============================================================================= 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 2.981 -8.046 -3.517 -99.200 -91.000 PHE 12 1.000 4.674 -11.118 5.543 -99.200 -91.000 TYR 17 0.840 10.044 -14.250 2.575 -99.200 -91.000 HIS 21 0.900 1.490 -14.241 8.088 -99.200 -91.000 TYR 22 0.840 -3.951 -14.699 3.322 -99.200 -91.000 HIS 25 0.900 -3.057 -15.325 9.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arfA10 ARG 102 H -0.04 0.04 0.03 -0.55 8.46 7.94 1arfA10 ARG 102 HA -0.05 -0.03 0.18 -0.75 4.34 3.69 1arfA10 ARG 102 HB2 -0.04 -0.05 0.04 -0.04 1.90 1.81 1arfA10 ARG 102 HB3 -0.04 0.01 -0.09 -0.04 1.80 1.63 1arfA10 ARG 102 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.60 1arfA10 ARG 102 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.62 1arfA10 ARG 102 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 1arfA10 ARG 102 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1arfA10 SER 103 H -0.05 0.15 0.03 -0.55 8.46 8.04 1arfA10 SER 103 HA -0.27 0.13 0.69 -0.75 4.49 4.27 1arfA10 SER 103 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.82 1arfA10 SER 103 HB3 0.04 0.13 -0.01 -0.04 3.93 4.05 1arfA10 PHE 104 H -0.84 0.15 0.05 -0.55 8.34 7.14 1arfA10 PHE 104 HA 0.08 0.02 0.33 -0.75 4.62 4.29 1arfA10 PHE 104 HB2 0.14 -0.01 -0.13 -0.04 3.15 3.11 1arfA10 PHE 104 HB3 0.12 0.01 -0.03 -0.04 3.06 3.12 1arfA10 PHE 104 HD2 0.08 0.07 -0.10 -0.04 7.28 7.29 1arfA10 PHE 104 HE2 0.04 0.07 0.04 -0.04 7.38 7.49 1arfA10 PHE 104 HZ 0.03 0.05 0.05 -0.04 7.32 7.40 1arfA10 VAL 105 H 0.13 0.09 0.05 -0.55 8.24 7.95 1arfA10 VAL 105 HA 0.09 0.35 0.86 -0.75 4.13 4.68 1arfA10 VAL 105 HB 0.03 -0.02 -0.15 -0.04 2.12 1.93 1arfA10 VAL 105 HG13 -0.04 -0.06 -0.36 -0.04 0.97 0.47 1arfA10 VAL 105 HG23 -0.00 -0.02 -0.16 -0.04 0.95 0.72 1arfA10 CYS 106 H 0.03 0.52 0.10 -0.55 8.50 8.59 1arfA10 CYS 106 HA -0.03 0.15 0.58 -0.75 4.58 4.52 1arfA10 CYS 106 HB2 0.16 0.17 0.09 -0.04 2.97 3.35 1arfA10 CYS 106 HB3 0.07 -0.04 0.14 -0.04 2.97 3.09 1arfA10 GLU 107 H 0.04 0.34 0.20 -0.55 8.60 8.64 1arfA10 GLU 107 HA 0.02 0.05 0.24 -0.75 4.29 3.84 1arfA10 GLU 107 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 1arfA10 GLU 107 HB3 0.07 0.02 0.10 -0.04 1.99 2.14 1arfA10 GLU 107 HG2 0.15 -0.15 0.07 -0.04 2.34 2.36 1arfA10 GLU 107 HG3 0.15 0.06 -0.10 -0.04 2.34 2.41 1arfA10 VAL 108 H -0.13 -0.13 -0.89 -0.55 8.24 6.54 1arfA10 VAL 108 HA -0.11 0.16 0.53 -0.75 4.13 3.97 1arfA10 VAL 108 HB -0.46 -0.12 0.09 -0.04 2.12 1.58 1arfA10 VAL 108 HG13 -0.93 0.03 -0.06 -0.04 0.97 -0.03 1arfA10 VAL 108 HG23 -0.17 0.01 -0.03 -0.04 0.95 0.72 1arfA10 CYS 109 H 0.04 0.02 -0.02 -0.55 8.50 7.99 1arfA10 CYS 109 HA 0.00 0.24 0.79 -0.75 4.58 4.86 1arfA10 CYS 109 HB2 0.12 0.04 0.11 -0.04 2.97 3.20 1arfA10 CYS 109 HB3 0.25 -0.01 -0.01 -0.04 2.97 3.16 1arfA10 THR 110 H -0.01 0.16 -0.57 -0.55 8.28 7.30 1arfA10 THR 110 HA -0.02 -0.08 0.09 -0.75 4.39 3.62 1arfA10 THR 110 HB -0.02 -0.07 0.01 -0.04 4.32 4.20 1arfA10 THR 110 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1arfA10 ARG 111 H -0.05 -0.09 -0.01 -0.55 8.46 7.76 1arfA10 ARG 111 HA -0.19 0.22 0.95 -0.75 4.34 4.57 1arfA10 ARG 111 HB2 -0.18 -0.11 -0.08 -0.04 1.90 1.49 1arfA10 ARG 111 HB3 -0.68 0.02 -0.03 -0.04 1.80 1.08 1arfA10 ARG 111 HG2 -0.24 -0.02 0.10 -0.04 1.67 1.47 1arfA10 ARG 111 HG3 -0.11 0.30 -0.07 -0.04 1.67 1.76 1arfA10 ARG 111 HD2 -0.08 -0.07 -0.04 -0.04 3.22 3.00 1arfA10 ARG 111 HD3 -0.21 -0.03 -0.01 -0.04 3.22 2.93 1arfA10 ALA 112 H -0.21 0.16 0.11 -0.55 8.40 7.92 1arfA10 ALA 112 HA -0.04 0.21 0.65 -0.75 4.34 4.41 1arfA10 ALA 112 HB3 -0.08 -0.00 0.06 -0.04 1.41 1.35 1arfA10 PHE 113 H 0.17 0.47 0.13 -0.55 8.34 8.56 1arfA10 PHE 113 HA -0.01 0.18 0.77 -0.75 4.62 4.80 1arfA10 PHE 113 HB2 0.11 0.12 -0.06 -0.04 3.15 3.28 1arfA10 PHE 113 HB3 0.11 -0.23 0.09 -0.04 3.06 2.99 1arfA10 PHE 113 HD2 -0.06 -0.03 -0.05 -0.04 7.28 7.11 1arfA10 PHE 113 HE2 -0.30 -0.04 -0.04 -0.04 7.38 6.96 1arfA10 PHE 113 HZ -0.60 0.00 -0.04 -0.04 7.32 6.64 1arfA10 ALA 114 H 0.29 0.09 0.15 -0.55 8.40 8.38 1arfA10 ALA 114 HA 0.16 0.19 0.66 -0.75 4.34 4.60 1arfA10 ALA 114 HB3 0.14 0.01 0.09 -0.04 1.41 1.60 1arfA10 ARG 115 H 0.34 0.07 0.13 -0.55 8.46 8.44 1arfA10 ARG 115 HA 0.11 0.33 0.97 -0.75 4.34 5.00 1arfA10 ARG 115 HB2 -0.01 -0.15 0.05 -0.04 1.90 1.75 1arfA10 ARG 115 HB3 -0.05 0.01 0.14 -0.04 1.80 1.85 1arfA10 ARG 115 HG2 0.08 0.14 -0.09 -0.04 1.67 1.76 1arfA10 ARG 115 HG3 0.20 -0.15 -0.45 -0.04 1.67 1.23 1arfA10 ARG 115 HD2 0.21 -0.04 0.01 -0.04 3.22 3.36 1arfA10 ARG 115 HD3 -0.04 0.01 0.01 -0.04 3.22 3.15 1arfA10 GLN 116 H -0.47 0.26 0.15 -0.55 8.47 7.87 1arfA10 GLN 116 HA -0.27 0.14 0.40 -0.75 4.36 3.87 1arfA10 GLN 116 HB2 -1.34 0.07 0.13 -0.04 2.15 0.97 1arfA10 GLN 116 HB3 -0.44 0.03 0.10 -0.04 2.02 1.68 1arfA10 GLN 116 HG2 -0.14 -0.09 -0.03 -0.04 2.40 2.09 1arfA10 GLN 116 HG3 -0.17 0.03 0.06 -0.04 2.39 2.26 1arfA10 GLN 116 HE21 -0.40 -0.03 0.04 -0.04 6.97 6.54 1arfA10 GLN 116 HE22 -0.05 0.06 0.01 -0.04 7.69 7.67 1arfA10 GLU 117 H -0.21 0.09 -0.19 -0.55 8.60 7.74 1arfA10 GLU 117 HA -0.16 0.12 0.35 -0.75 4.29 3.85 1arfA10 GLU 117 HB2 -0.45 0.04 0.01 -0.04 2.09 1.65 1arfA10 GLU 117 HB3 -0.22 