============================================================================= 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 3.077 -8.143 -3.238 -99.200 -91.000 PHE 12 1.000 4.674 -11.366 5.454 -99.200 -91.000 TYR 17 0.840 9.820 -14.310 2.893 -99.200 -91.000 HIS 21 0.900 1.378 -14.180 7.749 -99.200 -91.000 TYR 22 0.840 -4.108 -15.076 3.449 -99.200 -91.000 HIS 25 0.900 -3.125 -15.451 9.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arfA1 ARG 102 H -0.15 0.13 0.13 -0.55 8.46 8.03 1arfA1 ARG 102 HA -0.11 -0.11 0.20 -0.75 4.34 3.57 1arfA1 ARG 102 HB2 -0.10 -0.04 0.06 -0.04 1.90 1.78 1arfA1 ARG 102 HB3 -0.19 -0.00 0.04 -0.04 1.80 1.60 1arfA1 ARG 102 HG2 -0.20 0.20 -0.20 -0.04 1.67 1.43 1arfA1 ARG 102 HG3 -0.12 -0.19 0.04 -0.04 1.67 1.36 1arfA1 ARG 102 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.05 1arfA1 ARG 102 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 1arfA1 SER 103 H -0.13 0.05 0.05 -0.55 8.46 7.89 1arfA1 SER 103 HA -0.07 0.10 0.31 -0.75 4.49 4.07 1arfA1 SER 103 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.83 1arfA1 SER 103 HB3 0.06 0.01 0.15 -0.04 3.93 4.10 1arfA1 PHE 104 H 0.24 0.26 0.10 -0.55 8.34 8.38 1arfA1 PHE 104 HA 0.07 0.20 0.82 -0.75 4.62 4.95 1arfA1 PHE 104 HB2 0.14 -0.09 -0.07 -0.04 3.15 3.09 1arfA1 PHE 104 HB3 0.11 0.02 -0.07 -0.04 3.06 3.08 1arfA1 PHE 104 HD2 0.07 0.00 -0.14 -0.04 7.28 7.17 1arfA1 PHE 104 HE2 0.04 0.02 -0.03 -0.04 7.38 7.36 1arfA1 PHE 104 HZ 0.03 -0.00 0.01 -0.04 7.32 7.31 1arfA1 VAL 105 H 0.12 0.25 0.06 -0.55 8.24 8.11 1arfA1 VAL 105 HA 0.07 0.32 0.90 -0.75 4.13 4.66 1arfA1 VAL 105 HB 0.03 -0.01 -0.18 -0.04 2.12 1.92 1arfA1 VAL 105 HG13 -0.03 -0.05 -0.70 -0.04 0.97 0.15 1arfA1 VAL 105 HG23 0.01 -0.01 -0.34 -0.04 0.95 0.56 1arfA1 CYS 106 H 0.02 1.07 0.10 -0.55 8.50 9.14 1arfA1 CYS 106 HA 0.05 0.12 0.59 -0.75 4.58 4.58 1arfA1 CYS 106 HB2 0.09 0.12 0.06 -0.04 2.97 3.19 1arfA1 CYS 106 HB3 0.04 -0.14 0.17 -0.04 2.97 3.00 1arfA1 GLU 107 H 0.07 0.29 0.19 -0.55 8.60 8.60 1arfA1 GLU 107 HA 0.02 0.08 0.24 -0.75 4.29 3.88 1arfA1 GLU 107 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1arfA1 GLU 107 HB3 0.07 0.03 0.11 -0.04 1.99 2.17 1arfA1 GLU 107 HG2 0.15 -0.17 0.07 -0.04 2.34 2.35 1arfA1 GLU 107 HG3 0.14 0.06 -0.12 -0.04 2.34 2.38 1arfA1 VAL 108 H -0.08 -0.14 -0.91 -0.55 8.24 6.55 1arfA1 VAL 108 HA -0.12 0.20 0.61 -0.75 4.13 4.06 1arfA1 VAL 108 HB -0.38 -0.14 0.10 -0.04 2.12 1.66 1arfA1 VAL 108 HG13 -1.05 0.03 -0.05 -0.04 0.97 -0.14 1arfA1 VAL 108 HG23 -0.27 0.01 -0.04 -0.04 0.95 0.61 1arfA1 CYS 109 H 0.10 