============================================================================= 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 2.348 -7.934 -3.172 -99.200 -91.000 PHE 12 1.000 4.649 -11.119 5.346 -99.200 -91.000 HIS 17 0.900 9.276 -13.218 2.193 -99.200 -91.000 HIS 21 0.900 1.310 -14.482 7.826 -99.200 -91.000 TYR 22 0.840 -4.099 -15.491 3.513 -99.200 -91.000 HIS 25 0.900 -3.353 -15.602 9.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA5 ARG 102 H -0.13 0.02 -0.08 -0.55 8.46 7.72 1ardA5 ARG 102 HA -0.06 -0.03 0.18 -0.75 4.34 3.68 1ardA5 ARG 102 HB2 -0.06 0.04 0.04 -0.04 1.90 1.89 1ardA5 ARG 102 HB3 -0.04 0.00 0.04 -0.04 1.80 1.76 1ardA5 ARG 102 HG2 -0.10 -0.02 0.05 -0.04 1.67 1.56 1ardA5 ARG 102 HG3 -0.05 0.07 0.06 -0.04 1.67 1.70 1ardA5 ARG 102 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.15 1ardA5 ARG 102 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 1ardA5 SER 103 H -0.12 0.26 0.08 -0.55 8.46 8.13 1ardA5 SER 103 HA -0.31 0.04 0.41 -0.75 4.49 3.88 1ardA5 SER 103 HB2 -0.06 -0.04 -0.43 -0.04 3.95 3.38 1ardA5 SER 103 HB3 -0.03 0.02 -0.15 -0.04 3.93 3.73 1ardA5 PHE 104 H -0.26 0.17 0.10 -0.55 8.34 7.79 1ardA5 PHE 104 HA 0.07 0.05 0.45 -0.75 4.62 4.43 1ardA5 PHE 104 HB2 0.13 -0.00 0.08 -0.04 3.15 3.32 1ardA5 PHE 104 HB3 0.12 0.01 -0.01 -0.04 3.06 3.14 1ardA5 PHE 104 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 1ardA5 PHE 104 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 1ardA5 PHE 104 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1ardA5 VAL 105 H 0.17 0.20 0.20 -0.55 8.24 8.26 1ardA5 VAL 105 HA 0.09 0.38 0.69 -0.75 4.13 4.54 1ardA5 VAL 105 HB 0.05 -0.03 -0.09 -0.04 2.12 2.01 1ardA5 VAL 105 HG13 -0.02 -0.05 -0.64 -0.04 0.97 0.22 1ardA5 VAL 105 HG23 0.01 0.01 -0.39 -0.04 0.95 0.54 1ardA5 CYS 106 H 0.12 0.83 0.13 -0.55 8.50 9.04 1ardA5 CYS 106 HA 0.18 0.08 0.44 -0.75 4.58 4.53 1ardA5 CYS 106 HB2 0.27 0.19 0.19 -0.04 2.97 3.58 1ardA5 CYS 106 HB3 0.13 -0.34 0.32 -0.04 2.97 3.04 1ardA5 GLU 107 H 0.13 0.26 0.37 -0.55 8.60 8.81 1ardA5 GLU 107 HA 0.04 0.09 0.23 -0.75 4.29 3.90 1ardA5 GLU 107 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1ardA5 GLU 107 HB3 0.08 0.03 0.16 -0.04 1.99 2.22 1ardA5 GLU 107 HG2 0.16 -0.16 0.12 -0.04 2.34 2.41 1ardA5 GLU 107 HG3 0.09 0.06 -0.14 -0.04 2.34 2.31 1ardA5 VAL 108 H -0.05 -0.19 -0.89 -0.55 8.24 6.55 1ardA5 VAL 108 HA -0.13 0.16 0.52 -0.75 4.13 3.92 1ardA5 VAL 108 HB -0.45 -0.18 0.11 -0.04 2.12 1.57 1ardA5 VAL 108 HG13 -1.08 0.04 -0.09 -0.04 0.97 -0.20 1ardA5 VAL 108 