============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 -2.464 38.277 30.597 -99.200 -91.000 HIS 20 0.900 15.826 48.989 44.254 -99.200 -91.000 TYR 26 0.840 12.966 47.815 32.125 -99.200 -91.000 TYR 30 0.840 6.341 45.769 46.855 -99.200 -91.000 PHE 32 1.000 9.980 41.146 50.624 -99.200 -91.000 TYR 36 0.840 15.102 30.504 53.610 -99.200 -91.000 PHE 41 1.000 7.874 37.826 45.669 -99.200 -91.000 PHE 57 1.000 17.263 43.033 33.049 -99.200 -91.000 HIS 58 0.900 13.099 33.174 31.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2vG1 HIS 57 HA 0.00 -0.04 0.22 -0.75 4.63 4.06 3h2vG1 HIS 57 HB2 0.00 -0.10 0.14 -0.04 3.26 3.26 3h2vG1 HIS 57 HB3 0.00 -0.00 -0.02 -0.04 3.20 3.13 3h2vG1 HIS 57 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 3h2vG1 HIS 57 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 3h2vG1 MET 58 H 0.13 0.12 0.10 -0.55 8.47 8.28 3h2vG1 MET 58 HA 0.05 0.21 0.89 -0.75 4.52 4.91 3h2vG1 MET 58 HB2 0.05 0.04 0.03 -0.04 2.15 2.23 3h2vG1 MET 58 HB3 0.05 0.06 0.10 -0.04 2.03 2.20 3h2vG1 MET 58 HG2 0.03 0.10 0.07 -0.04 2.63 2.78 3h2vG1 MET 58 HG3 0.04 -0.42 0.21 -0.04 2.56 2.34 3h2vG1 MET 58 HE3 0.03 0.04 -0.12 -0.04 2.10 2.01 3h2vG1 ARG 59 H 0.04 0.14 0.12 -0.55 8.46 8.20 3h2vG1 ARG 59 HA 0.02 0.23 0.72 -0.75 4.34 4.56 3h2vG1 ARG 59 HB2 0.04 0.09 -0.01 -0.04 1.90 1.97 3h2vG1 ARG 59 HB3 0.03 -0.11 -0.46 -0.04 1.80 1.22 3h2vG1 ARG 59 HG2 0.03 -0.06 -0.19 -0.04 1.67 1.41 3h2vG1 ARG 59 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 3h2vG1 ARG 59 HD2 0.04 0.49 -0.21 -0.04 3.22 3.50 3h2vG1 ARG 59 HD3 0.03 0.05 -0.09 -0.04 3.22 3.17 3h2vG1 LYS 60 H 0.04 0.07 0.06 -0.55 8.42 8.04 3h2vG1 LYS 60 HA 0.07 0.22 1.05 -0.75 4.32 4.91 3h2vG1 LYS 60 HB2 0.07 -0.02 0.09 -0.04 1.87 1.97 3h2vG1 LYS 60 HB3 0.11 0.16 0.11 -0.04 1.79 2.13 3h2vG1 LYS 60 HG2 0.06 0.03 -0.01 -0.04 1.46 1.50 3h2vG1 LYS 60 HG3 0.05 -0.20 0.05 -0.04 1.46 1.31 3h2vG1 LYS 60 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3h2vG1 LYS 60 HD3 0.06 0.06 -0.02 -0.04 1.68 1.74 3h2vG1 LYS 60 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 3h2vG1 LYS 60 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 3h2vG1 ILE 61 H 0.06 0.61 0.33 -0.55 8.25 8.69 3h2vG1 ILE 61 HA 0.02 0.07 0.95 -0.75 4.18 4.47 3h2vG1 ILE 61 HB -0.01 0.06 -0.10 -0.04 1.89 1.80 3h2vG1 ILE 61 HG12 -0.02 -0.02 -0.15 -0.04 1.49 1.26 3h2vG1 ILE 61 HG13 0.00 -0.06 0.02 -0.04 1.21 1.13 3h2vG1 ILE 61 HG23 -0.01 -0.01 -0.30 -0.04 0.93 0.57 3h2vG1 ILE 61 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 3h2vG1 LEU 62 H -0.02 0.85 0.32 -0.55 8.37 8.97 3h2vG1 LEU 62 HA -0.19 0.20 1.16 -0.75 4.35 4.77 3h2vG1 LEU 62 HB2 -0.18 -0.01 0.08 -0.04 1.64 1.49 3h2vG1 LEU 62 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 3h2vG1 LEU 62 HG -0.17 0.03 -0.53 -0.04 1.64 0.92 3h2vG1 LEU 62 HD13 -0.66 0.04 -0.04 -0.04 0.93 0.24 3h2vG1 LEU 62 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3h2vG1 ILE 63 H -0.22 0.49 0.31 -0.55 8.25 8.28 3h2vG1 ILE 63 HA -0.07 0.31 1.03 -0.75 4.18 4.69 3h2vG1 ILE 63 HB -0.14 -0.16 0.12 -0.04 1.89 1.68 3h2vG1 ILE 63 