============================================================================= 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 2.588 -8.106 -3.171 -99.200 -91.000 PHE 12 1.000 4.710 -11.076 5.463 -99.200 -91.000 HIS 17 0.900 9.252 -13.679 1.999 -99.200 -91.000 HIS 21 0.900 1.341 -14.551 7.763 -99.200 -91.000 TYR 22 0.840 -4.178 -15.427 3.450 -99.200 -91.000 HIS 25 0.900 -3.219 -15.592 9.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA10 ARG 102 H -0.05 0.10 0.03 -0.55 8.46 7.99 1ardA10 ARG 102 HA -0.07 -0.06 0.17 -0.75 4.34 3.63 1ardA10 ARG 102 HB2 -0.05 -0.01 0.05 -0.04 1.90 1.85 1ardA10 ARG 102 HB3 -0.08 -0.02 0.13 -0.04 1.80 1.80 1ardA10 ARG 102 HG2 -0.09 -0.00 -0.08 -0.04 1.67 1.46 1ardA10 ARG 102 HG3 -0.07 -0.01 -0.02 -0.04 1.67 1.54 1ardA10 ARG 102 HD2 -0.15 0.00 0.00 -0.04 3.22 3.03 1ardA10 ARG 102 HD3 -0.25 -0.03 -0.51 -0.04 3.22 2.40 1ardA10 SER 103 H -0.09 0.25 0.08 -0.55 8.46 8.16 1ardA10 SER 103 HA -0.32 0.14 0.82 -0.75 4.49 4.37 1ardA10 SER 103 HB2 -0.05 -0.04 -0.10 -0.04 3.95 3.71 1ardA10 SER 103 HB3 -0.01 0.08 -0.08 -0.04 3.93 3.88 1ardA10 PHE 104 H -0.50 0.13 0.09 -0.55 8.34 7.51 1ardA10 PHE 104 HA 0.06 0.02 0.36 -0.75 4.62 4.31 1ardA10 PHE 104 HB2 0.13 0.01 0.08 -0.04 3.15 3.32 1ardA10 PHE 104 HB3 0.12 -0.01 0.01 -0.04 3.06 3.15 1ardA10 PHE 104 HD2 0.05 0.06 -0.08 -0.04 7.28 7.27 1ardA10 PHE 104 HE2 0.02 0.04 -0.03 -0.04 7.38 7.37 1ardA10 PHE 104 HZ 0.01 0.03 0.00 -0.04 7.32 7.33 1ardA10 VAL 105 H 0.18 0.17 0.17 -0.55 8.24 8.22 1ardA10 VAL 105 HA 0.08 0.38 0.66 -0.75 4.13 4.50 1ardA10 VAL 105 HB 0.05 -0.04 -0.05 -0.04 2.12 2.03 1ardA10 VAL 105 HG13 -0.02 -0.04 -0.55 -0.04 0.97 0.32 1ardA10 VAL 105 HG23 0.01 0.04 -0.37 -0.04 0.95 0.58 1ardA10 CYS 106 H 0.11 0.95 0.19 -0.55 8.50 9.20 1ardA10 CYS 106 HA 0.17 0.07 0.45 -0.75 4.58 4.52 1ardA10 CYS 106 HB2 0.28 0.17 0.15 -0.04 2.97 3.53 1ardA10 CYS 106 HB3 0.13 -0.18 0.17 -0.04 2.97 3.05 1ardA10 GLU 107 H 0.11 0.30 0.39 -0.55 8.60 8.85 1ardA10 GLU 107 HA 0.03 0.07 0.26 -0.75 4.29 3.90 1ardA10 GLU 107 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1ardA10 GLU 107 HB3 0.07 0.04 0.17 -0.04 1.99 2.23 1ardA10 GLU 107 HG2 0.14 -0.16 0.13 -0.04 2.34 2.41 1ardA10 GLU 107 HG3 0.08 0.06 -0.12 -0.04 2.34 2.31 1ardA10 VAL 108 H -0.08 -0.14 -0.85 -0.55 8.24 6.63 1ardA10 VAL 108 HA -0.14 0.15 0.52 -0.75 4.13 3.90 1ardA10 VAL 108 HB -0.48 -0.14 0.10 -0.04 2.12 1.55 1ardA10 VAL 108 HG13 -0.93 0.03 -0.06 -0.04 0.97 -0.03 1ardA10 VAL 108 HG23 -0.34 -0.00 -0.00 -0.04 0.95 0.56 1ardA10 CYS 109 H 0.05 -0.01 0.03 -0.55 8.50 8.03 1ardA10 CYS 109 HA 0.00 0.24 0.73 -0.75 4.58 4.80 1ardA10 CYS 109 HB2 0.10 0.04 0.12 -0.04 2.97 3.19 1ardA10 CYS 109 HB3 0.22 0.01 0.02 -0.04 2.97 3.18 1ardA10 THR 110 H -0.00 0.26 -0.63 -0.55 8.28 7.36 1ardA10 THR 110 HA 0.00 -0.09 -0.15 -0.75 4.39 3.41 1ardA10 THR 110 HB -0.01 -0.06 0.01 -0.04 4.32 4.21 1ardA10 THR 110 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.03 1ardA10 ARG 111 H -0.00 -0.02 -0.18 -0.55 8.46 7.70 1ardA10 ARG 111 HA -0.19 0.28 1.00 -0.75 4.34 4.68 1ardA10 ARG 111 HB2 -0.15 -0.15 0.04 -0.04 1.90 1.59 1ardA10 ARG 111 HB3 -0.74 0.03 -0.10 -0.04 1.80 0.95 1ardA10 ARG 111 HG2 -0.19 0.04 0.02 -0.04 1.67 1.50 1ardA10 ARG 111 HG3 -0.07 0.27 -0.14 -0.04 1.67 1.70 1ardA10 ARG 111 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1ardA10 ARG 111 HD3 -0.21 -0.07 -0.04 -0.04 3.22 2.86 1ardA10 ALA 112 H -0.26 0.22 0.16 -0.55 8.40 7.97 1ardA10 ALA 112 HA -0.05 0.43 1.01 -0.75 4.34 4.97 1ardA10 ALA 112 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1ardA10 PHE 113 H 0.21 0.48 0.25 -0.55 8.34 8.72 1ardA10 PHE 113 HA 0.06 0.21 0.90 -0.75 4.62 5.04 1ardA10 PHE 113 HB2 0.10 0.07 0.06 -0.04 3.15 3.34 1ardA10 PHE 113 HB3 0.10 -0.21 0.14 -0.04 3.06 3.05 1ardA10 PHE 113 HD2 0.08 -0.03 -0.07 -0.04 7.28 7.22 1ardA10 PHE 113 HE2 -0.19 -0.02 -0.08 -0.04 7.38 7.05 1ardA10 PHE 113 HZ -0.52 0.03 -0.09 -0.04 7.32 6.69 1ardA10 ALA 114 H 0.24 0.15 0.17 -0.55 8.40 8.42 1ardA10 ALA 114 HA 0.10 0.19 0.66 -0.75 4.34 4.54 1ardA10 ALA 114 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 1ardA10 ARG 115 H 0.02 0.08 -0.05 -0.55 8.46 7.95 1ardA10 ARG 115 HA -0.04 0.30 0.91 -0.75 4.34 4.75 1ardA10 ARG 115 HB2 -1.09 -0.10 -0.04 -0.04 1.90 0.64 1ardA10 ARG 115 HB3 -0.32 -0.04 0.09 -0.04 1.80 1.49 1ardA10 ARG 115 HG2 -0.14 0.25 -0.36 -0.04 1.67 1.38 1ardA10 ARG 115 HG3 -0.42 -0.05 -0.20 -0.04 1.67 0.97 1ardA10 ARG 115 HD2 -0.28 -0.02 -0.03 -0.04 3.22 2.85 1ardA10 ARG 115 HD3 -0.14 0.01 -0.00 -0.04 3.22 3.05 1ardA10 GLN 116 H -0.24 0.22 0.15 -0.55 8.47 8.05 1ardA10 GLN 116 HA -0.54 0.16 0.56 -0.75 4.36 3.78 1ardA10 GLN 116 HB2 -0.30 -0.00 0.14 -0.04 2.15 1.94 1ardA10 GLN 116 HB3 -0.58 0.05 0.06 -0.04 2.02 1.52 1ardA10 GLN 116 HG2 -1.45 0.07 0.04 -0.04 2.40 1.02 1ardA10 GLN 116 HG3 -0.78 -0.06 0.05 -0.04 2.39 1.56 1ardA10 GLN 116 HE21 0.08 0.05 0.03 -0.04 6.97 7.09 1ardA10 GLN 116 HE22 -0.06 0.02 0.03 -0.04 7.69 7.64 1ardA10 GLU 117 H -0.16 0.16 0.08 -0.55 8.60 8.13 1ardA10 GLU 117 HA -0.07 0.07 0.32 -0.75 4.29 3.86 1ardA10 GLU 117 HB2 0.04 0.10 -0.08 -0.04 2.09 