HG23 -0.29 0.01 -0.01 -0.04 0.95 0.62 1ardA5 CYS 109 H 0.04 -0.07 0.10 -0.55 8.50 8.03 1ardA5 CYS 109 HA 0.00 0.21 0.65 -0.75 4.58 4.69 1ardA5 CYS 109 HB2 0.09 0.04 0.06 -0.04 2.97 3.12 1ardA5 CYS 109 HB3 0.22 0.05 0.05 -0.04 2.97 3.25 1ardA5 THR 110 H 0.03 0.86 0.15 -0.55 8.28 8.78 1ardA5 THR 110 HA 0.01 -0.06 -0.16 -0.75 4.39 3.43 1ardA5 THR 110 HB -0.01 -0.10 0.02 -0.04 4.32 4.19 1ardA5 THR 110 HG23 -0.01 0.03 -0.60 -0.04 1.22 0.60 1ardA5 ARG 111 H -0.01 -0.04 0.05 -0.55 8.46 7.91 1ardA5 ARG 111 HA -0.20 0.23 0.68 -0.75 4.34 4.29 1ardA5 ARG 111 HB2 -0.21 -0.12 0.11 -0.04 1.90 1.64 1ardA5 ARG 111 HB3 -0.80 0.07 -0.09 -0.04 1.80 0.94 1ardA5 ARG 111 HG2 -0.20 0.06 -0.03 -0.04 1.67 1.46 1ardA5 ARG 111 HG3 -0.09 0.04 -0.18 -0.04 1.67 1.40 1ardA5 ARG 111 HD2 -0.21 -0.05 -0.02 -0.04 3.22 2.89 1ardA5 ARG 111 HD3 -0.11 0.01 -0.03 -0.04 3.22 3.05 1ardA5 ALA 112 H -0.28 0.21 0.18 -0.55 8.40 7.96 1ardA5 ALA 112 HA -0.06 0.41 0.95 -0.75 4.34 4.89 1ardA5 ALA 112 HB3 -0.08 0.01 -0.05 -0.04 1.41 1.25 1ardA5 PHE 113 H 0.21 0.53 0.28 -0.55 8.34 8.80 1ardA5 PHE 113 HA 0.08 0.22 0.89 -0.75 4.62 5.05 1ardA5 PHE 113 HB2 0.11 0.06 0.04 -0.04 3.15 3.31 1ardA5 PHE 113 HB3 0.12 -0.20 0.15 -0.04 3.06 3.08 1ardA5 PHE 113 HD2 0.10 -0.01 -0.08 -0.04 7.28 7.25 1ardA5 PHE 113 HE2 -0.16 -0.02 -0.07 -0.04 7.38 7.08 1ardA5 PHE 113 HZ -0.54 0.03 -0.09 -0.04 7.32 6.68 1ardA5 ALA 114 H 0.24 0.14 0.18 -0.55 8.40 8.42 1ardA5 ALA 114 HA 0.10 0.21 0.71 -0.75 4.34 4.60 1ardA5 ALA 114 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1ardA5 ARG 115 H -0.02 0.08 0.00 -0.55 8.46 7.97 1ardA5 ARG 115 HA -0.02 0.30 0.91 -0.75 4.34 4.78 1ardA5 ARG 115 HB2 -0.81 -0.15 -0.02 -0.04 1.90 0.88 1ardA5 ARG 115 HB3 -0.24 0.00 0.11 -0.04 1.80 1.63 1ardA5 ARG 115 HG2 -0.31 -0.16 -0.37 -0.04 1.67 0.79 1ardA5 ARG 115 HG3 -0.39 0.06 -0.06 -0.04 1.67 1.23 1ardA5 ARG 115 HD2 -0.07 -0.01 0.00 -0.04 3.22 3.09 1ardA5 ARG 115 HD3 -0.04 0.27 -0.00 -0.04 3.22 3.40 1ardA5 GLN 116 H -0.20 0.24 0.15 -0.55 8.47 8.12 1ardA5 GLN 116 HA -0.42 0.14 0.48 -0.75 4.36 3.79 1ardA5 GLN 116 HB2 -0.28 0.01 0.13 -0.04 2.15 1.98 1ardA5 GLN 116 HB3 -0.42 0.04 0.05 -0.04 2.02 1.65 1ardA5 GLN 116 HG2 -1.32 -0.04 0.02 -0.04 2.40 1.01 1ardA5 GLN 116 HG3 -0.42 0.07 0.08 -0.04 2.39 2.08 1ardA5 GLN 116 HE21 -0.09 0.03 0.01 -0.04 6.97 6.89 1ardA5 GLN 116 HE22 -0.11 0.04 0.00 -0.04 7.69 7.58 1ardA5 GLU 117 H -0.14 0.14 0.00 -0.55 8.60 8.05 1ardA5 GLU 117 HA -0.07 0.08 0.32 -0.75 4.29 3.87 1ardA5 GLU 117 HB2 0.05 0.02 -0.02 -0.04 2.09 2.10 