============================================================================= 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 2.873 -8.322 -3.303 -99.200 -91.000 PHE 12 1.000 5.105 -11.421 5.847 -99.200 -91.000 TYR 17 0.840 9.908 -13.959 1.847 -99.200 -91.000 HIS 21 0.900 1.305 -14.147 8.050 -99.200 -91.000 TYR 22 0.840 -3.995 -15.083 3.329 -99.200 -91.000 HIS 25 0.900 -3.254 -15.408 9.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arfA6 ARG 102 H -0.03 0.08 0.11 -0.55 8.46 8.08 1arfA6 ARG 102 HA -0.07 -0.03 0.21 -0.75 4.34 3.69 1arfA6 ARG 102 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1arfA6 ARG 102 HB3 0.03 -0.04 0.00 -0.04 1.80 1.75 1arfA6 ARG 102 HG2 0.07 -0.02 -0.01 -0.04 1.67 1.67 1arfA6 ARG 102 HG3 0.13 0.01 -0.10 -0.04 1.67 1.67 1arfA6 ARG 102 HD2 0.03 0.01 0.09 -0.04 3.22 3.31 1arfA6 ARG 102 HD3 0.07 -0.01 0.04 -0.04 3.22 3.27 1arfA6 SER 103 H -0.02 0.03 0.07 -0.55 8.46 7.98 1arfA6 SER 103 HA 0.27 0.22 0.51 -0.75 4.49 4.73 1arfA6 SER 103 HB2 0.03 0.01 -0.03 -0.04 3.95 3.92 1arfA6 SER 103 HB3 0.13 -0.14 0.02 -0.04 3.93 3.89 1arfA6 PHE 104 H 0.33 0.05 -0.04 -0.55 8.34 8.12 1arfA6 PHE 104 HA 0.07 0.23 0.73 -0.75 4.62 4.89 1arfA6 PHE 104 HB2 0.13 -0.23 -0.19 -0.04 3.15 2.82 1arfA6 PHE 104 HB3 0.10 0.04 -0.13 -0.04 3.06 3.04 1arfA6 PHE 104 HD2 0.07 -0.01 -0.18 -0.04 7.28 7.11 1arfA6 PHE 104 HE2 0.03 0.11 0.09 -0.04 7.38 7.57 1arfA6 PHE 104 HZ 0.02 0.01 0.05 -0.04 7.32 7.35 1arfA6 VAL 105 H 0.07 0.24 -0.00 -0.55 8.24 8.00 1arfA6 VAL 105 HA 0.09 0.15 0.68 -0.75 4.13 4.31 1arfA6 VAL 105 HB 0.02 0.03 -0.11 -0.04 2.12 2.03 1arfA6 VAL 105 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.62 1arfA6 VAL 105 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1arfA6 CYS 106 H 0.05 0.36 -0.10 -0.55 8.50 8.26 1arfA6 CYS 106 HA 0.06 0.11 0.45 -0.75 4.58 4.45 1arfA6 CYS 106 HB2 0.08 0.17 0.12 -0.04 2.97 3.30 1arfA6 CYS 106 HB3 0.05 -0.28 0.22 -0.04 2.97 2.92 1arfA6 GLU 107 H 0.05 0.20 0.15 -0.55 8.60 8.46 1arfA6 GLU 107 HA 0.03 0.14 0.28 -0.75 4.29 3.98 1arfA6 GLU 107 HB2 0.15 -0.00 0.03 -0.04 2.09 2.22 1arfA6 GLU 107 HB3 0.06 0.04 0.12 -0.04 1.99 2.17 1arfA6 GLU 107 HG2 0.14 -0.00 0.09 -0.04 2.34 2.53 1arfA6 GLU 107 HG3 0.10 