2.10 1ardA10 GLU 117 HB3 -0.03 0.09 0.10 -0.04 1.99 2.10 1ardA10 GLU 117 HG2 -0.03 0.13 0.03 -0.04 2.34 2.43 1ardA10 GLU 117 HG3 -0.09 -0.03 0.13 -0.04 2.34 2.31 1ardA10 HIS 118 H -0.07 -0.01 -0.72 -0.55 8.41 7.06 1ardA10 HIS 118 HA -0.24 0.09 0.28 -0.75 4.63 4.00 1ardA10 HIS 118 HB2 -0.33 0.13 0.00 -0.04 3.26 3.03 1ardA10 HIS 118 HB3 -0.73 0.07 -0.04 -0.04 3.20 2.46 1ardA10 HIS 118 HD2 0.11 -0.02 0.03 -0.04 6.97 7.06 1ardA10 HIS 118 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.70 1ardA10 LEU 119 H -0.21 0.35 -0.10 -0.55 8.37 7.86 1ardA10 LEU 119 HA -0.22 0.06 0.42 -0.75 4.35 3.85 1ardA10 LEU 119 HB2 0.26 0.02 0.04 -0.04 1.64 1.92 1ardA10 LEU 119 HB3 -0.02 0.10 0.24 -0.04 1.64 1.92 1ardA10 LEU 119 HG 0.18 0.00 -0.13 -0.04 1.64 1.65 1ardA10 LEU 119 HD13 0.42 -0.02 -0.16 -0.04 0.93 1.12 1ardA10 LEU 119 HD23 0.25 -0.01 -0.13 -0.04 0.89 0.97 1ardA10 LYS 120 H -0.03 0.35 -0.05 -0.55 8.42 8.14 1ardA10 LYS 120 HA 0.12 0.02 0.35 -0.75 4.32 4.05 1ardA10 LYS 120 HB2 -0.04 -0.05 0.03 -0.04 1.87 1.77 1ardA10 LYS 120 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.79 1ardA10 LYS 120 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.33 1ardA10 LYS 120 HG3 -0.03 0.06 -0.16 -0.04 1.46 1.29 1ardA10 LYS 120 HD2 -0.11 -0.01 0.03 -0.04 1.69 1.56 1ardA10 LYS 120 HD3 -0.08 -0.03 -0.01 -0.04 1.68 1.52 1ardA10 LYS 120 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 1ardA10 LYS 120 HE3 -0.13 0.03 -0.04 -0.04 2.99 2.81 1ardA10 ARG 121 H -0.03 0.79 -0.01 -0.55 8.46 8.66 1ardA10 ARG 121 HA -0.02 -0.01 0.32 -0.75 4.34 3.89 1ardA10 ARG 121 HB2 -0.03 0.07 0.09 -0.04 1.90 1.99 1ardA10 ARG 121 HB3 -0.06 0.03 -0.05 -0.04 1.80 1.68 1ardA10 ARG 121 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.53 1ardA10 ARG 121 HG3 -0.04 0.02 0.07 -0.04 1.67 1.68 1ardA10 ARG 121 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1ardA10 ARG 121 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 1ardA10 HIS 122 H 0.01 0.27 -0.70 -0.55 8.41 7.45 1ardA10 HIS 122 HA -0.12 0.01 0.54 -0.75 4.63 4.31 1ardA10 HIS 122 HB2 -0.25 -0.05 0.12 -0.04 3.26 3.05 1ardA10 HIS 122 HB3 -0.21 0.09 0.41 -0.04 3.20 3.45 1ardA10 HIS 122 HD2 0.05 -0.06 -0.02 -0.04 6.97 6.89 1ardA10 HIS 122 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 1ardA10 TYR 123 H 0.17 0.79 0.17 -0.55 8.29 8.88 1ardA10 TYR 123 HA -0.18 -0.07 0.32 -0.75 4.56 3.87 1ardA10 TYR 123 HB2 0.01 0.19 0.25 -0.04 3.06 3.47 1ardA10 TYR 123 HB3 -0.01 0.01 -0.07 -0.04 2.98 2.87 1ardA10 TYR 123 HD2 0.10 0.01 -0.07 -0.04 7.15 7.16 1ardA10 TYR 123 