1ardA5 GLU 117 HB3 -0.00 0.09 0.03 -0.04 1.99 2.07 1ardA5 GLU 117 HG2 -0.08 -0.05 0.08 -0.04 2.34 2.26 1ardA5 GLU 117 HG3 -0.03 0.11 0.04 -0.04 2.34 2.42 1ardA5 HIS 118 H -0.08 0.04 -0.53 -0.55 8.41 7.29 1ardA5 HIS 118 HA -0.25 0.09 0.29 -0.75 4.63 4.01 1ardA5 HIS 118 HB2 -0.32 0.14 0.07 -0.04 3.26 3.11 1ardA5 HIS 118 HB3 -0.66 0.07 -0.01 -0.04 3.20 2.56 1ardA5 HIS 118 HD2 -0.07 -0.08 -0.12 -0.04 6.97 6.66 1ardA5 HIS 118 HE1 0.06 0.06 0.00 -0.04 7.75 7.82 1ardA5 LEU 119 H -0.24 0.27 -0.23 -0.55 8.37 7.62 1ardA5 LEU 119 HA -0.33 0.07 0.45 -0.75 4.35 3.79 1ardA5 LEU 119 HB2 0.23 0.03 0.02 -0.04 1.64 1.87 1ardA5 LEU 119 HB3 -0.03 0.08 0.23 -0.04 1.64 1.87 1ardA5 LEU 119 HG 0.16 0.01 -0.13 -0.04 1.64 1.64 1ardA5 LEU 119 HD13 0.41 -0.02 -0.16 -0.04 0.93 1.12 1ardA5 LEU 119 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.92 1ardA5 LYS 120 H -0.04 0.52 0.06 -0.55 8.42 8.40 1ardA5 LYS 120 HA 0.10 0.02 0.34 -0.75 4.32 4.02 1ardA5 LYS 120 HB2 -0.06 -0.03 0.02 -0.04 1.87 1.76 1ardA5 LYS 120 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 1ardA5 LYS 120 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.33 1ardA5 LYS 120 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.33 1ardA5 LYS 120 HD2 -0.07 0.03 0.01 -0.04 1.69 1.62 1ardA5 LYS 120 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.48 1ardA5 LYS 120 HE2 -0.18 0.02 -0.02 -0.04 2.99 2.77 1ardA5 LYS 120 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.81 1ardA5 ARG 121 H -0.03 0.86 -0.05 -0.55 8.46 8.68 1ardA5 ARG 121 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 1ardA5 ARG 121 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1ardA5 ARG 121 HB3 -0.06 0.04 -0.01 -0.04 1.80 1.73 1ardA5 ARG 121 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 1ardA5 ARG 121 HG3 -0.03 -0.05 -0.03 -0.04 1.67 1.52 1ardA5 ARG 121 HD2 -0.05 0.09 -0.45 -0.04 3.22 2.78 1ardA5 ARG 121 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1ardA5 HIS 122 H -0.02 0.33 -0.51 -0.55 8.41 7.67 1ardA5 HIS 122 HA -0.11 0.01 0.45 -0.75 4.63 4.22 1ardA5 HIS 122 HB2 -0.23 -0.04 0.15 -0.04 3.26 3.10 1ardA5 HIS 122 HB3 -0.25 0.06 0.42 -0.04 3.20 3.40 1ardA5 HIS 122 HD2 0.02 -0.06 -0.03 -0.04 6.97 6.86 1ardA5 HIS 122 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1ardA5 TYR 123 H 0.16 0.78 0.02 -0.55 8.29 8.70 1ardA5 TYR 123 HA -0.24 -0.04 0.32 -0.75 4.56 3.85 1ardA5 TYR 123 HB2 -0.00 0.21 0.22 -0.04 3.06 3.45 1ardA5 TYR 123 HB3 -0.02 -0.03 -0.06 -0.04 2.98 2.83 1ardA5 TYR 123 HD2 0.10 -0.01 -0.07 -0.04 