============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 4.139 -7.805 -2.835 -99.200 -91.000 PHE 12 1.000 4.671 -11.345 5.600 -99.200 -91.000 HIS 21 0.900 1.375 -13.722 7.845 -99.200 -91.000 TYR 22 0.840 -4.205 -14.320 3.431 -99.200 -91.000 HIS 25 0.900 -2.865 -15.185 9.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1areA9 ARG 102 H -0.05 0.12 0.10 -0.55 8.46 8.08 1areA9 ARG 102 HA -0.07 -0.04 0.16 -0.75 4.34 3.63 1areA9 ARG 102 HB2 -0.07 -0.02 -0.05 -0.04 1.90 1.72 1areA9 ARG 102 HB3 -0.07 -0.02 0.06 -0.04 1.80 1.73 1areA9 ARG 102 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 1areA9 ARG 102 HG3 -0.03 -0.00 0.05 -0.04 1.67 1.64 1areA9 ARG 102 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1areA9 ARG 102 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1areA9 SER 103 H -0.11 0.16 0.11 -0.55 8.46 8.08 1areA9 SER 103 HA -0.50 0.24 0.99 -0.75 4.49 4.46 1areA9 SER 103 HB2 -0.10 -0.04 -0.01 -0.04 3.95 3.77 1areA9 SER 103 HB3 -0.10 0.05 -0.09 -0.04 3.93 3.75 1areA9 PHE 104 H -0.34 0.23 0.14 -0.55 8.34 7.81 1areA9 PHE 104 HA 0.07 0.12 0.71 -0.75 4.62 4.77 1areA9 PHE 104 HB2 0.11 0.22 0.20 -0.04 3.15 3.64 1areA9 PHE 104 HB3 0.12 -0.06 -0.04 -0.04 3.06 3.03 1areA9 PHE 104 HD2 0.06 0.17 -0.02 -0.04 7.28 7.44 1areA9 PHE 104 HE2 0.03 0.08 0.06 -0.04 7.38 7.51 1areA9 PHE 104 HZ 0.02 0.01 0.05 -0.04 7.32 7.36 1areA9 VAL 105 H 0.16 0.30 0.22 -0.55 8.24 8.38 1areA9 VAL 105 HA 0.06 0.28 0.78 -0.75 4.13 4.50 1areA9 VAL 105 HB 0.04 0.00 -0.11 -0.04 2.12 2.02 1areA9 VAL 105 HG13 -0.00 -0.03 -0.39 -0.04 0.97 0.51 1areA9 VAL 105 HG23 -0.00 -0.02 -0.42 -0.04 0.95 0.47 1areA9 CYS 106 H -0.00 0.44 -0.10 -0.55 8.50 8.29 1areA9 CYS 106 HA 0.01 0.19 0.87 -0.75 4.58 4.89 1areA9 CYS 106 HB2 -0.01 0.15 0.07 -0.04 2.97 3.15 1areA9 CYS 106 HB3 -0.01 -0.28 0.32 -0.04 2.97 2.96 1areA9 GLU 107 H 0.09 0.30 0.08 -0.55 8.60 8.52 1areA9 GLU 107 HA 0.02 0.09 0.21 -0.75 4.29 3.86 1areA9 GLU 107 HB2 0.15 -0.02 0.05 -0.04 2.09 2.23 1areA9 GLU 107 HB3 0.06 0.07 0.04 -0.04 1.99 2.12 1areA9 GLU 107 HG2 0.11 0.00 0.02 -0.04 2.34 2.43 1areA9 GLU 107 HG3 0.10 0.02 0.02 -0.04 2.34 2.44 1areA9 VAL 108 H -0.17 -0.14 -0.73 -0.55 8.24 6.65 1areA9 VAL 108 HA -0.14 0.14 0.42 -0.75 4.13 3.80 1areA9 VAL 108 HB -0.31 -0.18 0.12 -0.04 2.12 1.70 1areA9 VAL 108 HG13 -1.22 0.03 -0.06 -0.04 0.97 -0.32 1areA9 VAL 108 HG23 -0.31 0.01 -0.01 -0.04 0.95 0.60 1areA9 CYS 109 H 0.06 -0.07 