============================================================================= 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. PHE 21 1.000 128.284 -2.038 -4.202 -99.200 -91.000 PHE 24 1.000 130.115 4.500 0.450 -99.200 -91.000 TYR 31 0.840 131.907 -5.526 -9.511 -99.200 -91.000 TYR 70 0.840 124.642 -7.079 -1.494 -99.200 -91.000 PHE 73 1.000 129.131 -2.721 2.204 -99.200 -91.000 PHE 76 1.000 134.802 -2.357 5.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scvA9 MET 81 HA -0.00 -0.02 0.19 -0.75 4.52 3.93 1scvA9 MET 81 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.18 1scvA9 MET 81 HB3 -0.00 -0.02 -0.00 -0.04 2.03 1.96 1scvA9 MET 81 HG2 -0.00 -0.01 -0.02 -0.04 2.63 2.56 1scvA9 MET 81 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 1scvA9 MET 81 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1scvA9 VAL 82 H -0.00 0.18 0.10 -0.55 8.24 7.96 1scvA9 VAL 82 HA -0.00 0.18 0.91 -0.75 4.13 4.47 1scvA9 VAL 82 HB -0.00 0.02 -0.04 -0.04 2.12 2.06 1scvA9 VAL 82 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1scvA9 VAL 82 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.81 1scvA9 ARG 83 H -0.00 0.23 -0.05 -0.55 8.46 8.09 1scvA9 ARG 83 HA 0.00 0.04 0.62 -0.75 4.34 4.25 1scvA9 ARG 83 HB2 0.00 0.10 -0.33 -0.04 1.90 1.62 1scvA9 ARG 83 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 1scvA9 ARG 83 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.50 1scvA9 ARG 83 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 1scvA9 ARG 83 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1scvA9 ARG 83 HD3 0.00 0.02 -0.04 -0.04 3.22 3.15 1scvA9 CYS 84 H 0.00 0.12 0.04 -0.55 8.50 8.11 1scvA9 CYS 84 HA 0.00 -0.03 0.35 -0.75 4.58 4.14 1scvA9 CYS 84 HB2 0.00 0.20 -0.23 -0.04 2.97 2.90 1scvA9 CYS 84 HB3 0.00 0.00 0.23 -0.04 2.97 3.16 1scvA9 MET 85 H -0.00 0.06 -0.12 -0.55 8.47 7.86 1scvA9 MET 85 HA 0.00 0.17 0.61 -0.75 4.52 4.55 1scvA9 MET 85 HB2 -0.00 0.17 -0.29 -0.04 2.15 2.00 1scvA9 MET 85 HB3 -0.00 -0.08 0.04 -0.04 2.03 1.95 1scvA9 MET 85 HG2 -0.00 0.02 -0.13 -0.04 2.63 2.47 1scvA9 MET 85 HG3 -0.00 0.05 0.02 -0.04 2.56 2.59 1scvA9 MET 85 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1scvA9 LYS 86 H 0.00 0.17 0.05 -0.55 8.42 8.08 1scvA9 LYS 86 HA -0.00 0.21 0.82 -0.75 4.32 4.59 1scvA9 LYS 86 HB2 0.00 0.02 0.09 -0.04 1.87 1.95 1scvA9 LYS 86 HB3 0.00 -0.11 0.00 -0.04 1.79 1.64 1scvA9 LYS 86 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 1scvA9 LYS 86 HG3 -0.00 0.04 0.01 -0.04 1.46 1.47 1scvA9 LYS 86 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1scvA9 LYS 86 HD3 -0.00 -0.08 0.10 -0.04 1.68 1.66 1scvA9 LYS 86 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1scvA9 LYS 86 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 1scvA9 ASP 87 H -0.00 0.18 0.10 -0.55 8.40 8.13 1scvA9 ASP 87 HA -0.00 0.24 0.71 -0.75 4.63 4.83 1scvA9 ASP 87 HB2 -0.00 0.01 0.21 -0.04 2.71 2.89 1scvA9 ASP 87 HB3 -0.00 0.07 0.05 -0.04 2.70 2.77 1scvA9 ASP 88 H 0.00 0.12 -0.63 -0.55 8.40 7.34 1scvA9 ASP 88 HA 0.00 0.15 0.56 -0.75 4.63 4.58 1scvA9 ASP 88 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 1scvA9 ASP 88 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 1scvA9 SER 89 H -0.00 0.54 -0.20 -0.55 8.46 8.25 1scvA9 SER 89 HA 0.00 0.16 0.51 -0.75 4.49 4.40 1scvA9 SER 89 HB2 -0.00 -0.00 0.19 -0.04 3.95 4.10 1scvA9 SER 89 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1scvA9 LYS 