7.15 7.14 1ardA5 TYR 123 HE2 0.09 0.00 -0.01 -0.04 6.85 6.88 1ardA5 ARG 124 H -0.05 0.36 -1.08 -0.55 8.46 7.13 1ardA5 ARG 124 HA -0.01 -0.10 0.28 -0.75 4.34 3.75 1ardA5 ARG 124 HB2 -0.03 -0.16 0.13 -0.04 1.90 1.79 1ardA5 ARG 124 HB3 -0.04 0.44 0.18 -0.04 1.80 2.34 1ardA5 ARG 124 HG2 -0.07 -0.14 -0.35 -0.04 1.67 1.07 1ardA5 ARG 124 HG3 -0.05 -0.10 -0.03 -0.04 1.67 1.45 1ardA5 ARG 124 HD2 -0.09 0.24 0.15 -0.04 3.22 3.48 1ardA5 ARG 124 HD3 -0.20 0.22 -0.17 -0.04 3.22 3.03 1ardA5 SER 125 H -0.40 0.34 -0.85 -0.55 8.46 7.01 1ardA5 SER 125 HA -0.12 0.12 0.72 -0.75 4.49 4.46 1ardA5 SER 125 HB2 -0.18 0.33 0.15 -0.04 3.95 4.21 1ardA5 SER 125 HB3 -0.22 -0.14 -0.04 -0.04 3.93 3.49 1ardA5 HIS 126 H -0.06 0.70 0.08 -0.55 8.41 8.59 1ardA5 HIS 126 HA -0.05 0.19 0.94 -0.75 4.63 4.96 1ardA5 HIS 126 HB2 -0.02 0.03 0.14 -0.04 3.26 3.37 1ardA5 HIS 126 HB3 -0.03 -0.07 0.15 -0.04 3.20 3.22 1ardA5 HIS 126 HD2 -0.82 -0.09 -0.01 -0.04 6.97 6.00 1ardA5 HIS 126 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 1ardA5 THR 127 H 0.05 0.18 -0.10 -0.55 8.28 7.86 1ardA5 THR 127 HA 0.07 0.16 0.66 -0.75 4.39 4.53 1ardA5 THR 127 HB 0.13 0.03 -0.19 -0.04 4.32 4.25 1ardA5 THR 127 HG23 0.04 0.02 -0.04 -0.04 1.22 1.21 1ardA5 ASN 128 H 0.02 0.04 0.10 -0.55 8.53 8.15 1ardA5 ASN 128 HA 0.01 0.01 0.32 -0.75 4.76 4.35 1ardA5 ASN 128 HB2 -0.00 -0.00 0.11 -0.04 2.88 2.95 1ardA5 ASN 128 HB3 0.00 0.00 0.11 -0.04 2.79 2.87 1ardA5 ASN 128 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 1ardA5 ASN 128 HD22 -0.01 0.02 0.04 -0.04 7.74 7.76 1ardA5 GLU 129 H -0.01 -0.07 -0.02 -0.55 8.60 7.96 1ardA5 GLU 129 HA -0.01 -0.04 0.49 -0.75 4.29 3.97 1ardA5 GLU 129 HB2 -0.02 -0.06 0.24 -0.04 2.09 2.21 1ardA5 GLU 129 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 1ardA5 GLU 129 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 1ardA5 GLU 129 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1ardA5 LYS 130 H -0.02 -0.01 0.13 -0.55 8.42 7.97 1ardA5 LYS 130 HA -0.02 0.32 0.68 -0.75 4.32 4.54 1ardA5 LYS 130 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1ardA5 LYS 130 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 1ardA5 LYS 130 HG2 -0.01 -0.04 0.11 -0.04 1.46 1.47 1ardA5 LYS 130 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 1ardA5 LYS 130 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 1ardA5 LYS 130 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1ardA5 LYS 130 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1ardA5 LYS 130 HE3 0.00 0.01 0.03 -0.04 2.99 2.98