============================================================================= 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 1.000 128.210 -1.972 -4.303 -99.200 -91.000 PHE 24 1.000 129.814 4.266 0.841 -99.200 -91.000 TYR 31 0.840 131.768 -5.490 -9.804 -99.200 -91.000 TYR 70 0.840 124.430 -6.961 -1.538 -99.200 -91.000 PHE 73 1.000 128.738 -2.633 1.858 -99.200 -91.000 PHE 76 1.000 134.659 -2.496 5.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scvA10 MET 81 HA 0.00 -0.00 0.20 -0.75 4.52 3.96 1scvA10 MET 81 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 1scvA10 MET 81 HB3 0.00 -0.01 0.06 -0.04 2.03 2.04 1scvA10 MET 81 HG2 0.00 -0.06 0.06 -0.04 2.63 2.59 1scvA10 MET 81 HG3 0.00 0.04 -0.16 -0.04 2.56 2.41 1scvA10 MET 81 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1scvA10 VAL 82 H 0.00 0.09 0.15 -0.55 8.24 7.92 1scvA10 VAL 82 HA 0.00 0.19 0.91 -0.75 4.13 4.47 1scvA10 VAL 82 HB 0.00 -0.01 0.01 -0.04 2.12 2.08 1scvA10 VAL 82 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1scvA10 VAL 82 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1scvA10 ARG 83 H 0.00 -0.01 0.14 -0.55 8.46 8.04 1scvA10 ARG 83 HA 0.00 0.12 0.63 -0.75 4.34 4.34 1scvA10 ARG 83 HB2 0.00 -0.05 0.12 -0.04 1.90 1.93 1scvA10 ARG 83 HB3 0.00 0.04 -0.02 -0.04 1.80 1.78 1scvA10 ARG 83 HG2 0.00 -0.05 0.16 -0.04 1.67 1.74 1scvA10 ARG 83 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1scvA10 ARG 83 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1scvA10 ARG 83 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1scvA10 CYS 84 H 0.00 0.22 0.15 -0.55 8.50 8.32 1scvA10 CYS 84 HA 0.00 0.16 0.54 -0.75 4.58 4.52 1scvA10 CYS 84 HB2 0.00 0.12 -0.36 -0.04 2.97 2.69 1scvA10 CYS 84 HB3 0.00 -0.08 -0.07 -0.04 2.97 2.79 1scvA10 MET 85 H 0.00 0.11 0.11 -0.55 8.47 8.14 1scvA10 MET 85 HA 0.00 0.14 0.52 -0.75 4.52 4.43 1scvA10 MET 85 HB2 0.00 -0.07 0.17 -0.04 2.15 2.21 1scvA10 MET 85 HB3 0.00 0.03 -0.07 -0.04 2.03 1.95 1scvA10 MET 85 HG2 0.00 0.04 0.01 -0.04 2.63 2.65 1scvA10 MET 85 HG3 0.00 -0.01 0.01 -0.04 2.56 2.53 1scvA10 MET 85 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1scvA10 LYS 86 H 0.00 0.02 0.02 -0.55 8.42 7.90 1scvA10 LYS 86 HA 0.00 -0.03 0.34 -0.75 4.32 3.88 1scvA10 LYS 86 HB2 0.00 0.13 -0.55 -0.04 1.87 1.41 1scvA10 LYS 86 HB3 0.00 -0.03 0.08 -0.04 1.79 1.81 1scvA10 LYS 86 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1scvA10 LYS 86 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 1scvA10 LYS 86 HD2 0.00 0.02 -0.06 -0.04 1.69 1.62 1scvA10 LYS 86 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1scvA10 LYS 86 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1scvA10 LYS 86 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1scvA10 ASP 87 H 0.00 0.11 0.02 -0.55 8.40 7.99 1scvA10 ASP 87 HA 0.00 0.17 0.60 -0.75 4.63 4.65 1scvA10 ASP 87 HB2 0.00 0.04 0.04 -0.04 2.71 2.75 1scvA10 ASP 87 HB3 0.00 -0.02 0.03 -0.04 2.70 2.68 1scvA10 ASP 88 H 0.00 0.37 0.08 -0.55 8.40 8.31 1scvA10 ASP 88 HA 0.00 0.19 0.82 -0.75 4.63 4.89 1scvA10 ASP 88 HB2 0.00 0.01 -0.05 -0.04 2.71 2.63 1scvA10 ASP 88 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 1scvA10 SER 89 H 0.00 0.10 0.16 -0.55 8.46 8.17 1scvA10 SER 89 HA 0.00 0.18 0.85 -0.75 4.49 4.77 1scvA10 SER 89 HB2 0.00 0.00 0.07 -0.04 3.95 3.98 1scvA10 SER 89 HB3 0.00 -0.01 0.00 -0.04 3.93 3.89 1scvA10 LYS 90 H 0.01 0.22 0.09 -0.55 8.42 8.18 1scvA10 LYS 90 HA 