90 H 0.00 0.45 -0.52 -0.55 8.42 7.80 1scvA9 LYS 90 HA 0.00 0.08 0.72 -0.75 4.32 4.37 1scvA9 LYS 90 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1scvA9 LYS 90 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 1scvA9 LYS 90 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1scvA9 LYS 90 HG3 0.00 0.02 0.03 -0.04 1.46 1.48 1scvA9 LYS 90 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1scvA9 LYS 90 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1scvA9 LYS 90 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 1scvA9 LYS 90 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1scvA9 GLY 91 H 0.00 0.20 0.17 -0.55 8.43 8.26 1scvA9 GLY 91 HA2 0.00 0.13 0.41 -0.51 4.01 4.05 1scvA9 GLY 91 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 1scvA9 LYS 92 H 0.01 0.20 0.09 -0.55 8.42 8.16 1scvA9 LYS 92 HA 0.01 0.03 0.42 -0.75 4.32 4.03 1scvA9 LYS 92 HB2 0.01 0.03 0.19 -0.04 1.87 2.06 1scvA9 LYS 92 HB3 0.02 0.03 0.20 -0.04 1.79 1.99 1scvA9 LYS 92 HG2 0.01 -0.00 0.02 -0.04 1.46 1.46 1scvA9 LYS 92 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 1scvA9 LYS 92 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1scvA9 LYS 92 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1scvA9 LYS 92 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1scvA9 LYS 92 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1scvA9 THR 93 H 0.01 0.66 -0.05 -0.55 8.28 8.36 1scvA9 THR 93 HA -0.00 0.28 0.81 -0.75 4.39 4.73 1scvA9 THR 93 HB -0.01 -0.10 0.19 -0.04 4.32 4.36 1scvA9 THR 93 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.16 1scvA9 GLU 94 H -0.00 0.17 0.18 -0.55 8.60 8.40 1scvA9 GLU 94 HA -0.01 0.23 0.64 -0.75 4.29 4.39 1scvA9 GLU 94 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.17 1scvA9 GLU 94 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 1scvA9 GLU 94 HG2 -0.05 0.07 0.03 -0.04 2.34 2.34 1scvA9 GLU 94 HG3 -0.06 0.06 -0.01 -0.04 2.34 2.29 1scvA9 GLU 95 H 0.03 0.09 0.04 -0.55 8.60 8.21 1scvA9 GLU 95 HA 0.08 0.14 0.45 -0.75 4.29 4.21 1scvA9 GLU 95 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 1scvA9 GLU 95 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 1scvA9 GLU 95 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1scvA9 GLU 95 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1scvA9 GLU 96 H 0.04 0.07 -0.57 -0.55 8.60 7.59 1scvA9 GLU 96 HA 0.03 0.09 0.45 -0.75 4.29 4.11 1scvA9 GLU 96 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 1scvA9 GLU 96 HB3 0.03 -0.15 -0.06 -0.04 1.99 1.77 1scvA9 GLU 96 HG2 0.03 0.04 -0.66 -0.04 2.34 1.70 1scvA9 GLU 96 HG3 0.06 0.01 -0.34 -0.04 2.34 2.02 1scvA9 LEU 97 H 0.11 0.23 -0.55 -0.55 8.37 7.61 1scvA9 LEU 97 HA 0.25 0.06 0.27 -0.75 4.35 4.18 1scvA9 LEU 97 HB2 0.31 0.22 0.08 -0.04 1.64 2.20 1scvA9 LEU 97 HB3 0.27 -0.04 -0.00 -0.04 1.64 1.83 1scvA9 LEU 97 HG 0.02 0.15 0.18 -0.04 1.64 1.95 1scvA9 LEU 97 HD13 -0.16 0.00 0.05 -0.04 0.93 0.78 1scvA9 LEU 97 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.70 1scvA9 SER 98 H 0.10 0.25 -0.66 -0.55 8.46 7.61 1scvA9 SER 98 HA -0.53 0.06 0.53 -0.75 4.49 3.79 1scvA9 SER 98 HB2 -0.45 -0.00 -0.02 -0.04 3.95 3.44 1scvA9 SER 98 HB3 -1.24 -0.00 0.05 -0.04 3.93 2.70 1scvA9 ASP 99 H -0.00 0.22 -0.07 -0.55 8.40 8.00 1scvA9 ASP 99 HA -0.00 0.08 0.50 -0.75 4.63 4.46 1scvA9 ASP 99 HB2 0.01 0.01 0.19 -0.04 2.71 2.88 1scvA9 ASP 99 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 1scvA9 