============================================================================= 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 4.043 -7.723 -2.893 -99.200 -91.000 PHE 12 1.000 4.594 -11.522 5.606 -99.200 -91.000 HIS 21 0.900 1.422 -13.892 7.865 -99.200 -91.000 TYR 22 0.840 -4.200 -14.153 3.489 -99.200 -91.000 HIS 25 0.900 -2.835 -15.051 9.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1areA10 ARG 102 H -0.05 0.08 0.03 -0.55 8.46 7.96 1areA10 ARG 102 HA -0.05 -0.04 0.14 -0.75 4.34 3.64 1areA10 ARG 102 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.87 1areA10 ARG 102 HB3 -0.06 -0.02 0.13 -0.04 1.80 1.81 1areA10 ARG 102 HG2 -0.03 0.00 0.03 -0.04 1.67 1.64 1areA10 ARG 102 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.63 1areA10 ARG 102 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.21 1areA10 ARG 102 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1areA10 SER 103 H -0.09 0.29 0.16 -0.55 8.46 8.27 1areA10 SER 103 HA -0.52 0.17 0.63 -0.75 4.49 4.01 1areA10 SER 103 HB2 -0.11 -0.07 -0.18 -0.04 3.95 3.55 1areA10 SER 103 HB3 -0.13 0.05 -0.10 -0.04 3.93 3.70 1areA10 PHE 104 H -0.53 0.23 0.12 -0.55 8.34 7.61 1areA10 PHE 104 HA 0.08 0.11 0.68 -0.75 4.62 4.73 1areA10 PHE 104 HB2 0.11 0.17 0.21 -0.04 3.15 3.60 1areA10 PHE 104 HB3 0.12 -0.05 0.01 -0.04 3.06 3.09 1areA10 PHE 104 HD2 0.06 0.17 -0.05 -0.04 7.28 7.42 1areA10 PHE 104 HE2 0.03 0.09 0.03 -0.04 7.38 7.50 1areA10 PHE 104 HZ 0.02 0.03 0.03 -0.04 7.32 7.36 1areA10 VAL 105 H 0.17 0.29 0.25 -0.55 8.24 8.41 1areA10 VAL 105 HA 0.06 0.28 0.82 -0.75 4.13 4.54 1areA10 VAL 105 HB 0.05 -0.00 -0.07 -0.04 2.12 2.05 1areA10 VAL 105 HG13 -0.00 -0.02 -0.40 -0.04 0.97 0.51 1areA10 VAL 105 HG23 -0.00 -0.02 -0.42 -0.04 0.95 0.46 1areA10 CYS 106 H -0.00 0.51 -0.17 -0.55 8.50 8.29 1areA10 CYS 106 HA -0.03 0.19 0.85 -0.75 4.58 4.83 1areA10 CYS 106 HB2 0.15 0.13 0.06 -0.04 2.97 3.26 1areA10 CYS 106 HB3 0.03 -0.20 0.27 -0.04 2.97 3.03 1areA10 GLU 107 H 0.09 0.35 0.02 -0.55 8.60 8.51 1areA10 GLU 107 HA 0.02 0.08 0.21 -0.75 4.29 3.84 1areA10 GLU 107 HB2 0.17 -0.02 0.07 -0.04 2.09 2.27 1areA10 GLU 107 HB3 0.06 0.07 0.01 -0.04 1.99 2.10 1areA10 GLU 107 HG2 0.11 0.01 0.04 -0.04 2.34 2.47 1areA10 GLU 107 HG3 0.09 0.03 0.03 -0.04 2.34 2.45 1areA10 VAL 108 H -0.20 -0.09 -0.72 -0.55 8.24 6.69 1areA10 VAL 108 HA -0.14 0.11 0.38 -0.75 4.13 3.73 1areA10 VAL 108 HB -0.45 -0.17 0.12 -0.04 2.12 1.58 1areA10 VAL 108 HG13 -1.22 0.03 -0.04 -0.04 0.97 -0.30 1areA10 VAL 108 HG23 -0.23 0.01 0.03 -0.04 0.95 0.72 