============================================================================= 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 2.955 -8.102 -3.217 -99.200 -91.000 PHE 12 1.000 4.783 -11.020 5.493 -99.200 -91.000 HIS 17 0.900 9.181 -13.337 2.570 -99.200 -91.000 HIS 21 0.900 1.256 -14.531 7.764 -99.200 -91.000 TYR 22 0.840 -4.221 -15.523 3.306 -99.200 -91.000 HIS 25 0.900 -3.273 -15.536 9.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA8 ARG 102 H -0.06 0.11 0.00 -0.55 8.46 7.97 1ardA8 ARG 102 HA -0.05 -0.06 0.14 -0.75 4.34 3.62 1ardA8 ARG 102 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1ardA8 ARG 102 HB3 -0.05 -0.05 0.05 -0.04 1.80 1.71 1ardA8 ARG 102 HG2 -0.02 0.06 -0.22 -0.04 1.67 1.44 1ardA8 ARG 102 HG3 -0.03 -0.01 -0.06 -0.04 1.67 1.53 1ardA8 ARG 102 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 1ardA8 ARG 102 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1ardA8 SER 103 H -0.06 0.09 0.02 -0.55 8.46 7.97 1ardA8 SER 103 HA -0.27 -0.04 0.34 -0.75 4.49 3.77 1ardA8 SER 103 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.98 1ardA8 SER 103 HB3 0.09 0.15 0.01 -0.04 3.93 4.14 1ardA8 PHE 104 H -0.93 0.02 0.17 -0.55 8.34 7.04 1ardA8 PHE 104 HA 0.07 0.00 0.39 -0.75 4.62 4.33 1ardA8 PHE 104 HB2 0.13 0.01 0.00 -0.04 3.15 3.25 1ardA8 PHE 104 HB3 0.12 -0.02 0.04 -0.04 3.06 3.16 1ardA8 PHE 104 HD2 0.05 0.08 -0.04 -0.04 7.28 7.33 1ardA8 PHE 104 HE2 0.02 0.05 -0.01 -0.04 7.38 7.40 1ardA8 PHE 104 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1ardA8 VAL 105 H 0.14 0.13 0.08 -0.55 8.24 8.05 1ardA8 VAL 105 HA 0.08 0.38 0.85 -0.75 4.13 4.69 1ardA8 VAL 105 HB 0.03 -0.07 -0.08 -0.04 2.12 1.97 1ardA8 VAL 105 HG13 -0.02 -0.02 -0.49 -0.04 0.97 0.40 1ardA8 VAL 105 HG23 0.00 0.02 -0.39 -0.04 0.95 0.54 1ardA8 CYS 106 H 0.12 1.07 0.23 -0.55 8.50 9.38 1ardA8 CYS 106 HA 0.16 0.05 0.43 -0.75 4.58 4.46 1ardA8 CYS 106 HB2 0.28 0.16 0.14 -0.04 2.97 3.51 1ardA8 CYS 106 HB3 0.14 -0.17 0.17 -0.04 2.97 3.07 1ardA8 GLU 107 H 0.09 0.28 0.40 -0.55 8.60 8.83 1ardA8 GLU 107 HA 0.02 0.08 0.26 -0.75 4.29 3.89 1ardA8 GLU 107 HB2 0.03 0.04 0.11 -0.04 2.09 2.22 1ardA8 GLU 107 HB3 0.06 0.05 0.18 -0.04 1.99 2.24 1ardA8 GLU 107 HG2 0.05 -0.19 0.03 -0.04 2.34 2.19 1ardA8 GLU 107 HG3 0.05 0.05 -0.13 -0.04 2.34 2.27 1ardA8 VAL 108 H -0.08 -0.11 -0.74 -0.55 8.24 6.76 1ardA8 VAL 108 HA -0.15 0.13 0.47 -0.75 4.13 3.83 1ardA8 VAL 108 HB -0.44 -0.14 0.09 -0.04 2.12 1.59 1ardA8 VAL 108 HG13 -1.00 0.03 -0.06 -0.04 0.97 -0.10 1ardA8 VAL 108 HG23 -0.37 0.01 -0.01 -0.04 0.95 0.54 1ardA8 CYS 109 H 0.06 0.00 0.01 -0.55 8.50 8.03 1ardA8 CYS 109 HA 0.01 0.23 0.71 -0.75 4.58 4.77 1ardA8 CYS 109 HB2 0.11 0.04 0.11 -0.04 2.97 3.19 1ardA8 CYS 109 HB3 0.25 0.01 0.02 -0.04 2.97 3.21 1ardA8 THR 110 H -0.00 0.20 -0.69 -0.55 8.28 7.24 1ardA8 THR 110 HA 0.00 -0.07 -0.12 -0.75 4.39 3.45 1ardA8 THR 110 HB -0.02 -0.07 -0.00 -0.04 4.32 4.19 1ardA8 THR 110 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1ardA8 ARG 111 H -0.00 0.01 -0.15 -0.55 8.46 7.77 1ardA8 ARG 111 HA -0.19 0.27 1.01 -0.75 4.34 4.68 1ardA8 ARG 111 HB2 -0.14 -0.15 0.02 -0.04 1.90 1.59 1ardA8 ARG 111 HB3 -0.66 0.05 -0.07 -0.04 1.80 1.08 1ardA8 ARG 111 HG2 -0.16 0.04 0.02 -0.04 1.67 1.52 1ardA8 ARG 111 HG3 -0.05 0.25 -0.18 -0.04 1.67 1.65 1ardA8 ARG 111 HD2 -0.13 -0.07 -0.04 -0.04 3.22 2.94 1ardA8 ARG 111 HD3 -0.12 -0.01 -0.02 -0.04 3.22 3.03 1ardA8 ALA 112 H -0.32 0.18 0.17 -0.55 8.40 7.89 1ardA8 ALA 112 HA -0.07 0.43 1.03 -0.75 4.34 4.98 1ardA8 ALA 112 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 1ardA8 PHE 113 H 0.16 0.52 0.20 -0.55 8.34 8.66 1ardA8 PHE 113 HA 0.05 0.16 0.74 -0.75 4.62 4.82 1ardA8 PHE 113 HB2 0.05 0.12 0.03 -0.04 3.15 3.31 1ardA8 PHE 113 HB3 0.03 -0.19 0.11 -0.04 3.06 2.98 1ardA8 PHE 113 HD2 0.10 -0.03 -0.10 -0.04 7.28 7.21 1ardA8 PHE 113 HE2 -0.16 -0.03 -0.10 -0.04 7.38 7.05 1ardA8 PHE 113 HZ -0.49 0.02 -0.10 -0.04 7.32 6.71 1ardA8 ALA 114 H 0.16 0.18 0.15 -0.55 8.40 8.34 1ardA8 ALA 114 HA 0.09 0.15 0.54 -0.75 4.34 4.37 1ardA8 ALA 114 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1ardA8 ARG 115 H -0.04 0.11 -0.38 -0.55 8.46 7.60 1ardA8 ARG 115 HA -0.17 0.25 0.73 -0.75 4.34 4.40 1ardA8 ARG 115 HB2 -0.71 -0.15 -0.07 -0.04 1.90 0.93 1ardA8 ARG 115 HB3 -0.28 -0.02 0.10 -0.04 1.80 1.56 1ardA8 ARG 115 HG2 -0.17 0.35 -0.43 -0.04 1.67 1.38 1ardA8 ARG 115 HG3 -0.49 -0.09 -0.34 -0.04 1.67 0.71 1ardA8 ARG 115 HD2 -0.24 0.02 -0.06 -0.04 3.22 2.89 1ardA8 ARG 115 HD3 -0.19 -0.04 -0.02 -0.04 3.22 2.93 1ardA8 GLN 116 H -0.49 0.21 0.15 -0.55 8.47 7.79 1ardA8 GLN 116 HA -0.64 0.17 0.54 -0.75 4.36 3.67 1ardA8 GLN 116 HB2 -1.47 0.07 0.12 -0.04 2.15 0.83 1ardA8 GLN 116 HB3 -0.41 0.01 0.12 -0.04 2.02 1.70 1ardA8 GLN 116 HG2 -0.17 0.00 -0.10 -0.04 2.40 2.09 1ardA8 GLN 116 HG3 -0.27 -0.03 0.08 -0.04 2.39 2.13 1ardA8 GLN 116 HE21 -0.06 0.01 0.03 -0.04 6.97 6.91 1ardA8 GLN 116 HE22 0.01 0.04 0.00 -0.04 7.69 7.71 1ardA8 GLU 117 H -0.20 0.13 0.02 -0.55 8.60 8.00 1ardA8 GLU 117 HA -0.07 0.07 0.33 -0.75 4.29 3.86 1ardA8 GLU 117 