LEU 100 H 0.09 0.68 -0.11 -0.55 8.37 8.49 1scvA9 LEU 100 HA 0.07 0.09 0.43 -0.75 4.35 4.18 1scvA9 LEU 100 HB2 0.13 0.10 -0.03 -0.04 1.64 1.80 1scvA9 LEU 100 HB3 0.07 0.00 -0.10 -0.04 1.64 1.58 1scvA9 LEU 100 HG 0.06 -0.03 -0.05 -0.04 1.64 1.58 1scvA9 LEU 100 HD13 0.06 -0.00 -0.08 -0.04 0.93 0.87 1scvA9 LEU 100 HD23 0.06 -0.00 0.00 -0.04 0.89 0.91 1scvA9 PHE 101 H 0.21 0.22 -0.66 -0.55 8.34 7.56 1scvA9 PHE 101 HA -0.13 0.05 0.34 -0.75 4.62 4.13 1scvA9 PHE 101 HB2 0.10 0.22 0.16 -0.04 3.15 3.59 1scvA9 PHE 101 HB3 -0.04 0.15 0.11 -0.04 3.06 3.24 1scvA9 PHE 101 HD2 -0.08 0.07 -0.23 -0.04 7.28 7.00 1scvA9 PHE 101 HE2 -0.08 -0.15 -0.43 -0.04 7.38 6.67 1scvA9 PHE 101 HZ -0.09 0.16 -0.07 -0.04 7.32 7.28 1scvA9 ARG 102 H 0.17 0.35 -0.22 -0.55 8.46 8.20 1scvA9 ARG 102 HA 0.10 -0.09 0.37 -0.75 4.34 3.96 1scvA9 ARG 102 HB2 0.05 0.01 0.01 -0.04 1.90 1.93 1scvA9 ARG 102 HB3 0.09 -0.02 0.08 -0.04 1.80 1.91 1scvA9 ARG 102 HG2 0.05 0.01 0.14 -0.04 1.67 1.82 1scvA9 ARG 102 HG3 0.05 -0.01 0.03 -0.04 1.67 1.70 1scvA9 ARG 102 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.12 1scvA9 ARG 102 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1scvA9 MET 103 H 0.06 0.18 -0.59 -0.55 8.47 7.57 1scvA9 MET 103 HA 0.04 0.07 0.36 -0.75 4.52 4.23 1scvA9 MET 103 HB2 0.09 0.22 0.11 -0.04 2.15 2.53 1scvA9 MET 103 HB3 0.11 -0.02 0.01 -0.04 2.03 2.09 1scvA9 MET 103 HG2 0.04 -0.03 -0.01 -0.04 2.63 2.60 1scvA9 MET 103 HG3 0.05 -0.03 0.02 -0.04 2.56 2.56 1scvA9 MET 103 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 1scvA9 PHE 104 H 0.05 0.32 -0.53 -0.55 8.34 7.63 1scvA9 PHE 104 HA -0.12 0.13 0.66 -0.75 4.62 4.54 1scvA9 PHE 104 HB2 -0.35 0.12 0.10 -0.04 3.15 2.97 1scvA9 PHE 104 HB3 -0.36 -0.14 -0.10 -0.04 3.06 2.42 1scvA9 PHE 104 HD2 -0.14 -0.03 -0.14 -0.04 7.28 6.92 1scvA9 PHE 104 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.22 1scvA9 PHE 104 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 1scvA9 ASP 105 H -0.08 0.22 -0.15 -0.55 8.40 7.85 1scvA9 ASP 105 HA -0.08 -0.04 0.51 -0.75 4.63 4.27 1scvA9 ASP 105 HB2 -0.05 0.13 0.13 -0.04 2.71 2.88 1scvA9 ASP 105 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 1scvA9 LYS 106 H -0.02 -0.07 0.25 -0.55 8.42 8.03 1scvA9 LYS 106 HA -0.03 0.35 0.81 -0.75 4.32 4.69 1scvA9 LYS 106 HB2 -0.04 0.04 0.11 -0.04 1.87 1.94 1scvA9 LYS 106 HB3 -0.02 -0.13 0.15 -0.04 1.79 1.76 1scvA9 LYS 106 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1scvA9 LYS 106 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.36 1scvA9 LYS 106 HD2 -0.05 0.04 0.01 -0.04 1.69 1.65 1scvA9 LYS 106 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1scvA9 LYS 106 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 1scvA9 LYS 106 HE3 -0.02 -0.02 0.14 -0.04 2.99 3.05 1scvA9 ASN 107 H 0.01 -0.11 0.18 -0.55 8.53 8.07 1scvA9 ASN 107 HA 0.01 0.31 0.81 -0.75 4.76 5.14 1scvA9 ASN 107 HB2 0.02 0.09 0.05 -0.04 2.88 3.00 1scvA9 ASN 107 HB3 0.01 0.04 0.02 -0.04 2.79 2.83 1scvA9 ASN 107 HD21 0.02 0.07 0.02 -0.04 7.03 7.09 1scvA9 ASN 107 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1scvA9 ALA 108 H 0.03 -0.13 -0.13 -0.55 8.40 7.62 1scvA9 ALA 108 HA 0.07 -0.05 0.30 -0.75 4.34 3.90 1scvA9 ALA 108 HB3 0.03 0.11 -0.01 -0.04 1.41 1.51 1scvA9 ASP 109 H 0.11 -0.11 0.12 -0.55 8.40 7.97 1scvA9 ASP 109 HA 0.09 0.34 0.90 -0.75 4.63 5.20 1scvA9 ASP 109 HB2 0.13 -0.11 0.09 -0.04 2.71 2.79 1scvA9 ASP 109 HB3 0.18 0.03 -0.02 -0.04 2.70 2.85 1scvA9 GLY 110 H 0.19 -0.11 0.18 -0.55 8.43 8.15 1scvA9 GLY 110 HA2 0.02 0.03 0.29 -0.51 4.01 3.83 1scvA9 GLY 110 HA3 -0.15 0.28 0.92 -0.51 4.01 4.56 1scvA9 TYR 111 H 0.30 -0.00 0.18 -0.55 8.29 8.22 1scvA9 TYR 111 HA 0.39 0.37 0.89 -0.75 4.56 5.45 1scvA9 TYR 111 HB2 0.08 -0.04 -0.08 -0.04 3.06 2.99 1scvA9 TYR 111 HB3 0.10 0.02 0.00 -0.04 2.98 3.07 1scvA9 TYR 111 HD2 0.08 -0.06 -0.29 -0.04 7.15 6.83 1scvA9 TYR 111 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 1scvA9 ILE 112 H 0.22 0.50 0.36 -0.55 8.25 8.78 1scvA9 ILE 112 HA 0.05 0.09 1.03 -0.75 4.18 4.59 1scvA9 ILE 112 HB -0.02 0.00 0.03 -0.04 1.89 1.86 1scvA9 ILE 112 HG12 -0.18 0.12 -0.31 -0.04 1.49 1.08 1scvA9 ILE 112 HG13 -0.15 -0.13 -0.70 -0.04 1.21 0.20 1scvA9 ILE 112 HG23 -0.02 0.04 0.02 -0.04 0.93 0.93 1scvA9 ILE 112 HD13 -0.73 0.05 -0.16 -0.04 0.88 0.00 1scvA9 ASP 113 H 0.01 0.05 0.26 -0.55 8.40 8.18 1scvA9 ASP 113 HA 0.02 0.35 0.92 -0.75 4.63 5.17 1scvA9 ASP 113 HB2 0.01 -0.01 0.28 -0.04 2.71 2.96 1scvA9 ASP 113 HB3 0.03 0.17 0.00 -0.04 2.70 2.86 1scvA9 LEU 114 H 0.00 0.32 0.19 -0.55 8.37 8.34 1scvA9 LEU 114 HA -0.01 0.13 0.35 -0.75 4.35 4.08 1scvA9 LEU 114 HB2 -0.00 0.02 0.17 -0.04 1.64 1.78 1scvA9 LEU 114 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1scvA9 LEU 114 HG -0.00 0.04 -0.02 -0.04 1.64 1.62 1scvA9 LEU 114 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 1scvA9 LEU 114 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 1scvA9 GLU 115 H -0.01 0.03 -0.27 -0.55 8.60 7.81 1scvA9 GLU 115 HA -0.02 0.17 0.46 -0.75 4.29 4.15 1scvA9 GLU 115 HB2 -0.01 0.00 0.11 -0.04 2.09 2.16 1scvA9 GLU 115 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1scvA9 GLU 115 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1scvA9 GLU 115 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1scvA9 GLU 116 H -0.01 -0.00 0.00 -0.55 8.60 8.04 1scvA9 GLU 116 HA -0.04 0.13 0.47 -0.75 4.29 4.10 1scvA9 GLU 116 HB2 -0.02 -0.25 0.30 -0.04 2.09 2.09 1scvA9 GLU 116 HB3 -0.05 0.20 0.10 -0.04 1.99 2.19 1scvA9 GLU 116 HG2 -0.02 -0.19 0.23 -0.04 2.34 2.32 1scvA9 GLU 116 HG3 -0.01 0.08 0.12 -0.04 2.34 2.48 1scvA9 LEU 117 H -0.04 0.52 -0.04 -0.55 8.37 8.26 1scvA9 LEU 117 HA -0.15 0.09 0.36 -0.75 4.35 3.89 1scvA9 LEU 117 HB2 -0.02 0.03 0.03 -0.04 1.64 1.63 1scvA9 LEU 117 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 1scvA9 LEU 117 HG -0.03 -0.01 -0.06 -0.04 1.64 1.49 1scvA9 LEU 117 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1scvA9 LEU 117 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 1scvA9 LYS 118 H -0.05 0.23 -0.75 -0.55 8.42 7.30 1scvA9 LYS 118 HA -0.04 -0.02 0.39 -0.75 4.32 3.90 1scvA9 LYS 118 HB2 -0.03 0.27 0.27 -0.04 1.87 2.34 1scvA9 LYS 118 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 1scvA9 LYS 118 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.40 1scvA9 LYS 118 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1scvA9 LYS 118 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 1scvA9 LYS 118 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.64 1scvA9 LYS 118 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1scvA9 LYS 118 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.81 1scvA9 ILE 119 H -0.07 0.41 -0.16 -0.55 8.25 7.88 1scvA9 ILE 119 HA -0.06 0.06 0.51 -0.75 4.18 3.94 1scvA9 ILE 119 HB -0.08 0.12 0.14 -0.04 1.89 2.02 1scvA9 ILE 119 HG12 -0.04 -0.02 0.04 -0.04 1.49 