0.01 0.14 0.80 -0.75 4.32 4.51 1scvA10 LYS 90 HB2 0.01 -0.05 0.02 -0.04 1.87 1.82 1scvA10 LYS 90 HB3 0.01 0.07 -0.03 -0.04 1.79 1.79 1scvA10 LYS 90 HG2 0.01 -0.02 0.24 -0.04 1.46 1.65 1scvA10 LYS 90 HG3 0.01 -0.00 0.10 -0.04 1.46 1.53 1scvA10 LYS 90 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 1scvA10 LYS 90 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 1scvA10 LYS 90 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1scvA10 LYS 90 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1scvA10 GLY 91 H 0.01 0.26 -0.01 -0.55 8.43 8.14 1scvA10 GLY 91 HA2 0.01 0.25 0.84 -0.51 4.01 4.59 1scvA10 GLY 91 HA3 0.01 0.04 0.32 -0.51 4.01 3.86 1scvA10 LYS 92 H 0.02 0.28 -0.26 -0.55 8.42 7.90 1scvA10 LYS 92 HA 0.02 0.15 0.85 -0.75 4.32 4.58 1scvA10 LYS 92 HB2 0.03 0.08 -0.03 -0.04 1.87 1.91 1scvA10 LYS 92 HB3 0.04 -0.20 -0.19 -0.04 1.79 1.39 1scvA10 LYS 92 HG2 0.03 0.01 -0.14 -0.04 1.46 1.32 1scvA10 LYS 92 HG3 0.02 0.06 -0.09 -0.04 1.46 1.42 1scvA10 LYS 92 HD2 0.01 -0.03 -0.21 -0.04 1.69 1.43 1scvA10 LYS 92 HD3 0.02 0.02 -0.13 -0.04 1.68 1.54 1scvA10 LYS 92 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 1scvA10 LYS 92 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1scvA10 THR 93 H 0.02 0.08 0.13 -0.55 8.28 7.96 1scvA10 THR 93 HA 0.02 0.30 0.81 -0.75 4.39 4.77 1scvA10 THR 93 HB -0.00 0.10 0.05 -0.04 4.32 4.43 1scvA10 THR 93 HG23 0.00 0.05 -0.07 -0.04 1.22 1.16 1scvA10 GLU 94 H 0.00 0.14 0.19 -0.55 8.60 8.38 1scvA10 GLU 94 HA -0.01 0.23 0.58 -0.75 4.29 4.34 1scvA10 GLU 94 HB2 -0.03 0.09 0.13 -0.04 2.09 2.23 1scvA10 GLU 94 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.04 1scvA10 GLU 94 HG2 -0.04 -0.05 -0.17 -0.04 2.34 2.04 1scvA10 GLU 94 HG3 -0.09 0.10 0.05 -0.04 2.34 2.36 1scvA10 GLU 95 H 0.03 0.06 0.05 -0.55 8.60 8.19 1scvA10 GLU 95 HA 0.12 0.15 0.38 -0.75 4.29 4.18 1scvA10 GLU 95 HB2 0.04 0.01 0.13 -0.04 2.09 2.22 1scvA10 GLU 95 HB3 0.04 0.00 -0.06 -0.04 1.99 1.94 1scvA10 GLU 95 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 1scvA10 GLU 95 HG3 0.09 0.02 0.10 -0.04 2.34 2.51 1scvA10 GLU 96 H 0.06 0.02 -0.97 -0.55 8.60 7.17 1scvA10 GLU 96 HA 0.07 0.08 0.41 -0.75 4.29 4.09 1scvA10 GLU 96 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 1scvA10 GLU 96 HB3 0.05 -0.17 -0.34 -0.04 1.99 1.49 1scvA10 GLU 96 HG2 0.05 0.22 0.00 -0.04 2.34 2.57 1scvA10 GLU 96 HG3 0.08 0.10 -0.28 -0.04 2.34 2.20 1scvA10 LEU 97 H 0.14 0.49 -0.51 -0.55 8.37 7.95 1scvA10 LEU 97 HA 0.29 0.05 0.30 -0.75 4.35 4.23 1scvA10 LEU 97 HB2 0.26 0.08 0.06 -0.04 1.64 2.00 1scvA10 LEU 97 HB3 0.33 -0.07 -0.01 -0.04 1.64 1.85 1scvA10 LEU 97 HG 0.04 0.04 0.24 -0.04 1.64 1.92 1scvA10 LEU 97 HD13 -0.19 -0.02 0.06 -0.04 0.93 0.73 1scvA10 LEU 97 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1scvA10 SER 98 H 0.22 0.27 -0.67 -0.55 8.46 7.74 1scvA10 SER 98 HA -0.13 0.02 0.40 -0.75 4.49 4.03 1scvA10 SER 98 HB2 -0.28 0.11 0.09 -0.04 3.95 3.84 1scvA10 SER 98 HB3 -0.13 0.03 0.02 -0.04 3.93 3.81 1scvA10 ASP 99 H 0.07 0.34 -0.09 -0.55 8.40 8.17 1scvA10 ASP 99 HA 0.04 0.04 0.41 -0.75 4.63 4.37 1scvA10 ASP 99 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1scvA10 ASP 99 HB3 0.07 0.12 0.06 -0.04 2.70 2.90 1scvA10 LEU 100 H 0.19 0.27 -0.42 -0.55 8.37 7.86 1scvA10 LEU 100 HA 0.13 0.09 0.42 -0.75 4.35 4.23 1scvA10 LEU 100 HB2 0.31 0.04 0.07 -0.04 1.64 2.03 1scvA10 LEU 100 HB3 0.35 -0.00 -0.08 -0.04 1.64 1.87 1scvA10 LEU 100 HG 