============================================================================= 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 2.495 -8.439 -3.274 -99.200 -91.000 PHE 12 1.000 4.790 -10.882 5.465 -99.200 -91.000 HIS 17 0.900 9.207 -13.142 2.366 -99.200 -91.000 HIS 21 0.900 1.267 -14.304 7.873 -99.200 -91.000 TYR 22 0.840 -4.061 -15.386 3.694 -99.200 -91.000 HIS 25 0.900 -3.361 -15.405 9.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA2 ARG 102 H -0.09 0.25 0.11 -0.55 8.46 8.18 1ardA2 ARG 102 HA -0.07 -0.06 0.13 -0.75 4.34 3.58 1ardA2 ARG 102 HB2 -0.04 -0.01 -0.00 -0.04 1.90 1.80 1ardA2 ARG 102 HB3 -0.04 0.03 -0.17 -0.04 1.80 1.58 1ardA2 ARG 102 HG2 -0.04 0.09 -0.01 -0.04 1.67 1.67 1ardA2 ARG 102 HG3 -0.04 -0.07 0.07 -0.04 1.67 1.59 1ardA2 ARG 102 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1ardA2 ARG 102 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 1ardA2 SER 103 H -0.07 0.11 0.04 -0.55 8.46 7.99 1ardA2 SER 103 HA -0.28 -0.02 0.41 -0.75 4.49 3.85 1ardA2 SER 103 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.97 1ardA2 SER 103 HB3 0.06 0.22 0.05 -0.04 3.93 4.21 1ardA2 PHE 104 H -0.90 0.04 0.17 -0.55 8.34 7.10 1ardA2 PHE 104 HA 0.06 0.02 0.35 -0.75 4.62 4.30 1ardA2 PHE 104 HB2 0.14 -0.02 -0.01 -0.04 3.15 3.21 1ardA2 PHE 104 HB3 0.12 -0.02 0.03 -0.04 3.06 3.15 1ardA2 PHE 104 HD2 0.06 0.05 -0.07 -0.04 7.28 7.28 1ardA2 PHE 104 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 1ardA2 PHE 104 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 1ardA2 VAL 105 H 0.16 0.14 0.09 -0.55 8.24 8.09 1ardA2 VAL 105 HA 0.08 0.37 0.84 -0.75 4.13 4.66 1ardA2 VAL 105 HB 0.04 -0.07 -0.05 -0.04 2.12 1.99 1ardA2 VAL 105 HG13 -0.03 -0.03 -0.55 -0.04 0.97 0.32 1ardA2 VAL 105 HG23 0.00 0.01 -0.32 -0.04 0.95 0.60 1ardA2 CYS 106 H 0.11 0.94 0.21 -0.55 8.50 9.21 1ardA2 CYS 106 HA 0.15 0.07 0.44 -0.75 4.58 4.48 1ardA2 CYS 106 HB2 0.22 0.16 0.18 -0.04 2.97 3.49 1ardA2 CYS 106 HB3 0.11 -0.28 0.31 -0.04 2.97 3.07 1ardA2 GLU 107 H 0.11 0.33 0.45 -0.55 8.60 8.94 1ardA2 GLU 107 HA 0.03 0.08 0.23 -0.75 4.29 3.87 1ardA2 GLU 107 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 1ardA2 GLU 107 HB3 0.05 0.03 0.14 -0.04 1.99 2.17 1ardA2 GLU 107 HG2 0.11 0.03 0.04 -0.04 2.34 2.47 1ardA2 GLU 107 HG3 0.13 0.05 0.18 -0.04 2.34 2.66 1ardA2 VAL 108 H -0.04 -0.15 -0.81 -0.55 8.24 6.69 1ardA2 VAL 108 HA -0.12 0.13 0.44 -0.75 4.13 3.82 1ardA2 VAL 108 HB -0.41 -0.17 0.13 -0.04 2.12 1.63 1ardA2 VAL 108 HG13 -0.99 0.03 -0.05 -0.04 0.97 -0.09 1ardA2 VAL 