============================================================================= 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 3.348 -7.747 -3.065 -99.200 -91.000 PHE 12 1.000 4.917 -11.390 5.760 -99.200 -91.000 TYR 17 0.840 9.765 -13.954 2.235 -99.200 -91.000 HIS 21 0.900 1.248 -13.887 7.837 -99.200 -91.000 TYR 22 0.840 -4.002 -15.204 3.599 -99.200 -91.000 HIS 25 0.900 -3.287 -15.361 9.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arfA4 ARG 102 H -0.07 0.11 0.10 -0.55 8.46 8.04 1arfA4 ARG 102 HA -0.22 -0.03 0.21 -0.75 4.34 3.54 1arfA4 ARG 102 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.78 1arfA4 ARG 102 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.77 1arfA4 ARG 102 HG2 -0.02 -0.01 0.04 -0.04 1.67 1.64 1arfA4 ARG 102 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 1arfA4 ARG 102 HD2 -0.07 0.01 0.06 -0.04 3.22 3.19 1arfA4 ARG 102 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.19 1arfA4 SER 103 H -0.13 0.06 0.07 -0.55 8.46 7.92 1arfA4 SER 103 HA 0.03 0.06 0.30 -0.75 4.49 4.13 1arfA4 SER 103 HB2 -0.05 0.01 -0.10 -0.04 3.95 3.76 1arfA4 SER 103 HB3 0.03 -0.01 0.07 -0.04 3.93 3.97 1arfA4 PHE 104 H 0.23 0.10 0.02 -0.55 8.34 8.13 1arfA4 PHE 104 HA 0.06 0.22 0.74 -0.75 4.62 4.89 1arfA4 PHE 104 HB2 0.14 -0.23 -0.05 -0.04 3.15 2.97 1arfA4 PHE 104 HB3 0.11 -0.00 -0.09 -0.04 3.06 3.03 1arfA4 PHE 104 HD2 0.07 -0.09 -0.06 -0.04 7.28 7.16 1arfA4 PHE 104 HE2 0.04 -0.06 0.05 -0.04 7.38 7.37 1arfA4 PHE 104 HZ 0.03 -0.08 0.08 -0.04 7.32 7.31 1arfA4 VAL 105 H 0.10 0.28 0.02 -0.55 8.24 8.09 1arfA4 VAL 105 HA 0.08 0.18 0.80 -0.75 4.13 4.44 1arfA4 VAL 105 HB 0.03 0.02 -0.10 -0.04 2.12 2.03 1arfA4 VAL 105 HG13 -0.02 -0.02 -0.41 -0.04 0.97 0.49 1arfA4 VAL 105 HG23 0.01 -0.04 -0.27 -0.04 0.95 0.60 1arfA4 CYS 106 H 0.04 0.67 0.02 -0.55 8.50 8.68 1arfA4 CYS 106 HA 0.13 0.08 0.42 -0.75 4.58 4.45 1arfA4 CYS 106 HB2 0.04 0.17 0.15 -0.04 2.97 3.28 1arfA4 CYS 106 HB3 0.03 -0.30 0.28 -0.04 2.97 2.94 1arfA4 GLU 107 H 0.13 0.19 0.18 -0.55 8.60 8.54 1arfA4 GLU 107 HA 0.04 0.16 0.34 -0.75 4.29 4.07 1arfA4 GLU 107 HB2 0.15 -0.01 0.04 -0.04 2.09 2.23 1arfA4 GLU 107 HB3 0.07 0.05 0.13 -0.04 1.99 2.19 1arfA4 GLU 107 HG2 0.14 -0.00 0.10 -0.04 2.34 2.53 1arfA4 GLU 107 HG3 0.09 0.00 0.03 -0.04 2.34 2.42 1arfA4 VAL 108 H -0.04 -0.21 -0.76 -0.55 8.24 6.67 1arfA4 VAL 108 HA -0.11 0.25 0.75 -0.75 4.13 4.27 1arfA4 VAL 108 HB -0.48 -0.16 0.09 -0.04 2.12 1.52 1arfA4 VAL 108 HG13 -0.89 0.03 -0.05 -0.04 0.97 0.02 1arfA4 VAL 108 HG23 -0.34 0.00 -0.07 -0.04 