LEU 95 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 2vhnL1 LEU 95 HB3 -0.01 0.01 0.21 -0.04 1.64 1.81 2vhnL1 LEU 95 HG -0.01 -0.08 -0.01 -0.04 1.64 1.50 2vhnL1 LEU 95 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 2vhnL1 LEU 95 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 2vhnL1 LYS 96 H -0.01 0.57 -0.36 -0.55 8.42 8.07 2vhnL1 LYS 96 HA -0.01 0.16 0.85 -0.75 4.32 4.57 2vhnL1 LYS 96 HB2 -0.01 -0.23 0.02 -0.04 1.87 1.61 2vhnL1 LYS 96 HB3 -0.01 -0.03 -0.14 -0.04 1.79 1.56 2vhnL1 LYS 96 HG2 -0.01 -0.10 -0.05 -0.04 1.46 1.26 2vhnL1 LYS 96 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 2vhnL1 LYS 96 HD2 -0.01 -0.09 -1.02 -0.04 1.69 0.53 2vhnL1 LYS 96 HD3 -0.02 -0.51 -0.02 -0.04 1.68 1.09 2vhnL1 LYS 96 HE2 -0.01 0.12 0.11 -0.04 2.99 3.17 2vhnL1 LYS 96 HE3 -0.01 -0.15 -0.00 -0.04 2.99 2.79 2vhnL1 ALA 97 H -0.01 0.11 0.11 -0.55 8.40 8.07 2vhnL1 ALA 97 HA -0.00 0.18 0.50 -0.75 4.34 4.25 2vhnL1 ALA 97 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 2vhnL1 ALA 98 H -0.00 0.04 0.07 -0.55 8.40 7.96 2vhnL1 ALA 98 HA -0.00 0.08 0.28 -0.75 4.34 3.94 2vhnL1 ALA 98 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.38 2vhnL1 ASN 99 H -0.00 -0.01 0.16 -0.55 8.53 8.13 2vhnL1 ASN 99 HA -0.00 0.26 0.86 -0.75 4.76 5.12 2vhnL1 ASN 99 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 2vhnL1 ASN 99 HB3 -0.00 0.02 -0.03 -0.04 2.79 2.75 2vhnL1 ASN 99 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 2vhnL1 ASN 99 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 2vhnL1 ILE 100 H -0.00 -0.01 0.09 -0.55 8.25 7.77 2vhnL1 ILE 100 HA -0.00 0.25 0.67 -0.75 4.18 4.35 2vhnL1 ILE 100 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 2vhnL1 ILE 100 HG12 -0.00 0.20 -0.25 -0.04 1.49 1.41 2vhnL1 ILE 100 HG13 -0.00 -0.23 -0.52 -0.04 1.21 0.42 2vhnL1 ILE 100 HG23 0.00 0.02 0.09 -0.04 0.93 0.99 2vhnL1 ILE 100 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2vhnL1 ILE 101 H -0.00 0.25 0.02 -0.55 8.25 7.98 2vhnL1 ILE 101 HA 0.00 0.14 0.74 -0.75 4.18 4.31 2vhnL1 ILE 101 HB -0.00 0.11 0.01 -0.04 1.89 1.96 2vhnL1 ILE 101 HG12 -0.00 0.02 0.02 -0.04 1.49 1.49 2vhnL1 ILE 101 HG13 -0.00 0.04 -0.15 -0.04 1.21 1.06 2vhnL1 ILE 101 HG23 0.00 0.00 0.07 -0.04 0.93 0.96 2vhnL1 ILE 101 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2vhnL1 GLY 102 H 0.00 -0.04 -0.63 -0.55 8.43 7.22 2vhnL1 GLY 102 HA2 0.00 0.19 0.02 -0.51 4.01 3.70 2vhnL1 GLY 102 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 2vhnL1 ILE 103 H 0.00 0.46 -0.02 -0.55 8.25 