HG12 -0.06 0.08 -0.11 -0.04 1.49 1.35 3h2vG1 ILE 63 HG13 -0.08 -0.08 -0.24 -0.04 1.21 0.77 3h2vG1 ILE 63 HG23 -0.10 0.00 -0.26 -0.04 0.93 0.53 3h2vG1 ILE 63 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 3h2vG1 ARG 64 H -0.05 0.48 0.36 -0.55 8.46 8.69 3h2vG1 ARG 64 HA -0.09 0.22 1.12 -0.75 4.34 4.84 3h2vG1 ARG 64 HB2 -0.03 0.01 0.18 -0.04 1.90 2.03 3h2vG1 ARG 64 HB3 -0.04 0.02 0.10 -0.04 1.80 1.83 3h2vG1 ARG 64 HG2 -0.09 0.04 -0.23 -0.04 1.67 1.36 3h2vG1 ARG 64 HG3 -0.04 0.04 -0.12 -0.04 1.67 1.50 3h2vG1 ARG 64 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 3h2vG1 ARG 64 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 3h2vG1 GLY 65 H -0.06 0.30 0.26 -0.55 8.43 8.38 3h2vG1 GLY 65 HA2 -0.05 0.00 0.35 -0.51 4.01 3.80 3h2vG1 GLY 65 HA3 -0.05 0.21 0.66 -0.51 4.01 4.32 3h2vG1 LEU 66 H -0.07 0.39 0.01 -0.55 8.37 8.14 3h2vG1 LEU 66 HA -0.06 0.07 0.36 -0.75 4.35 3.96 3h2vG1 LEU 66 HB2 -0.08 -0.05 -0.12 -0.04 1.64 1.35 3h2vG1 LEU 66 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.44 3h2vG1 LEU 66 HG -0.09 0.01 -0.24 -0.04 1.64 1.28 3h2vG1 LEU 66 HD13 -0.11 -0.02 -0.36 -0.04 0.93 0.41 3h2vG1 LEU 66 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 3h2vG1 PRO 67 HA -0.04 0.11 0.39 -0.51 4.44 4.39 3h2vG1 PRO 67 HB2 -0.04 -0.10 -0.13 -0.04 2.28 1.97 3h2vG1 PRO 67 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 3h2vG1 PRO 67 HG2 -0.04 -0.05 -0.05 -0.04 2.03 1.85 3h2vG1 PRO 67 HG3 -0.04 0.22 0.01 -0.04 2.03 2.18 3h2vG1 PRO 67 HD2 -0.06 -0.00 0.12 -0.04 3.68 3.71 3h2vG1 PRO 67 HD3 -0.05 0.30 0.13 -0.04 3.65 3.98 3h2vG1 GLY 68 H -0.04 0.13 0.14 -0.55 8.43 8.12 3h2vG1 GLY 68 HA2 -0.05 0.21 0.52 -0.51 4.01 4.18 3h2vG1 GLY 68 HA3 -0.04 0.02 0.35 -0.51 4.01 3.83 3h2vG1 ASP 69 H -0.03 0.04 -0.12 -0.55 8.40 7.74 3h2vG1 ASP 69 HA -0.02 0.19 0.56 -0.75 4.63 4.60 3h2vG1 ASP 69 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 3h2vG1 ASP 69 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 3h2vG1 VAL 70 H -0.04 0.37 -0.90 -0.55 8.24 7.12 3h2vG1 VAL 70 HA -0.04 -0.01 0.39 -0.75 4.13 3.72 3h2vG1 VAL 70 HB -0.05 0.11 -0.07 -0.04 2.12 2.07 3h2vG1 VAL 70 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.60 3h2vG1 VAL 70 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.76 3h2vG1 THR 71 H -0.03 0.08 0.12 -0.55 8.28 7.90 3h2vG1 THR 71 HA -0.03 0.29 0.82 -0.75 4.39 4.72 3h2vG1 THR 71 HB -0.03 -0.05 0.14 -0.04 4.32 4.34 3h2vG1 THR 71 HG23 -0.02 0.07 -0.09 -0.04 1.22 1.14 3h2vG1 ASN 72 H -0.03 0.23 0.11 -0.55 8.53 8.29 3h2vG1 ASN 72 HA 0.04 0.10 0.38 -0.75 4.76 4.52 3h2vG1 ASN 72 HB2 -0.05 -0.00 0.13 -0.04 2.88 2.92 3h2vG1 ASN 72 HB3 0.11 0.07 0.04 -0.04 2.79 2.98 3h2vG1 ASN 72 HD21 -0.08 0.06 0.05 -0.04 7.03 7.01 3h2vG1 ASN 72 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.68 3h2vG1 GLN 73 H -0.05 0.11 -0.10 -0.55 8.47 7.89 3h2vG1 GLN 73 HA -0.12 0.10 0.28 -0.75 4.36 3.87 3h2vG1 GLN 73 HB2 -0.06 0.01 0.09 -0.04 2.15 2.15 3h2vG1 GLN 73 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.95 3h2vG1 GLN 73 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.35 