============================================================================= 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 2.700 -8.273 -3.172 -99.200 -91.000 PHE 12 1.000 4.721 -10.952 5.540 -99.200 -91.000 HIS 17 0.900 9.288 -13.397 2.479 -99.200 -91.000 HIS 21 0.900 1.280 -14.287 7.899 -99.200 -91.000 TYR 22 0.840 -4.011 -15.078 3.873 -99.200 -91.000 HIS 25 0.900 -2.995 -15.400 9.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA1 ARG 102 H -0.04 0.12 0.08 -0.55 8.46 8.07 1ardA1 ARG 102 HA -0.07 -0.05 0.11 -0.75 4.34 3.58 1ardA1 ARG 102 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 1ardA1 ARG 102 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.75 1ardA1 ARG 102 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.50 1ardA1 ARG 102 HG3 -0.04 -0.00 -0.35 -0.04 1.67 1.23 1ardA1 ARG 102 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1ardA1 ARG 102 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1ardA1 SER 103 H -0.07 0.23 0.03 -0.55 8.46 8.11 1ardA1 SER 103 HA -0.26 0.11 0.78 -0.75 4.49 4.35 1ardA1 SER 103 HB2 -0.03 -0.09 -0.10 -0.04 3.95 3.69 1ardA1 SER 103 HB3 0.04 0.15 -0.04 -0.04 3.93 4.04 1ardA1 PHE 104 H -0.77 0.10 0.07 -0.55 8.34 7.19 1ardA1 PHE 104 HA 0.06 -0.00 0.33 -0.75 4.62 4.25 1ardA1 PHE 104 HB2 0.12 0.01 -0.02 -0.04 3.15 3.23 1ardA1 PHE 104 HB3 0.12 -0.01 0.01 -0.04 3.06 3.14 1ardA1 PHE 104 HD2 0.05 0.08 -0.06 -0.04 7.28 7.31 1ardA1 PHE 104 HE2 0.02 0.05 -0.00 -0.04 7.38 7.40 1ardA1 PHE 104 HZ 0.01 0.03 0.02 -0.04 7.32 7.34 1ardA1 VAL 105 H 0.19 0.14 0.12 -0.55 8.24 8.14 1ardA1 VAL 105 HA 0.07 0.38 0.76 -0.75 4.13 4.59 1ardA1 VAL 105 HB 0.04 -0.07 -0.05 -0.04 2.12 2.00 1ardA1 VAL 105 HG13 -0.02 -0.04 -0.53 -0.04 0.97 0.35 1ardA1 VAL 105 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 1ardA1 CYS 106 H 0.08 1.06 0.24 -0.55 8.50 9.34 1ardA1 CYS 106 HA 0.14 0.06 0.47 -0.75 4.58 4.50 1ardA1 CYS 106 HB2 0.20 0.17 0.17 -0.04 2.97 3.47 1ardA1 CYS 106 HB3 0.10 -0.30 0.25 -0.04 2.97 2.98 1ardA1 GLU 107 H 0.14 0.24 0.36 -0.55 8.60 8.80 1ardA1 GLU 107 HA 0.05 0.10 0.27 -0.75 4.29 3.96 1ardA1 GLU 107 HB2 0.13 -0.02 0.06 -0.04 2.09 2.22 1ardA1 GLU 107 HB3 0.07 0.04 0.14 -0.04 1.99 2.20 1ardA1 GLU 107 HG2 0.15 -0.01 0.20 -0.04 2.34 2.64 1ardA1 GLU 107 HG3 0.10 -0.01 0.08 -0.04 2.34 2.47 1ardA1 VAL 108 H -0.03 -0.19 -0.98 -0.55 8.24 6.49 1ardA1 VAL 108 HA -0.09 0.20 0.63 -0.75 4.13 4.12 1ardA1 VAL 108 HB -0.36 -0.16 0.12 -0.04 2.12 1.68 1ardA1 VAL 108 HG13 -0.86 0.03 -0.05 -0.04 0.97 0.05 1ardA1 VAL 108 HG23 -0.16 0.02 -0.04 -0.04 0.95 0.73 1ardA1 CYS 109 H 0.09 -0.01 0.09 -0.55 8.50 8.12 1ardA1 CYS 109 HA 0.02 0.24 0.70 -0.75 4.58 4.78 1ardA1 CYS 109 HB2 0.10 0.05 0.13 -0.04 2.97 3.21 1ardA1 CYS 109 HB3 0.23 0.02 0.06 -0.04 2.97 3.23 1ardA1 THR 110 H 0.02 0.44 -0.31 -0.55 8.28 7.88 1ardA1 THR 110 HA 0.01 -0.01 -0.04 -0.75 4.39 3.59 1ardA1 THR 110 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 1ardA1 THR 110 HG23 -0.00 0.02 -0.29 -0.04 1.22 0.91 1ardA1 ARG 111 H -0.02 -0.04 -0.12 -0.55 8.46 7.73 1ardA1 ARG 111 HA -0.21 0.26 0.80 -0.75 4.34 4.44 1ardA1 ARG 111 HB2 -0.20 -0.14 0.06 -0.04 1.90 1.58 1ardA1 ARG 111 HB3 -0.81 0.04 -0.11 -0.04 1.80 0.88 1ardA1 ARG 111 HG2 -0.21 0.05 0.01 -0.04 1.67 1.48 1ardA1 ARG 111 HG3 -0.08 0.13 -0.14 -0.04 1.67 1.54 1ardA1 ARG 111 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.03 1ardA1 ARG 111 HD3 -0.15 -0.01 -0.03 -0.04 3.22 2.98 1ardA1 ALA 112 H -0.32 0.21 0.20 -0.55 8.40 7.94 1ardA1 ALA 112 HA -0.08 0.39 1.08 -0.75 4.34 4.97 1ardA1 ALA 112 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 1ardA1 PHE 113 H 0.18 0.46 0.14 -0.55 8.34 8.58 1ardA1 PHE 113 HA 0.05 0.20 0.89 -0.75 4.62 5.01 1ardA1 PHE 113 HB2 0.06 0.06 0.01 -0.04 3.15 3.24 1ardA1 PHE 113 HB3 0.06 -0.18 0.10 -0.04 3.06 3.00 1ardA1 PHE 113 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.18 1ardA1 PHE 113 HE2 -0.22 -0.01 -0.09 -0.04 7.38 7.01 1ardA1 PHE 113 HZ -0.54 0.03 -0.10 -0.04 7.32 6.68 1ardA1 ALA 114 H 0.19 0.15 0.16 -0.55 8.40 8.35 1ardA1 ALA 114 HA 0.10 0.17 0.57 -0.75 4.34 4.43 1ardA1 ALA 114 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1ardA1 ARG 115 H -0.06 0.06 -0.09 -0.55 8.46 7.81 1ardA1 ARG 115 HA -0.08 0.32 0.98 -0.75 4.34 4.80 1ardA1 ARG 115 HB2 -0.88 -0.14 -0.02 -0.04 1.90 0.81 1ardA1 ARG 115 HB3 -0.28 -0.01 0.10 -0.04 1.80 1.56 1ardA1 ARG 115 HG2 -0.29 -0.15 -0.33 -0.04 1.67 0.86 1ardA1 ARG 115 HG3 -0.53 0.05 -0.05 -0.04 1.67 1.10 1ardA1 ARG 115 HD2 -0.10 0.02 -0.03 -0.04 3.22 3.08 1ardA1 ARG 115 HD3 -0.09 0.03 0.01 -0.04 3.22 3.13 1ardA1 GLN 116 H -0.31 0.23 0.15 -0.55 8.47 7.99 1ardA1 GLN 116 HA -0.65 0.15 0.51 -0.75 4.36 3.62 1ardA1 GLN 116 HB2 -0.33 0.03 0.06 -0.04 2.15 1.87 1ardA1 GLN 116 HB3 -0.74 0.05 0.08 -0.04 2.02 1.38 1ardA1 GLN 116 HG2 -0.82 0.09 0.05 -0.04 2.40 1.67 1ardA1 GLN 116 HG3 -1.06 -0.02 0.06 -0.04 2.39 1.33 1ardA1 GLN 116 HE21 0.03 0.04 0.04 -0.04 6.97 7.04 1ardA1 GLN 116 HE22 -0.01 0.04 0.05 -0.04 7.69 7.73 1ardA1 GLU 117 H -0.18 0.13 0.02 -0.55 8.60 8.03 1ardA1 GLU 117 HA -0.07 0.08 0.33 -0.75 4.29 3.87 1ardA1 GLU 117 HB2 