8.14 2vhnL1 ILE 103 HA 0.00 0.13 0.62 -0.75 4.18 4.18 2vhnL1 ILE 103 HB 0.01 -0.27 0.19 -0.04 1.89 1.78 2vhnL1 ILE 103 HG12 0.01 0.17 -0.24 -0.04 1.49 1.39 2vhnL1 ILE 103 HG13 0.02 -0.11 -0.06 -0.04 1.21 1.01 2vhnL1 ILE 103 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 2vhnL1 ILE 103 HD13 0.01 0.13 -0.01 -0.04 0.88 0.97 2vhnL1 GLN 104 H 0.01 -0.00 0.05 -0.55 8.47 7.98 2vhnL1 GLN 104 HA 0.01 0.21 0.65 -0.75 4.36 4.47 2vhnL1 GLN 104 HB2 0.01 -0.07 0.23 -0.04 2.15 2.28 2vhnL1 GLN 104 HB3 0.01 0.04 0.17 -0.04 2.02 2.19 2vhnL1 GLN 104 HG2 0.01 0.01 0.05 -0.04 2.40 2.42 2vhnL1 GLN 104 HG3 0.01 0.08 -0.04 -0.04 2.39 2.40 2vhnL1 GLN 104 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2vhnL1 GLN 104 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 2vhnL1 ILE 105 H 0.02 0.18 0.14 -0.55 8.25 8.05 2vhnL1 ILE 105 HA 0.02 0.18 0.84 -0.75 4.18 4.47 2vhnL1 ILE 105 HB 0.02 -0.03 0.10 -0.04 1.89 1.95 2vhnL1 ILE 105 HG12 0.01 0.15 -0.15 -0.04 1.49 1.45 2vhnL1 ILE 105 HG13 0.01 -0.09 -0.40 -0.04 1.21 0.69 2vhnL1 ILE 105 HG23 0.02 0.00 -0.12 -0.04 0.93 0.80 2vhnL1 ILE 105 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2vhnL1 GLU 106 H 0.04 0.15 0.06 -0.55 8.60 8.31 2vhnL1 GLU 106 HA 0.07 0.19 0.96 -0.75 4.29 4.75 2vhnL1 GLU 106 HB2 0.09 0.16 0.18 -0.04 2.09 2.49 2vhnL1 GLU 106 HB3 0.06 -0.08 0.03 -0.04 1.99 1.96 2vhnL1 GLU 106 HG2 0.03 -0.07 -0.06 -0.04 2.34 2.20 2vhnL1 GLU 106 HG3 0.03 -0.10 -0.70 -0.04 2.34 1.54 2vhnL1 PHE 107 H 0.11 0.46 0.31 -0.55 8.34 8.66 2vhnL1 PHE 107 HA 0.00 0.05 0.42 -0.75 4.62 4.33 2vhnL1 PHE 107 HB2 0.00 0.20 -0.28 -0.04 3.15 3.03 2vhnL1 PHE 107 HB3 0.00 -0.00 -0.16 -0.04 3.06 2.86 2vhnL1 PHE 107 HD2 0.00 0.10 -0.00 -0.04 7.28 7.34 2vhnL1 PHE 107 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2vhnL1 PHE 107 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 2vhnL1 ALA 108 H -0.57 -0.02 0.13 -0.55 8.40 7.39 2vhnL1 ALA 108 HA -0.01 0.17 1.06 -0.75 4.34 4.81 2vhnL1 ALA 108 HB3 -0.14 0.05 0.04 -0.04 1.41 1.32 2vhnL1 LYS 109 H -0.28 -0.05 0.10 -0.55 8.42 7.63 2vhnL1 LYS 109 HA 0.01 -0.10 0.23 -0.75 4.32 3.70 2vhnL1 LYS 109 HB2 0.08 0.48 -0.12 -0.04 1.87 2.27 2vhnL1 LYS 109 HB3 0.05 -0.35 0.15 -0.04 1.79 1.60 2vhnL1 LYS 109 HG2 0.21 -0.06 -0.03 -0.04 1.46 1.54 2vhnL1 LYS 109 HG3 0.24 0.01 -0.17 -0.04 1.46 1.50 2vhnL1 LYS 109 HD2 0.07 0.10 -0.06 -0.04 1.69 1.76 2vhnL1 LYS 109 HD3 0.07 -0.17 -0.02 -0.04 1.68 1.52 2vhnL1 LYS 109 HE2 0.13 -0.01 -0.04 -0.04 2.99 3.03 2vhnL1 LYS 109 HE3 0.07 0.04 -0.04 -0.04 2.99 3.02 