0.95 0.50 1arfA4 CYS 109 H 0.10 -0.12 0.04 -0.55 8.50 7.97 1arfA4 CYS 109 HA 0.03 0.25 0.73 -0.75 4.58 4.84 1arfA4 CYS 109 HB2 0.10 0.06 0.03 -0.04 2.97 3.12 1arfA4 CYS 109 HB3 0.27 0.06 0.06 -0.04 2.97 3.32 1arfA4 THR 110 H 0.03 -0.15 0.19 -0.55 8.28 7.81 1arfA4 THR 110 HA -0.00 0.21 0.21 -0.75 4.39 4.05 1arfA4 THR 110 HB -0.02 -0.11 0.18 -0.04 4.32 4.33 1arfA4 THR 110 HG23 -0.00 -0.10 -0.35 -0.04 1.22 0.73 1arfA4 ARG 111 H -0.06 -0.10 0.15 -0.55 8.46 7.90 1arfA4 ARG 111 HA -0.17 0.16 0.60 -0.75 4.34 4.17 1arfA4 ARG 111 HB2 -0.17 -0.07 0.15 -0.04 1.90 1.78 1arfA4 ARG 111 HB3 -0.59 0.02 0.01 -0.04 1.80 1.19 1arfA4 ARG 111 HG2 -0.25 0.03 0.10 -0.04 1.67 1.52 1arfA4 ARG 111 HG3 -0.13 0.01 0.01 -0.04 1.67 1.52 1arfA4 ARG 111 HD2 -0.13 -0.01 0.01 -0.04 3.22 3.04 1arfA4 ARG 111 HD3 -0.55 -0.00 -0.02 -0.04 3.22 2.61 1arfA4 ALA 112 H -0.23 0.18 0.24 -0.55 8.40 8.04 1arfA4 ALA 112 HA -0.04 0.21 0.95 -0.75 4.34 4.70 1arfA4 ALA 112 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.33 1arfA4 PHE 113 H 0.20 0.33 0.14 -0.55 8.34 8.47 1arfA4 PHE 113 HA -0.06 0.25 0.90 -0.75 4.62 4.95 1arfA4 PHE 113 HB2 0.06 -0.08 0.12 -0.04 3.15 3.21 1arfA4 PHE 113 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 1arfA4 PHE 113 HD2 -0.12 0.01 -0.08 -0.04 7.28 7.04 1arfA4 PHE 113 HE2 -0.36 -0.01 -0.04 -0.04 7.38 6.93 1arfA4 PHE 113 HZ -0.30 0.00 -0.03 -0.04 7.32 6.95 1arfA4 ALA 114 H 0.31 0.08 0.04 -0.55 8.40 8.27 1arfA4 ALA 114 HA 0.25 0.08 0.46 -0.75 4.34 4.37 1arfA4 ALA 114 HB3 0.12 0.02 -0.06 -0.04 1.41 1.46 1arfA4 ARG 115 H 0.22 0.16 0.18 -0.55 8.46 8.47 1arfA4 ARG 115 HA -0.44 0.35 1.06 -0.75 4.34 4.56 1arfA4 ARG 115 HB2 -0.07 -0.08 0.14 -0.04 1.90 1.85 1arfA4 ARG 115 HB3 -0.16 0.03 0.11 -0.04 1.80 1.73 1arfA4 ARG 115 HG2 -0.01 0.10 -0.01 -0.04 1.67 1.71 1arfA4 ARG 115 HG3 0.06 -0.04 -0.29 -0.04 1.67 1.36 1arfA4 ARG 115 HD2 0.32 -0.06 0.04 -0.04 3.22 3.48 1arfA4 ARG 115 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 1arfA4 GLN 116 H -0.82 0.33 0.17 -0.55 8.47 7.60 1arfA4 GLN 116 HA -0.25 0.05 0.34 -0.75 4.36 3.75 1arfA4 GLN 116 HB2 -0.26 0.13 0.13 -0.04 2.15 2.11 1arfA4 GLN 116 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 1arfA4 GLN 116 HG2 -0.04 -0.23 -0.01 -0.04 2.40 2.08 1arfA4 GLN 116 HG3 0.02 0.09 0.02 -0.04 2.39 2.48 1arfA4 GLN 116 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.92 1arfA4 GLN 116 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1arfA4 GLU 117 H -0.23 0.08 -0.41 -0.55 8.60 7.49 1arfA4 GLU 117 HA -0.17 0.09 0.31 -0.75 4.29 3.77 1arfA4 GLU 117 HB2 -0.23 0.07 0.07 -0.04 2.09 1.96 1arfA4 GLU 117 HB3 -0.33 -0.07 0.05 -0.04 1.99 1.60 1arfA4 GLU 117 HG2 -0.99 -0.03 -0.16 -0.04 2.34 1.12 1arfA4 GLU 117 HG3 -0.38 0.01 -0.30 -0.04 2.34 1.63 1arfA4 TYR 118 H -0.21 0.32 -0.12 -0.55 8.29 7.73 1arfA4 TYR 118 HA -0.25 0.10 0.49 -0.75 4.56 4.15 1arfA4 TYR 118 HB2 -0.31 0.02 0.17 -0.04 3.06 2.90 1arfA4 TYR 118 HB3 -0.79 0.04 0.01 -0.04 2.98 2.19 1arfA4 TYR 118 HD2 -0.08 -0.09 0.08 -0.04 7.15 7.01 1arfA4 TYR 118 HE2 -0.01 0.03 0.01 -0.04 6.85 6.83 1arfA4 LEU 119 H -0.16 0.20 -0.14 -0.55 8.37 7.73 1arfA4 LEU 119 HA -0.24 0.05 0.41 -0.75 4.35 3.82 1arfA4 LEU 119 HB2 0.16 -0.03 -0.06 -0.04 1.64 1.68 1arfA4 LEU 119 HB3 0.02 -0.04 0.15 -0.04 1.64 1.73 1arfA4 LEU 119 HG 0.23 0.05 -0.19 -0.04 1.64 1.69 1arfA4 LEU 119 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.00 1arfA4 LEU 119 HD23 0.29 0.02 -0.33 -0.04 0.89 0.83 1arfA4 LYS 120 H -0.01 1.06 0.13 -0.55 8.42 9.04 1arfA4 LYS 120 HA 0.18 0.02 0.34 -0.75 4.32 4.10 1arfA4 LYS 120 HB2 0.00 -0.00 0.04 -0.04 1.87 1.86 1arfA4 LYS 120 HB3 -0.02 -0.00 0.00 -0.04 1.79 1.73 1arfA4 LYS 120 HG2 -0.06 -0.08 -0.04 -0.04 1.46 1.24 1arfA4 LYS 120 HG3 -0.04 0.13 -0.16 -0.04 1.46 1.36 1arfA4 LYS 120 HD2 -0.01 -0.00 -0.18 -0.04 1.69 1.46 1arfA4 LYS 120 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 1arfA4 LYS 120 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1arfA4 LYS 120 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1arfA4 ARG 121 H -0.05 0.46 -0.32 -0.55 8.46 8.00 1arfA4 ARG 121 HA -0.00 0.06 0.44 -0.75 4.34 4.08 1arfA4 ARG 121 HB2 -0.08 0.19 0.20 -0.04 1.90 2.16 1arfA4 ARG 121 HB3 -0.05 0.02 0.16 -0.04 1.80 1.89 1arfA4 ARG 121 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.59 1arfA4 ARG 121 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1arfA4 ARG 121 HD2 -0.03 -0.00 0.05 -0.04 3.22 3.20 1arfA4 ARG 121 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 1arfA4 HIS 122 H -0.03 0.88 0.02 -0.55 8.41 8.74 1arfA4 HIS 122 HA -0.07 -0.04 0.41 -0.75 4.63 4.18 1arfA4 HIS 122 HB2 -0.25 -0.04 0.15 -0.04 3.26 3.08 1arfA4 HIS 122 HB3 -0.25 0.10 0.29 -0.04 3.20 3.30 1arfA4 HIS 122 HD2 -0.05 0.04 -0.14 -0.04 6.97 6.77 1arfA4 HIS 122 HE1 0.03 0.02 0.04 -0.04 7.75 7.79 1arfA4 TYR 123 H 0.19 0.40 -0.87 -0.55 8.29 7.46 1arfA4 TYR 123 HA 0.03 -0.05 0.46 -0.75 4.56 4.25 1arfA4 TYR 123 HB2 0.06 0.26 0.14 -0.04 3.06 3.49 1arfA4 TYR 123 HB3 0.04 0.00 -0.00 -0.04 2.98 2.98 1arfA4 TYR 123 HD2 0.13 0.03 -0.03 -0.04 7.15 7.24 