0.03 0.02 -0.01 -0.04 2.09 2.09 1ardA1 GLU 117 HB3 -0.01 0.09 0.04 -0.04 1.99 2.06 1ardA1 GLU 117 HG2 -0.09 -0.05 0.09 -0.04 2.34 2.26 1ardA1 GLU 117 HG3 -0.03 0.11 0.04 -0.04 2.34 2.42 1ardA1 HIS 118 H -0.08 0.03 -0.54 -0.55 8.41 7.27 1ardA1 HIS 118 HA -0.26 0.08 0.27 -0.75 4.63 3.97 1ardA1 HIS 118 HB2 -0.37 0.13 0.02 -0.04 3.26 3.00 1ardA1 HIS 118 HB3 -0.81 0.07 -0.04 -0.04 3.20 2.37 1ardA1 HIS 118 HD2 -0.10 -0.08 -0.11 -0.04 6.97 6.63 1ardA1 HIS 118 HE1 0.03 0.05 -0.00 -0.04 7.75 7.79 1ardA1 LEU 119 H -0.22 0.25 -0.25 -0.55 8.37 7.60 1ardA1 LEU 119 HA -0.22 0.04 0.38 -0.75 4.35 3.79 1ardA1 LEU 119 HB2 0.26 0.00 0.02 -0.04 1.64 1.88 1ardA1 LEU 119 HB3 -0.02 0.12 0.21 -0.04 1.64 1.91 1ardA1 LEU 119 HG 0.19 0.02 -0.12 -0.04 1.64 1.69 1ardA1 LEU 119 HD13 0.34 -0.02 -0.18 -0.04 0.93 1.03 1ardA1 LEU 119 HD23 0.26 -0.01 -0.13 -0.04 0.89 0.98 1ardA1 LYS 120 H -0.02 0.47 0.00 -0.55 8.42 8.32 1ardA1 LYS 120 HA 0.15 0.01 0.35 -0.75 4.32 4.08 1ardA1 LYS 120 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1ardA1 LYS 120 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 1ardA1 LYS 120 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1ardA1 LYS 120 HG3 -0.00 0.04 -0.17 -0.04 1.46 1.29 1ardA1 LYS 120 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.66 1ardA1 LYS 120 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 1ardA1 LYS 120 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1ardA1 LYS 120 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 1ardA1 ARG 121 H -0.03 0.68 0.00 -0.55 8.46 8.57 1ardA1 ARG 121 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 1ardA1 ARG 121 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 1ardA1 ARG 121 HB3 -0.08 0.06 -0.03 -0.04 1.80 1.71 1ardA1 ARG 121 HG2 -0.05 -0.03 -0.03 -0.04 1.67 1.52 1ardA1 ARG 121 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.58 1ardA1 ARG 121 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 1ardA1 ARG 121 HD3 -0.02 0.00 0.05 -0.04 3.22 3.20 1ardA1 HIS 122 H -0.03 0.45 -0.47 -0.55 8.41 7.82 1ardA1 HIS 122 HA -0.15 -0.03 0.42 -0.75 4.63 4.12 1ardA1 HIS 122 HB2 -0.32 -0.06 0.11 -0.04 3.26 2.96 1ardA1 HIS 122 HB3 -0.24 0.09 0.38 -0.04 3.20 3.39 1ardA1 HIS 122 HD2 -0.10 -0.05 -0.03 -0.04 6.97 6.75 1ardA1 HIS 122 HE1 -0.03 0.03 0.00 -0.04 7.75 7.71 1ardA1 TYR 123 H 0.13 0.71 0.03 -0.55 8.29 8.60 1ardA1 TYR 123 HA -0.19 -0.09 0.43 -0.75 4.56 3.95 1ardA1 TYR 123 HB2 0.02 0.24 0.27 -0.04 3.06 3.54 1ardA1 TYR 123 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.89 1ardA1 TYR 123 HD2 