2vhnL1 VAL 110 H 0.02 -0.19 0.05 -0.55 8.24 7.57 2vhnL1 VAL 110 HA -0.01 0.31 0.68 -0.75 4.13 4.36 2vhnL1 VAL 110 HB -0.00 -0.39 0.01 -0.04 2.12 1.70 2vhnL1 VAL 110 HG13 -0.01 0.08 -0.08 -0.04 0.97 0.92 2vhnL1 VAL 110 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.66 2vhnL1 ILE 111 H 0.02 -0.10 0.12 -0.55 8.25 7.74 2vhnL1 ILE 111 HA 0.01 -0.04 0.37 -0.75 4.18 3.78 2vhnL1 ILE 111 HB 0.01 -0.00 0.09 -0.04 1.89 1.96 2vhnL1 ILE 111 HG12 0.01 -0.09 -0.32 -0.04 1.49 1.05 2vhnL1 ILE 111 HG13 0.01 0.00 -0.10 -0.04 1.21 1.08 2vhnL1 ILE 111 HG23 0.01 0.10 -0.43 -0.04 0.93 0.58 2vhnL1 ILE 111 HD13 0.00 -0.07 -0.16 -0.04 0.88 0.62 2vhnL1 LEU 112 H 0.01 0.19 0.07 -0.55 8.37 8.09 2vhnL1 LEU 112 HA 0.00 0.19 0.87 -0.75 4.35 4.66 2vhnL1 LEU 112 HB2 0.01 -0.12 0.14 -0.04 1.64 1.62 2vhnL1 LEU 112 HB3 0.01 0.12 0.27 -0.04 1.64 2.00 2vhnL1 LEU 112 HG 0.01 -0.35 -0.01 -0.04 1.64 1.24 2vhnL1 LEU 112 HD13 0.00 0.04 0.01 -0.04 0.93 0.94 2vhnL1 LEU 112 HD23 0.00 0.08 -0.11 -0.04 0.89 0.82 2vhnL1 ALA 113 H 0.00 0.17 -0.09 -0.55 8.40 7.93 2vhnL1 ALA 113 HA 0.00 0.24 0.72 -0.75 4.34 4.55 2vhnL1 ALA 113 HB3 0.00 -0.12 0.23 -0.04 1.41 1.48 2vhnL1 GLY 114 H 0.00 -0.03 0.14 -0.55 8.43 7.99 2vhnL1 GLY 114 HA2 0.00 0.18 0.70 -0.51 4.01 4.37 2vhnL1 GLY 114 HA3 0.00 0.04 0.29 -0.51 4.01 3.82 2vhnL1 GLU 115 H 0.00 0.15 0.10 -0.55 8.60 8.30 2vhnL1 GLU 115 HA -0.00 0.02 0.28 -0.75 4.29 3.84 2vhnL1 GLU 115 HB2 -0.00 -0.10 -0.41 -0.04 2.09 1.54 2vhnL1 GLU 115 HB3 -0.00 0.23 -0.09 -0.04 1.99 2.08 2vhnL1 GLU 115 HG2 -0.00 0.11 -0.03 -0.04 2.34 2.38 2vhnL1 GLU 115 HG3 -0.00 -0.16 0.05 -0.04 2.34 2.19 2vhnL1 VAL 116 H -0.00 0.10 -0.06 -0.55 8.24 7.73 2vhnL1 VAL 116 HA -0.00 0.29 0.46 -0.75 4.13 4.12 2vhnL1 VAL 116 HB -0.00 -0.11 0.10 -0.04 2.12 2.07 2vhnL1 VAL 116 HG13 -0.00 0.06 -0.02 -0.04 0.97 0.96 2vhnL1 VAL 116 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.76 2vhnL1 THR 117 H -0.00 0.20 -0.05 -0.55 8.28 7.88 2vhnL1 THR 117 HA -0.00 0.05 0.36 -0.75 4.39 4.04 2vhnL1 THR 117 HB -0.00 0.28 0.32 -0.04 4.32 4.87 2vhnL1 THR 117 HG23 -0.00 -0.15 0.02 -0.04 1.22 1.05 2vhnL1 THR 118 H -0.00 0.14 0.03 -0.55 8.28 7.90 2vhnL1 THR 118 HA -0.00 0.41 0.42 -0.75 4.39 4.46 2vhnL1 THR 118 HB -0.00 0.02 0.02 -0.04 4.32 4.32 2vhnL1 THR 118 HG23 -0.00 -0.03 -0.20 -0.04 1.22 0.95 2vhnL1 PRO 119 HA -0.00 0.10 0.70 -0.51 4.44 4.72 2vhnL1 PRO 119 HB2 -0.00 -0.04 0.15 -0.04 2.28 2.35 2vhnL1 PRO 119 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2vhnL1 PRO 119 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2vhnL1 