0.01 0.05 -0.55 8.50 8.11 1arfA1 CYS 109 HA 0.03 0.26 0.74 -0.75 4.58 4.86 1arfA1 CYS 109 HB2 0.10 0.04 0.17 -0.04 2.97 3.24 1arfA1 CYS 109 HB3 0.27 0.05 0.04 -0.04 2.97 3.28 1arfA1 THR 110 H -0.00 0.23 -0.54 -0.55 8.28 7.42 1arfA1 THR 110 HA -0.01 -0.02 0.00 -0.75 4.39 3.61 1arfA1 THR 110 HB -0.02 -0.06 0.06 -0.04 4.32 4.26 1arfA1 THR 110 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.05 1arfA1 ARG 111 H -0.04 -0.12 -0.84 -0.55 8.46 6.91 1arfA1 ARG 111 HA -0.16 0.17 0.67 -0.75 4.34 4.26 1arfA1 ARG 111 HB2 -0.25 -0.15 0.05 -0.04 1.90 1.51 1arfA1 ARG 111 HB3 -0.59 0.06 -0.05 -0.04 1.80 1.17 1arfA1 ARG 111 HG2 -0.13 0.05 0.04 -0.04 1.67 1.59 1arfA1 ARG 111 HG3 -0.04 0.08 0.05 -0.04 1.67 1.72 1arfA1 ARG 111 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1arfA1 ARG 111 HD3 -0.19 -0.05 0.00 -0.04 3.22 2.94 1arfA1 ALA 112 H -0.23 0.19 0.22 -0.55 8.40 8.03 1arfA1 ALA 112 HA -0.03 0.26 1.03 -0.75 4.34 4.84 1arfA1 ALA 112 HB3 -0.05 -0.00 -0.01 -0.04 1.41 1.31 1arfA1 PHE 113 H 0.21 0.58 0.34 -0.55 8.34 8.92 1arfA1 PHE 113 HA -0.01 0.23 0.90 -0.75 4.62 4.98 1arfA1 PHE 113 HB2 0.08 0.07 -0.00 -0.04 3.15 3.25 1arfA1 PHE 113 HB3 0.09 -0.22 0.15 -0.04 3.06 3.04 1arfA1 PHE 113 HD2 -0.10 -0.02 -0.09 -0.04 7.28 7.03 1arfA1 PHE 113 HE2 -0.41 -0.01 -0.08 -0.04 7.38 6.83 1arfA1 PHE 113 HZ -0.50 0.03 -0.07 -0.04 7.32 6.73 1arfA1 ALA 114 H 0.27 0.15 0.19 -0.55 8.40 8.46 1arfA1 ALA 114 HA 0.16 0.19 0.69 -0.75 4.34 4.62 1arfA1 ALA 114 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 1arfA1 ARG 115 H 0.26 0.11 -0.01 -0.55 8.46 8.26 1arfA1 ARG 115 HA -0.08 0.27 0.67 -0.75 4.34 4.45 1arfA1 ARG 115 HB2 -0.08 -0.16 -0.00 -0.04 1.90 1.62 1arfA1 ARG 115 HB3 -0.13 0.02 0.12 -0.04 1.80 1.77 1arfA1 ARG 115 HG2 0.05 0.24 -0.15 -0.04 1.67 1.78 1arfA1 ARG 115 HG3 0.17 -0.22 -0.74 -0.04 1.67 0.83 1arfA1 ARG 115 HD2 0.11 -0.03 -0.05 -0.04 3.22 3.21 1arfA1 ARG 115 HD3 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1arfA1 GLN 116 H -0.78 0.28 0.12 -0.55 8.47 7.55 1arfA1 GLN 116 HA -0.43 0.12 0.38 -0.75 4.36 3.68 1arfA1 GLN 116 HB2 -1.56 0.12 0.10 -0.04 2.15 0.76 1arfA1 GLN 116 HB3 -0.46 0.02 0.08 -0.04 2.02 1.63 1arfA1 GLN 116 HG2 -0.12 -0.08 -0.07 -0.04 2.40 2.09 1arfA1 GLN 116 HG3 -0.04 0.01 0.05 -0.04 2.39 2.37 1arfA1 GLN 116 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 1arfA1 GLN 116 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 1arfA1 GLU 117 H -0.27 0.10 -0.19 -0.55 8.60 7.69 1arfA1 GLU 117 HA -0.17 0.11 0.33 -0.75 4.29 3.80 1arfA1 GLU 117 HB2 -0.22 0.08 0.08 -0.04 2.09 1.99 