3h2vG1 GLN 73 HG3 -0.03 0.03 -0.10 -0.04 2.39 2.26 3h2vG1 GLN 73 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.89 3h2vG1 GLN 73 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 3h2vG1 GLU 74 H -0.01 0.04 -0.35 -0.55 8.60 7.74 3h2vG1 GLU 74 HA -0.01 0.05 0.29 -0.75 4.29 3.87 3h2vG1 GLU 74 HB2 -0.03 0.10 0.03 -0.04 2.09 2.14 3h2vG1 GLU 74 HB3 -0.03 0.05 0.07 -0.04 1.99 2.03 3h2vG1 GLU 74 HG2 -0.02 0.03 0.01 -0.04 2.34 2.33 3h2vG1 GLU 74 HG3 -0.02 -0.14 0.08 -0.04 2.34 2.22 3h2vG1 VAL 75 H 0.05 0.51 -0.40 -0.55 8.24 7.85 3h2vG1 VAL 75 HA -0.09 0.09 0.58 -0.75 4.13 3.95 3h2vG1 VAL 75 HB 0.00 0.12 0.09 -0.04 2.12 2.29 3h2vG1 VAL 75 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.56 3h2vG1 VAL 75 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 3h2vG1 HIS 76 H 0.27 0.45 0.02 -0.55 8.41 8.60 3h2vG1 HIS 76 HA -0.01 0.06 0.38 -0.75 4.63 4.31 3h2vG1 HIS 76 HB2 -0.01 0.05 0.06 -0.04 3.26 3.32 3h2vG1 HIS 76 HB3 0.00 0.02 -0.01 -0.04 3.20 3.17 3h2vG1 HIS 76 HD2 0.01 0.04 -0.03 -0.04 6.97 6.94 3h2vG1 HIS 76 HE1 -0.04 -0.04 -0.08 -0.04 7.75 7.55 3h2vG1 ASP 77 H 0.06 0.46 -0.24 -0.55 8.40 8.13 3h2vG1 ASP 77 HA 0.04 0.06 0.39 -0.75 4.63 4.37 3h2vG1 ASP 77 HB2 0.00 0.01 0.01 -0.04 2.71 2.69 3h2vG1 ASP 77 HB3 0.01 -0.00 -0.10 -0.04 2.70 2.56 3h2vG1 LEU 78 H -0.05 0.26 -0.37 -0.55 8.37 7.67 3h2vG1 LEU 78 HA -0.13 0.02 0.46 -0.75 4.35 3.95 3h2vG1 LEU 78 HB2 -0.18 0.10 0.20 -0.04 1.64 1.72 3h2vG1 LEU 78 HB3 -0.21 0.17 0.22 -0.04 1.64 1.77 3h2vG1 LEU 78 HG -1.03 -0.01 -0.24 -0.04 1.64 0.32 3h2vG1 LEU 78 HD13 -0.47 -0.01 -0.01 -0.04 0.93 0.41 3h2vG1 LEU 78 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 3h2vG1 LEU 79 H -0.08 0.56 -0.18 -0.55 8.37 8.12 3h2vG1 LEU 79 HA 0.37 0.09 0.57 -0.75 4.35 4.62 3h2vG1 LEU 79 HB2 0.07 0.01 0.12 -0.04 1.64 1.79 3h2vG1 LEU 79 HB3 0.20 -0.07 0.03 -0.04 1.64 1.76 3h2vG1 LEU 79 HG -0.17 0.12 0.08 -0.04 1.64 1.62 3h2vG1 LEU 79 HD13 -0.12 -0.04 -0.10 -0.04 0.93 0.64 3h2vG1 LEU 79 HD23 -0.24 -0.00 -0.15 -0.04 0.89 0.46 3h2vG1 SER 80 H 0.11 0.45 -0.75 -0.55 8.46 7.73 3h2vG1 SER 80 HA 0.07 0.19 0.51 -0.75 4.49 4.51 3h2vG1 SER 80 HB2 0.03 -0.09 0.10 -0.04 3.95 3.96 3h2vG1 SER 80 HB3 0.05 -0.00 0.15 -0.04 3.93 4.09 3h2vG1 ASP 81 H 0.11 0.06 -0.43 -0.55 8.40 7.59 3h2vG1 ASP 81 HA -0.13 0.17 0.67 -0.75 4.63 4.59 3h2vG1 ASP 81 HB2 -0.11 0.02 0.03 -0.04 2.71 2.61 3h2vG1 ASP 81 HB3 -0.76 -0.03 0.02 -0.04 2.70 1.88 3h2vG1 TYR 82 H 0.11 0.49 -0.39 -0.55 8.29 7.94 3h2vG1 TYR 82 HA 0.04 0.15 0.86 -0.75 4.56 4.85 3h2vG1 TYR 82 HB2 0.05 0.08 -0.12 -0.04 3.06 3.03 3h2vG1 TYR 82 HB3 0.04 -0.15 0.03 -0.04 2.98 2.86 3h2vG1 TYR 82 HD2 0.09 -0.07 -0.08 -0.04 7.15 7.06 3h2vG1 TYR 82 HE2 0.10 0.00 -0.08 -0.04 6.85 6.84 3h2vG1 GLU 83 H 0.16 0.05 0.13 -0.55 8.60 8.40 3h2vG1 GLU 83 HA 0.07 0.20 0.72 -0.75 4.29 4.53 3h2vG1 GLU 83 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 3h2vG1 GLU 83 HB3 0.07 -0.14 0.19 -0.04 1.99 2.07 3h2vG1 GLU 83 HG2 0.06 0.10 -0.21 -0.04 2.34 2.25 3h2vG1 GLU 83 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 3h2vG1 LEU 84 H 0.06 0.27 