0.13 -0.01 -0.05 -0.04 1.64 1.67 1scvA10 LEU 100 HD13 0.16 0.01 -0.08 -0.04 0.93 0.97 1scvA10 LEU 100 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.03 1scvA10 PHE 101 H 0.29 0.36 -0.36 -0.55 8.34 8.08 1scvA10 PHE 101 HA -0.16 0.04 0.34 -0.75 4.62 4.08 1scvA10 PHE 101 HB2 0.08 0.07 0.11 -0.04 3.15 3.37 1scvA10 PHE 101 HB3 -0.03 0.13 0.16 -0.04 3.06 3.28 1scvA10 PHE 101 HD2 -0.19 0.06 -0.25 -0.04 7.28 6.86 1scvA10 PHE 101 HE2 -0.10 -0.18 -0.40 -0.04 7.38 6.67 1scvA10 PHE 101 HZ -0.13 0.24 -0.09 -0.04 7.32 7.30 1scvA10 ARG 102 H 0.20 0.38 -0.12 -0.55 8.46 8.38 1scvA10 ARG 102 HA 0.10 -0.10 0.35 -0.75 4.34 3.94 1scvA10 ARG 102 HB2 0.07 0.12 0.10 -0.04 1.90 2.15 1scvA10 ARG 102 HB3 0.03 0.08 -0.07 -0.04 1.80 1.80 1scvA10 ARG 102 HG2 0.05 -0.01 0.00 -0.04 1.67 1.68 1scvA10 ARG 102 HG3 0.13 -0.09 0.00 -0.04 1.67 1.66 1scvA10 ARG 102 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 1scvA10 ARG 102 HD3 0.02 0.04 0.00 -0.04 3.22 3.25 1scvA10 MET 103 H 0.05 0.22 -0.55 -0.55 8.47 7.64 1scvA10 MET 103 HA -0.06 0.05 0.34 -0.75 4.52 4.09 1scvA10 MET 103 HB2 -0.01 0.22 0.10 -0.04 2.15 2.42 1scvA10 MET 103 HB3 -0.16 -0.04 0.03 -0.04 2.03 1.81 1scvA10 MET 103 HG2 -0.00 0.01 0.04 -0.04 2.63 2.63 1scvA10 MET 103 HG3 0.01 -0.05 0.01 -0.04 2.56 2.49 1scvA10 MET 103 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 1scvA10 PHE 104 H 0.02 0.38 -0.57 -0.55 8.34 7.62 1scvA10 PHE 104 HA -0.12 0.12 0.67 -0.75 4.62 4.53 1scvA10 PHE 104 HB2 -0.40 0.17 0.11 -0.04 3.15 2.99 1scvA10 PHE 104 HB3 -0.30 -0.17 -0.04 -0.04 3.06 2.51 1scvA10 PHE 104 HD2 -0.13 0.10 -0.02 -0.04 7.28 7.18 1scvA10 PHE 104 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.26 1scvA10 PHE 104 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.24 1scvA10 ASP 105 H -0.08 0.28 -0.16 -0.55 8.40 7.90 1scvA10 ASP 105 HA -0.06 -0.04 0.63 -0.75 4.63 4.41 1scvA10 ASP 105 HB2 -0.06 0.13 0.09 -0.04 2.71 2.82 1scvA10 ASP 105 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1scvA10 LYS 106 H -0.01 -0.05 0.23 -0.55 8.42 8.04 1scvA10 LYS 106 HA -0.02 0.34 0.78 -0.75 4.32 4.66 1scvA10 LYS 106 HB2 0.00 -0.15 0.16 -0.04 1.87 1.84 1scvA10 LYS 106 HB3 -0.00 0.07 0.04 -0.04 1.79 1.85 1scvA10 LYS 106 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 1scvA10 LYS 106 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.46 1scvA10 LYS 106 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.54 1scvA10 LYS 106 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1scvA10 LYS 106 HE2 -0.04 0.02 -0.25 -0.04 2.99 2.68 1scvA10 LYS 106 HE3 -0.04 -0.01 -0.23 -0.04 2.99 2.67 1scvA10 ASN 107 H 0.02 -0.16 0.17 -0.55 8.53 8.01 1scvA10 ASN 107 HA 0.01 0.31 0.85 -0.75 4.76 5.18 1scvA10 ASN 107 HB2 0.03 0.09 0.02 -0.04 2.88 2.97 1scvA10 ASN 107 HB3 0.02 0.04 0.02 -0.04 2.79 2.82 1scvA10 ASN 107 HD21 0.04 0.10 -0.07 -0.04 7.03 7.06 1scvA10 ASN 107 HD22 0.07 -0.02 0.01 -0.04 7.74 7.75 1scvA10 ALA 108 H 0.03 -0.17 -0.04 -0.55 8.40 7.67 1scvA10 ALA 108 HA 0.07 -0.06 0.29 -0.75 4.34 3.88 1scvA10 ALA 108 HB3 0.03 0.11 0.02 -0.04 1.41 1.52 1scvA10 ASP 109 H 0.09 -0.09 0.12 -0.55 8.40 7.97 1scvA10 ASP 109 HA 0.06 0.33 0.87 -0.75 4.63 5.15 1scvA10 ASP 109 HB2 0.13 0.06 0.06 -0.04 2.71 2.93 1scvA10 ASP 109 HB3 0.08 0.06 -0.06 -0.04 2.70 2.74 1scvA10 GLY 110 H 0.15 -0.09 0.13 -0.55 8.43 8.08 1scvA10 GLY 110 HA2 -0.11 0.02 0.29 -0.51 4.01 3.69 1scvA10 GLY 110 HA3 -0.33 0.29 0.92 -0.51 4.01 4.37 