============================================================================= 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 2.862 -8.046 -3.273 -99.200 -91.000 PHE 12 1.000 4.806 -11.323 5.789 -99.200 -91.000 TYR 17 0.840 9.912 -13.767 2.363 -99.200 -91.000 HIS 21 0.900 1.357 -14.253 8.118 -99.200 -91.000 TYR 22 0.840 -3.824 -14.904 3.239 -99.200 -91.000 HIS 25 0.900 -3.309 -15.489 9.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arfA3 ARG 102 H -0.05 0.11 -0.08 -0.55 8.46 7.89 1arfA3 ARG 102 HA -0.11 -0.04 0.19 -0.75 4.34 3.62 1arfA3 ARG 102 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.90 1arfA3 ARG 102 HB3 -0.08 -0.02 0.14 -0.04 1.80 1.80 1arfA3 ARG 102 HG2 -0.05 -0.01 0.02 -0.04 1.67 1.60 1arfA3 ARG 102 HG3 -0.08 -0.00 0.02 -0.04 1.67 1.56 1arfA3 ARG 102 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 1arfA3 ARG 102 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.18 1arfA3 SER 103 H -0.14 0.25 0.13 -0.55 8.46 8.16 1arfA3 SER 103 HA -0.19 0.24 0.74 -0.75 4.49 4.52 1arfA3 SER 103 HB2 0.03 -0.07 -0.02 -0.04 3.95 3.85 1arfA3 SER 103 HB3 -0.03 0.09 -0.22 -0.04 3.93 3.74 1arfA3 PHE 104 H 0.20 0.15 -0.01 -0.55 8.34 8.13 1arfA3 PHE 104 HA 0.07 0.26 0.85 -0.75 4.62 5.04 1arfA3 PHE 104 HB2 0.13 -0.17 -0.02 -0.04 3.15 3.05 1arfA3 PHE 104 HB3 0.11 0.03 -0.09 -0.04 3.06 3.08 1arfA3 PHE 104 HD2 0.07 0.12 -0.06 -0.04 7.28 7.37 1arfA3 PHE 104 HE2 0.04 0.09 0.02 -0.04 7.38 7.49 1arfA3 PHE 104 HZ 0.03 0.05 -0.00 -0.04 7.32 7.36 1arfA3 VAL 105 H 0.10 0.32 0.01 -0.55 8.24 8.12 1arfA3 VAL 105 HA 0.10 0.15 0.52 -0.75 4.13 4.15 1arfA3 VAL 105 HB 0.03 0.07 -0.16 -0.04 2.12 2.01 1arfA3 VAL 105 HG13 -0.03 -0.03 -0.43 -0.04 0.97 0.45 1arfA3 VAL 105 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 1arfA3 CYS 106 H 0.05 0.16 -0.16 -0.55 8.50 8.00 1arfA3 CYS 106 HA -0.02 0.18 0.49 -0.75 4.58 4.48 1arfA3 CYS 106 HB2 0.11 0.19 0.10 -0.04 2.97 3.33 1arfA3 CYS 106 HB3 0.06 -0.28 0.28 -0.04 2.97 2.99 1arfA3 GLU 107 H 0.05 0.35 0.20 -0.55 8.60 8.65 1arfA3 GLU 107 HA 0.02 0.06 0.14 -0.75 4.29 3.76 1arfA3 GLU 107 HB2 0.11 -0.01 0.02 -0.04 2.09 2.16 1arfA3 GLU 107 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 1arfA3 GLU 107 HG2 0.11 0.02 0.12 -0.04 2.34 2.56 1arfA3 GLU 107 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 1arfA3 VAL 108 H -0.11 -0.17 -0.87 -0.55 8.24 6.54 1arfA3 VAL 108 HA -0.10 0.12 0.41 -0.75 4.13 3.81 1arfA3 VAL 108 HB -0.38 -0.16 0.08 -0.04 2.12 1.61 1arfA3 VAL 108 HG13 -0.93 0.03 -0.07 -0.04 0.97 -0.04 1arfA3 