1areA10 CYS 109 H -0.01 -0.01 0.10 -0.55 8.50 8.03 1areA10 CYS 109 HA -0.03 0.26 0.83 -0.75 4.58 4.89 1areA10 CYS 109 HB2 0.09 0.05 0.12 -0.04 2.97 3.18 1areA10 CYS 109 HB3 0.18 0.01 0.03 -0.04 2.97 3.15 1areA10 THR 110 H -0.02 1.13 0.02 -0.55 8.28 8.86 1areA10 THR 110 HA -0.02 -0.12 -0.13 -0.75 4.39 3.37 1areA10 THR 110 HB -0.02 -0.08 0.01 -0.04 4.32 4.18 1areA10 THR 110 HG23 -0.02 0.09 -0.51 -0.04 1.22 0.74 1areA10 ARG 111 H -0.02 0.01 -0.14 -0.55 8.46 7.76 1areA10 ARG 111 HA -0.23 0.16 0.43 -0.75 4.34 3.95 1areA10 ARG 111 HB2 -0.23 -0.10 0.09 -0.04 1.90 1.62 1areA10 ARG 111 HB3 -0.87 0.03 -0.12 -0.04 1.80 0.80 1areA10 ARG 111 HG2 -0.14 0.08 -0.05 -0.04 1.67 1.52 1areA10 ARG 111 HG3 -0.01 0.00 -0.03 -0.04 1.67 1.60 1areA10 ARG 111 HD2 -0.13 0.00 -0.02 -0.04 3.22 3.03 1areA10 ARG 111 HD3 -0.81 -0.01 -0.08 -0.04 3.22 2.29 1areA10 ALA 112 H -0.32 0.19 0.23 -0.55 8.40 7.95 1areA10 ALA 112 HA -0.09 0.26 1.00 -0.75 4.34 4.76 1areA10 ALA 112 HB3 -0.09 0.02 0.05 -0.04 1.41 1.34 1areA10 PHE 113 H 0.19 0.59 0.24 -0.55 8.34 8.81 1areA10 PHE 113 HA 0.01 0.19 0.87 -0.75 4.62 4.94 1areA10 PHE 113 HB2 0.04 -0.01 -0.15 -0.04 3.15 2.98 1areA10 PHE 113 HB3 -0.00 -0.11 -0.07 -0.04 3.06 2.84 1areA10 PHE 113 HD2 -0.05 -0.04 -0.17 -0.04 7.28 6.98 1areA10 PHE 113 HE2 -0.48 -0.03 -0.09 -0.04 7.38 6.74 1areA10 PHE 113 HZ -0.57 -0.00 -0.06 -0.04 7.32 6.65 1areA10 ALA 114 H 0.20 0.13 0.14 -0.55 8.40 8.33 1areA10 ALA 114 HA 0.23 0.18 0.64 -0.75 4.34 4.63 1areA10 ALA 114 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 1areA10 ARG 115 H 0.10 0.06 0.04 -0.55 8.46 8.11 1areA10 ARG 115 HA -0.10 0.28 0.96 -0.75 4.34 4.72 1areA10 ARG 115 HB2 -0.06 -0.11 0.10 -0.04 1.90 1.78 1areA10 ARG 115 HB3 -0.07 0.04 0.06 -0.04 1.80 1.80 1areA10 ARG 115 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 1areA10 ARG 115 HG3 -0.00 0.08 0.01 -0.04 1.67 1.72 1areA10 ARG 115 HD2 0.00 0.06 -0.09 -0.04 3.22 3.15 1areA10 ARG 115 HD3 0.05 -0.08 -0.49 -0.04 3.22 2.66 1areA10 GLN 116 H -0.56 0.29 0.13 -0.55 8.47 7.79 1areA10 GLN 116 HA -0.57 0.10 0.31 -0.75 4.36 3.45 1areA10 GLN 116 HB2 -0.38 0.01 0.17 -0.04 2.15 1.91 1areA10 GLN 116 HB3 -0.25 0.04 -0.01 -0.04 2.02 1.75 1areA10 GLN 116 HG2 -2.62 0.01 0.04 -0.04 2.40 -0.21 1areA10 GLN 116 HG3 -0.57 0.08 0.05 -0.04 2.39 1.90 1areA10 GLN 116 HE21 0.42 0.04 -0.03 -0.04 6.97 7.36 1areA10 GLN 116 HE22 0.09 0.03 -0.01 -0.04 7.69 7.76 1areA10 GLU 117 H -0.17 0.15 -0.16 -0.55 8.60 7.87 1areA10 GLU 117 HA -0.10 0.06 0.33 -0.75 4.29 3.81 1areA10 GLU 117 