1scvA10 TYR 111 H 0.23 0.04 0.13 -0.55 8.29 8.13 1scvA10 TYR 111 HA 0.32 0.45 0.96 -0.75 4.56 5.53 1scvA10 TYR 111 HB2 0.07 -0.01 -0.04 -0.04 3.06 3.03 1scvA10 TYR 111 HB3 0.08 -0.01 0.03 -0.04 2.98 3.04 1scvA10 TYR 111 HD2 0.07 -0.05 -0.21 -0.04 7.15 6.92 1scvA10 TYR 111 HE2 0.03 0.02 -0.06 -0.04 6.85 6.79 1scvA10 ILE 112 H 0.13 0.38 0.37 -0.55 8.25 8.58 1scvA10 ILE 112 HA 0.02 0.12 1.01 -0.75 4.18 4.58 1scvA10 ILE 112 HB -0.15 0.03 -0.01 -0.04 1.89 1.72 1scvA10 ILE 112 HG12 -0.15 -0.00 -0.18 -0.04 1.49 1.12 1scvA10 ILE 112 HG13 -0.17 -0.18 -0.67 -0.04 1.21 0.14 1scvA10 ILE 112 HG23 -0.04 0.06 0.07 -0.04 0.93 0.99 1scvA10 ILE 112 HD13 -0.73 0.06 -0.21 -0.04 0.88 -0.05 1scvA10 ASP 113 H 0.00 0.06 0.27 -0.55 8.40 8.18 1scvA10 ASP 113 HA -0.01 0.32 0.86 -0.75 4.63 5.05 1scvA10 ASP 113 HB2 -0.00 -0.04 0.28 -0.04 2.71 2.91 1scvA10 ASP 113 HB3 0.01 0.22 0.03 -0.04 2.70 2.92 1scvA10 LEU 114 H -0.01 0.31 0.17 -0.55 8.37 8.30 1scvA10 LEU 114 HA -0.01 0.12 0.37 -0.75 4.35 4.08 1scvA10 LEU 114 HB2 -0.01 0.07 0.08 -0.04 1.64 1.73 1scvA10 LEU 114 HB3 -0.01 0.01 0.09 -0.04 1.64 1.68 1scvA10 LEU 114 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1scvA10 LEU 114 HD13 -0.00 0.04 -0.16 -0.04 0.93 0.76 1scvA10 LEU 114 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 1scvA10 GLU 115 H -0.00 0.03 -0.25 -0.55 8.60 7.83 1scvA10 GLU 115 HA 0.00 0.17 0.44 -0.75 4.29 4.15 1scvA10 GLU 115 HB2 0.00 -0.01 0.12 -0.04 2.09 2.15 1scvA10 GLU 115 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 1scvA10 GLU 115 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 1scvA10 GLU 115 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1scvA10 GLU 116 H 0.00 0.01 -0.02 -0.55 8.60 8.05 1scvA10 GLU 116 HA 0.00 0.14 0.49 -0.75 4.29 4.16 1scvA10 GLU 116 HB2 0.00 -0.18 0.29 -0.04 2.09 2.16 1scvA10 GLU 116 HB3 -0.00 0.12 0.12 -0.04 1.99 2.18 1scvA10 GLU 116 HG2 0.01 -0.06 0.15 -0.04 2.34 2.40 1scvA10 GLU 116 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 1scvA10 LEU 117 H 0.00 0.46 -0.00 -0.55 8.37 8.29 1scvA10 LEU 117 HA 0.06 0.13 0.38 -0.75 4.35 4.16 1scvA10 LEU 117 HB2 0.01 0.02 0.06 -0.04 1.64 1.68 1scvA10 LEU 117 HB3 0.01 0.02 -0.01 -0.04 1.64 1.63 1scvA10 LEU 117 HG 0.08 -0.03 -0.01 -0.04 1.64 1.64 1scvA10 LEU 117 HD13 0.21 0.01 0.01 -0.04 0.93 1.12 1scvA10 LEU 117 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1scvA10 LYS 118 H 0.01 0.22 -0.90 -0.55 8.42 7.19 1scvA10 LYS 118 HA 0.01 0.01 0.52 -0.75 4.32 4.10 1scvA10 LYS 118 HB2 0.01 0.16 0.17 -0.04 1.87 2.16 1scvA10 LYS 118 HB3 0.00 0.21 0.14 -0.04 1.79 2.11 1scvA10 LYS 118 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 1scvA10 LYS 118 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 1scvA10 LYS 118 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 1scvA10 LYS 118 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1scvA10 LYS 118 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1scvA10 LYS 118 HE3 0.00 0.03 -0.02 -0.04 2.99 2.95 1scvA10 ILE 119 H 0.00 0.51 -0.09 -0.55 8.25 8.12 1scvA10 ILE 119 HA -0.01 0.08 0.55 -0.75 4.18 4.05 1scvA10 ILE 119 HB -0.01 0.08 0.14 -0.04 1.89 2.05 1scvA10 ILE 119 HG12 -0.00 -0.02 0.04 -0.04 1.49 1.47 1scvA10 ILE 119 HG13 -0.00 0.17 0.24 -0.04 1.21 1.58 1scvA10 ILE 119 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.89 1scvA10 ILE 119 HD13 -0.00 -0.05 0.03 -0.04 0.88 0.82 1scvA10 MET 120 H -0.01 0.26 -0.14 -0.55 8.47 