PRO 119 HG3 -0.00 0.08 0.04 -0.04 2.03 2.10 2vhnL1 PRO 119 HD2 -0.00 0.02 0.18 -0.04 3.68 3.83 2vhnL1 PRO 119 HD3 -0.00 0.19 0.03 -0.04 3.65 3.83 2vhnL1 VAL 120 H -0.00 0.24 0.10 -0.55 8.24 8.02 2vhnL1 VAL 120 HA -0.01 -0.15 0.41 -0.75 4.13 3.64 2vhnL1 VAL 120 HB -0.01 0.10 0.22 -0.04 2.12 2.39 2vhnL1 VAL 120 HG13 -0.01 -0.03 -0.31 -0.04 0.97 0.59 2vhnL1 VAL 120 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 2vhnL1 THR 121 H -0.01 0.16 0.20 -0.55 8.28 8.08 2vhnL1 THR 121 HA -0.01 0.36 0.97 -0.75 4.39 4.96 2vhnL1 THR 121 HB -0.01 0.01 0.03 -0.04 4.32 4.32 2vhnL1 THR 121 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 2vhnL1 VAL 122 H -0.01 0.36 0.03 -0.55 8.24 8.07 2vhnL1 VAL 122 HA -0.02 0.24 0.92 -0.75 4.13 4.51 2vhnL1 VAL 122 HB -0.02 0.00 0.09 -0.04 2.12 2.15 2vhnL1 VAL 122 HG13 -0.03 0.06 -0.04 -0.04 0.97 0.91 2vhnL1 VAL 122 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.73 2vhnL1 ARG 123 H -0.02 0.20 0.05 -0.55 8.46 8.14 2vhnL1 ARG 123 HA -0.03 0.03 0.77 -0.75 4.34 4.36 2vhnL1 ARG 123 HB2 -0.02 -0.26 0.25 -0.04 1.90 1.83 2vhnL1 ARG 123 HB3 -0.02 0.00 0.10 -0.04 1.80 1.85 2vhnL1 ARG 123 HG2 -0.02 0.09 0.03 -0.04 1.67 1.73 2vhnL1 ARG 123 HG3 -0.02 0.06 -0.14 -0.04 1.67 1.53 2vhnL1 ARG 123 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2vhnL1 ARG 123 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 2vhnL1 GLY 124 H -0.05 0.09 0.32 -0.55 8.43 8.24 2vhnL1 GLY 124 HA2 -0.07 -0.02 0.43 -0.51 4.01 3.85 2vhnL1 GLY 124 HA3 -0.06 0.24 0.94 -0.51 4.01 4.62 2vhnL1 LEU 125 H -0.08 -0.23 0.14 -0.55 8.37 7.66 2vhnL1 LEU 125 HA -0.11 -0.14 0.32 -0.75 4.35 3.67 2vhnL1 LEU 125 HB2 -0.56 -0.04 -0.03 -0.04 1.64 0.97 2vhnL1 LEU 125 HB3 -0.17 -0.04 0.08 -0.04 1.64 1.47 2vhnL1 LEU 125 HG -0.18 -0.20 -0.86 -0.04 1.64 0.35 2vhnL1 LEU 125 HD13 -0.56 0.03 0.07 -0.04 0.93 0.43 2vhnL1 LEU 125 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.66 2vhnL1 ARG 126 H -0.06 0.03 0.03 -0.55 8.46 7.91 2vhnL1 ARG 126 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 2vhnL1 ARG 126 HB2 -0.36 -0.09 -0.40 -0.04 1.90 1.01 2vhnL1 ARG 126 HB3 -0.08 0.09 0.07 -0.04 1.80 1.83 2vhnL1 ARG 126 HG2 0.35 0.03 0.00 -0.04 1.67 2.01 2vhnL1 ARG 126 HG3 0.25 -0.03 -0.02 -0.04 1.67 1.83 2vhnL1 ARG 126 HD2 0.05 0.07 0.04 -0.04 3.22 3.34 2vhnL1 ARG 126 HD3 0.11 0.05 -0.01 -0.04 3.22 3.33 2vhnL1 VAL 127 H 0.03 0.20 0.12 -0.55 8.24 8.04 2vhnL1 VAL 127 HA 0.00 0.19 0.50 -0.75 4.13 4.06 2vhnL1 VAL 127 HB 0.01 -0.02 -0.20 -0.04 2.12 1.87 