0.00 0.02 -0.04 2.34 2.43 1arfA6 VAL 108 H -0.10 -0.22 -0.93 -0.55 8.24 6.45 1arfA6 VAL 108 HA -0.12 0.25 0.78 -0.75 4.13 4.28 1arfA6 VAL 108 HB -0.45 -0.16 0.07 -0.04 2.12 1.54 1arfA6 VAL 108 HG13 -0.90 0.03 -0.05 -0.04 0.97 0.00 1arfA6 VAL 108 HG23 -0.26 -0.01 -0.09 -0.04 0.95 0.55 1arfA6 CYS 109 H 0.07 -0.10 0.01 -0.55 8.50 7.94 1arfA6 CYS 109 HA 0.02 0.24 0.71 -0.75 4.58 4.79 1arfA6 CYS 109 HB2 0.09 0.05 0.04 -0.04 2.97 3.11 1arfA6 CYS 109 HB3 0.25 0.08 0.06 -0.04 2.97 3.32 1arfA6 THR 110 H 0.02 -0.13 0.20 -0.55 8.28 7.82 1arfA6 THR 110 HA -0.01 0.17 0.20 -0.75 4.39 4.00 1arfA6 THR 110 HB -0.01 0.37 0.56 -0.04 4.32 5.20 1arfA6 THR 110 HG23 -0.02 0.00 -0.28 -0.04 1.22 0.88 1arfA6 ARG 111 H -0.06 -0.05 0.13 -0.55 8.46 7.93 1arfA6 ARG 111 HA -0.18 0.11 0.46 -0.75 4.34 3.98 1arfA6 ARG 111 HB2 -0.20 -0.08 0.18 -0.04 1.90 1.76 1arfA6 ARG 111 HB3 -0.63 0.04 0.01 -0.04 1.80 1.18 1arfA6 ARG 111 HG2 -0.24 0.06 0.06 -0.04 1.67 1.51 1arfA6 ARG 111 HG3 -0.12 0.01 0.02 -0.04 1.67 1.53 1arfA6 ARG 111 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 1arfA6 ARG 111 HD3 -0.21 -0.03 0.01 -0.04 3.22 2.94 1arfA6 ALA 112 H -0.19 0.17 0.27 -0.55 8.40 8.10 1arfA6 ALA 112 HA -0.03 0.09 0.65 -0.75 4.34 4.30 1arfA6 ALA 112 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.35 1arfA6 PHE 113 H 0.22 0.24 0.09 -0.55 8.34 8.34 1arfA6 PHE 113 HA -0.01 0.27 0.96 -0.75 4.62 5.08 1arfA6 PHE 113 HB2 0.09 -0.04 0.18 -0.04 3.15 3.34 1arfA6 PHE 113 HB3 0.11 -0.07 0.09 -0.04 3.06 3.15 1arfA6 PHE 113 HD2 -0.07 0.03 -0.03 -0.04 7.28 7.17 1arfA6 PHE 113 HE2 -0.33 -0.01 -0.03 -0.04 7.38 6.96 1arfA6 PHE 113 HZ -0.30 0.01 -0.04 -0.04 7.32 6.95 1arfA6 ALA 114 H 0.34 0.12 0.07 -0.55 8.40 8.38 1arfA6 ALA 114 HA 0.22 0.03 0.41 -0.75 4.34 4.25 1arfA6 ALA 114 HB3 0.16 0.03 -0.04 -0.04 1.41 1.51 1arfA6 ARG 115 H 0.19 0.16 0.17 -0.55 8.46 8.43 1arfA6 ARG 115 HA -0.48 0.37 1.09 -0.75 4.34 4.57 1arfA6 ARG 115 HB2 -0.28 -0.11 0.16 -0.04 1.90 1.63 1arfA6 ARG 115 HB3 -0.29 0.03 0.12 -0.04 1.80 1.62 1arfA6 ARG 115 HG2 -0.07 0.11 -0.01 -0.04 1.67 1.66 1arfA6 ARG 115 HG3 0.03 -0.06 -0.31 -0.04 1.67 1.29 1arfA6 ARG 115 HD2 0.22 -0.05 0.03 -0.04 3.22 3.38 1arfA6 ARG 115 HD3 -0.13 0.02 0.02 -0.04 3.22 3.09 1arfA6 GLN 116 H -1.41 0.34 0.15 -0.55 8.47 7.01 1arfA6 GLN 116 HA -0.22 0.06 0.30 -0.75 4.36 3.75 1arfA6 GLN 116 HB2 -0.53 0.11 0.12 -0.04 2.15 1.81 1arfA6 GLN 116 HB3 -0.30 0.03 0.06 -0.04 2.02 1.77 1arfA6 GLN 116 HG2 0.02 -0.11 0.09 -0.04 2.40 2.35 1arfA6 GLN 116 HG3 0.20 0.06 0.02 -0.04 2.39 2.63 1arfA6 GLN 116 HE21 0.10 0.02 -0.01 -0.04 6.97 7.03 1arfA6 GLN 116 HE22 0.08 0.04 -0.01 -0.04 7.69 7.76 1arfA6 GLU 117 H -0.35 0.02 -0.61 -0.55 8.60 7.12 1arfA6 GLU 117 HA -0.19 0.12 0.36 -0.75 4.29 3.83 1arfA6 GLU 117 HB2 -0.28 0.07 0.07 -0.04 2.09 1.91 1arfA6 GLU 117 HB3 -0.49 -0.07 0.09 -0.04 1.99 1.48 1arfA6 GLU 117 HG2 -0.50 0.05 -0.03 -0.04 2.34 1.82 1arfA6 GLU 117 HG3 -0.64 0.02 -0.29 -0.04 2.34 1.39 1arfA6 TYR 118 H -0.43 0.16 0.03 -0.55 8.29 7.49 1arfA6 TYR 118 HA -0.23 0.09 0.41 -0.75 4.56 4.07 1arfA6 TYR 118 HB2 -0.36 -0.01 0.15 -0.04 3.06 2.80 1arfA6 TYR 118 HB3 -0.66 0.06 0.03 -0.04 2.98 2.36 1arfA6 TYR 118 HD2 -0.07 -0.07 0.07 -0.04 7.15 7.03 1arfA6 TYR 118 HE2 -0.02 0.04 0.01 -0.04 6.85 6.83 1arfA6 LEU 119 H -0.18 0.25 -0.36 -0.55 8.37 7.54 1arfA6 LEU 119 HA -0.30 0.06 0.42 -0.75 4.35 3.77 1arfA6 LEU 119 HB2 0.20 0.03 -0.05 -0.04 1.64 1.78 1arfA6 LEU 119 HB3 0.06 -0.05 0.04 -0.04 1.64 1.64 1arfA6 LEU 119 HG 0.25 0.05 -0.22 -0.04 1.64 1.69 1arfA6 LEU 119 HD13 0.21 -0.03 -0.10 -0.04 0.93 0.96 1arfA6 LEU 119 HD23 0.29 0.04 -0.53 -0.04 0.89 0.65 1arfA6 LYS 120 H -0.02 1.09 0.06 -0.55 8.42 8.99 1arfA6 LYS 120 HA 0.21 -0.01 0.39 -0.75 4.32 4.16 1arfA6 LYS 120 HB2 -0.04 0.10 0.25 -0.04 1.87 2.14 1arfA6 LYS 120 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1arfA6 LYS 120 HG2 0.09 -0.06 0.03 -0.04 1.46 1.48 1arfA6 LYS 120 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 1arfA6 LYS 120 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1arfA6 LYS 120 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 1arfA6 LYS 120 HE2 -0.07 0.02 -0.01 -0.04 2.99 2.89 1arfA6 LYS 120 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1arfA6 ARG 121 H -0.03 0.59 -0.08 -0.55 8.46 8.39 1arfA6 ARG 121 HA 0.01 0.06 0.40 -0.75 4.34 4.06 1arfA6 ARG 121 HB2 -0.03 0.08 0.16 -0.04 1.90 2.07 1arfA6 ARG 121 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 