8.04 1scvA10 MET 120 HA -0.05 0.15 0.59 -0.75 4.52 4.46 1scvA10 MET 120 HB2 -0.13 0.03 0.03 -0.04 2.15 2.04 1scvA10 MET 120 HB3 -0.07 0.06 0.01 -0.04 2.03 1.99 1scvA10 MET 120 HG2 0.02 0.03 0.06 -0.04 2.63 2.69 1scvA10 MET 120 HG3 0.01 0.05 0.16 -0.04 2.56 2.75 1scvA10 MET 120 HE3 0.12 0.03 -0.03 -0.04 2.10 2.17 1scvA10 LEU 121 H 0.00 0.33 -0.12 -0.55 8.37 8.04 1scvA10 LEU 121 HA -0.01 0.09 0.50 -0.75 4.35 4.18 1scvA10 LEU 121 HB2 0.02 -0.07 0.00 -0.04 1.64 1.55 1scvA10 LEU 121 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 1scvA10 LEU 121 HG 0.01 0.02 0.29 -0.04 1.64 1.92 1scvA10 LEU 121 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1scvA10 LEU 121 HD23 0.03 -0.07 -0.18 -0.04 0.89 0.63 1scvA10 GLN 122 H -0.00 0.29 -0.30 -0.55 8.47 7.91 1scvA10 GLN 122 HA -0.00 0.00 0.37 -0.75 4.36 3.98 1scvA10 GLN 122 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 1scvA10 GLN 122 HB3 -0.00 0.07 0.18 -0.04 2.02 2.22 1scvA10 GLN 122 HG2 -0.01 -0.03 0.16 -0.04 2.40 2.48 1scvA10 GLN 122 HG3 -0.01 0.05 -0.06 -0.04 2.39 2.33 1scvA10 GLN 122 HE21 -0.00 0.18 -0.04 -0.04 6.97 7.06 1scvA10 GLN 122 HE22 -0.00 -0.10 -0.05 -0.04 7.69 7.50 1scvA10 ALA 123 H -0.02 0.17 -0.41 -0.55 8.40 7.59 1scvA10 ALA 123 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1scvA10 ALA 123 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1scvA10 THR 124 H -0.02 0.13 -0.75 -0.55 8.28 7.10 1scvA10 THR 124 HA -0.01 -0.01 0.32 -0.75 4.39 3.93 1scvA10 THR 124 HB -0.01 -0.21 0.17 -0.04 4.32 4.24 1scvA10 THR 124 HG23 -0.02 -0.01 0.09 -0.04 1.22 1.24 1scvA10 GLY 125 H -0.00 0.03 0.14 -0.55 8.43 8.05 1scvA10 GLY 125 HA2 -0.00 0.32 0.92 -0.51 4.01 4.74 1scvA10 GLY 125 HA3 -0.00 -0.05 0.38 -0.51 4.01 3.83 1scvA10 GLU 126 H 0.00 0.06 -0.16 -0.55 8.60 7.96 1scvA10 GLU 126 HA 0.00 0.20 0.78 -0.75 4.29 4.53 1scvA10 GLU 126 HB2 0.01 -0.09 0.13 -0.04 2.09 2.10 1scvA10 GLU 126 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1scvA10 GLU 126 HG2 0.00 0.03 -0.06 -0.04 2.34 2.27 1scvA10 GLU 126 HG3 0.01 -0.02 -0.32 -0.04 2.34 1.97 1scvA10 THR 127 H 0.01 0.14 0.08 -0.55 8.28 7.96 1scvA10 THR 127 HA 0.00 0.24 0.94 -0.75 4.39 4.83 1scvA10 THR 127 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 1scvA10 THR 127 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 1scvA10 ILE 128 H 0.01 0.28 0.06 -0.55 8.25 8.05 1scvA10 ILE 128 HA 0.01 0.12 0.87 -0.75 4.18 4.43 1scvA10 ILE 128 HB 0.01 0.04 -0.03 -0.04 1.89 1.86 1scvA10 ILE 128 HG12 0.01 0.03 -0.26 -0.04 1.49 1.23 1scvA10 ILE 128 HG13 0.01 0.04 -0.17 -0.04 1.21 1.06 1scvA10 ILE 128 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 1scvA10 ILE 128 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 1scvA10 THR 129 H 0.01 0.12 0.19 -0.55 8.28 8.05 1scvA10 THR 129 HA 0.01 0.30 0.90 -0.75 4.39 4.84 1scvA10 THR 129 HB 0.01 -0.06 0.13 -0.04 4.32 4.35 1scvA10 THR 129 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 1scvA10 GLU 130 H 0.00 0.26 0.18 -0.55 8.60 8.50 1scvA10 GLU 130 HA 0.00 0.13 0.39 -0.75 4.29 4.06 1scvA10 GLU 130 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 1scvA10 GLU 130 HB3 0.00 0.05 -0.00 -0.04 1.99 2.00 1scvA10 GLU 130 HG2 0.00 0.02 0.04 -0.04 2.34 2.37 1scvA10 GLU 130 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1scvA10 ASP 131 H 0.00 0.07 -0.25 -0.55 8.40 7.68 1scvA10 ASP 131 HA 0.00 0.16 0.50 -0.75 4.63 4.54 1scvA10 ASP 131 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1scvA10 