HB2 -0.08 0.07 0.07 -0.04 2.09 2.11 1areA10 GLU 117 HB3 -0.09 -0.03 0.04 -0.04 1.99 1.86 1areA10 GLU 117 HG2 -0.09 0.01 -0.30 -0.04 2.34 1.92 1areA10 GLU 117 HG3 -0.08 -0.03 -0.19 -0.04 2.34 1.99 1areA10 ALA 118 H -0.17 0.23 -0.52 -0.55 8.40 7.39 1areA10 ALA 118 HA -0.27 0.06 0.36 -0.75 4.34 3.74 1areA10 ALA 118 HB3 -0.22 -0.03 0.07 -0.04 1.41 1.19 1areA10 LEU 119 H -0.24 0.51 -0.27 -0.55 8.37 7.83 1areA10 LEU 119 HA -0.41 0.08 0.48 -0.75 4.35 3.74 1areA10 LEU 119 HB2 0.24 -0.02 -0.08 -0.04 1.64 1.74 1areA10 LEU 119 HB3 -0.00 0.14 0.22 -0.04 1.64 1.96 1areA10 LEU 119 HG 0.24 0.00 -0.21 -0.04 1.64 1.63 1areA10 LEU 119 HD13 0.32 0.02 -0.20 -0.04 0.93 1.03 1areA10 LEU 119 HD23 0.26 0.02 -0.05 -0.04 0.89 1.08 1areA10 LYS 120 H -0.03 0.41 0.07 -0.55 8.42 8.31 1areA10 LYS 120 HA 0.11 0.02 0.33 -0.75 4.32 4.03 1areA10 LYS 120 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1areA10 LYS 120 HB3 -0.03 0.05 0.02 -0.04 1.79 1.79 1areA10 LYS 120 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 1areA10 LYS 120 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1areA10 LYS 120 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1areA10 LYS 120 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 1areA10 LYS 120 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1areA10 LYS 120 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1areA10 ARG 121 H -0.07 0.53 -0.16 -0.55 8.46 8.21 1areA10 ARG 121 HA -0.03 0.00 0.32 -0.75 4.34 3.88 1areA10 ARG 121 HB2 -0.10 0.30 0.12 -0.04 1.90 2.17 1areA10 ARG 121 HB3 -0.09 0.02 -0.10 -0.04 1.80 1.60 1areA10 ARG 121 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 1areA10 ARG 121 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.57 1areA10 ARG 121 HD2 -0.06 -0.00 -0.05 -0.04 3.22 3.07 1areA10 ARG 121 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.10 1areA10 HIS 122 H -0.11 0.30 -0.47 -0.55 8.41 7.59 1areA10 HIS 122 HA -0.14 -0.01 0.42 -0.75 4.63 4.15 1areA10 HIS 122 HB2 -0.51 0.08 0.20 -0.04 3.26 2.99 1areA10 HIS 122 HB3 -0.29 0.09 0.34 -0.04 3.20 3.31 1areA10 HIS 122 HD2 0.04 -0.05 -0.11 -0.04 6.97 6.81 1areA10 HIS 122 HE1 0.05 0.03 -0.03 -0.04 7.75 7.75 1areA10 TYR 123 H 0.23 0.77 0.01 -0.55 8.29 8.75 1areA10 TYR 123 HA 0.15 -0.07 0.37 -0.75 4.56 4.26 1areA10 TYR 123 HB2 0.07 0.11 0.12 -0.04 3.06 3.31 1areA10 TYR 123 HB3 0.05 0.04 -0.05 -0.04 2.98 2.97 1areA10 TYR 123 HD2 0.12 0.02 -0.02 -0.04 7.15 7.23 1areA10 TYR 123 HE2 0.08 0.05 0.04 -0.04 6.85 6.98 1areA10 ARG 124 H 0.05 0.43 -0.56 -0.55 