1.44 1scvA9 ILE 119 HG13 -0.04 -0.01 0.10 -0.04 1.21 1.21 1scvA9 ILE 119 HG23 -0.05 0.00 -0.00 -0.04 0.93 0.84 1scvA9 ILE 119 HD13 -0.04 -0.01 0.05 -0.04 0.88 0.84 1scvA9 MET 120 H -0.16 0.31 -0.13 -0.55 8.47 7.95 1scvA9 MET 120 HA -0.21 0.09 0.40 -0.75 4.52 4.05 1scvA9 MET 120 HB2 -0.42 0.03 0.14 -0.04 2.15 1.86 1scvA9 MET 120 HB3 -0.46 0.01 0.01 -0.04 2.03 1.55 1scvA9 MET 120 HG2 -0.47 0.11 0.10 -0.04 2.63 2.32 1scvA9 MET 120 HG3 -1.67 -0.06 0.05 -0.04 2.56 0.85 1scvA9 MET 120 HE3 -0.34 -0.00 -0.22 -0.04 2.10 1.49 1scvA9 LEU 121 H -0.12 0.32 -0.44 -0.55 8.37 7.58 1scvA9 LEU 121 HA -0.07 0.03 0.49 -0.75 4.35 4.05 1scvA9 LEU 121 HB2 -0.05 0.15 0.12 -0.04 1.64 1.81 1scvA9 LEU 121 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.47 1scvA9 LEU 121 HG -0.02 -0.10 -0.03 -0.04 1.64 1.44 1scvA9 LEU 121 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1scvA9 LEU 121 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1scvA9 GLN 122 H -0.06 0.26 -0.31 -0.55 8.47 7.81 1scvA9 GLN 122 HA -0.03 0.03 0.37 -0.75 4.36 3.97 1scvA9 GLN 122 HB2 -0.05 0.25 0.18 -0.04 2.15 2.50 1scvA9 GLN 122 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 1scvA9 GLN 122 HG2 -0.03 -0.05 0.08 -0.04 2.40 2.36 1scvA9 GLN 122 HG3 -0.04 0.01 0.13 -0.04 2.39 2.46 1scvA9 GLN 122 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.91 1scvA9 GLN 122 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 1scvA9 ALA 123 H -0.06 0.18 -0.65 -0.55 8.40 7.32 1scvA9 ALA 123 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1scvA9 ALA 123 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.38 1scvA9 THR 124 H -0.03 0.22 -0.25 -0.55 8.28 7.68 1scvA9 THR 124 HA -0.01 -0.06 0.39 -0.75 4.39 3.95 1scvA9 THR 124 HB -0.00 -0.20 0.08 -0.04 4.32 4.16 1scvA9 THR 124 HG23 -0.01 0.00 0.06 -0.04 1.22 1.23 1scvA9 GLY 125 H -0.00 -0.03 0.17 -0.55 8.43 8.02 1scvA9 GLY 125 HA2 -0.01 0.19 0.58 -0.51 4.01 4.27 1scvA9 GLY 125 HA3 -0.00 -0.09 0.37 -0.51 4.01 3.77 1scvA9 GLU 126 H -0.00 -0.07 0.04 -0.55 8.60 8.02 1scvA9 GLU 126 HA -0.00 0.03 0.32 -0.75 4.29 3.89 1scvA9 GLU 126 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1scvA9 GLU 126 HB3 0.00 -0.02 0.10 -0.04 1.99 2.04 1scvA9 GLU 126 HG2 -0.00 -0.09 -0.02 -0.04 2.34 2.18 1scvA9 GLU 126 HG3 -0.00 0.05 -0.35 -0.04 2.34 2.00 1scvA9 THR 127 H -0.00 0.07 0.13 -0.55 8.28 7.93 1scvA9 THR 127 HA -0.01 0.25 0.87 -0.75 4.39 4.75 1scvA9 THR 127 HB -0.00 0.04 0.03 -0.04 4.32 4.35 1scvA9 THR 127 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.18 1scvA9 ILE 128 H -0.01 0.25 0.11 -0.55 8.25 8.05 1scvA9 ILE 128 HA -0.00 0.13 0.80 -0.75 4.18 4.35 1scvA9 ILE 128 HB -0.01 0.04 -0.04 -0.04 1.89 1.84 1scvA9 ILE 128 HG12 -0.01 0.14 -0.20 -0.04 1.49 1.38 1scvA9 ILE 128 HG13 -0.01 0.03 -0.08 -0.04 1.21 1.10 1scvA9 ILE 128 HG23 -0.00 0.01 0.05 -0.04 0.93 0.95 1scvA9 ILE 128 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.57 1scvA9 THR 129 H -0.00 0.09 0.19 -0.55 8.28 8.01 1scvA9 THR 129 HA -0.00 0.32 0.94 -0.75 4.39 4.89 1scvA9 THR 129 HB -0.00 0.17 0.00 -0.04 4.32 4.46 1scvA9 THR 129 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 1scvA9 GLU 130 H -0.00 0.24 0.17 -0.55 8.60 8.46 1scvA9 GLU 130 HA -0.01 0.15 0.42 -0.75 4.29 4.10 1scvA9 GLU 130 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 1scvA9 GLU 130 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 1scvA9 GLU 130 