2vhnL1 VAL 127 HG13 -0.01 0.05 -0.14 -0.04 0.97 0.84 2vhnL1 VAL 127 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 2vhnL1 THR 128 H 0.01 0.16 0.03 -0.55 8.28 7.93 2vhnL1 THR 128 HA 0.02 0.22 0.78 -0.75 4.39 4.66 2vhnL1 THR 128 HB 0.01 -0.11 -0.04 -0.04 4.32 4.13 2vhnL1 THR 128 HG23 0.02 0.02 0.08 -0.04 1.22 1.30 2vhnL1 LYS 129 H 0.02 0.21 0.13 -0.55 8.42 8.22 2vhnL1 LYS 129 HA 0.01 0.12 0.34 -0.75 4.32 4.04 2vhnL1 LYS 129 HB2 0.01 0.02 0.17 -0.04 1.87 2.04 2vhnL1 LYS 129 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 2vhnL1 LYS 129 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 2vhnL1 LYS 129 HG3 0.01 0.03 0.06 -0.04 1.46 1.53 2vhnL1 LYS 129 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2vhnL1 LYS 129 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 2vhnL1 LYS 129 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 2vhnL1 LYS 129 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 2vhnL1 GLY 130 H 0.01 -0.02 -0.36 -0.55 8.43 7.51 2vhnL1 GLY 130 HA2 0.01 0.14 0.40 -0.51 4.01 4.05 2vhnL1 GLY 130 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 2vhnL1 ALA 131 H 0.01 -0.02 -0.10 -0.55 8.40 7.74 2vhnL1 ALA 131 HA 0.00 0.02 0.28 -0.75 4.34 3.88 2vhnL1 ALA 131 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 2vhnL1 ARG 132 H 0.01 0.50 -0.54 -0.55 8.46 7.87 2vhnL1 ARG 132 HA 0.00 0.07 0.35 -0.75 4.34 4.01 2vhnL1 ARG 132 HB2 0.01 -0.05 -0.11 -0.04 1.90 1.70 2vhnL1 ARG 132 HB3 0.01 0.14 0.01 -0.04 1.80 1.92 2vhnL1 ARG 132 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 2vhnL1 ARG 132 HG3 0.00 0.01 -0.22 -0.04 1.67 1.43 2vhnL1 ARG 132 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2vhnL1 ARG 132 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 2vhnL1 ALA 133 H 0.00 0.32 -0.07 -0.55 8.40 8.11 2vhnL1 ALA 133 HA 0.00 0.11 0.53 -0.75 4.34 4.22 2vhnL1 ALA 133 HB3 0.00 -0.00 0.08 -0.04 1.41 1.46 2vhnL1 ALA 134 H 0.00 0.82 0.07 -0.55 8.40 8.74 2vhnL1 ALA 134 HA 0.00 0.02 0.37 -0.75 4.34 3.97 2vhnL1 ALA 134 HB3 0.00 -0.03 -0.06 -0.04 1.41 1.28 2vhnL1 ILE 135 H -0.00 0.62 -0.50 -0.55 8.25 7.82 2vhnL1 ILE 135 HA -0.00 0.09 0.52 -0.75 4.18 4.04 2vhnL1 ILE 135 HB -0.00 0.10 0.03 -0.04 1.89 1.98 2vhnL1 ILE 135 HG12 -0.00 -0.06 -0.17 -0.04 1.49 1.21 2vhnL1 ILE 135 HG13 -0.00 0.14 0.03 -0.04 1.21 1.33 2vhnL1 ILE 135 HG23 -0.01 -0.05 -0.05 -0.04 0.93 0.79 2vhnL1 ILE 135 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 2vhnL1 GLU 136 H -0.00 0.68 -0.77 -0.55 8.60 7.96 2vhnL1 GLU 136 HA -0.00 0.09 0.74 -0.75 