0.09 -0.55 8.50 8.03 1areA9 CYS 109 HA -0.01 0.24 0.76 -0.75 4.58 4.82 1areA9 CYS 109 HB2 0.10 0.04 0.08 -0.04 2.97 3.15 1areA9 CYS 109 HB3 0.22 0.05 0.06 -0.04 2.97 3.25 1areA9 THR 110 H 0.01 0.42 0.20 -0.55 8.28 8.36 1areA9 THR 110 HA -0.01 -0.03 0.06 -0.75 4.39 3.66 1areA9 THR 110 HB -0.02 -0.11 0.10 -0.04 4.32 4.26 1areA9 THR 110 HG23 -0.01 -0.01 -0.55 -0.04 1.22 0.61 1areA9 ARG 111 H -0.03 -0.04 0.08 -0.55 8.46 7.92 1areA9 ARG 111 HA -0.20 0.18 0.55 -0.75 4.34 4.11 1areA9 ARG 111 HB2 -0.28 -0.10 0.12 -0.04 1.90 1.60 1areA9 ARG 111 HB3 -0.81 0.06 -0.11 -0.04 1.80 0.91 1areA9 ARG 111 HG2 -0.12 0.06 -0.05 -0.04 1.67 1.52 1areA9 ARG 111 HG3 0.04 0.01 -0.02 -0.04 1.67 1.65 1areA9 ARG 111 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1areA9 ARG 111 HD3 -0.50 0.01 -0.04 -0.04 3.22 2.65 1areA9 ALA 112 H -0.29 0.19 0.22 -0.55 8.40 7.97 1areA9 ALA 112 HA -0.07 0.27 1.04 -0.75 4.34 4.83 1areA9 ALA 112 HB3 -0.08 0.01 0.05 -0.04 1.41 1.36 1areA9 PHE 113 H 0.22 0.58 0.23 -0.55 8.34 8.81 1areA9 PHE 113 HA 0.02 0.20 0.88 -0.75 4.62 4.96 1areA9 PHE 113 HB2 0.02 -0.02 -0.17 -0.04 3.15 2.94 1areA9 PHE 113 HB3 -0.02 -0.11 -0.07 -0.04 3.06 2.82 1areA9 PHE 113 HD2 -0.06 -0.04 -0.17 -0.04 7.28 6.97 1areA9 PHE 113 HE2 -0.50 -0.03 -0.08 -0.04 7.38 6.73 1areA9 PHE 113 HZ -0.23 0.00 -0.05 -0.04 7.32 7.00 1areA9 ALA 114 H 0.20 0.12 0.14 -0.55 8.40 8.32 1areA9 ALA 114 HA 0.25 0.18 0.65 -0.75 4.34 4.67 1areA9 ALA 114 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 1areA9 ARG 115 H 0.06 0.06 0.07 -0.55 8.46 8.10 1areA9 ARG 115 HA -0.18 0.28 0.95 -0.75 4.34 4.64 1areA9 ARG 115 HB2 -0.10 -0.21 0.05 -0.04 1.90 1.60 1areA9 ARG 115 HB3 -0.08 0.10 0.09 -0.04 1.80 1.88 1areA9 ARG 115 HG2 -0.01 0.11 0.03 -0.04 1.67 1.76 1areA9 ARG 115 HG3 0.02 -0.00 -0.05 -0.04 1.67 1.59 1areA9 ARG 115 HD2 0.07 0.00 0.12 -0.04 3.22 3.37 1areA9 ARG 115 HD3 0.00 -0.13 0.16 -0.04 3.22 3.21 1areA9 GLN 116 H -0.66 0.29 0.14 -0.55 8.47 7.69 1areA9 GLN 116 HA -0.56 0.11 0.30 -0.75 4.36 3.45 1areA9 GLN 116 HB2 -0.41 0.03 0.17 -0.04 2.15 1.90 1areA9 GLN 116 HB3 -0.21 0.03 -0.03 -0.04 2.02 1.77 1areA9 GLN 116 HG2 -0.70 -0.01 0.04 -0.04 2.40 1.68 1areA9 GLN 116 HG3 -0.40 0.08 0.04 -0.04 2.39 2.07 1areA9 GLN 116 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1areA9 GLN 116 HE22 0.01 0.06 -0.00 -0.04 7.69 7.72 1areA9 GLU 117 H -0.19 0.12 -0.23 -0.55 8.60 7.75 1areA9 GLU 117 HA -0.11 0.07 0.35 -0.75 4.29 3.85 1areA9 GLU 117 HB2 -0.08 0.07 0.07 -0.04 2.09 2.11 1areA9 GLU 117 HB3 -0.10 -0.04 0.05 -0.04 1.99 1.86 1areA9 GLU 117 HG2 -0.08 0.01 -0.25 -0.04 2.34 1.98 1areA9 GLU 117 HG3 -0.09 -0.04 -0.19 -0.04 2.34 1.98 1areA9 ALA 118 H -0.18 0.19 -0.32 -0.55 8.40 7.54 1areA9 ALA 118 HA -0.24 0.06 0.34 -0.75 4.34 3.75 1areA9 ALA 118 HB3 -0.19 0.05 0.09 -0.04 1.41 1.32 1areA9 LEU 119 H -0.28 0.35 -0.56 -0.55 8.37 7.33 1areA9 LEU 119 HA -0.59 0.09 0.54 -0.75 4.35 3.64 1areA9 LEU 119 HB2 0.13 -0.03 -0.09 -0.04 1.64 1.61 1areA9 LEU 119 HB3 -0.06 0.15 0.20 -0.04 1.64 1.89 1areA9 LEU 119 HG 0.21 0.01 -0.21 -0.04 1.64 1.61 1areA9 LEU 119 HD13 0.24 0.00 -0.18 -0.04 0.93 0.95 1areA9 LEU 119 HD23 0.24 0.01 -0.07 -0.04 0.89 1.03 1areA9 LYS 120 H -0.05 0.54 0.15 -0.55 8.42 8.50 1areA9 LYS 120 HA 0.09 0.01 0.35 -0.75 4.32 4.01 1areA9 LYS 120 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 1areA9 LYS 120 HB3 -0.05 0.00 0.15 -0.04 1.79 1.85 1areA9 LYS 120 HG2 -0.03 0.03 -0.18 -0.04 1.46 1.25 1areA9 LYS 120 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1areA9 LYS 120 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1areA9 LYS 120 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1areA9 LYS 120 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1areA9 LYS 120 HE3 -0.05 -0.07 0.01 -0.04 2.99 2.84 1areA9 ARG 121 H -0.07 0.49 -0.16 -0.55 8.46 8.17 1areA9 ARG 121 HA -0.03 -0.01 0.33 -0.75 4.34 3.89 1areA9 ARG 121 HB2 -0.09 0.18 0.08 -0.04 1.90 2.03 1areA9 ARG 121 HB3 -0.08 0.04 -0.09 -0.04 1.80 1.63 1areA9 ARG 121 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.58 1areA9 ARG 121 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.55 1areA9 ARG 121 HD2 -0.04 0.00 -0.04 -0.04 3.22 3.10 1areA9 ARG 121 HD3 -0.05 0.02 -0.08 -0.04 3.22 3.06 1areA9 HIS 122 H -0.10 0.26 -0.37 -0.55 8.41 7.65 1areA9 HIS 122 HA -0.15 -0.02 0.38 -0.75 4.63 4.09 1areA9 HIS 122 HB2 -0.45 0.08 0.22 -0.04 3.26 3.07 1areA9 HIS 122 HB3 -0.32 0.07 0.34 -0.04 3.20 3.25 1areA9 HIS 122 HD2 -0.05 -0.04 -0.19 -0.04 6.97 6.65 1areA9 HIS 122 HE1 0.10 0.02 0.00 -0.04 7.75 7.83 1areA9 TYR 123 H 0.23 0.70 -0.13 -0.55 8.29 8.54 1areA9 TYR 123 HA 0.20 -0.05 0.41 -0.75 4.56 4.35 1areA9 TYR 123 HB2 0.07 0.12 0.13 -0.04 3.06 3.34 1areA9 TYR 123 HB3 0.05 0.01 0.07 -0.04 2.98 3.07 1areA9 TYR 123 HD2 0.12 0.01 -0.06 -0.04 7.15 7.18 1areA9 TYR 123 HE2 0.08 0.04 0.02 -0.04 6.85 6.95 1areA9 