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1scvA9 GLU 130 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 1scvA9 ASP 131 H -0.00 0.07 -0.16 -0.55 8.40 7.76 1scvA9 ASP 131 HA 0.00 0.14 0.43 -0.75 4.63 4.45 1scvA9 ASP 131 HB2 0.00 -0.05 0.10 -0.04 2.71 2.72 1scvA9 ASP 131 HB3 0.00 0.08 -0.06 -0.04 2.70 2.68 1scvA9 ASP 132 H 0.00 0.06 -0.20 -0.55 8.40 7.71 1scvA9 ASP 132 HA 0.01 0.11 0.40 -0.75 4.63 4.39 1scvA9 ASP 132 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 1scvA9 ASP 132 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 1scvA9 ILE 133 H 0.00 0.40 -0.18 -0.55 8.25 7.92 1scvA9 ILE 133 HA 0.01 0.06 0.37 -0.75 4.18 3.86 1scvA9 ILE 133 HB -0.01 0.08 0.02 -0.04 1.89 1.95 1scvA9 ILE 133 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 1scvA9 ILE 133 HG13 -0.00 -0.09 0.04 -0.04 1.21 1.12 1scvA9 ILE 133 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 1scvA9 ILE 133 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.65 1scvA9 GLU 134 H 0.00 0.26 -0.61 -0.55 8.60 7.71 1scvA9 GLU 134 HA -0.00 0.00 0.45 -0.75 4.29 3.99 1scvA9 GLU 134 HB2 0.00 0.13 0.26 -0.04 2.09 2.44 1scvA9 GLU 134 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1scvA9 GLU 134 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1scvA9 GLU 134 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 1scvA9 GLU 135 H 0.01 0.40 -0.17 -0.55 8.60 8.30 1scvA9 GLU 135 HA 0.00 0.09 0.60 -0.75 4.29 4.23 1scvA9 GLU 135 HB2 0.02 0.11 0.14 -0.04 2.09 2.31 1scvA9 GLU 135 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1scvA9 GLU 135 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1scvA9 GLU 135 HG3 0.01 0.11 0.04 -0.04 2.34 2.46 1scvA9 LEU 136 H 0.02 0.36 -0.18 -0.55 8.37 8.02 1scvA9 LEU 136 HA 0.07 0.06 0.35 -0.75 4.35 4.08 1scvA9 LEU 136 HB2 0.04 0.06 0.14 -0.04 1.64 1.83 1scvA9 LEU 136 HB3 0.06 0.01 -0.06 -0.04 1.64 1.61 1scvA9 LEU 136 HG 0.13 -0.00 -0.01 -0.04 1.64 1.71 1scvA9 LEU 136 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.90 1scvA9 LEU 136 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1scvA9 MET 137 H 0.00 0.37 -0.31 -0.55 8.47 7.99 1scvA9 MET 137 HA -0.06 0.07 0.36 -0.75 4.52 4.14 1scvA9 MET 137 HB2 -0.00 0.00 -0.06 -0.04 2.15 2.05 1scvA9 MET 137 HB3 -0.01 0.13 -0.05 -0.04 2.03 2.05 1scvA9 MET 137 HG2 -0.02 -0.00 -0.22 -0.04 2.63 2.34 1scvA9 MET 137 HG3 -0.03 -0.04 -0.11 -0.04 2.56 2.35 1scvA9 MET 137 HE3 0.02 -0.04 -0.32 -0.04 2.10 1.72 1scvA9 LYS 138 H -0.03 0.18 -0.69 -0.55 8.42 7.33 1scvA9 LYS 138 HA -0.04 0.02 0.40 -0.75 4.32 3.94 1scvA9 LYS 138 HB2 -0.01 0.05 0.23 -0.04 1.87 2.09 1scvA9 LYS 138 HB3 -0.01 0.09 0.23 -0.04 1.79 2.05 1scvA9 LYS 138 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 1scvA9 LYS 138 HG3 -0.02 -0.00 -0.00 -0.04 1.46 1.40 1scvA9 LYS 138 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 1scvA9 LYS 138 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1scvA9 LYS 138 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1scvA9 LYS 138 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1scvA9 ASP 139 H -0.05 0.36 -0.02 -0.55 8.40 8.14 1scvA9 ASP 139 HA -0.04 0.07 0.31 -0.75 4.63 4.21 1scvA9 ASP 139 HB2 0.18 0.04 0.08 -0.04 2.71 2.97 1scvA9 ASP 139 HB3 0.06 -0.03 0.10 -0.04 2.70 2.80 1scvA9 GLY 140 H -0.40 0.07 -0.96 -0.55 8.43 6.60 1scvA9 GLY 140 HA2 -1.48 0.13 0.62 -0.51 4.01 2.77 1scvA9 GLY 140 HA3 -0.82 -0.05 0.18 -0.51 4.01 2.82 1scvA9 ASP 141 H -0.18 0.56 -0.08 -0.55 8.40 8.15 1scvA9 ASP 141 HA -0.04 -0.08 0.61 -0.75 4.63 4.37 1scvA9 ASP 141 HB2 -0.05 0.18 0.10 -0.04 2.71 2.89 1scvA9 ASP 141 HB3 -0.04 0.11 0.28 -0.04 2.70 3.01 1scvA9 LYS 142 H -0.01 0.21 0.31 -0.55 8.42 8.38 1scvA9 LYS 142 HA -0.01 0.26 0.67 -0.75 4.32 4.49 1scvA9 LYS 142 HB2 0.02 -0.09 0.17 -0.04 1.87 1.93 1scvA9 LYS 142 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1scvA9 LYS 142 HG2 0.00 0.12 -0.14 -0.04 1.46 1.41 1scvA9 LYS 142 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.44 1scvA9 LYS 142 HD2 0.01 -0.06 0.06 -0.04 1.69 1.66 1scvA9 LYS 142 HD3 0.00 0.11 -0.13 -0.04 1.68 1.61 1scvA9 LYS 142 HE2 0.06 0.07 -0.06 -0.04 2.99 3.02 1scvA9 LYS 142 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.91 1scvA9 ASN 143 H 0.02 -0.00 0.13 -0.55 8.53 8.12 1scvA9 ASN 143 HA 0.02 0.23 0.62 -0.75 4.76 4.87 1scvA9 ASN 143 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 1scvA9 ASN 143 HB3 0.04 -0.09 0.08 -0.04 2.79 2.78 1scvA9 ASN 143 HD21 0.02 0.04 0.08 -0.04 7.03 7.13 1scvA9 ASN 143 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1scvA9 ASN 144 H 0.00 0.02 -0.34 -0.55 8.53 7.67 1scvA9 ASN 144 HA -0.00 0.05 0.25 -0.75 4.76 4.30 1scvA9 ASN 144 HB2 0.00 0.07 -0.46 -0.04 2.88 2.45 1scvA9 ASN 144 HB3 0.00 0.09 0.25 -0.04 2.79 3.08 1scvA9 ASN 144 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 1scvA9 ASN 144 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1scvA9 ASP 145 H 0.01 -0.00 -0.17 -0.55 8.40 7.69 1scvA9 ASP 145 HA -0.00 0.29 0.74 -0.75 4.63 4.91 1scvA9 ASP 145 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1scvA9 ASP 145 HB3 0.01 0.09 -0.07 -0.04 2.70 2.69 1scvA9 GLY 146 H 0.00 0.07 -0.30 -0.55 8.43 7.66 1scvA9 GLY 146 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1scvA9 GLY 146 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 1scvA9 ARG 147 H 0.03 0.01 -0.26 -0.55 8.46 7.69 1scvA9 ARG 147 HA 0.05 0.23 0.74 -0.75 4.34 4.61 1scvA9 ARG 147 HB2 0.08 -0.05 -0.17 -0.04 1.90 1.72 1scvA9 ARG 147 HB3 0.14 -0.04 0.05 -0.04 1.80 1.91 1scvA9 ARG 147 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 1scvA9 ARG 147 HG3 0.01 0.14 -0.59 -0.04 1.67 1.18 1scvA9 ARG 147 HD2 -0.04 0.04 -0.12 -0.04 3.22 3.06 1scvA9 ARG 147 HD3 0.05 -0.09 -0.18 -0.04 3.22 2.97 1scvA9 ILE 148 H 0.12 0.51 0.35 -0.55 8.25 8.67 1scvA9 ILE 148 HA 0.13 0.14 1.00 -0.75 4.18 4.69 1scvA9 ILE 148 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 1scvA9 ILE 148 HG12 -0.02 0.12 -0.37 -0.04 1.49 1.17 1scvA9 ILE 148 HG13 0.02 -0.12 -0.33 -0.04 1.21 0.75 1scvA9 ILE 148 HG23 0.14 0.05 -0.05 -0.04 0.93 1.03 1scvA9 ILE 148 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 1scvA9 ASP 149 H 0.19 0.16 0.24 -0.55 8.40 8.44 1scvA9 ASP 149 HA 0.18 0.34 0.95 -0.75 4.63 5.35 1scvA9 ASP 149 HB2 -0.26 0.01 0.23 -0.04 2.71 2.64 1scvA9 ASP 149 HB3 0.08 0.13 -0.01 -0.04 2.70 2.86 1scvA9 TYR 150 H -0.66 0.33 0.20 -0.55 8.29 7.61 1scvA9 TYR 150 HA 0.02 0.13 0.38 -0.75 4.56 4.34 1scvA9 TYR 150 HB2 -0.79 0.06 0.14 -0.04 3.06 2.42 1scvA9 TYR 150 HB3 -0.39 0.01 0.11 -0.04 2.98 2.67 1scvA9 TYR 150 HD2 0.02 0.05 -0.11 -0.04 7.15 7.07 1scvA9 TYR 150 HE2 0.01 -0.05 -0.22 -0.04 6.85 6.55 1scvA9 ASP 151 H -0.07 0.03 -0.29 -0.55 8.40 7.52 1scvA9 ASP 151 HA -0.18 0.17 0.50 -0.75 4.63 4.36 1scvA9 ASP 151 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 1scvA9 ASP 151 HB3 -0.01 0.07 0.00 -0.04 2.70 2.73 1scvA9 GLU 152 