ASP 131 HB3 0.01 0.05 -0.06 -0.04 2.70 2.66 1scvA10 ASP 132 H 0.01 0.07 -0.27 -0.55 8.40 7.66 1scvA10 ASP 132 HA 0.01 0.12 0.46 -0.75 4.63 4.47 1scvA10 ASP 132 HB2 0.01 -0.06 0.25 -0.04 2.71 2.87 1scvA10 ASP 132 HB3 0.02 0.07 -0.00 -0.04 2.70 2.74 1scvA10 ILE 133 H 0.01 0.46 -0.13 -0.55 8.25 8.03 1scvA10 ILE 133 HA 0.01 0.07 0.40 -0.75 4.18 3.91 1scvA10 ILE 133 HB 0.00 0.09 0.01 -0.04 1.89 1.96 1scvA10 ILE 133 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 1scvA10 ILE 133 HG13 0.01 0.22 0.00 -0.04 1.21 1.40 1scvA10 ILE 133 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 1scvA10 ILE 133 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1scvA10 GLU 134 H 0.00 0.22 -0.57 -0.55 8.60 7.71 1scvA10 GLU 134 HA -0.01 0.03 0.46 -0.75 4.29 4.01 1scvA10 GLU 134 HB2 -0.00 0.16 0.16 -0.04 2.09 2.37 1scvA10 GLU 134 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1scvA10 GLU 134 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1scvA10 GLU 134 HG3 -0.00 0.22 0.10 -0.04 2.34 2.61 1scvA10 GLU 135 H 0.00 0.32 -0.29 -0.55 8.60 8.08 1scvA10 GLU 135 HA -0.01 0.09 0.58 -0.75 4.29 4.20 1scvA10 GLU 135 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 1scvA10 GLU 135 HB3 0.02 -0.00 -0.00 -0.04 1.99 1.96 1scvA10 GLU 135 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1scvA10 GLU 135 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1scvA10 LEU 136 H 0.00 0.32 -0.21 -0.55 8.37 7.93 1scvA10 LEU 136 HA 0.02 0.08 0.36 -0.75 4.35 4.06 1scvA10 LEU 136 HB2 0.02 0.07 0.15 -0.04 1.64 1.83 1scvA10 LEU 136 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 1scvA10 LEU 136 HG 0.07 0.01 0.01 -0.04 1.64 1.68 1scvA10 LEU 136 HD13 0.07 0.00 -0.05 -0.04 0.93 0.91 1scvA10 LEU 136 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 1scvA10 MET 137 H -0.04 0.35 -0.25 -0.55 8.47 7.97 1scvA10 MET 137 HA -0.15 0.07 0.38 -0.75 4.52 4.07 1scvA10 MET 137 HB2 -0.05 0.11 -0.02 -0.04 2.15 2.15 1scvA10 MET 137 HB3 -0.07 -0.05 -0.07 -0.04 2.03 1.80 1scvA10 MET 137 HG2 -0.04 0.18 -0.03 -0.04 2.63 2.71 1scvA10 MET 137 HG3 -0.04 -0.14 -0.17 -0.04 2.56 2.17 1scvA10 MET 137 HE3 -0.06 -0.09 -0.37 -0.04 2.10 1.54 1scvA10 LYS 138 H -0.06 0.16 -0.60 -0.55 8.42 7.37 1scvA10 LYS 138 HA -0.06 0.01 0.41 -0.75 4.32 3.93 1scvA10 LYS 138 HB2 -0.03 0.18 0.26 -0.04 1.87 2.24 1scvA10 LYS 138 HB3 -0.03 0.05 0.22 -0.04 1.79 2.00 1scvA10 LYS 138 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1scvA10 LYS 138 HG3 -0.03 0.03 -0.06 -0.04 1.46 1.35 1scvA10 LYS 138 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 1scvA10 LYS 138 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1scvA10 LYS 138 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1scvA10 LYS 138 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1scvA10 ASP 139 H -0.07 0.40 -0.02 -0.55 8.40 8.16 1scvA10 ASP 139 HA -0.04 0.07 0.32 -0.75 4.63 4.23 1scvA10 ASP 139 HB2 0.19 0.02 0.08 -0.04 2.71 2.96 1scvA10 ASP 139 HB3 0.05 -0.02 0.10 -0.04 2.70 2.79 1scvA10 GLY 140 H -0.39 0.05 -0.95 -0.55 8.43 6.59 1scvA10 GLY 140 HA2 -1.30 0.09 0.58 -0.51 4.01 2.86 1scvA10 GLY 140 HA3 -0.69 -0.04 0.21 -0.51 4.01 2.98 1scvA10 ASP 141 H -0.18 0.75 0.03 -0.55 8.40 8.45 1scvA10 ASP 141 HA -0.05 -0.06 0.62 -0.75 4.63 4.39 1scvA10 ASP 141 HB2 -0.07 0.26 0.24 -0.04 2.71 3.10 1scvA10 ASP 141 HB3 -0.05 0.08 0.30 -0.04 2.70 2.99 1scvA10 LYS 142 H -0.01 0.16 0.39 -0.55 8.42 