108 HG23 -0.20 0.01 0.00 -0.04 0.95 0.72 1ardA2 CYS 109 H 0.05 -0.03 0.10 -0.55 8.50 8.07 1ardA2 CYS 109 HA 0.01 0.20 0.65 -0.75 4.58 4.69 1ardA2 CYS 109 HB2 0.10 0.04 0.07 -0.04 2.97 3.14 1ardA2 CYS 109 HB3 0.25 0.00 0.06 -0.04 2.97 3.24 1ardA2 THR 110 H 0.02 1.14 0.03 -0.55 8.28 8.92 1ardA2 THR 110 HA -0.00 -0.06 -0.17 -0.75 4.39 3.40 1ardA2 THR 110 HB -0.02 -0.08 0.00 -0.04 4.32 4.18 1ardA2 THR 110 HG23 -0.01 0.07 -0.55 -0.04 1.22 0.68 1ardA2 ARG 111 H -0.03 -0.01 0.03 -0.55 8.46 7.90 1ardA2 ARG 111 HA -0.22 0.25 0.80 -0.75 4.34 4.43 1ardA2 ARG 111 HB2 -0.22 -0.12 0.08 -0.04 1.90 1.60 1ardA2 ARG 111 HB3 -0.76 0.06 -0.10 -0.04 1.80 0.97 1ardA2 ARG 111 HG2 -0.17 0.09 -0.05 -0.04 1.67 1.49 1ardA2 ARG 111 HG3 -0.07 0.01 -0.16 -0.04 1.67 1.41 1ardA2 ARG 111 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1ardA2 ARG 111 HD3 -0.11 -0.04 -0.04 -0.04 3.22 2.99 1ardA2 ALA 112 H -0.36 0.20 0.19 -0.55 8.40 7.88 1ardA2 ALA 112 HA -0.11 0.38 1.06 -0.75 4.34 4.91 1ardA2 ALA 112 HB3 -0.10 0.04 0.03 -0.04 1.41 1.34 1ardA2 PHE 113 H 0.17 0.51 0.17 -0.55 8.34 8.63 1ardA2 PHE 113 HA 0.08 0.18 0.80 -0.75 4.62 4.92 1ardA2 PHE 113 HB2 0.09 0.12 -0.01 -0.04 3.15 3.31 1ardA2 PHE 113 HB3 0.15 -0.21 0.13 -0.04 3.06 3.08 1ardA2 PHE 113 HD2 0.08 -0.01 -0.11 -0.04 7.28 7.20 1ardA2 PHE 113 HE2 -0.18 -0.02 -0.10 -0.04 7.38 7.04 1ardA2 PHE 113 HZ -0.49 0.02 -0.10 -0.04 7.32 6.70 1ardA2 ALA 114 H 0.24 0.13 0.17 -0.55 8.40 8.40 1ardA2 ALA 114 HA 0.11 0.18 0.67 -0.75 4.34 4.55 1ardA2 ALA 114 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1ardA2 ARG 115 H -0.08 0.04 0.02 -0.55 8.46 7.88 1ardA2 ARG 115 HA -0.08 0.33 1.01 -0.75 4.34 4.84 1ardA2 ARG 115 HB2 -0.97 -0.14 -0.01 -0.04 1.90 0.73 1ardA2 ARG 115 HB3 -0.30 -0.01 0.11 -0.04 1.80 1.56 1ardA2 ARG 115 HG2 -0.17 0.16 -0.27 -0.04 1.67 1.36 1ardA2 ARG 115 HG3 -0.49 -0.07 -0.08 -0.04 1.67 0.99 1ardA2 ARG 115 HD2 -0.07 0.08 -0.03 -0.04 3.22 3.16 1ardA2 ARG 115 HD3 -0.23 0.01 -0.02 -0.04 3.22 2.94 1ardA2 GLN 116 H -0.28 0.22 0.16 -0.55 8.47 8.03 1ardA2 GLN 116 HA -0.66 0.17 0.54 -0.75 4.36 3.65 1ardA2 GLN 116 HB2 -0.36 0.03 0.05 -0.04 2.15 1.84 1ardA2 GLN 116 HB3 -0.85 0.06 0.09 -0.04 2.02 1.27 1ardA2 GLN 116 HG2 -0.76 0.09 0.05 -0.04 2.40 1.74 1ardA2 GLN 116 HG3 -0.78 -0.02 0.05 -0.04 2.39 1.60 1ardA2 GLN 116 HE21 -0.13 -0.03 0.05 -0.04 6.97 6.81 1ardA2 GLN 116 HE22 -0.07 0.08 0.04 -0.04 7.69 7.70 1ardA2 GLU 117 H -0.19 0.13 0.03 -0.55 8.60 8.02 1ardA2 GLU 117 HA -0.08 0.09 0.33 -0.75 4.29 3.87 1ardA2 GLU 117 