0.14 -0.55 8.37 8.29 3h2vG1 LEU 84 HA 0.04 0.12 0.68 -0.75 4.35 4.44 3h2vG1 LEU 84 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 3h2vG1 LEU 84 HB3 -0.06 -0.00 -0.08 -0.04 1.64 1.45 3h2vG1 LEU 84 HG -0.02 0.13 0.03 -0.04 1.64 1.73 3h2vG1 LEU 84 HD13 -0.42 -0.01 -0.10 -0.04 0.93 0.36 3h2vG1 LEU 84 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.60 3h2vG1 LYS 85 H 0.08 0.73 0.42 -0.55 8.42 9.09 3h2vG1 LYS 85 HA 0.08 0.11 0.70 -0.75 4.32 4.46 3h2vG1 LYS 85 HB2 0.09 0.03 -0.07 -0.04 1.87 1.88 3h2vG1 LYS 85 HB3 0.08 -0.03 0.03 -0.04 1.79 1.82 3h2vG1 LYS 85 HG2 0.06 -0.02 -0.31 -0.04 1.46 1.15 3h2vG1 LYS 85 HG3 0.06 0.08 -0.31 -0.04 1.46 1.25 3h2vG1 LYS 85 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 3h2vG1 LYS 85 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 3h2vG1 LYS 85 HE2 0.05 -0.00 -0.15 -0.04 2.99 2.84 3h2vG1 LYS 85 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.92 3h2vG1 TYR 86 H 0.13 0.26 0.23 -0.55 8.29 8.37 3h2vG1 TYR 86 HA 0.06 0.16 0.71 -0.75 4.56 4.73 3h2vG1 TYR 86 HB2 0.04 0.09 -0.23 -0.04 3.06 2.92 3h2vG1 TYR 86 HB3 0.06 -0.09 -0.02 -0.04 2.98 2.88 3h2vG1 TYR 86 HD2 0.08 0.04 -0.10 -0.04 7.15 7.14 3h2vG1 TYR 86 HE2 0.06 0.00 -0.05 -0.04 6.85 6.83 3h2vG1 CYS 87 H -0.55 0.25 0.08 -0.55 8.50 7.73 3h2vG1 CYS 87 HA -0.20 0.22 0.84 -0.75 4.58 4.68 3h2vG1 CYS 87 HB2 -0.25 0.02 -0.26 -0.04 2.97 2.44 3h2vG1 CYS 87 HB3 -0.09 -0.02 0.05 -0.04 2.97 2.87 3h2vG1 PHE 88 H -0.04 0.54 0.17 -0.55 8.34 8.46 3h2vG1 PHE 88 HA -0.11 0.16 0.99 -0.75 4.62 4.90 3h2vG1 PHE 88 HB2 -0.22 0.03 -0.03 -0.04 3.15 2.88 3h2vG1 PHE 88 HB3 0.07 0.02 0.15 -0.04 3.06 3.26 3h2vG1 PHE 88 HD2 0.05 -0.00 -0.02 -0.04 7.28 7.27 3h2vG1 PHE 88 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.31 3h2vG1 PHE 88 HZ 0.04 -0.04 -0.03 -0.04 7.32 7.25 3h2vG1 VAL 89 H -0.48 0.19 0.10 -0.55 8.24 7.50 3h2vG1 VAL 89 HA -0.23 0.18 0.85 -0.75 4.13 4.17 3h2vG1 VAL 89 HB -0.19 -0.05 0.02 -0.04 2.12 1.86 3h2vG1 VAL 89 HG13 -0.13 -0.00 -0.46 -0.04 0.97 0.33 3h2vG1 VAL 89 HG23 -0.10 0.00 -0.24 -0.04 0.95 0.57 3h2vG1 ASP 90 H -0.14 0.84 0.25 -0.55 8.40 8.80 3h2vG1 ASP 90 HA -0.15 0.13 0.87 -0.75 4.63 4.73 3h2vG1 ASP 90 HB2 0.24 0.11 0.07 -0.04 2.71 3.08 3h2vG1 ASP 90 HB3 0.09 -0.09 0.27 -0.04 2.70 2.93 3h2vG1 LYS 91 H -0.04 0.25 0.10 -0.55 8.42 8.18 3h2vG1 LYS 91 HA -0.04 0.15 0.48 -0.75 4.32 4.15 3h2vG1 LYS 91 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 3h2vG1 LYS 91 HB3 -0.01 0.20 0.15 -0.04 1.79 2.09 3h2vG1 LYS 91 HG2 -0.07 -0.09 -0.10 -0.04 1.46 1.15 3h2vG1 LYS 91 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 3h2vG1 LYS 91 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 3h2vG1 LYS 91 HD3 -0.04 0.30 0.01 -0.04 1.68 1.90 3h2vG1 LYS 91 HE2 -0.05 -0.14 -0.02 -0.04 2.99 2.74 3h2vG1 LYS 91 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.90 3h2vG1 TYR 92 H 0.16 0.03 -0.11 -0.55 8.29 7.81 3h2vG1 TYR 92 HA 0.00 0.18 0.52 -0.75 4.56 4.52 3h2vG1 TYR 92 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 3h2vG1 TYR 92 HB3 0.04 -0.05 0.07 -0.04 2.98 2.99 3h2vG1 TYR 92 