8.41 1scvA10 LYS 142 HA -0.00 0.25 0.55 -0.75 4.32 4.37 1scvA10 LYS 142 HB2 0.03 -0.17 0.20 -0.04 1.87 1.89 1scvA10 LYS 142 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 1scvA10 LYS 142 HG2 0.03 0.20 0.04 -0.04 1.46 1.69 1scvA10 LYS 142 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 1scvA10 LYS 142 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1scvA10 LYS 142 HD3 0.04 0.16 -0.10 -0.04 1.68 1.73 1scvA10 LYS 142 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.88 1scvA10 LYS 142 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1scvA10 ASN 143 H 0.01 -0.06 0.02 -0.55 8.53 7.95 1scvA10 ASN 143 HA 0.01 0.30 0.81 -0.75 4.76 5.12 1scvA10 ASN 143 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 1scvA10 ASN 143 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 1scvA10 ASN 143 HD21 0.03 0.08 -0.03 -0.04 7.03 7.08 1scvA10 ASN 143 HD22 0.06 -0.04 -0.05 -0.04 7.74 7.67 1scvA10 ASN 144 H -0.01 0.01 -0.31 -0.55 8.53 7.68 1scvA10 ASN 144 HA -0.02 0.04 0.31 -0.75 4.76 4.34 1scvA10 ASN 144 HB2 -0.01 0.27 -0.06 -0.04 2.88 3.03 1scvA10 ASN 144 HB3 -0.01 -0.04 0.21 -0.04 2.79 2.91 1scvA10 ASN 144 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 1scvA10 ASN 144 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 1scvA10 ASP 145 H -0.00 -0.01 -0.14 -0.55 8.40 7.70 1scvA10 ASP 145 HA -0.01 0.30 0.68 -0.75 4.63 4.84 1scvA10 ASP 145 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1scvA10 ASP 145 HB3 -0.00 0.08 -0.08 -0.04 2.70 2.66 1scvA10 GLY 146 H -0.01 0.07 -0.36 -0.55 8.43 7.58 1scvA10 GLY 146 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 1scvA10 GLY 146 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 1scvA10 ARG 147 H 0.00 -0.00 -0.19 -0.55 8.46 7.71 1scvA10 ARG 147 HA 0.01 0.22 0.73 -0.75 4.34 4.54 1scvA10 ARG 147 HB2 0.06 -0.06 -0.16 -0.04 1.90 1.70 1scvA10 ARG 147 HB3 0.11 -0.10 0.18 -0.04 1.80 1.95 1scvA10 ARG 147 HG2 0.02 0.07 -0.01 -0.04 1.67 1.71 1scvA10 ARG 147 HG3 -0.00 0.13 -0.62 -0.04 1.67 1.13 1scvA10 ARG 147 HD2 0.05 -0.09 -0.14 -0.04 3.22 2.99 1scvA10 ARG 147 HD3 0.01 -0.07 -0.14 -0.04 3.22 2.98 1scvA10 ILE 148 H 0.11 0.27 0.33 -0.55 8.25 8.40 1scvA10 ILE 148 HA 0.10 0.07 0.74 -0.75 4.18 4.33 1scvA10 ILE 148 HB -0.07 -0.04 -0.03 -0.04 1.89 1.71 1scvA10 ILE 148 HG12 -0.07 0.13 -0.26 -0.04 1.49 1.25 1scvA10 ILE 148 HG13 -0.06 -0.13 -0.72 -0.04 1.21 0.26 1scvA10 ILE 148 HG23 0.09 0.00 -0.07 -0.04 0.93 0.90 1scvA10 ILE 148 HD13 -0.19 0.01 -0.13 -0.04 0.88 0.53 1scvA10 ASP 149 H 0.20 0.14 0.23 -0.55 8.40 8.42 1scvA10 ASP 149 HA 0.29 0.39 0.98 -0.75 4.63 5.55 1scvA10 ASP 149 HB2 -0.18 0.02 0.24 -0.04 2.71 2.75 1scvA10 ASP 149 HB3 0.19 0.12 -0.00 -0.04 2.70 2.98 1scvA10 TYR 150 H -0.52 0.33 0.21 -0.55 8.29 7.76 1scvA10 TYR 150 HA 0.06 0.11 0.37 -0.75 4.56 4.35 1scvA10 TYR 150 HB2 -0.69 0.05 0.14 -0.04 3.06 2.52 1scvA10 TYR 150 HB3 -0.29 0.02 0.08 -0.04 2.98 2.76 1scvA10 TYR 150 HD2 0.05 0.02 -0.08 -0.04 7.15 7.11 1scvA10 TYR 150 HE2 0.06 -0.03 -0.16 -0.04 6.85 6.68 1scvA10 ASP 151 H -0.01 0.02 -0.33 -0.55 8.40 7.53 1scvA10 ASP 151 HA -0.11 0.17 0.47 -0.75 4.63 4.42 1scvA10 ASP 151 HB2 0.03 -0.06 0.12 -0.04 2.71 2.75 1scvA10 ASP 151 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 1scvA10 GLU 152 H 0.07 0.03 0.01 -0.55 8.60 8.17 1scvA10 GLU 152 HA 0.03 0.17 0.53 -0.75 4.29 4.27 1scvA10 GLU 152 HB2 0.06 0.13 0.21 -0.04 2.09 2.45 1scvA10 GLU 152 HB3 0.05 0.02 0.15 -0.04 1.99 2.18 1scvA10 GLU 152 HG2 0.11 -0.04 0.17 -0.04 2.34 2.54 1scvA10 GLU 152 HG3 0.15 0.14 0.19 -0.04 2.34 2.78 1scvA10 PHE 153 H 0.21 0.38 -0.26 -0.55 8.34 8.12 1scvA10 PHE 153 HA 0.14 0.08 0.44 -0.75 4.62 4.52 1scvA10 PHE 153 HB2 0.25 0.02 -0.04 -0.04 3.15 3.34 1scvA10 PHE 153 HB3 0.09 -0.01 0.04 -0.04 3.06 3.14 1scvA10 PHE 153 HD2 0.27 -0.01 -0.07 -0.04 7.28 7.43 1scvA10 PHE 153 HE2 0.16 0.07 -0.05 -0.04 7.38 7.51 1scvA10 PHE 153 HZ 0.10 0.02 -0.08 -0.04 7.32 7.31 1scvA10 LEU 154 H -0.10 0.33 -0.41 -0.55 8.37 7.64 1scvA10 LEU 154 HA -0.34 0.03 0.36 -0.75 4.35 3.65 1scvA10 LEU 154 HB2 -0.25 0.23 0.17 -0.04 1.64 1.74 1scvA10 LEU 154 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.38 1scvA10 LEU 154 HG -0.38 -0.03 0.03 -0.04 1.64 1.23 1scvA10 LEU 154 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.71 1scvA10 LEU 154 HD23 -0.92 -0.03 0.00 -0.04 0.89 -0.10 1scvA10 GLU 155 H -0.04 0.19 -0.54 -0.55 8.60 7.66 1scvA10 GLU 155 HA -0.05 0.13 0.64 -0.75 4.29 4.26 1scvA10 GLU 155 HB2 0.03 0.12 0.16 -0.04 2.09 2.35 1scvA10 GLU 155 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1scvA10 GLU 155 HG2 -0.04 -0.01 -0.07 -0.04 2.34 2.18 1scvA10 GLU 155 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 1scvA10 PHE 156 H 0.12 0.34 -0.00 -0.55 8.34 8.24 1scvA10 PHE 156 HA -0.03 0.14 0.39 -0.75 4.62 4.36 1scvA10 PHE 156 HB2 0.04 0.09 0.19 -0.04 3.15 3.44 1scvA10 PHE 156 HB3 0.01 0.03 0.16 -0.04 3.06 3.21 1scvA10 PHE 156 HD2 0.10 0.03 0.01 -0.04 7.28 7.38 1scvA10 PHE 156 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.22 1scvA10 PHE 156 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1scvA10 MET 157 H -0.22 0.34 -0.43 -0.55 8.47 7.61 1scvA10 MET 157 HA -0.39 0.08 0.67 -0.75 4.52 4.13 1scvA10 MET 157 HB2 -0.55 0.11 0.06 -0.04 2.15 1.73 1scvA10 MET 157 HB3 -0.28 -0.01 0.08 -0.04 2.03 1.78 1scvA10 MET 157 HG2 -0.18 -0.03 0.07 -0.04 2.63 2.44 1scvA10 MET 157 HG3 -0.30 -0.01 0.05 -0.04 2.56 2.26 1scvA10 MET 157 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1scvA10 LYS 158 H -0.12 0.51 -0.83 -0.55 8.42 7.43 1scvA10 LYS 158 HA -0.09 0.06 0.65 -0.75 4.32 4.19 1scvA10 LYS 158 HB2 -0.07 0.06 0.23 -0.04 1.87 2.04 1scvA10 LYS 158 HB3 -0.04 0.11 0.18 -0.04 1.79 1.99 1scvA10 LYS 158 HG2 -0.04 -0.01 0.16 -0.04 1.46 1.53 1scvA10 LYS 158 HG3 -0.06 -0.05 0.12 -0.04 1.46 1.43 1scvA10 LYS 158 HD2 -0.06 0.07 0.04 -0.04 1.69 1.70 1scvA10 LYS 158 HD3 -0.04 -0.02 0.06 -0.04 1.68 1.64 1scvA10 LYS 158 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 1scvA10 LYS 158 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.95 1scvA10 GLY 159 H -0.13 0.07 -0.79 -0.55 8.43 7.04 1scvA10 GLY 159 HA2 -0.07 -0.10 0.28 -0.51 4.01 3.61 1scvA10 GLY 159 HA3 -0.05 0.20 0.78 -0.51 4.01 4.44 1scvA10 VAL 160 H -0.12 -0.09 0.12 -0.55 8.24 7.60 1scvA10 VAL 160 HA -0.02 0.26 0.91 -0.75 4.13 4.53 1scvA10 VAL 160 HB -0.02 -0.05 -0.01 -0.04 2.12 2.00 1scvA10 VAL 160 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 1scvA10 VAL 160 HG23 -0.38 -0.04 0.10 -0.04 0.95 0.59 1scvA10 GLU 161 H -0.08 -0.12 0.06 -0.55 8.60 7.91 1scvA10 GLU 161 HA -0.02 0.20 0.41 -0.75 4.29 4.13 1scvA10 GLU 161 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 1scvA10 GLU 161 HB3 -0.04 0.02 0.04 -0.04 1.99 1.96 1scvA10 GLU 161 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.29 1scvA10 GLU 161 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.30