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 1ardA8 GLU 117 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 1ardA8 GLU 117 HG2 -0.10 -0.05 0.10 -0.04 2.34 2.25 1ardA8 GLU 117 HG3 -0.04 0.10 0.04 -0.04 2.34 2.40 1ardA8 HIS 118 H -0.06 0.03 -0.55 -0.55 8.41 7.29 1ardA8 HIS 118 HA -0.27 0.07 0.25 -0.75 4.63 3.93 1ardA8 HIS 118 HB2 -0.39 0.14 -0.00 -0.04 3.26 2.96 1ardA8 HIS 118 HB3 -1.02 0.08 -0.06 -0.04 3.20 2.15 1ardA8 HIS 118 HD2 -0.11 -0.09 -0.11 -0.04 6.97 6.61 1ardA8 HIS 118 HE1 0.03 0.05 -0.01 -0.04 7.75 7.77 1ardA8 LEU 119 H -0.18 0.26 -0.28 -0.55 8.37 7.63 1ardA8 LEU 119 HA -0.08 0.05 0.37 -0.75 4.35 3.93 1ardA8 LEU 119 HB2 0.29 0.03 0.01 -0.04 1.64 1.94 1ardA8 LEU 119 HB3 0.06 0.15 0.22 -0.04 1.64 2.02 1ardA8 LEU 119 HG 0.25 0.00 -0.13 -0.04 1.64 1.72 1ardA8 LEU 119 HD13 0.43 -0.03 -0.15 -0.04 0.93 1.14 1ardA8 LEU 119 HD23 0.30 -0.01 -0.12 -0.04 0.89 1.02 1ardA8 LYS 120 H 0.02 0.39 -0.01 -0.55 8.42 8.26 1ardA8 LYS 120 HA 0.14 0.00 0.35 -0.75 4.32 4.05 1ardA8 LYS 120 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1ardA8 LYS 120 HB3 -0.02 0.00 0.15 -0.04 1.79 1.89 1ardA8 LYS 120 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1ardA8 LYS 120 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.24 1ardA8 LYS 120 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.57 1ardA8 LYS 120 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1ardA8 LYS 120 HE2 -0.09 0.02 -0.04 -0.04 2.99 2.84 1ardA8 LYS 120 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 1ardA8 ARG 121 H -0.02 0.66 0.00 -0.55 8.46 8.55 1ardA8 ARG 121 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 1ardA8 ARG 121 HB2 -0.04 -0.05 0.05 -0.04 1.90 1.82 1ardA8 ARG 121 HB3 -0.08 0.07 -0.01 -0.04 1.80 1.74 1ardA8 ARG 121 HG2 -0.04 -0.04 0.09 -0.04 1.67 1.65 1ardA8 ARG 121 HG3 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1ardA8 ARG 121 HD2 -0.10 -0.00 -0.12 -0.04 3.22 2.95 1ardA8 ARG 121 HD3 -0.06 0.02 -0.20 -0.04 3.22 2.94 1ardA8 HIS 122 H 0.01 0.41 -0.55 -0.55 8.41 7.73 1ardA8 HIS 122 HA -0.12 -0.01 0.49 -0.75 4.63 4.23 1ardA8 HIS 122 HB2 -0.25 -0.07 0.09 -0.04 3.26 3.00 1ardA8 HIS 122 HB3 -0.19 0.09 0.38 -0.04 3.20 3.44 1ardA8 HIS 122 HD2 0.05 -0.06 -0.02 -0.04 6.97 6.89 1ardA8 HIS 122 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.68 1ardA8 TYR 123 H 0.18 0.94 0.19 -0.55 8.29 9.05 1ardA8 TYR 123 HA -0.14 -0.07 0.32 -0.75 4.56 3.91 1ardA8 TYR 123 HB2 0.02 0.20 0.24 -0.04 3.06 3.48 1ardA8 TYR 123 HB3 -0.01 -0.01 -0.07 -0.04 2.98 2.86 1ardA8 TYR 123 