============================================================================= 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 3 1.000 2.520 -7.390 -3.176 -99.200 -91.000 PHE 12 1.000 4.735 -11.348 5.713 -99.200 -91.000 TYR 17 0.840 9.776 -13.847 2.265 -99.200 -91.000 HIS 21 0.900 1.218 -13.974 7.624 -99.200 -91.000 TYR 22 0.840 -4.017 -15.146 3.610 -99.200 -91.000 HIS 25 0.900 -3.250 -15.390 9.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arfA9 ARG 102 H -0.42 -0.34 0.19 -0.55 8.46 7.34 1arfA9 ARG 102 HA 0.10 -0.00 0.27 -0.75 4.34 3.96 1arfA9 ARG 102 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.91 1arfA9 ARG 102 HB3 -0.11 -0.08 0.05 -0.04 1.80 1.62 1arfA9 ARG 102 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1arfA9 ARG 102 HG3 -0.00 -0.00 0.00 -0.04 1.67 1.63 1arfA9 ARG 102 HD2 -0.05 -0.05 -0.21 -0.04 3.22 2.87 1arfA9 ARG 102 HD3 -0.01 0.03 -0.18 -0.04 3.22 3.01 1arfA9 SER 103 H -0.22 -0.09 0.13 -0.55 8.46 7.74 1arfA9 SER 103 HA 0.04 0.36 0.80 -0.75 4.49 4.93 1arfA9 SER 103 HB2 -0.08 -0.04 -0.03 -0.04 3.95 3.75 1arfA9 SER 103 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.85 1arfA9 PHE 104 H -0.31 -0.20 0.04 -0.55 8.34 7.31 1arfA9 PHE 104 HA 0.06 0.03 0.32 -0.75 4.62 4.27 1arfA9 PHE 104 HB2 0.13 -0.10 -0.25 -0.04 3.15 2.88 1arfA9 PHE 104 HB3 0.11 0.06 -0.16 -0.04 3.06 3.03 1arfA9 PHE 104 HD2 0.07 0.19 -0.07 -0.04 7.28 7.42 1arfA9 PHE 104 HE2 0.04 0.09 0.05 -0.04 7.38 7.52 1arfA9 PHE 104 HZ 0.03 0.04 0.04 -0.04 7.32 7.39 1arfA9 VAL 105 H 0.14 0.09 0.07 -0.55 8.24 7.99 1arfA9 VAL 105 HA 0.07 0.36 1.03 -0.75 4.13 4.84 1arfA9 VAL 105 HB 0.04 -0.08 -0.06 -0.04 2.12 1.99 1arfA9 VAL 105 HG13 -0.01 -0.09 -0.46 -0.04 0.97 0.37 1arfA9 VAL 105 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1arfA9 CYS 106 H 0.07 1.06 0.24 -0.55 8.50 9.33 1arfA9 CYS 106 HA 0.17 0.05 0.43 -0.75 4.58 4.48 1arfA9 CYS 106 HB2 0.11 0.13 0.10 -0.04 2.97 3.26 1arfA9 CYS 106 HB3 0.06 -0.16 0.22 -0.04 2.97 3.05 1arfA9 GLU 107 H 0.17 0.18 0.17 -0.55 8.60 8.57 1arfA9 GLU 107 HA 0.06 0.17 0.45 -0.75 4.29 4.22 1arfA9 GLU 107 HB2 0.17 -0.01 0.11 -0.04 2.09 2.32 1arfA9 GLU 107 HB3 0.08 0.04 0.19 -0.04 1.99 2.27 1arfA9 GLU 107 HG2 0.15 0.01 0.10 -0.04 2.34 2.55 1arfA9 GLU 107 HG3 0.11 -0.01 0.05 -0.04 2.34 2.45 1arfA9 VAL 108 H -0.00 -0.18 -1.02 -0.55 8.24 6.49 1arfA9 VAL 108 HA -0.12 0.29 0.93 -0.75 4.13 4.48 1arfA9 VAL 108 HB -0.42 -0.15 0.09 -0.04 2.12 1.60 1arfA9 VAL 108 HG13 -0.99 0.03 -0.05 -0.04 0.97 -0.07 1arfA9 VAL 108 HG23 -0.37 -0.02 -0.18 -0.04 0.95 0.35 1arfA9 CYS 109 H 0.15 0.01 0.10 -0.55 8.50 8.21 1arfA9 CYS 109 HA 0.04 0.24 0.66 -0.75 4.58 4.76 1arfA9 CYS 109 HB2 0.12 0.06 0.11 -0.04 2.97 3.22 1arfA9 CYS 109 HB3 0.31 0.06 0.07 -0.04 2.97 3.37 1arfA9 THR 110 H 0.04 0.04 -0.07 -0.55 8.28 7.73 1arfA9 THR 110 HA 0.01 0.25 0.28 -0.75 4.39 4.17 1arfA9 THR 110 HB -0.00 -0.06 0.06 -0.04 4.32 4.28 1arfA9 THR 110 HG23 0.00 0.03 -0.55 -0.04 1.22 0.66 1arfA9 ARG 111 H -0.03 -0.14 -0.29 -0.55 8.46 7.45 1arfA9 ARG 111 HA -0.15 0.18 0.51 -0.75 4.34 4.12 1arfA9 ARG 111 HB2 -0.13 -0.04 0.03 -0.04 1.90 1.71 1arfA9 ARG 111 HB3 -0.52 -0.03 -0.07 -0.04 1.80 1.14 1arfA9 ARG 111 HG2 -0.49 0.13 0.08 -0.04 1.67 1.35 1arfA9 ARG 111 HG3 -0.20 0.03 0.08 -0.04 1.67 1.54 1arfA9 ARG 111 HD2 -0.07 -0.04 0.00 -0.04 3.22 3.08 1arfA9 ARG 111 HD3 -0.20 0.00 0.01 -0.04 3.22 2.99 1arfA9 ALA 112 H -0.30 0.18 0.23 -0.55 8.40 7.97 1arfA9 ALA 112 HA -0.05 0.32 1.12 -0.75 4.34 4.98 1arfA9 ALA 112 HB3 -0.07 0.05 0.05 -0.04 1.41 1.39 1arfA9 PHE 113 H 0.18 0.45 -0.06 -0.55 8.34 8.36 1arfA9 PHE 113 HA -0.07 0.22 0.88 -0.75 4.62 4.89 1arfA9 PHE 113 HB2 0.09 -0.06 0.05 -0.04 3.15 3.19 1arfA9 PHE 113 HB3 0.01 -0.09 0.07 -0.04 3.06 3.01 1arfA9 PHE 113 HD2 -0.11 0.03 -0.14 -0.04 7.28 7.03 1arfA9 PHE 113 HE2 -0.37 -0.02 -0.10 -0.04 7.38 6.85 1arfA9 PHE 113 HZ -0.46 0.01 -0.07 -0.04 7.32 6.75 1arfA9 ALA 114 H 0.37 0.06 -0.04 -0.55 8.40 8.24 1arfA9 ALA 114 HA 0.20 0.39 0.20 -0.75 4.34 4.38 1arfA9 ALA 114 HB3 0.14 0.01 -0.07 -0.04 1.41 1.45 1arfA9 ARG 115 H 0.35 0.14 0.15 -0.55 8.46 8.55 1arfA9 ARG 115 HA 0.09 0.34 1.03 -0.75 4.34 5.05 1arfA9 ARG 115 HB2 0.09 -0.07 0.07 -0.04 1.90 1.95 1arfA9 ARG 115 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.85 1arfA9 ARG 115 HG2 0.08 0.08 -0.00 -0.04 1.67 1.79 1arfA9 ARG 115 HG3 0.17 0.01 -0.33 -0.04 1.67 1.48 1arfA9 ARG 115 HD2 0.36 -0.03 -0.00 -0.04 3.22 3.51 1arfA9 ARG 115 HD3 0.08 0.01 0.01 -0.04 3.22 3.27 1arfA9 GLN 116 H -0.24 0.27 0.17 -0.55 8.47 8.12 1arfA9 GLN 116 HA -0.24 0.10 0.41 -0.75 4.36 3.87 1arfA9 GLN 116 HB2 -0.42 0.08 0.13 -0.04 2.15 1.90 1arfA9 GLN 116 HB3 -0.19 0.04 0.10 -0.04 2.02 1.93 1arfA9 GLN 116 HG2 -0.12 0.09 -0.03 -0.04 2.40 2.29 1arfA9 GLN 116 HG3 -0.11 -0.17 0.06 -0.04 2.39 2.12 1arfA9 GLN 116 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.82 1arfA9 GLN 116 HE22 -0.02 0.07 -0.03 -0.04 7.69 7.67 1arfA9 GLU 117 H -0.15 0.10 -0.15 -0.55 8.60 7.85 1arfA9 GLU 117 HA -0.16 0.10 0.32 -0.75 4.29 3.81 1arfA9 GLU 117 HB2 -0.20 0.08 