H 0.04 0.05 0.02 -0.55 8.60 8.16 1scvA9 GLU 152 HA 0.02 0.16 0.49 -0.75 4.29 4.20 1scvA9 GLU 152 HB2 0.06 0.06 0.20 -0.04 2.09 2.37 1scvA9 GLU 152 HB3 0.05 0.01 0.17 -0.04 1.99 2.18 1scvA9 GLU 152 HG2 0.12 -0.14 0.24 -0.04 2.34 2.52 1scvA9 GLU 152 HG3 0.14 0.21 0.02 -0.04 2.34 2.67 1scvA9 PHE 153 H 0.18 0.32 -0.38 -0.55 8.34 7.91 1scvA9 PHE 153 HA 0.16 0.08 0.47 -0.75 4.62 4.57 1scvA9 PHE 153 HB2 0.22 0.03 0.00 -0.04 3.15 3.36 1scvA9 PHE 153 HB3 0.06 0.03 0.05 -0.04 3.06 3.16 1scvA9 PHE 153 HD2 0.30 0.02 -0.02 -0.04 7.28 7.53 1scvA9 PHE 153 HE2 0.06 0.04 -0.06 -0.04 7.38 7.37 1scvA9 PHE 153 HZ -0.11 0.03 -0.07 -0.04 7.32 7.13 1scvA9 LEU 154 H -0.12 0.35 -0.40 -0.55 8.37 7.65 1scvA9 LEU 154 HA -0.35 0.02 0.36 -0.75 4.35 3.62 1scvA9 LEU 154 HB2 -0.18 0.20 0.15 -0.04 1.64 1.76 1scvA9 LEU 154 HB3 -0.19 -0.04 0.04 -0.04 1.64 1.41 1scvA9 LEU 154 HG -0.61 0.34 0.25 -0.04 1.64 1.57 1scvA9 LEU 154 HD13 -0.26 -0.03 0.03 -0.04 0.93 0.63 1scvA9 LEU 154 HD23 -0.45 -0.03 0.03 -0.04 0.89 0.39 1scvA9 GLU 155 H -0.04 0.23 -0.49 -0.55 8.60 7.75 1scvA9 GLU 155 HA -0.05 0.13 0.62 -0.75 4.29 4.24 1scvA9 GLU 155 HB2 0.04 0.12 0.09 -0.04 2.09 2.29 1scvA9 GLU 155 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1scvA9 GLU 155 HG2 -0.04 -0.07 -0.03 -0.04 2.34 2.15 1scvA9 GLU 155 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1scvA9 PHE 156 H 0.11 0.17 -0.13 -0.55 8.34 7.94 1scvA9 PHE 156 HA -0.01 0.19 0.49 -0.75 4.62 4.53 1scvA9 PHE 156 HB2 0.09 0.08 0.16 -0.04 3.15 3.44 1scvA9 PHE 156 HB3 0.18 -0.03 0.16 -0.04 3.06 3.33 1scvA9 PHE 156 HD2 0.21 0.03 -0.02 -0.04 7.28 7.45 1scvA9 PHE 156 HE2 0.07 -0.01 -0.12 -0.04 7.38 7.28 1scvA9 PHE 156 HZ 0.06 -0.01 -0.10 -0.04 7.32 7.23 1scvA9 MET 157 H -0.34 0.62 -0.09 -0.55 8.47 8.11 1scvA9 MET 157 HA -0.41 0.05 0.51 -0.75 4.52 3.92 1scvA9 MET 157 HB2 -1.07 0.17 0.07 -0.04 2.15 1.28 1scvA9 MET 157 HB3 -0.42 -0.02 0.01 -0.04 2.03 1.55 1scvA9 MET 157 HG2 -0.38 -0.01 -0.03 -0.04 2.63 2.17 1scvA9 MET 157 HG3 -0.57 -0.03 -0.01 -0.04 2.56 1.91 1scvA9 MET 157 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07 1scvA9 LYS 158 H -0.16 0.19 -0.98 -0.55 8.42 6.91 1scvA9 LYS 158 HA -0.12 0.05 0.60 -0.75 4.32 4.10 1scvA9 LYS 158 HB2 -0.11 0.23 0.17 -0.04 1.87 2.12 1scvA9 LYS 158 HB3 -0.06 0.12 0.19 -0.04 1.79 1.99 1scvA9 LYS 158 HG2 -0.05 -0.02 0.11 -0.04 1.46 1.46 1scvA9 LYS 158 HG3 -0.07 -0.04 0.06 -0.04 1.46 1.37 1scvA9 LYS 158 HD2 -0.09 0.06 0.04 -0.04 1.69 1.66 1scvA9 LYS 158 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 1scvA9 LYS 158 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.92 1scvA9 LYS 158 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 1scvA9 GLY 159 H -0.14 0.24 -0.69 -0.55 8.43 7.28 1scvA9 GLY 159 HA2 -0.08 -0.05 0.26 -0.51 4.01 3.63 1scvA9 GLY 159 HA3 -0.06 0.19 0.80 -0.51 4.01 4.42 1scvA9 VAL 160 H -0.15 0.01 0.07 -0.55 8.24 7.61 1scvA9 VAL 160 HA -0.12 0.22 0.60 -0.75 4.13 4.08 1scvA9 VAL 160 HB -0.18 -0.13 0.10 -0.04 2.12 1.86 1scvA9 VAL 160 HG13 -0.21 -0.01 -0.07 -0.04 0.97 0.64 1scvA9 VAL 160 HG23 -0.65 -0.03 0.04 -0.04 0.95 0.27 1scvA9 GLU 161 H -0.07 0.04 -0.01 -0.55 8.60 8.02 1scvA9 GLU 161 HA -0.01 0.30 0.71 -0.75 4.29 4.55 1scvA9 GLU 161 HB2 -0.01 0.02 0.04 -0.04 2.09 2.11 1scvA9 GLU 161 HB3 -0.01 0.04 -0.09 -0.04 1.99 1.90 1scvA9 GLU 161 HG2 -0.04 -0.07 0.06 -0.04 2.34 2.24 1scvA9 GLU 161 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33