4.29 4.37 2vhnL1 GLU 136 HB2 0.00 -0.07 0.26 -0.04 2.09 2.24 2vhnL1 GLU 136 HB3 0.00 -0.00 0.09 -0.04 1.99 2.03 2vhnL1 GLU 136 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 2vhnL1 GLU 136 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2vhnL1 ALA 137 H -0.00 0.25 -0.11 -0.55 8.40 7.99 2vhnL1 ALA 137 HA -0.00 0.08 0.67 -0.75 4.34 4.34 2vhnL1 ALA 137 HB3 -0.00 0.00 0.18 -0.04 1.41 1.54 2vhnL1 ALA 138 H -0.00 0.69 -0.74 -0.55 8.40 7.80 2vhnL1 ALA 138 HA -0.00 0.01 0.29 -0.75 4.34 3.88 2vhnL1 ALA 138 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 2vhnL1 GLY 139 H -0.00 0.33 0.10 -0.55 8.43 8.30 2vhnL1 GLY 139 HA2 -0.00 0.18 1.00 -0.51 4.01 4.68 2vhnL1 GLY 139 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 2vhnL1 GLY 140 H -0.00 0.22 0.11 -0.55 8.43 8.21 2vhnL1 GLY 140 HA2 -0.01 0.08 0.20 -0.51 4.01 3.77 2vhnL1 GLY 140 HA3 -0.00 0.05 0.28 -0.51 4.01 3.82 2vhnL1 LYS 141 H -0.01 -0.03 -0.38 -0.55 8.42 7.45 2vhnL1 LYS 141 HA -0.01 -0.02 0.21 -0.75 4.32 3.76 2vhnL1 LYS 141 HB2 -0.01 0.08 -0.31 -0.04 1.87 1.58 2vhnL1 LYS 141 HB3 -0.01 -0.34 -0.23 -0.04 1.79 1.17 2vhnL1 LYS 141 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.36 2vhnL1 LYS 141 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.27 2vhnL1 LYS 141 HD2 -0.01 -0.13 -0.34 -0.04 1.69 1.17 2vhnL1 LYS 141 HD3 -0.01 0.07 -0.19 -0.04 1.68 1.51 2vhnL1 LYS 141 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.87 2vhnL1 LYS 141 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 2vhnL1 ILE 142 H -0.02 -0.04 0.15 -0.55 8.25 7.80 2vhnL1 ILE 142 HA -0.03 -0.21 0.60 -0.75 4.18 3.79 2vhnL1 ILE 142 HB -0.03 -0.24 0.01 -0.04 1.89 1.60 2vhnL1 ILE 142 HG12 -0.00 0.35 0.28 -0.04 1.49 2.08 2vhnL1 ILE 142 HG13 -0.00 -0.15 -0.00 -0.04 1.21 1.02 2vhnL1 ILE 142 HG23 -0.01 0.12 -0.37 -0.04 0.93 0.62 2vhnL1 ILE 142 HD13 0.01 -0.05 -0.03 -0.04 0.88 0.77 2vhnL1 GLU 143 H -0.03 -0.08 0.31 -0.55 8.60 8.26 2vhnL1 GLU 143 HA -0.01 0.22 0.73 -0.75 4.29 4.48 2vhnL1 GLU 143 HB2 -0.01 0.09 0.12 -0.04 2.09 2.26 2vhnL1 GLU 143 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2vhnL1 GLU 143 HG2 -0.01 0.00 -0.31 -0.04 2.34 1.98 2vhnL1 GLU 143 HG3 -0.01 0.08 -0.03 -0.04 2.34 2.34 2vhnL1 GLU 144 H 0.00 0.21 0.00 -0.55 8.60 8.26 2vhnL1 GLU 144 HA -0.03 0.22 0.78 -0.75 4.29 4.51 2vhnL1 GLU 144 HB2 0.06 0.06 0.04 -0.04 2.09 2.21 2vhnL1 GLU 144 HB3 -0.00 -0.08 -0.16 -0.04 1.99 1.71 2vhnL1 GLU 144 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 2vhnL1 GLU 144 HG3 0.05 0.05 0.02 -0.04 2.34 2.42