0.08 -0.04 2.09 2.01 1arfA9 GLU 117 HB3 -0.29 -0.07 0.07 -0.04 1.99 1.66 1arfA9 GLU 117 HG2 -0.97 -0.02 -0.19 -0.04 2.34 1.12 1arfA9 GLU 117 HG3 -0.36 0.02 -0.33 -0.04 2.34 1.63 1arfA9 TYR 118 H -0.17 0.08 -0.31 -0.55 8.29 7.34 1arfA9 TYR 118 HA -0.23 0.12 0.43 -0.75 4.56 4.12 1arfA9 TYR 118 HB2 -0.23 0.02 0.11 -0.04 3.06 2.91 1arfA9 TYR 118 HB3 -0.66 0.08 -0.04 -0.04 2.98 2.31 1arfA9 TYR 118 HD2 -0.03 -0.09 0.03 -0.04 7.15 7.02 1arfA9 TYR 118 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 1arfA9 LEU 119 H -0.15 0.24 -0.15 -0.55 8.37 7.76 1arfA9 LEU 119 HA -0.36 0.06 0.36 -0.75 4.35 3.66 1arfA9 LEU 119 HB2 0.12 0.02 -0.06 -0.04 1.64 1.68 1arfA9 LEU 119 HB3 -0.05 -0.07 0.15 -0.04 1.64 1.63 1arfA9 LEU 119 HG 0.13 0.02 -0.17 -0.04 1.64 1.57 1arfA9 LEU 119 HD13 0.31 -0.02 -0.16 -0.04 0.93 1.03 1arfA9 LEU 119 HD23 0.20 0.01 -0.26 -0.04 0.89 0.80 1arfA9 LYS 120 H -0.05 1.08 0.11 -0.55 8.42 9.01 1arfA9 LYS 120 HA 0.14 0.02 0.34 -0.75 4.32 4.07 1arfA9 LYS 120 HB2 -0.06 0.10 0.04 -0.04 1.87 1.90 1arfA9 LYS 120 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.72 1arfA9 LYS 120 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.40 1arfA9 LYS 120 HG3 -0.06 -0.07 -0.01 -0.04 1.46 1.27 1arfA9 LYS 120 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.53 1arfA9 LYS 120 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.57 1arfA9 LYS 120 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1arfA9 LYS 120 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1arfA9 ARG 121 H -0.06 0.51 -0.04 -0.55 8.46 8.32 1arfA9 ARG 121 HA -0.02 0.02 0.34 -0.75 4.34 3.92 1arfA9 ARG 121 HB2 -0.08 0.07 0.18 -0.04 1.90 2.03 1arfA9 ARG 121 HB3 -0.06 0.02 0.11 -0.04 1.80 1.83 1arfA9 ARG 121 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1arfA9 ARG 121 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1arfA9 ARG 121 HD2 -0.03 -0.01 0.06 -0.04 3.22 3.19 1arfA9 ARG 121 HD3 -0.05 -0.02 0.03 -0.04 3.22 3.14 1arfA9 HIS 122 H -0.03 0.58 -0.38 -0.55 8.41 8.03 1arfA9 HIS 122 HA -0.09 -0.03 0.38 -0.75 4.63 4.14 1arfA9 HIS 122 HB2 -0.30 -0.06 0.12 -0.04 3.26 2.99 1arfA9 HIS 122 HB3 -0.30 0.16 0.30 -0.04 3.20 3.32 1arfA9 HIS 122 HD2 -0.08 0.05 -0.11 -0.04 6.97 6.78 1arfA9 HIS 122 HE1 0.06 0.02 -0.00 -0.04 7.75 7.78 1arfA9 TYR 123 H 0.18 0.63 -0.33 -0.55 8.29 8.22 1arfA9 TYR 123 HA -0.08 -0.08 0.43 -0.75 4.56 4.07 1arfA9 TYR 123 HB2 0.04 0.40 0.29 -0.04 3.06 3.75 1arfA9 TYR 123 HB3 0.03 -0.04 -0.04 -0.04 2.98 2.88 1arfA9 TYR 123 HD2 0.13 0.04 -0.02 -0.04 