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.02 3h2vG1 TYR 92 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 3h2vG1 LYS 93 H 0.04 0.05 -0.37 -0.55 8.42 7.58 3h2vG1 LYS 93 HA -0.25 0.28 0.98 -0.75 4.32 4.58 3h2vG1 LYS 93 HB2 0.07 -0.04 0.01 -0.04 1.87 1.87 3h2vG1 LYS 93 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 3h2vG1 LYS 93 HG2 0.32 -0.16 -0.21 -0.04 1.46 1.37 3h2vG1 LYS 93 HG3 0.21 0.01 -0.04 -0.04 1.46 1.59 3h2vG1 LYS 93 HD2 -0.01 0.05 0.00 -0.04 1.69 1.69 3h2vG1 LYS 93 HD3 0.11 0.06 -0.24 -0.04 1.68 1.58 3h2vG1 LYS 93 HE2 0.19 -0.01 -0.03 -0.04 2.99 3.10 3h2vG1 LYS 93 HE3 0.23 0.02 -0.02 -0.04 2.99 3.17 3h2vG1 GLY 94 H -0.06 0.28 -0.05 -0.55 8.43 8.06 3h2vG1 GLY 94 HA2 -0.07 0.05 0.23 -0.51 4.01 3.71 3h2vG1 GLY 94 HA3 -0.07 0.16 0.33 -0.51 4.01 3.92 3h2vG1 THR 95 H -0.04 0.17 -0.09 -0.55 8.28 7.77 3h2vG1 THR 95 HA -0.13 0.39 1.11 -0.75 4.39 5.00 3h2vG1 THR 95 HB -0.23 0.11 0.08 -0.04 4.32 4.25 3h2vG1 THR 95 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.95 3h2vG1 ALA 96 H -0.22 0.44 0.32 -0.55 8.40 8.39 3h2vG1 ALA 96 HA -0.09 0.24 1.08 -0.75 4.34 4.82 3h2vG1 ALA 96 HB3 -0.12 -0.02 -0.07 -0.04 1.41 1.15 3h2vG1 PHE 97 H 0.20 0.55 0.25 -0.55 8.34 8.78 3h2vG1 PHE 97 HA 0.08 0.24 1.09 -0.75 4.62 5.27 3h2vG1 PHE 97 HB2 0.29 -0.08 0.24 -0.04 3.15 3.57 3h2vG1 PHE 97 HB3 0.22 0.03 0.05 -0.04 3.06 3.32 3h2vG1 PHE 97 HD2 0.19 0.09 -0.04 -0.04 7.28 7.48 3h2vG1 PHE 97 HE2 0.13 -0.00 -0.09 -0.04 7.38 7.38 3h2vG1 PHE 97 HZ 0.10 -0.00 -0.08 -0.04 7.32 7.31 3h2vG1 VAL 98 H 0.05 0.42 0.22 -0.55 8.24 8.38 3h2vG1 VAL 98 HA 0.06 0.37 1.07 -0.75 4.13 4.87 3h2vG1 VAL 98 HB -0.01 -0.03 -0.03 -0.04 2.12 2.00 3h2vG1 VAL 98 HG13 -0.06 -0.02 0.08 -0.04 0.97 0.94 3h2vG1 VAL 98 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 3h2vG1 THR 99 H 0.12 0.53 0.36 -0.55 8.28 8.74 3h2vG1 THR 99 HA 0.10 0.13 0.90 -0.75 4.39 4.78 3h2vG1 THR 99 HB 0.24 -0.11 0.11 -0.04 4.32 4.52 3h2vG1 THR 99 HG23 0.07 0.01 -0.13 -0.04 1.22 1.13 3h2vG1 LEU 100 H 0.05 0.86 0.27 -0.55 8.37 9.00 3h2vG1 LEU 100 HA 0.06 0.27 1.03 -0.75 4.35 4.95 3h2vG1 LEU 100 HB2 0.01 0.11 0.11 -0.04 1.64 1.82 3h2vG1 LEU 100 HB3 0.04 -0.19 0.14 -0.04 1.64 1.59 3h2vG1 LEU 100 HG -0.02 0.04 -0.17 -0.04 1.64 1.45 3h2vG1 LEU 100 HD13 -0.16 -0.01 -0.26 -0.04 0.93 0.46 3h2vG1 LEU 100 HD23 0.03 0.02 -0.30 -0.04 0.89 0.59 3h2vG1 LEU 101 H 0.08 0.15 0.25 -0.55 8.37 8.29 3h2vG1 LEU 101 HA 0.05 0.10 0.44 -0.75 4.35 4.19 3h2vG1 LEU 101 HB2 0.07 0.04 0.21 -0.04 1.64 1.92 3h2vG1 LEU 101 HB3 0.07 -0.12 0.17 -0.04 1.64 1.72 3h2vG1 LEU 101 HG 0.04 -0.05 -0.13 -0.04 1.64 1.47 3h2vG1 LEU 101 HD13 0.04 0.02 0.11 -0.04 0.93 1.06 3h2vG1 LEU 101 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 3h2vG1 ASN 102 H 0.05 0.07 -0.05 -0.55 8.53 8.05 3h2vG1 ASN 102 HA 0.03 0.23 0.46 -0.75 4.76 4.73 3h2vG1 ASN 102 HB2 0.02 -0.11 0.18 -0.04 2.88 2.93 3h2vG1 ASN 102 HB3 0.03 0.25 -0.04 -0.04 2.79 2.99 3h2vG1 ASN 102 HD21 0.04 0.04 -0.05 -0.04 7.03 7.02 3h2vG1 ASN 102 HD22 0.03 0.14 -0.14 -0.04 7.74 7.74 3h2vG1 GLY 103 H 0.02 0.23 0.07 -0.55 8.43 