0.10 0.05 -0.04 1.99 1.88 1arfA10 GLU 117 HG2 -0.20 -0.14 0.05 -0.04 2.34 2.00 1arfA10 GLU 117 HG3 -0.20 0.12 0.04 -0.04 2.34 2.25 1arfA10 TYR 118 H -0.24 0.10 -0.16 -0.55 8.29 7.44 1arfA10 TYR 118 HA -0.21 0.08 0.35 -0.75 4.56 4.03 1arfA10 TYR 118 HB2 -0.27 0.06 0.11 -0.04 3.06 2.93 1arfA10 TYR 118 HB3 -0.57 0.08 0.02 -0.04 2.98 2.46 1arfA10 TYR 118 HD2 -0.05 -0.08 0.08 -0.04 7.15 7.07 1arfA10 TYR 118 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 1arfA10 LEU 119 H -0.20 0.14 -0.66 -0.55 8.37 7.10 1arfA10 LEU 119 HA -0.47 0.10 0.53 -0.75 4.35 3.75 1arfA10 LEU 119 HB2 0.15 0.07 -0.06 -0.04 1.64 1.77 1arfA10 LEU 119 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.74 1arfA10 LEU 119 HG 0.19 0.01 -0.18 -0.04 1.64 1.62 1arfA10 LEU 119 HD13 0.13 -0.03 -0.19 -0.04 0.93 0.81 1arfA10 LEU 119 HD23 0.28 0.05 -0.44 -0.04 0.89 0.74 1arfA10 LYS 120 H -0.04 1.09 0.24 -0.55 8.42 9.16 1arfA10 LYS 120 HA 0.18 0.00 0.35 -0.75 4.32 4.11 1arfA10 LYS 120 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 1arfA10 LYS 120 HB3 -0.05 0.01 0.10 -0.04 1.79 1.81 1arfA10 LYS 120 HG2 0.00 0.01 0.05 -0.04 1.46 1.49 1arfA10 LYS 120 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1arfA10 LYS 120 HD2 -0.03 0.03 -0.13 -0.04 1.69 1.51 1arfA10 LYS 120 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.58 1arfA10 LYS 120 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1arfA10 LYS 120 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1arfA10 ARG 121 H -0.05 0.67 -0.24 -0.55 8.46 8.29 1arfA10 ARG 121 HA -0.00 0.07 0.44 -0.75 4.34 4.09 1arfA10 ARG 121 HB2 -0.07 0.16 0.08 -0.04 1.90 2.03 1arfA10 ARG 121 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 1arfA10 ARG 121 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.54 1arfA10 ARG 121 HG3 -0.02 0.01 0.02 -0.04 1.67 1.63 1arfA10 ARG 121 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.09 1arfA10 ARG 121 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.06 1arfA10 HIS 122 H -0.00 0.49 -0.12 -0.55 8.41 8.23 1arfA10 HIS 122 HA -0.06 -0.01 0.39 -0.75 4.63 4.19 1arfA10 HIS 122 HB2 -0.13 -0.02 0.19 -0.04 3.26 3.26 1arfA10 HIS 122 HB3 -0.26 0.10 0.34 -0.04 3.20 3.34 1arfA10 HIS 122 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.73 1arfA10 HIS 122 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 1arfA10 TYR 123 H 0.20 0.63 -0.51 -0.55 8.29 8.06 1arfA10 TYR 123 HA 0.12 -0.06 0.36 -0.75 4.56 4.23 1arfA10 TYR 123 HB2 0.07 0.16 0.11 -0.04 3.06 3.35 1arfA10 TYR 123 HB3 0.04 0.06 -0.05 -0.04 2.98 2.99 1arfA10 TYR 123 HD2 0.12 0.01 -0.02 -0.04 7.15 