HD2 0.11 -0.01 -0.09 -0.04 7.15 7.11 1ardA8 TYR 123 HE2 0.09 -0.00 -0.02 -0.04 6.85 6.87 1ardA8 ARG 124 H -0.01 0.34 -0.80 -0.55 8.46 7.43 1ardA8 ARG 124 HA 0.01 0.07 0.26 -0.75 4.34 3.92 1ardA8 ARG 124 HB2 -0.03 -0.18 0.24 -0.04 1.90 1.89 1ardA8 ARG 124 HB3 -0.04 0.31 0.18 -0.04 1.80 2.22 1ardA8 ARG 124 HG2 -0.06 -0.02 -0.44 -0.04 1.67 1.10 1ardA8 ARG 124 HG3 -0.05 -0.18 0.04 -0.04 1.67 1.44 1ardA8 ARG 124 HD2 -0.13 0.25 0.26 -0.04 3.22 3.55 1ardA8 ARG 124 HD3 -0.15 -0.06 -0.05 -0.04 3.22 2.92 1ardA8 SER 125 H -0.36 1.13 -0.25 -0.55 8.46 8.44 1ardA8 SER 125 HA -0.13 0.08 0.58 -0.75 4.49 4.27 1ardA8 SER 125 HB2 -0.24 -0.06 0.16 -0.04 3.95 3.76 1ardA8 SER 125 HB3 -0.18 -0.06 0.11 -0.04 3.93 3.75 1ardA8 HIS 126 H -0.09 0.89 -0.27 -0.55 8.41 8.40 1ardA8 HIS 126 HA -0.05 0.15 0.93 -0.75 4.63 4.91 1ardA8 HIS 126 HB2 -0.03 0.09 0.12 -0.04 3.26 3.41 1ardA8 HIS 126 HB3 -0.04 -0.09 0.10 -0.04 3.20 3.14 1ardA8 HIS 126 HD2 -0.66 -0.09 -0.02 -0.04 6.97 6.16 1ardA8 HIS 126 HE1 0.01 0.03 -0.08 -0.04 7.75 7.66 1ardA8 THR 127 H 0.05 0.28 -0.17 -0.55 8.28 7.89 1ardA8 THR 127 HA 0.05 0.08 0.42 -0.75 4.39 4.19 1ardA8 THR 127 HB 0.12 0.13 -0.24 -0.04 4.32 4.30 1ardA8 THR 127 HG23 0.09 0.03 -0.10 -0.04 1.22 1.21 1ardA8 ASN 128 H 0.03 0.07 0.09 -0.55 8.53 8.17 1ardA8 ASN 128 HA 0.01 -0.01 0.34 -0.75 4.76 4.35 1ardA8 ASN 128 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.90 1ardA8 ASN 128 HB3 -0.00 0.04 -0.01 -0.04 2.79 2.77 1ardA8 ASN 128 HD21 0.00 0.04 0.05 -0.04 7.03 7.09 1ardA8 ASN 128 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 1ardA8 GLU 129 H -0.00 0.05 0.21 -0.55 8.60 8.31 1ardA8 GLU 129 HA -0.02 0.21 0.81 -0.75 4.29 4.54 1ardA8 GLU 129 HB2 -0.01 -0.07 0.23 -0.04 2.09 2.20 1ardA8 GLU 129 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.95 1ardA8 GLU 129 HG2 -0.02 0.44 0.11 -0.04 2.34 2.83 1ardA8 GLU 129 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 1ardA8 LYS 130 H -0.02 0.21 0.12 -0.55 8.42 8.17 1ardA8 LYS 130 HA -0.01 0.21 0.64 -0.75 4.32 4.40 1ardA8 LYS 130 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.83 1ardA8 LYS 130 HB3 -0.01 0.04 -0.23 -0.04 1.79 1.54 1ardA8 LYS 130 HG2 -0.02 0.08 0.05 -0.04 1.46 1.53 1ardA8 LYS 130 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.37 1ardA8 LYS 130 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.52 1ardA8 LYS 130 HD3 -0.01 -0.02 -0.24 -0.04 1.68 1.37 1ardA8 LYS 130 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1ardA8 LYS 130 HE3 -0.01 0.10 -0.03 -0.04 2.99 3.01