8.20 3h2vG1 GLY 103 HA2 0.01 0.36 0.25 -0.51 4.01 4.13 3h2vG1 GLY 103 HA3 0.01 0.15 0.22 -0.51 4.01 3.88 3h2vG1 GLU 104 H 0.02 0.08 -0.12 -0.55 8.60 8.03 3h2vG1 GLU 104 HA 0.01 0.15 0.44 -0.75 4.29 4.13 3h2vG1 GLU 104 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 3h2vG1 GLU 104 HB3 0.04 0.03 -0.03 -0.04 1.99 1.98 3h2vG1 GLU 104 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 3h2vG1 GLU 104 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 3h2vG1 GLN 105 H 0.05 0.04 -0.21 -0.55 8.47 7.80 3h2vG1 GLN 105 HA 0.15 0.08 0.38 -0.75 4.36 4.21 3h2vG1 GLN 105 HB2 0.06 -0.05 0.17 -0.04 2.15 2.29 3h2vG1 GLN 105 HB3 0.10 0.03 0.02 -0.04 2.02 2.13 3h2vG1 GLN 105 HG2 0.19 0.08 0.06 -0.04 2.40 2.69 3h2vG1 GLN 105 HG3 0.10 -0.01 0.07 -0.04 2.39 2.51 3h2vG1 GLN 105 HE21 0.14 -0.09 0.18 -0.04 6.97 7.15 3h2vG1 GLN 105 HE22 0.14 0.11 0.09 -0.04 7.69 7.98 3h2vG1 ALA 106 H -0.00 0.48 -0.13 -0.55 8.40 8.20 3h2vG1 ALA 106 HA -0.08 -0.00 0.32 -0.75 4.34 3.83 3h2vG1 ALA 106 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.39 3h2vG1 GLU 107 H -0.02 0.37 -0.44 -0.55 8.60 7.97 3h2vG1 GLU 107 HA -0.03 0.06 0.53 -0.75 4.29 4.09 3h2vG1 GLU 107 HB2 -0.02 0.14 0.16 -0.04 2.09 2.32 3h2vG1 GLU 107 HB3 -0.01 0.08 0.22 -0.04 1.99 2.23 3h2vG1 GLU 107 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.20 3h2vG1 GLU 107 HG3 -0.03 -0.06 -0.05 -0.04 2.34 2.17 3h2vG1 ALA 108 H -0.00 0.57 0.10 -0.55 8.40 8.52 3h2vG1 ALA 108 HA -0.01 0.04 0.43 -0.75 4.34 4.05 3h2vG1 ALA 108 HB3 0.13 0.02 0.08 -0.04 1.41 1.60 3h2vG1 ALA 109 H -0.22 0.55 -0.24 -0.55 8.40 7.94 3h2vG1 ALA 109 HA -0.28 0.03 0.31 -0.75 4.34 3.65 3h2vG1 ALA 109 HB3 -0.39 0.01 -0.04 -0.04 1.41 0.95 3h2vG1 ILE 110 H -0.06 0.36 -0.43 -0.55 8.25 7.57 3h2vG1 ILE 110 HA 0.04 -0.04 0.28 -0.75 4.18 3.72 3h2vG1 ILE 110 HB -0.03 0.11 0.18 -0.04 1.89 2.11 3h2vG1 ILE 110 HG12 0.00 -0.12 -0.29 -0.04 1.49 1.03 3h2vG1 ILE 110 HG13 -0.02 0.13 -0.02 -0.04 1.21 1.26 3h2vG1 ILE 110 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.75 3h2vG1 ILE 110 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 3h2vG1 ASN 111 H -0.04 0.60 -0.10 -0.55 8.53 8.45 3h2vG1 ASN 111 HA 0.01 0.08 0.49 -0.75 4.76 4.58 3h2vG1 ASN 111 HB2 -0.03 0.01 0.14 -0.04 2.88 2.96 3h2vG1 ASN 111 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.75 3h2vG1 ASN 111 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.90 3h2vG1 ASN 111 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.58 3h2vG1 ALA 112 H -0.14 0.59 -0.15 -0.55 8.40 8.15 3h2vG1 ALA 112 HA -0.18 0.03 0.41 -0.75 4.34 3.84 3h2vG1 ALA 112 HB3 -0.59 -0.03 0.06 -0.04 1.41 0.81 3h2vG1 PHE 113 H -0.01 0.34 -0.34 -0.55 8.34 7.78 3h2vG1 PHE 113 HA 0.00 0.14 0.68 -0.75 4.62 4.69 3h2vG1 PHE 113 HB2 -0.02 0.23 0.02 -0.04 3.15 3.34 3h2vG1 PHE 113 HB3 -0.02 -0.12 0.02 -0.04 3.06 2.90 3h2vG1 PHE 113 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 3h2vG1 PHE 113 HE2 0.13 -0.06 -0.07 -0.04 7.38 7.34 3h2vG1 PHE 113 HZ 0.10 0.10 0.03 -0.04 7.32 7.51 3h2vG1 HIS 114 H 0.15 0.55 0.02 -0.55 8.41 8.59 3h2vG1 HIS 114 HA 0.04 -0.21 0.96 -0.75 