VAL 108 HG23 -0.14 0.01 -0.02 -0.04 0.95 0.75 1arfA3 CYS 109 H 0.06 -0.12 0.07 -0.55 8.50 7.96 1arfA3 CYS 109 HA 0.02 0.23 0.76 -0.75 4.58 4.83 1arfA3 CYS 109 HB2 0.10 0.04 -0.01 -0.04 2.97 3.06 1arfA3 CYS 109 HB3 0.25 0.03 0.02 -0.04 2.97 3.23 1arfA3 THR 110 H 0.02 0.03 0.21 -0.55 8.28 8.00 1arfA3 THR 110 HA -0.01 -0.13 -0.08 -0.75 4.39 3.42 1arfA3 THR 110 HB -0.01 0.16 -0.48 -0.04 4.32 3.96 1arfA3 THR 110 HG23 -0.02 -0.08 0.05 -0.04 1.22 1.13 1arfA3 ARG 111 H -0.07 -0.04 0.09 -0.55 8.46 7.88 1arfA3 ARG 111 HA -0.20 0.28 0.90 -0.75 4.34 4.57 1arfA3 ARG 111 HB2 -0.28 -0.10 0.13 -0.04 1.90 1.61 1arfA3 ARG 111 HB3 -0.71 0.07 0.07 -0.04 1.80 1.20 1arfA3 ARG 111 HG2 -0.20 0.07 -0.01 -0.04 1.67 1.49 1arfA3 ARG 111 HG3 -0.10 0.02 -0.18 -0.04 1.67 1.37 1arfA3 ARG 111 HD2 -0.23 -0.01 -0.01 -0.04 3.22 2.93 1arfA3 ARG 111 HD3 -0.10 0.03 -0.03 -0.04 3.22 3.09 1arfA3 ALA 112 H -0.15 0.27 -0.02 -0.55 8.40 7.95 1arfA3 ALA 112 HA 0.01 0.05 0.25 -0.75 4.34 3.90 1arfA3 ALA 112 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 1arfA3 PHE 113 H 0.25 0.24 0.11 -0.55 8.34 8.39 1arfA3 PHE 113 HA -0.03 0.28 0.95 -0.75 4.62 5.07 1arfA3 PHE 113 HB2 0.11 -0.07 0.19 -0.04 3.15 3.33 1arfA3 PHE 113 HB3 0.11 -0.09 0.11 -0.04 3.06 3.15 1arfA3 PHE 113 HD2 -0.09 -0.03 -0.00 -0.04 7.28 7.12 1arfA3 PHE 113 HE2 -0.30 -0.08 0.01 -0.04 7.38 6.97 1arfA3 PHE 113 HZ -0.54 -0.02 0.00 -0.04 7.32 6.72 1arfA3 ALA 114 H 0.38 0.08 0.07 -0.55 8.40 8.38 1arfA3 ALA 114 HA 0.24 0.08 0.42 -0.75 4.34 4.33 1arfA3 ALA 114 HB3 0.18 0.04 -0.08 -0.04 1.41 1.50 1arfA3 ARG 115 H 0.29 0.17 0.19 -0.55 8.46 8.56 1arfA3 ARG 115 HA -0.15 0.34 1.10 -0.75 4.34 4.87 1arfA3 ARG 115 HB2 -0.18 -0.12 0.17 -0.04 1.90 1.73 1arfA3 ARG 115 HB3 -0.16 0.05 0.13 -0.04 1.80 1.78 1arfA3 ARG 115 HG2 0.02 0.12 -0.02 -0.04 1.67 1.75 1arfA3 ARG 115 HG3 0.14 -0.09 -0.20 -0.04 1.67 1.47 1arfA3 ARG 115 HD2 0.11 -0.05 0.05 -0.04 3.22 3.28 1arfA3 ARG 115 HD3 -0.09 0.03 0.03 -0.04 3.22 3.15 1arfA3 GLN 116 H -0.85 0.31 0.17 -0.55 8.47 7.56 1arfA3 GLN 116 HA -0.39 0.06 0.31 -0.75 4.36 3.59 1arfA3 GLN 116 HB2 -0.80 0.07 0.13 -0.04 2.15 1.51 1arfA3 GLN 116 HB3 -0.34 0.04 0.08 -0.04 2.02 1.75 1arfA3 GLN 116 HG2 -0.09 -0.10 0.14 -0.04 2.40 2.31 1arfA3 GLN 116 HG3 -0.06 0.06 0.04 -0.04 2.39 2.39 1arfA3 GLN 116 HE21 -0.07 0.01 0.01 -0.04 6.97 6.87 1arfA3 GLN 116 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 1arfA3 GLU 117 H -0.27 -0.01 -0.70 -0.55 8.60 7.08 1arfA3 GLU 117 HA -0.18 0.12 0.38 -0.75 4.29 3.87 1arfA3 GLU 117 HB2 -0.24 0.08 0.07 -0.04 2.09 1.96 1arfA3 GLU 117 HB3 -0.38 -0.06 0.10 -0.04 1.99 1.60 1arfA3 GLU 117 HG2 -0.89 -0.03 -0.01 -0.04 2.34 1.37 1arfA3 GLU 117 HG3 -0.33 0.00 -0.47 -0.04 2.34 1.50 1arfA3 TYR 118 H -0.40 0.13 0.08 -0.55 8.29 7.55 1arfA3 TYR 118 HA -0.24 0.07 0.38 -0.75 4.56 4.02 1arfA3 TYR 118 HB2 -0.29 -0.03 0.17 -0.04 3.06 2.87 1arfA3 TYR 118 HB3 -0.64 0.08 0.04 -0.04 2.98 2.42 1arfA3 TYR 118 HD2 -0.03 -0.10 0.09 -0.04 7.15 7.07 1arfA3 TYR 118 HE2 0.01 0.04 0.02 -0.04 6.85 6.87 1arfA3 LEU 119 H -0.21 0.22 -0.51 -0.55 8.37 7.33 1arfA3 LEU 119 HA -0.44 0.08 0.45 -0.75 4.35 3.69 1arfA3 LEU 119 HB2 0.14 0.03 -0.07 -0.04 1.64 1.69 1arfA3 LEU 119 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 1arfA3 LEU 119 HG 0.19 0.07 -0.21 -0.04 1.64 1.65 1arfA3 LEU 119 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.83 1arfA3 LEU 119 HD23 0.26 0.03 -0.45 -0.04 0.89 0.69 1arfA3 LYS 120 H -0.05 1.06 0.17 -0.55 8.42 9.05 1arfA3 LYS 120 HA 0.20 -0.01 0.40 -0.75 4.32 4.16 1arfA3 LYS 120 HB2 -0.03 0.11 0.18 -0.04 1.87 2.08 1arfA3 LYS 120 HB3 -0.04 -0.02 0.16 -0.04 1.79 1.84 1arfA3 LYS 120 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1arfA3 LYS 120 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 1arfA3 LYS 120 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 1arfA3 LYS 120 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 1arfA3 LYS 120 HE2 -0.06 -0.04 -0.04 -0.04 2.99 2.82 1arfA3 LYS 120 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1arfA3 ARG 121 H -0.06 0.84 -0.02 -0.55 8.46 8.67 1arfA3 ARG 121 HA -0.00 0.05 0.39 -0.75 4.34 4.02 1arfA3 ARG 121 HB2 -0.06 0.08 0.06 -0.04 1.90 1.94 1arfA3 ARG 121 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 1arfA3 ARG 121 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1arfA3 ARG 121 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1arfA3 ARG 121 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1arfA3 ARG 121 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.07 1arfA3 HIS 122 H -0.03 0.64 -0.06 -0.55 8.41 8.42 1arfA3 HIS 122 HA -0.06 -0.01 0.40 -0.75 4.63 4.20 1arfA3 HIS 122 HB2 -0.12 -0.03 0.17 -0.04 3.26 3.24 1arfA3 HIS 122 HB3 -0.30 0.14 0.30 -0.04 3.20 3.29 1arfA3 HIS 122 HD2 -0.04 0.02 -0.15 -0.04 6.97 6.76 1arfA3 HIS 122 HE1 0.04 0.03 -0.01 -0.04 7.75 7.77 1arfA3 TYR 123 H 0.19 0.53 -0.55 -0.55 8.29 7.91 1arfA3 TYR 123 HA 0.10 -0.07 0.37 -0.75 4.56 4.21 1arfA3 TYR 123 HB2 0.06 0.21 0.23 -0.04 3.06 3.52 1arfA3 TYR 123 HB3 0.04 0.03 -0.01 -0.04 2.98 2.99 