ARG 124 H 0.12 0.58 0.04 -0.55 8.46 8.65 1areA9 ARG 124 HA 0.07 -0.03 0.33 -0.75 4.34 3.95 1areA9 ARG 124 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1areA9 ARG 124 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.71 1areA9 ARG 124 HG2 0.01 -0.03 0.05 -0.04 1.67 1.67 1areA9 ARG 124 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 1areA9 ARG 124 HD2 0.01 -0.01 0.10 -0.04 3.22 3.29 1areA9 ARG 124 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 1areA9 SER 125 H -0.09 0.44 -0.68 -0.55 8.46 7.58 1areA9 SER 125 HA -0.07 -0.04 0.41 -0.75 4.49 4.04 1areA9 SER 125 HB2 -0.17 -0.12 0.09 -0.04 3.95 3.72 1areA9 SER 125 HB3 -0.18 0.02 0.13 -0.04 3.93 3.85 1areA9 HIS 126 H -0.15 0.55 -0.00 -0.55 8.41 8.27 1areA9 HIS 126 HA -0.06 0.19 0.06 -0.75 4.63 4.06 1areA9 HIS 126 HB2 0.02 0.17 0.17 -0.04 3.26 3.59 1areA9 HIS 126 HB3 0.00 -0.03 -0.09 -0.04 3.20 3.04 1areA9 HIS 126 HD2 -0.27 -0.10 0.03 -0.04 6.97 6.58 1areA9 HIS 126 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 1areA9 THR 127 H 0.11 0.28 -0.37 -0.55 8.28 7.75 1areA9 THR 127 HA 0.07 -0.03 0.27 -0.75 4.39 3.94 1areA9 THR 127 HB 0.03 0.01 0.04 -0.04 4.32 4.36 1areA9 THR 127 HG23 0.03 -0.03 0.02 -0.04 1.22 1.20 1areA9 ASN 128 H 0.02 0.26 -0.44 -0.55 8.53 7.82 1areA9 ASN 128 HA 0.02 0.12 0.81 -0.75 4.76 4.95 1areA9 ASN 128 HB2 0.00 -0.04 0.00 -0.04 2.88 2.80 1areA9 ASN 128 HB3 0.00 -0.05 0.06 -0.04 2.79 2.76 1areA9 ASN 128 HD21 -0.02 -0.05 0.13 -0.04 7.03 7.04 1areA9 ASN 128 HD22 -0.00 -0.06 0.05 -0.04 7.74 7.68 1areA9 GLU 129 H -0.01 0.55 0.15 -0.55 8.60 8.74 1areA9 GLU 129 HA 0.02 0.06 0.63 -0.75 4.29 4.24 1areA9 GLU 129 HB2 -0.00 -0.05 0.14 -0.04 2.09 2.13 1areA9 GLU 129 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1areA9 GLU 129 HG2 -0.09 -0.02 0.00 -0.04 2.34 2.18 1areA9 GLU 129 HG3 -0.06 0.07 -0.26 -0.04 2.34 2.05 1areA9 LYS 130 H 0.04 0.46 -0.37 -0.55 8.42 8.00 1areA9 LYS 130 HA 0.07 0.04 0.38 -0.75 4.32 4.06 1areA9 LYS 130 HB2 0.23 -0.17 -0.16 -0.04 1.87 1.73 1areA9 LYS 130 HB3 0.08 0.31 -0.23 -0.04 1.79 1.92 1areA9 LYS 130 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.37 1areA9 LYS 130 HG3 -0.26 -0.11 -0.02 -0.04 1.46 1.03 1areA9 LYS 130 HD2 0.04 -0.05 -0.16 -0.04 1.69 1.47 1areA9 LYS 130 HD3 0.01 0.05 -0.07 -0.04 1.68 1.64 1areA9 LYS 130 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1areA9 LYS 130 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91