4.63 4.66 3h2vG1 HIS 114 HB2 0.01 0.14 0.31 -0.04 3.26 3.68 3h2vG1 HIS 114 HB3 0.01 0.08 0.26 -0.04 3.20 3.49 3h2vG1 HIS 114 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 3h2vG1 HIS 114 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 3h2vG1 GLN 115 H -0.32 0.76 0.41 -0.55 8.47 8.77 3h2vG1 GLN 115 HA -0.24 0.08 0.41 -0.75 4.36 3.86 3h2vG1 GLN 115 HB2 -0.09 0.39 0.31 -0.04 2.15 2.72 3h2vG1 GLN 115 HB3 -0.08 -0.09 0.23 -0.04 2.02 2.03 3h2vG1 GLN 115 HG2 -0.24 -0.01 0.03 -0.04 2.40 2.12 3h2vG1 GLN 115 HG3 -0.79 -0.06 -0.21 -0.04 2.39 1.29 3h2vG1 GLN 115 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 3h2vG1 GLN 115 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.63 3h2vG1 SER 116 H -0.01 0.19 -0.24 -0.55 8.46 7.86 3h2vG1 SER 116 HA 0.01 0.13 0.64 -0.75 4.49 4.51 3h2vG1 SER 116 HB2 0.09 -0.07 0.13 -0.04 3.95 4.06 3h2vG1 SER 116 HB3 0.10 0.15 0.04 -0.04 3.93 4.17 3h2vG1 ARG 117 H 0.02 0.15 0.15 -0.55 8.46 8.23 3h2vG1 ARG 117 HA -0.02 0.49 0.85 -0.75 4.34 4.91 3h2vG1 ARG 117 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.87 3h2vG1 ARG 117 HB3 -0.01 -0.16 -0.19 -0.04 1.80 1.40 3h2vG1 ARG 117 HG2 -0.02 0.08 -0.45 -0.04 1.67 1.25 3h2vG1 ARG 117 HG3 -0.01 0.00 -0.09 -0.04 1.67 1.53 3h2vG1 ARG 117 HD2 -0.01 -0.04 -0.19 -0.04 3.22 2.93 3h2vG1 ARG 117 HD3 -0.02 -0.02 -0.57 -0.04 3.22 2.57 3h2vG1 LEU 118 H -0.03 0.85 0.23 -0.55 8.37 8.87 3h2vG1 LEU 118 HA -0.03 0.13 0.87 -0.75 4.35 4.57 3h2vG1 LEU 118 HB2 -0.07 0.05 -0.04 -0.04 1.64 1.53 3h2vG1 LEU 118 HB3 -0.05 0.09 0.10 -0.04 1.64 1.73 3h2vG1 LEU 118 HG -0.04 -0.02 -0.19 -0.04 1.64 1.35 3h2vG1 LEU 118 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 3h2vG1 LEU 118 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 3h2vG1 ARG 119 H -0.02 0.20 0.05 -0.55 8.46 8.14 3h2vG1 ARG 119 HA -0.01 0.04 0.31 -0.75 4.34 3.91 3h2vG1 ARG 119 HB2 -0.03 0.08 -0.09 -0.04 1.90 1.82 3h2vG1 ARG 119 HB3 -0.02 0.02 0.16 -0.04 1.80 1.92 3h2vG1 ARG 119 HG2 -0.02 0.03 0.04 -0.04 1.67 1.69 3h2vG1 ARG 119 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 3h2vG1 ARG 119 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 3h2vG1 ARG 119 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 3h2vG1 GLU 120 H -0.01 0.04 -0.41 -0.55 8.60 7.67 3h2vG1 GLU 120 HA -0.01 -0.02 0.20 -0.75 4.29 3.70 3h2vG1 GLU 120 HB2 -0.02 0.35 -0.31 -0.04 2.09 2.07 3h2vG1 GLU 120 HB3 -0.02 -0.00 0.18 -0.04 1.99 2.11 3h2vG1 GLU 120 HG2 -0.01 -0.07 -0.14 -0.04 2.34 2.08 3h2vG1 GLU 120 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 3h2vG1 ARG 121 H -0.03 0.38 -0.34 -0.55 8.46 7.91 3h2vG1 ARG 121 HA -0.03 0.14 1.00 -0.75 4.34 4.71 3h2vG1 ARG 121 HB2 -0.04 0.16 -0.03 -0.04 1.90 1.95 3h2vG1 ARG 121 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.74 3h2vG1 ARG 121 HG2 -0.03 0.04 -0.21 -0.04 1.67 1.43 3h2vG1 ARG 121 HG3 -0.04 -0.09 0.02 -0.04 1.67 1.53 3h2vG1 ARG 121 HD2 -0.03 -0.15 -0.04 -0.04 3.22 2.95 3h2vG1 ARG 121 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.07 3h2vG1 GLU 122 H -0.03 0.12 0.14 -0.55 8.60 8.28 3h2vG1 GLU 122 HA -0.04 