7.22 1arfA10 TYR 123 HE2 0.08 0.01 -0.01 -0.04 6.85 6.88 1arfA10 ARG 124 H 0.05 0.71 -0.32 -0.55 8.46 8.35 1arfA10 ARG 124 HA 0.04 0.03 0.43 -0.75 4.34 4.09 1arfA10 ARG 124 HB2 0.00 0.14 0.26 -0.04 1.90 2.26 1arfA10 ARG 124 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1arfA10 ARG 124 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1arfA10 ARG 124 HG3 -0.00 0.03 0.10 -0.04 1.67 1.75 1arfA10 ARG 124 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1arfA10 ARG 124 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.14 1arfA10 SER 125 H -0.17 0.41 -0.25 -0.55 8.46 7.90 1arfA10 SER 125 HA -0.09 0.07 0.38 -0.75 4.49 4.10 1arfA10 SER 125 HB2 -0.19 -0.05 0.10 -0.04 3.95 3.77 1arfA10 SER 125 HB3 -0.18 -0.07 0.12 -0.04 3.93 3.76 1arfA10 HIS 126 H -0.08 0.33 -0.64 -0.55 8.41 7.48 1arfA10 HIS 126 HA -0.02 0.08 0.54 -0.75 4.63 4.48 1arfA10 HIS 126 HB2 0.12 0.27 0.14 -0.04 3.26 3.75 1arfA10 HIS 126 HB3 0.07 -0.07 0.16 -0.04 3.20 3.32 1arfA10 HIS 126 HD2 -0.24 -0.06 -0.02 -0.04 6.97 6.62 1arfA10 HIS 126 HE1 0.03 0.02 -0.06 -0.04 7.75 7.69 1arfA10 THR 127 H 0.03 0.39 -0.84 -0.55 8.28 7.31 1arfA10 THR 127 HA 0.05 0.06 0.77 -0.75 4.39 4.51 1arfA10 THR 127 HB 0.03 -0.08 0.09 -0.04 4.32 4.32 1arfA10 THR 127 HG23 0.08 0.05 -0.22 -0.04 1.22 1.09 1arfA10 ASN 128 H 0.03 0.16 -0.21 -0.55 8.53 7.96 1arfA10 ASN 128 HA 0.01 0.02 0.45 -0.75 4.76 4.48 1arfA10 ASN 128 HB2 -0.00 0.17 -0.31 -0.04 2.88 2.70 1arfA10 ASN 128 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.84 1arfA10 ASN 128 HD21 -0.00 0.06 0.15 -0.04 7.03 7.20 1arfA10 ASN 128 HD22 -0.00 -0.07 0.04 -0.04 7.74 7.66 1arfA10 GLU 129 H 0.01 0.24 0.16 -0.55 8.60 8.46 1arfA10 GLU 129 HA 0.01 0.23 0.80 -0.75 4.29 4.57 1arfA10 GLU 129 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 1arfA10 GLU 129 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1arfA10 GLU 129 HG2 0.03 -0.12 -0.41 -0.04 2.34 1.79 1arfA10 GLU 129 HG3 0.02 0.01 -0.05 -0.04 2.34 2.28 1arfA10 LYS 130 H 0.01 0.17 0.06 -0.55 8.42 8.10 1arfA10 LYS 130 HA 0.00 0.12 0.21 -0.75 4.32 3.90 1arfA10 LYS 130 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1arfA10 LYS 130 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 1arfA10 LYS 130 HG2 0.00 0.00 0.01 -0.04 1.46 1.44 1arfA10 LYS 130 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 1arfA10 LYS 130 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1arfA10 LYS 130 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1arfA10 LYS 130 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1arfA10 LYS 130 HE3 0.00 0.00 0.01 -0.04 2.99 2.96