8.46 7.83 1areA10 ARG 124 HA 0.05 0.01 0.42 -0.75 4.34 4.07 1areA10 ARG 124 HB2 -0.00 0.15 0.18 -0.04 1.90 2.19 1areA10 ARG 124 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 1areA10 ARG 124 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1areA10 ARG 124 HG3 -0.00 -0.04 -0.00 -0.04 1.67 1.59 1areA10 ARG 124 HD2 -0.00 0.05 0.12 -0.04 3.22 3.34 1areA10 ARG 124 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 1areA10 SER 125 H -0.17 0.75 -0.22 -0.55 8.46 8.28 1areA10 SER 125 HA -0.09 0.01 0.44 -0.75 4.49 4.09 1areA10 SER 125 HB2 -0.19 -0.08 0.08 -0.04 3.95 3.72 1areA10 SER 125 HB3 -0.19 -0.02 0.14 -0.04 3.93 3.81 1areA10 HIS 126 H -0.12 0.33 -0.34 -0.55 8.41 7.74 1areA10 HIS 126 HA -0.06 0.07 0.46 -0.75 4.63 4.35 1areA10 HIS 126 HB2 0.01 0.21 0.15 -0.04 3.26 3.60 1areA10 HIS 126 HB3 0.01 -0.03 0.15 -0.04 3.20 3.28 1areA10 HIS 126 HD2 -0.31 -0.06 -0.01 -0.04 6.97 6.54 1areA10 HIS 126 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 1areA10 THR 127 H 0.02 0.14 -1.00 -0.55 8.28 6.90 1areA10 THR 127 HA 0.05 0.16 0.91 -0.75 4.39 4.75 1areA10 THR 127 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 1areA10 THR 127 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.10 1areA10 ASN 128 H 0.01 0.43 0.21 -0.55 8.53 8.63 1areA10 ASN 128 HA -0.00 0.10 0.49 -0.75 4.76 4.59 1areA10 ASN 128 HB2 0.01 0.04 -0.37 -0.04 2.88 2.51 1areA10 ASN 128 HB3 0.00 -0.08 -0.12 -0.04 2.79 2.55 1areA10 ASN 128 HD21 0.00 0.26 0.20 -0.04 7.03 7.45 1areA10 ASN 128 HD22 -0.00 -0.06 0.07 -0.04 7.74 7.72 1areA10 GLU 129 H -0.01 0.19 0.08 -0.55 8.60 8.31 1areA10 GLU 129 HA -0.02 0.14 0.76 -0.75 4.29 4.41 1areA10 GLU 129 HB2 -0.02 0.02 0.17 -0.04 2.09 2.21 1areA10 GLU 129 HB3 -0.01 0.01 0.18 -0.04 1.99 2.12 1areA10 GLU 129 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 1areA10 GLU 129 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1areA10 LYS 130 H -0.01 0.31 0.01 -0.55 8.42 8.18 1areA10 LYS 130 HA -0.01 0.23 0.64 -0.75 4.32 4.43 1areA10 LYS 130 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.79 1areA10 LYS 130 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 1areA10 LYS 130 HG2 -0.00 0.24 -0.58 -0.04 1.46 1.07 1areA10 LYS 130 HG3 -0.00 -0.02 -0.28 -0.04 1.46 1.12 1areA10 LYS 130 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1areA10 LYS 130 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1areA10 LYS 130 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1areA10 LYS 130 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89