1arfA1 GLU 117 HB3 -0.33 -0.06 0.07 -0.04 1.99 1.63 1arfA1 GLU 117 HG2 -0.40 0.06 -0.05 -0.04 2.34 1.90 1arfA1 GLU 117 HG3 -0.52 0.02 -0.36 -0.04 2.34 1.44 1arfA1 TYR 118 H -0.30 0.11 -0.18 -0.55 8.29 7.37 1arfA1 TYR 118 HA -0.24 0.07 0.32 -0.75 4.56 3.96 1arfA1 TYR 118 HB2 -0.40 0.07 0.09 -0.04 3.06 2.78 1arfA1 TYR 118 HB3 -0.82 0.06 -0.02 -0.04 2.98 2.16 1arfA1 TYR 118 HD2 -0.06 -0.05 0.05 -0.04 7.15 7.05 1arfA1 TYR 118 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.84 1arfA1 LEU 119 H -0.28 0.16 -0.66 -0.55 8.37 7.04 1arfA1 LEU 119 HA -0.40 0.05 0.43 -0.75 4.35 3.67 1arfA1 LEU 119 HB2 0.10 -0.00 -0.05 -0.04 1.64 1.65 1arfA1 LEU 119 HB3 -0.05 0.09 0.21 -0.04 1.64 1.85 1arfA1 LEU 119 HG 0.20 0.03 -0.16 -0.04 1.64 1.67 1arfA1 LEU 119 HD13 0.18 -0.03 -0.14 -0.04 0.93 0.90 1arfA1 LEU 119 HD23 0.27 -0.00 -0.23 -0.04 0.89 0.89 1arfA1 LYS 120 H -0.04 0.73 0.17 -0.55 8.42 8.73 1arfA1 LYS 120 HA 0.17 0.00 0.34 -0.75 4.32 4.08 1arfA1 LYS 120 HB2 -0.04 0.03 0.11 -0.04 1.87 1.93 1arfA1 LYS 120 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 1arfA1 LYS 120 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 1arfA1 LYS 120 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1arfA1 LYS 120 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 1arfA1 LYS 120 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1arfA1 LYS 120 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1arfA1 LYS 120 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.91 1arfA1 ARG 121 H -0.05 0.59 -0.20 -0.55 8.46 8.25 1arfA1 ARG 121 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1arfA1 ARG 121 HB2 -0.06 0.09 0.05 -0.04 1.90 1.94 1arfA1 ARG 121 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.72 1arfA1 ARG 121 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 1arfA1 ARG 121 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1arfA1 ARG 121 HD2 -0.03 -0.00 -0.06 -0.04 3.22 3.09 1arfA1 ARG 121 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1arfA1 HIS 122 H -0.00 0.60 -0.11 -0.55 8.41 8.36 1arfA1 HIS 122 HA -0.06 -0.03 0.38 -0.75 4.63 4.16 1arfA1 HIS 122 HB2 -0.17 -0.05 0.17 -0.04 3.26 3.17 1arfA1 HIS 122 HB3 -0.26 0.06 0.38 -0.04 3.20 3.34 1arfA1 HIS 122 HD2 -0.05 0.00 -0.19 -0.04 6.97 6.69 1arfA1 HIS 122 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 1arfA1 TYR 123 H 0.21 0.67 -0.47 -0.55 8.29 8.15 1arfA1 TYR 123 HA 0.08 -0.05 0.39 -0.75 4.56 4.23 1arfA1 TYR 123 HB2 0.07 0.22 0.14 -0.04 3.06 3.45 1arfA1 TYR 123 HB3 0.05 0.02 -0.04 -0.04 2.98 2.96 1arfA1 TYR 123 HD2 0.14 -0.00 -0.03 -0.04 7.15 7.21 1arfA1 TYR 123 HE2 0.09 0.01 -0.01 -0.04 6.85 6.89 1arfA1 ARG 124 H 0.05 0.76 -0.23 -0.55 8.46 8.49 1arfA1 ARG 124 HA 0.04 0.01 0.42 -0.75 4.34 4.06 1arfA1 ARG 124 HB2 0.01 0.08 0.25 -0.04 1.90 2.20 1arfA1 ARG 124 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 1arfA1 ARG 124 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 1arfA1 ARG 124 HG3 -0.00 -0.03 0.13 -0.04 1.67 1.73 1arfA1 ARG 124 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1arfA1 ARG 124 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1arfA1 SER 125 H -0.20 0.54 -0.53 -0.55 8.46 7.73 1arfA1 SER 125 HA -0.09 0.12 0.69 -0.75 4.49 4.45 1arfA1 SER 125 HB2 -0.17 -0.05 0.15 -0.04 3.95 3.83 1arfA1 SER 125 HB3 -0.18 -0.05 0.08 -0.04 3.93 3.74 1arfA1 HIS 126 H -0.01 0.60 -0.38 -0.55 8.41 8.08 1arfA1 HIS 126 HA -0.02 0.15 0.72 -0.75 4.63 4.73 1arfA1 HIS 126 HB2 0.14 0.24 0.17 -0.04 3.26 3.77 1arfA1 HIS 126 HB3 0.08 -0.04 0.13 -0.04 3.20 3.33 1arfA1 HIS 126 HD2 -0.38 -0.05 -0.02 -0.04 6.97 6.48 1arfA1 HIS 126 HE1 0.00 0.01 -0.07 -0.04 7.75 7.65 1arfA1 THR 127 H 0.05 0.24 -0.43 -0.55 8.28 7.59 1arfA1 THR 127 HA 0.06 0.03 0.33 -0.75 4.39 4.06 1arfA1 THR 127 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 1arfA1 THR 127 HG23 0.03 0.03 0.10 -0.04 1.22 1.33 1arfA1 ASN 128 H 0.05 0.11 -0.89 -0.55 8.53 7.26 1arfA1 ASN 128 HA 0.04 0.11 0.52 -0.75 4.76 4.67 1arfA1 ASN 128 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 1arfA1 ASN 128 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 1arfA1 ASN 128 HD21 0.01 0.00 -0.09 -0.04 7.03 6.91 1arfA1 ASN 128 HD22 0.01 -0.01 -0.22 -0.04 7.74 7.48 1arfA1 GLU 129 H 0.05 0.29 -0.07 -0.55 8.60 8.33 1arfA1 GLU 129 HA 0.05 0.10 0.78 -0.75 4.29 4.47 1arfA1 GLU 129 HB2 0.13 0.15 0.01 -0.04 2.09 2.33 1arfA1 GLU 129 HB3 0.17 0.01 0.09 -0.04 1.99 2.22 1arfA1 GLU 129 HG2 0.16 -0.02 -0.03 -0.04 2.34 2.41 1arfA1 GLU 129 HG3 0.04 -0.00 -0.13 -0.04 2.34 2.21 1arfA1 LYS 130 H 0.02 0.16 -0.03 -0.55 8.42 8.02 1arfA1 LYS 130 HA 0.01 0.24 0.61 -0.75 4.32 4.44 1arfA1 LYS 130 HB2 0.01 0.01 0.01 -0.04 1.87 1.87 1arfA1 LYS 130 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1arfA1 LYS 130 HG2 0.02 0.25 -0.63 -0.04 1.46 1.06 1arfA1 LYS 130 HG3 0.02 -0.07 -0.34 -0.04 1.46 1.03 1arfA1 LYS 130 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1arfA1 LYS 130 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 1arfA1 LYS 130 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.91 1arfA1 LYS 130 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95