HE2 0.08 -0.00 -0.01 -0.04 6.85 6.88 1ardA10 ARG 124 H -0.04 0.26 -1.03 -0.55 8.46 7.10 1ardA10 ARG 124 HA -0.00 0.05 0.38 -0.75 4.34 4.01 1ardA10 ARG 124 HB2 -0.03 -0.08 0.14 -0.04 1.90 1.88 1ardA10 ARG 124 HB3 -0.04 0.26 0.15 -0.04 1.80 2.13 1ardA10 ARG 124 HG2 -0.09 -0.01 -0.61 -0.04 1.67 0.91 1ardA10 ARG 124 HG3 -0.05 -0.11 -0.02 -0.04 1.67 1.45 1ardA10 ARG 124 HD2 -0.07 -0.08 0.13 -0.04 3.22 3.17 1ardA10 ARG 124 HD3 -0.14 0.12 0.36 -0.04 3.22 3.52 1ardA10 SER 125 H -0.38 0.92 -0.17 -0.55 8.46 8.29 1ardA10 SER 125 HA -0.12 0.08 0.58 -0.75 4.49 4.28 1ardA10 SER 125 HB2 -0.20 -0.06 0.17 -0.04 3.95 3.82 1ardA10 SER 125 HB3 -0.18 -0.04 0.11 -0.04 3.93 3.78 1ardA10 HIS 126 H -0.09 0.96 -0.36 -0.55 8.41 8.37 1ardA10 HIS 126 HA -0.05 0.14 0.91 -0.75 4.63 4.89 1ardA10 HIS 126 HB2 -0.01 0.12 0.16 -0.04 3.26 3.49 1ardA10 HIS 126 HB3 -0.03 -0.09 0.18 -0.04 3.20 3.22 1ardA10 HIS 126 HD2 -0.74 -0.08 -0.01 -0.04 6.97 6.09 1ardA10 HIS 126 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.65 1ardA10 THR 127 H 0.03 0.43 -0.12 -0.55 8.28 8.07 1ardA10 THR 127 HA 0.05 -0.03 0.36 -0.75 4.39 4.01 1ardA10 THR 127 HB 0.08 0.17 0.34 -0.04 4.32 4.87 1ardA10 THR 127 HG23 0.16 0.03 -0.28 -0.04 1.22 1.09 1ardA10 ASN 128 H 0.02 0.14 0.04 -0.55 8.53 8.18 1ardA10 ASN 128 HA 0.00 0.30 0.89 -0.75 4.76 5.19 1ardA10 ASN 128 HB2 -0.00 0.02 0.16 -0.04 2.88 3.02 1ardA10 ASN 128 HB3 0.00 0.03 0.06 -0.04 2.79 2.83 1ardA10 ASN 128 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1ardA10 ASN 128 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.68 1ardA10 GLU 129 H 0.01 0.13 -0.53 -0.55 8.60 7.67 1ardA10 GLU 129 HA 0.00 -0.03 0.29 -0.75 4.29 3.80 1ardA10 GLU 129 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 1ardA10 GLU 129 HB3 -0.01 0.00 -0.09 -0.04 1.99 1.85 1ardA10 GLU 129 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1ardA10 GLU 129 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 1ardA10 LYS 130 H -0.00 0.18 0.09 -0.55 8.42 8.14 1ardA10 LYS 130 HA -0.01 0.17 0.48 -0.75 4.32 4.20 1ardA10 LYS 130 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 1ardA10 LYS 130 HB3 -0.00 0.17 -0.05 -0.04 1.79 1.87 1ardA10 LYS 130 HG2 -0.00 0.33 -0.05 -0.04 1.46 1.70 1ardA10 LYS 130 HG3 -0.00 -0.10 0.06 -0.04 1.46 1.38 1ardA10 LYS 130 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1ardA10 LYS 130 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1ardA10 LYS 130 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1ardA10 LYS 130 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95