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.05 1ardA2 GLU 117 HB3 -0.02 0.09 0.04 -0.04 1.99 2.05 1ardA2 GLU 117 HG2 -0.09 -0.03 0.09 -0.04 2.34 2.26 1ardA2 GLU 117 HG3 -0.04 0.11 0.04 -0.04 2.34 2.40 1ardA2 HIS 118 H -0.13 0.02 -0.60 -0.55 8.41 7.16 1ardA2 HIS 118 HA -0.27 0.09 0.27 -0.75 4.63 3.96 1ardA2 HIS 118 HB2 -0.36 0.15 0.01 -0.04 3.26 3.03 1ardA2 HIS 118 HB3 -0.95 0.08 -0.05 -0.04 3.20 2.24 1ardA2 HIS 118 HD2 -0.10 -0.06 -0.13 -0.04 6.97 6.64 1ardA2 HIS 118 HE1 0.04 0.06 0.01 -0.04 7.75 7.81 1ardA2 LEU 119 H -0.19 0.26 -0.26 -0.55 8.37 7.64 1ardA2 LEU 119 HA -0.11 0.05 0.38 -0.75 4.35 3.92 1ardA2 LEU 119 HB2 0.27 0.02 0.01 -0.04 1.64 1.90 1ardA2 LEU 119 HB3 0.00 0.13 0.20 -0.04 1.64 1.93 1ardA2 LEU 119 HG 0.21 0.01 -0.13 -0.04 1.64 1.69 1ardA2 LEU 119 HD13 0.40 -0.02 -0.18 -0.04 0.93 1.09 1ardA2 LEU 119 HD23 0.27 -0.01 -0.12 -0.04 0.89 0.99 1ardA2 LYS 120 H -0.01 0.43 0.01 -0.55 8.42 8.29 1ardA2 LYS 120 HA 0.14 0.02 0.34 -0.75 4.32 4.07 1ardA2 LYS 120 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 1ardA2 LYS 120 HB3 -0.03 -0.00 0.10 -0.04 1.79 1.82 1ardA2 LYS 120 HG2 -0.04 0.00 0.00 -0.04 1.46 1.38 1ardA2 LYS 120 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.35 1ardA2 LYS 120 HD2 0.00 0.03 -0.47 -0.04 1.69 1.21 1ardA2 LYS 120 HD3 0.02 -0.06 0.05 -0.04 1.68 1.66 1ardA2 LYS 120 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 1ardA2 LYS 120 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 1ardA2 ARG 121 H -0.02 0.80 -0.04 -0.55 8.46 8.64 1ardA2 ARG 121 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 1ardA2 ARG 121 HB2 -0.03 -0.03 0.06 -0.04 1.90 1.87 1ardA2 ARG 121 HB3 -0.06 0.05 -0.01 -0.04 1.80 1.74 1ardA2 ARG 121 HG2 -0.03 -0.02 0.07 -0.04 1.67 1.65 1ardA2 ARG 121 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.54 1ardA2 ARG 121 HD2 -0.07 -0.04 -0.09 -0.04 3.22 2.98 1ardA2 ARG 121 HD3 -0.06 0.06 -0.31 -0.04 3.22 2.88 1ardA2 HIS 122 H -0.00 0.40 -0.49 -0.55 8.41 7.78 1ardA2 HIS 122 HA -0.13 -0.01 0.46 -0.75 4.63 4.20 1ardA2 HIS 122 HB2 -0.26 -0.06 0.12 -0.04 3.26 3.02 1ardA2 HIS 122 HB3 -0.20 0.08 0.38 -0.04 3.20 3.42 1ardA2 HIS 122 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1ardA2 HIS 122 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1ardA2 TYR 123 H 0.15 0.75 0.03 -0.55 8.29 8.66 1ardA2 TYR 123 HA -0.24 -0.10 0.39 -0.75 4.56 3.86 1ardA2 TYR 123 HB2 0.01 0.19 0.22 -0.04 3.06 3.44 1ardA2 TYR 123 HB3 -0.01 0.01 -0.11 -0.04 2.98 2.83 1ardA2 TYR 123 HD2 0.11 -0.01 -0.10 -0.04 