0.24 0.42 -0.75 4.29 4.14 3h2vG1 GLU 122 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.04 3h2vG1 GLU 122 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.92 3h2vG1 GLU 122 HG2 -0.08 0.08 -0.08 -0.04 2.34 2.22 3h2vG1 GLU 122 HG3 -0.04 -0.01 -0.06 -0.04 2.34 2.18 3h2vG1 LEU 123 H -0.06 0.78 0.32 -0.55 8.37 8.86 3h2vG1 LEU 123 HA -0.06 0.29 0.86 -0.75 4.35 4.68 3h2vG1 LEU 123 HB2 -0.04 0.01 0.13 -0.04 1.64 1.70 3h2vG1 LEU 123 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.45 3h2vG1 LEU 123 HG -0.05 0.09 -0.11 -0.04 1.64 1.52 3h2vG1 LEU 123 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.63 3h2vG1 LEU 123 HD23 -0.07 -0.00 -0.30 -0.04 0.89 0.48 3h2vG1 SER 124 H -0.05 0.62 0.32 -0.55 8.46 8.81 3h2vG1 SER 124 HA -0.14 0.09 1.03 -0.75 4.49 4.71 3h2vG1 SER 124 HB2 0.13 0.03 0.06 -0.04 3.95 4.13 3h2vG1 SER 124 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.88 3h2vG1 VAL 125 H 0.22 0.16 0.18 -0.55 8.24 8.24 3h2vG1 VAL 125 HA 0.04 0.20 0.94 -0.75 4.13 4.56 3h2vG1 VAL 125 HB 0.15 0.06 -0.07 -0.04 2.12 2.22 3h2vG1 VAL 125 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 3h2vG1 VAL 125 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.73 3h2vG1 GLN 126 H 0.01 0.48 0.29 -0.55 8.47 8.70 3h2vG1 GLN 126 HA -0.02 0.08 0.49 -0.75 4.36 4.16 3h2vG1 GLN 126 HB2 -0.04 -0.04 0.14 -0.04 2.15 2.16 3h2vG1 GLN 126 HB3 -0.01 0.04 -0.33 -0.04 2.02 1.68 3h2vG1 GLN 126 HG2 -0.00 -0.05 -0.26 -0.04 2.40 2.05 3h2vG1 GLN 126 HG3 -0.00 0.11 -0.17 -0.04 2.39 2.30 3h2vG1 GLN 126 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.82 3h2vG1 GLN 126 HE22 0.01 0.14 -0.10 -0.04 7.69 7.70 3h2vG1 LEU 127 H -0.01 0.13 0.12 -0.55 8.37 8.07 3h2vG1 LEU 127 HA 0.02 0.11 0.56 -0.75 4.35 4.29 3h2vG1 LEU 127 HB2 0.03 -0.04 0.12 -0.04 1.64 1.71 3h2vG1 LEU 127 HB3 0.04 0.06 -0.05 -0.04 1.64 1.66 3h2vG1 LEU 127 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 3h2vG1 LEU 127 HD13 0.08 -0.01 0.03 -0.04 0.93 0.99 3h2vG1 LEU 127 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 3h2vG1 GLN 128 H 0.04 0.31 0.06 -0.55 8.47 8.34 3h2vG1 GLN 128 HA 0.06 0.06 0.23 -0.75 4.36 3.95 3h2vG1 GLN 128 HB2 0.09 -0.06 -0.22 -0.04 2.15 1.92 3h2vG1 GLN 128 HB3 0.10 0.02 -0.12 -0.04 2.02 1.97 3h2vG1 GLN 128 HG2 0.27 0.04 -0.09 -0.04 2.40 2.58 3h2vG1 GLN 128 HG3 0.14 -0.00 -0.19 -0.04 2.39 2.29 3h2vG1 GLN 128 HE21 0.27 -0.01 -0.02 -0.04 6.97 7.16 3h2vG1 GLN 128 HE22 0.13 0.53 -0.15 -0.04 7.69 8.16 3h2vG1 PRO 129 HA 0.03 -0.04 0.40 -0.51 4.44 4.32 3h2vG1 PRO 129 HB2 0.04 0.05 0.04 -0.04 2.28 2.37 3h2vG1 PRO 129 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 3h2vG1 PRO 129 HG2 0.10 0.01 0.06 -0.04 2.03 2.16 3h2vG1 PRO 129 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 3h2vG1 PRO 129 HD2 0.10 0.01 0.12 -0.04 3.68 3.87 3h2vG1 PRO 129 HD3 0.04 0.16 0.11 -0.04 3.65 3.92 3h2vG1 THR 130 H 0.01 0.06 0.11 -0.55 8.28 7.92 3h2vG1 THR 130 HA 0.01 0.22 0.68 -0.75 4.39 4.54 3h2vG1 THR 130 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 3h2vG1 THR 130 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18