1arfA4 TYR 123 HE2 0.08 -0.00 -0.03 -0.04 6.85 6.86 1arfA4 ARG 124 H -0.01 1.06 -0.25 -0.55 8.46 8.71 1arfA4 ARG 124 HA 0.03 0.06 0.47 -0.75 4.34 4.15 1arfA4 ARG 124 HB2 -0.01 0.10 0.23 -0.04 1.90 2.19 1arfA4 ARG 124 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 1arfA4 ARG 124 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.58 1arfA4 ARG 124 HG3 -0.01 -0.10 0.08 -0.04 1.67 1.61 1arfA4 ARG 124 HD2 -0.00 0.04 0.07 -0.04 3.22 3.28 1arfA4 ARG 124 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1arfA4 SER 125 H -0.19 0.32 -0.08 -0.55 8.46 7.97 1arfA4 SER 125 HA -0.07 0.03 0.44 -0.75 4.49 4.14 1arfA4 SER 125 HB2 -0.16 -0.00 0.03 -0.04 3.95 3.78 1arfA4 SER 125 HB3 -0.15 -0.02 0.11 -0.04 3.93 3.83 1arfA4 HIS 126 H -0.23 0.15 -0.34 -0.55 8.41 7.45 1arfA4 HIS 126 HA -0.03 0.04 0.34 -0.75 4.63 4.24 1arfA4 HIS 126 HB2 0.08 0.13 0.09 -0.04 3.26 3.52 1arfA4 HIS 126 HB3 0.07 0.01 0.09 -0.04 3.20 3.32 1arfA4 HIS 126 HD2 -0.64 -0.03 -0.02 -0.04 6.97 6.24 1arfA4 HIS 126 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 1arfA4 THR 127 H 0.06 0.11 -1.02 -0.55 8.28 6.87 1arfA4 THR 127 HA 0.07 0.17 0.85 -0.75 4.39 4.73 1arfA4 THR 127 HB 0.04 -0.04 0.04 -0.04 4.32 4.31 1arfA4 THR 127 HG23 0.11 -0.00 -0.08 -0.04 1.22 1.21 1arfA4 ASN 128 H 0.02 0.38 0.21 -0.55 8.53 8.59 1arfA4 ASN 128 HA 0.01 -0.03 0.31 -0.75 4.76 4.29 1arfA4 ASN 128 HB2 -0.01 -0.10 0.10 -0.04 2.88 2.84 1arfA4 ASN 128 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.71 1arfA4 ASN 128 HD21 0.00 -0.01 0.10 -0.04 7.03 7.09 1arfA4 ASN 128 HD22 -0.00 -0.06 0.07 -0.04 7.74 7.71 1arfA4 GLU 129 H 0.00 0.15 -0.24 -0.55 8.60 7.97 1arfA4 GLU 129 HA 0.01 -0.20 0.33 -0.75 4.29 3.67 1arfA4 GLU 129 HB2 0.02 -0.09 0.06 -0.04 2.09 2.04 1arfA4 GLU 129 HB3 0.04 0.17 -0.11 -0.04 1.99 2.05 1arfA4 GLU 129 HG2 0.03 -0.05 -0.06 -0.04 2.34 2.22 1arfA4 GLU 129 HG3 0.03 0.08 -0.21 -0.04 2.34 2.19 1arfA4 LYS 130 H 0.01 -0.06 0.06 -0.55 8.42 7.87 1arfA4 LYS 130 HA 0.01 0.16 0.47 -0.75 4.32 4.21 1arfA4 LYS 130 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 1arfA4 LYS 130 HB3 0.01 0.48 -0.18 -0.04 1.79 2.06 1arfA4 LYS 130 HG2 0.00 -0.06 0.05 -0.04 1.46 1.42 1arfA4 LYS 130 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1arfA4 LYS 130 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 1arfA4 LYS 130 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 1arfA4 LYS 130 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1arfA4 LYS 130 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86