7.15 7.11 1ardA2 TYR 123 HE2 0.10 0.00 -0.03 -0.04 6.85 6.88 1ardA2 ARG 124 H 0.00 0.38 -0.55 -0.55 8.46 7.74 1ardA2 ARG 124 HA 0.01 -0.08 0.01 -0.75 4.34 3.53 1ardA2 ARG 124 HB2 -0.03 -0.16 0.03 -0.04 1.90 1.71 1ardA2 ARG 124 HB3 -0.03 0.20 0.13 -0.04 1.80 2.06 1ardA2 ARG 124 HG2 -0.06 -0.01 -0.50 -0.04 1.67 1.06 1ardA2 ARG 124 HG3 -0.05 -0.11 -0.04 -0.04 1.67 1.43 1ardA2 ARG 124 HD2 -0.15 -0.07 -0.15 -0.04 3.22 2.81 1ardA2 ARG 124 HD3 -0.16 -0.09 -0.06 -0.04 3.22 2.88 1ardA2 SER 125 H -0.26 0.38 -0.80 -0.55 8.46 7.23 1ardA2 SER 125 HA -0.09 0.10 0.62 -0.75 4.49 4.37 1ardA2 SER 125 HB2 -0.21 -0.05 0.01 -0.04 3.95 3.66 1ardA2 SER 125 HB3 -0.18 -0.06 0.09 -0.04 3.93 3.73 1ardA2 HIS 126 H -0.46 0.06 0.16 -0.55 8.41 7.62 1ardA2 HIS 126 HA -0.03 -0.01 0.38 -0.75 4.63 4.22 1ardA2 HIS 126 HB2 0.10 0.01 0.11 -0.04 3.26 3.45 1ardA2 HIS 126 HB3 0.04 -0.04 0.12 -0.04 3.20 3.27 1ardA2 HIS 126 HD2 -0.85 -0.06 0.04 -0.04 6.97 6.05 1ardA2 HIS 126 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1ardA2 THR 127 H 0.07 0.31 -1.03 -0.55 8.28 7.08 1ardA2 THR 127 HA 0.06 0.09 0.54 -0.75 4.39 4.33 1ardA2 THR 127 HB 0.13 -0.02 -0.32 -0.04 4.32 4.07 1ardA2 THR 127 HG23 0.05 0.03 -0.21 -0.04 1.22 1.05 1ardA2 ASN 128 H 0.02 0.17 0.11 -0.55 8.53 8.29 1ardA2 ASN 128 HA -0.00 0.34 0.91 -0.75 4.76 5.25 1ardA2 ASN 128 HB2 -0.00 0.05 -0.07 -0.04 2.88 2.81 1ardA2 ASN 128 HB3 -0.00 -0.03 0.12 -0.04 2.79 2.84 1ardA2 ASN 128 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 1ardA2 ASN 128 HD22 0.01 0.00 -0.07 -0.04 7.74 7.64 1ardA2 GLU 129 H -0.01 0.13 0.15 -0.55 8.60 8.32 1ardA2 GLU 129 HA -0.01 0.02 0.37 -0.75 4.29 3.91 1ardA2 GLU 129 HB2 -0.01 0.01 0.15 -0.04 2.09 2.19 1ardA2 GLU 129 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.90 1ardA2 GLU 129 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1ardA2 GLU 129 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1ardA2 LYS 130 H -0.02 0.19 0.09 -0.55 8.42 8.13 1ardA2 LYS 130 HA -0.01 0.15 0.35 -0.75 4.32 4.05 1ardA2 LYS 130 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.84 1ardA2 LYS 130 HB3 -0.01 0.18 -0.14 -0.04 1.79 1.77 1ardA2 LYS 130 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 1ardA2 LYS 130 HG3 -0.03 -0.05 0.00 -0.04 1.46 1.34 1ardA2 LYS 130 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.55 1ardA2 LYS 130 HD3 -0.02 0.12 -0.01 -0.04 1.68 1.73 1ardA2 LYS 130 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1ardA2 LYS 130 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90