1arfA3 TYR 123 HD2 0.13 0.00 -0.00 -0.04 7.15 7.24 1arfA3 TYR 123 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 1arfA3 ARG 124 H 0.02 0.89 -0.42 -0.55 8.46 8.40 1arfA3 ARG 124 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1arfA3 ARG 124 HB2 0.00 0.00 0.20 -0.04 1.90 2.07 1arfA3 ARG 124 HB3 -0.03 0.03 0.09 -0.04 1.80 1.85 1arfA3 ARG 124 HG2 -0.00 -0.02 0.12 -0.04 1.67 1.72 1arfA3 ARG 124 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1arfA3 ARG 124 HD2 -0.03 0.05 -0.44 -0.04 3.22 2.76 1arfA3 ARG 124 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 1arfA3 SER 125 H -0.22 0.56 -0.14 -0.55 8.46 8.12 1arfA3 SER 125 HA -0.10 0.09 0.51 -0.75 4.49 4.24 1arfA3 SER 125 HB2 -0.19 -0.03 0.15 -0.04 3.95 3.83 1arfA3 SER 125 HB3 -0.18 -0.05 0.13 -0.04 3.93 3.78 1arfA3 HIS 126 H -0.03 0.35 -0.76 -0.55 8.41 7.42 1arfA3 HIS 126 HA -0.01 0.14 0.69 -0.75 4.63 4.70 1arfA3 HIS 126 HB2 0.17 0.26 0.11 -0.04 3.26 3.77 1arfA3 HIS 126 HB3 0.10 -0.04 0.12 -0.04 3.20 3.34 1arfA3 HIS 126 HD2 -0.25 -0.05 -0.02 -0.04 6.97 6.61 1arfA3 HIS 126 HE1 0.03 0.02 -0.07 -0.04 7.75 7.68 1arfA3 THR 127 H 0.04 0.37 -0.41 -0.55 8.28 7.73 1arfA3 THR 127 HA 0.05 0.01 0.36 -0.75 4.39 4.06 1arfA3 THR 127 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 1arfA3 THR 127 HG23 0.02 -0.04 0.15 -0.04 1.22 1.31 1arfA3 ASN 128 H 0.05 0.07 -0.98 -0.55 8.53 7.13 1arfA3 ASN 128 HA 0.04 0.04 0.30 -0.75 4.76 4.39 1arfA3 ASN 128 HB2 0.02 0.18 -0.28 -0.04 2.88 2.76 1arfA3 ASN 128 HB3 0.02 -0.04 0.04 -0.04 2.79 2.76 1arfA3 ASN 128 HD21 0.02 -0.02 -0.14 -0.04 7.03 6.84 1arfA3 ASN 128 HD22 0.02 -0.04 -0.23 -0.04 7.74 7.45 1arfA3 GLU 129 H 0.06 0.23 -0.02 -0.55 8.60 8.33 1arfA3 GLU 129 HA 0.04 0.20 0.94 -0.75 4.29 4.72 1arfA3 GLU 129 HB2 0.09 0.16 0.01 -0.04 2.09 2.31 1arfA3 GLU 129 HB3 0.14 -0.03 0.14 -0.04 1.99 2.20 1arfA3 GLU 129 HG2 0.10 -0.02 -0.01 -0.04 2.34 2.37 1arfA3 GLU 129 HG3 0.07 -0.03 -0.06 -0.04 2.34 2.28 1arfA3 LYS 130 H 0.02 0.38 -0.05 -0.55 8.42 8.23 1arfA3 LYS 130 HA 0.02 0.13 0.24 -0.75 4.32 3.95 1arfA3 LYS 130 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 1arfA3 LYS 130 HB3 0.02 0.21 0.11 -0.04 1.79 2.09 1arfA3 LYS 130 HG2 0.02 -0.09 -0.52 -0.04 1.46 0.83 1arfA3 LYS 130 HG3 0.02 0.01 -0.13 -0.04 1.46 1.31 1arfA3 LYS 130 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1arfA3 LYS 130 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1arfA3 LYS 130 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1arfA3 LYS 130 HE3 0.02 0.07 -0.07 -0.04 2.99 2.96