0.12 -0.00 -0.07 -0.04 7.15 7.16 1ardA1 TYR 123 HE2 0.09 0.00 -0.02 -0.04 6.85 6.88 1ardA1 ARG 124 H 0.04 0.43 -0.20 -0.55 8.46 8.17 1ardA1 ARG 124 HA 0.02 -0.07 0.16 -0.75 4.34 3.69 1ardA1 ARG 124 HB2 -0.01 -0.10 0.01 -0.04 1.90 1.75 1ardA1 ARG 124 HB3 -0.02 0.18 0.16 -0.04 1.80 2.08 1ardA1 ARG 124 HG2 -0.04 -0.08 -0.04 -0.04 1.67 1.46 1ardA1 ARG 124 HG3 -0.07 -0.05 -0.11 -0.04 1.67 1.39 1ardA1 ARG 124 HD2 -0.04 0.05 -0.71 -0.04 3.22 2.48 1ardA1 ARG 124 HD3 -0.02 -0.05 -0.25 -0.04 3.22 2.86 1ardA1 SER 125 H -0.17 0.29 -0.61 -0.55 8.46 7.43 1ardA1 SER 125 HA -0.05 0.08 0.52 -0.75 4.49 4.28 1ardA1 SER 125 HB2 -0.14 -0.05 0.01 -0.04 3.95 3.73 1ardA1 SER 125 HB3 -0.12 -0.07 0.09 -0.04 3.93 3.80 1ardA1 HIS 126 H -0.32 0.13 0.16 -0.55 8.41 7.84 1ardA1 HIS 126 HA -0.04 -0.05 0.37 -0.75 4.63 4.16 1ardA1 HIS 126 HB2 0.12 0.04 0.19 -0.04 3.26 3.57 1ardA1 HIS 126 HB3 0.08 -0.07 0.07 -0.04 3.20 3.24 1ardA1 HIS 126 HD2 -0.83 -0.08 0.02 -0.04 6.97 6.04 1ardA1 HIS 126 HE1 -0.00 0.02 -0.00 -0.04 7.75 7.72 1ardA1 THR 127 H 0.09 0.33 -1.07 -0.55 8.28 7.07 1ardA1 THR 127 HA 0.05 0.11 0.58 -0.75 4.39 4.38 1ardA1 THR 127 HB 0.10 0.07 -0.24 -0.04 4.32 4.21 1ardA1 THR 127 HG23 0.06 0.03 -0.08 -0.04 1.22 1.19 1ardA1 ASN 128 H 0.02 -0.03 0.09 -0.55 8.53 8.07 1ardA1 ASN 128 HA 0.00 0.28 0.54 -0.75 4.76 4.83 1ardA1 ASN 128 HB2 0.01 -0.06 -0.12 -0.04 2.88 2.67 1ardA1 ASN 128 HB3 0.00 -0.07 0.21 -0.04 2.79 2.89 1ardA1 ASN 128 HD21 -0.00 -0.09 0.09 -0.04 7.03 6.98 1ardA1 ASN 128 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.72 1ardA1 GLU 129 H 0.00 0.11 0.06 -0.55 8.60 8.24 1ardA1 GLU 129 HA -0.01 0.17 0.83 -0.75 4.29 4.52 1ardA1 GLU 129 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 1ardA1 GLU 129 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.95 1ardA1 GLU 129 HG2 -0.01 -0.11 -0.03 -0.04 2.34 2.15 1ardA1 GLU 129 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 1ardA1 LYS 130 H -0.01 0.25 0.07 -0.55 8.42 8.17 1ardA1 LYS 130 HA -0.02 0.20 0.60 -0.75 4.32 4.35 1ardA1 LYS 130 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.83 1ardA1 LYS 130 HB3 -0.01 0.07 -0.21 -0.04 1.79 1.60 1ardA1 LYS 130 HG2 -0.01 0.05 -0.09 -0.04 1.46 1.36 1ardA1 LYS 130 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.42 1ardA1 LYS 130 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1ardA1 LYS 130 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1ardA1 LYS 130 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1ardA1 LYS 130 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95