7.15 7.26 1arfA9 TYR 123 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.85 1arfA9 ARG 124 H -0.01 0.88 -0.40 -0.55 8.46 8.37 1arfA9 ARG 124 HA 0.02 0.01 0.37 -0.75 4.34 3.99 1arfA9 ARG 124 HB2 -0.01 -0.09 0.18 -0.04 1.90 1.94 1arfA9 ARG 124 HB3 -0.04 0.08 0.14 -0.04 1.80 1.93 1arfA9 ARG 124 HG2 -0.01 0.01 0.13 -0.04 1.67 1.75 1arfA9 ARG 124 HG3 -0.02 -0.07 0.04 -0.04 1.67 1.58 1arfA9 ARG 124 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.02 1arfA9 ARG 124 HD3 -0.04 0.04 -0.60 -0.04 3.22 2.58 1arfA9 SER 125 H -0.24 0.46 -0.24 -0.55 8.46 7.90 1arfA9 SER 125 HA -0.08 0.11 0.52 -0.75 4.49 4.29 1arfA9 SER 125 HB2 -0.15 -0.01 0.09 -0.04 3.95 3.84 1arfA9 SER 125 HB3 -0.17 -0.04 0.10 -0.04 3.93 3.78 1arfA9 HIS 126 H -0.18 0.25 -0.37 -0.55 8.41 7.56 1arfA9 HIS 126 HA -0.04 0.07 0.46 -0.75 4.63 4.37 1arfA9 HIS 126 HB2 0.08 0.18 0.16 -0.04 3.26 3.63 1arfA9 HIS 126 HB3 0.04 -0.05 0.14 -0.04 3.20 3.29 1arfA9 HIS 126 HD2 -0.85 -0.03 -0.01 -0.04 6.97 6.04 1arfA9 HIS 126 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.63 1arfA9 THR 127 H 0.04 0.24 -1.02 -0.55 8.28 6.99 1arfA9 THR 127 HA 0.06 0.10 0.83 -0.75 4.39 4.64 1arfA9 THR 127 HB 0.04 -0.06 0.07 -0.04 4.32 4.32 1arfA9 THR 127 HG23 0.11 0.08 -0.18 -0.04 1.22 1.19 1arfA9 ASN 128 H 0.04 0.17 -0.28 -0.55 8.53 7.91 1arfA9 ASN 128 HA 0.01 0.01 0.36 -0.75 4.76 4.38 1arfA9 ASN 128 HB2 0.00 0.07 -0.26 -0.04 2.88 2.65 1arfA9 ASN 128 HB3 0.01 -0.06 0.10 -0.04 2.79 2.80 1arfA9 ASN 128 HD21 0.00 -0.06 0.04 -0.04 7.03 6.97 1arfA9 ASN 128 HD22 0.00 -0.04 0.08 -0.04 7.74 7.74 1arfA9 GLU 129 H 0.01 0.39 0.15 -0.55 8.60 8.61 1arfA9 GLU 129 HA 0.02 0.13 0.71 -0.75 4.29 4.39 1arfA9 GLU 129 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 1arfA9 GLU 129 HB3 0.01 0.05 -0.16 -0.04 1.99 1.85 1arfA9 GLU 129 HG2 0.01 0.09 -0.27 -0.04 2.34 2.13 1arfA9 GLU 129 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.23 1arfA9 LYS 130 H 0.02 0.09 0.05 -0.55 8.42 8.02 1arfA9 LYS 130 HA 0.03 0.28 0.72 -0.75 4.32 4.59 1arfA9 LYS 130 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 1arfA9 LYS 130 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 1arfA9 LYS 130 HG2 0.07 0.18 -0.27 -0.04 1.46 1.40 1arfA9 LYS 130 HG3 0.04 -0.10 -0.43 -0.04 1.46 0.93 1arfA9 LYS 130 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 1arfA9 LYS 130 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1arfA9 LYS 130 HE2 0.03 0.00 -0.11 -0.04 2.99 2.87 1arfA9 LYS 130 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90