1arfA6 ARG 121 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.61 1arfA6 ARG 121 HG3 -0.01 0.00 0.04 -0.04 1.67 1.67 1arfA6 ARG 121 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1arfA6 ARG 121 HD3 -0.05 0.00 0.01 -0.04 3.22 3.14 1arfA6 HIS 122 H -0.00 0.68 -0.06 -0.55 8.41 8.48 1arfA6 HIS 122 HA -0.06 -0.00 0.38 -0.75 4.63 4.19 1arfA6 HIS 122 HB2 -0.12 -0.03 0.13 -0.04 3.26 3.21 1arfA6 HIS 122 HB3 -0.20 0.09 0.24 -0.04 3.20 3.29 1arfA6 HIS 122 HD2 -0.01 0.04 -0.14 -0.04 6.97 6.81 1arfA6 HIS 122 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 1arfA6 TYR 123 H 0.21 0.48 -0.57 -0.55 8.29 7.86 1arfA6 TYR 123 HA 0.09 -0.07 0.37 -0.75 4.56 4.20 1arfA6 TYR 123 HB2 0.08 0.21 0.22 -0.04 3.06 3.53 1arfA6 TYR 123 HB3 0.05 0.03 -0.03 -0.04 2.98 2.98 1arfA6 TYR 123 HD2 0.13 0.03 -0.01 -0.04 7.15 7.26 1arfA6 TYR 123 HE2 0.08 0.00 -0.02 -0.04 6.85 6.87 1arfA6 ARG 124 H 0.05 0.75 -0.31 -0.55 8.46 8.39 1arfA6 ARG 124 HA 0.04 0.03 0.40 -0.75 4.34 4.05 1arfA6 ARG 124 HB2 0.01 -0.08 0.16 -0.04 1.90 1.95 1arfA6 ARG 124 HB3 -0.01 0.23 0.19 -0.04 1.80 2.17 1arfA6 ARG 124 HG2 -0.02 -0.00 -0.30 -0.04 1.67 1.30 1arfA6 ARG 124 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1arfA6 ARG 124 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.16 1arfA6 ARG 124 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 1arfA6 SER 125 H -0.18 0.40 -0.22 -0.55 8.46 7.91 1arfA6 SER 125 HA -0.08 0.08 0.37 -0.75 4.49 4.09 1arfA6 SER 125 HB2 -0.19 -0.05 0.08 -0.04 3.95 3.76 1arfA6 SER 125 HB3 -0.17 -0.06 0.11 -0.04 3.93 3.77 1arfA6 HIS 126 H -0.10 0.36 -0.65 -0.55 8.41 7.47 1arfA6 HIS 126 HA -0.02 0.06 0.53 -0.75 4.63 4.45 1arfA6 HIS 126 HB2 0.12 0.27 0.15 -0.04 3.26 3.76 1arfA6 HIS 126 HB3 0.07 -0.06 0.16 -0.04 3.20 3.32 1arfA6 HIS 126 HD2 -0.39 -0.04 -0.01 -0.04 6.97 6.48 1arfA6 HIS 126 HE1 0.01 0.00 -0.07 -0.04 7.75 7.65 1arfA6 THR 127 H 0.04 0.40 -0.87 -0.55 8.28 7.30 1arfA6 THR 127 HA 0.05 -0.02 0.61 -0.75 4.39 4.29 1arfA6 THR 127 HB 0.04 -0.08 0.06 -0.04 4.32 4.30 1arfA6 THR 127 HG23 0.11 0.07 -0.32 -0.04 1.22 1.05 1arfA6 ASN 128 H 0.03 0.09 -0.20 -0.55 8.53 7.90 1arfA6 ASN 128 HA 0.01 -0.01 0.38 -0.75 4.76 4.39 1arfA6 ASN 128 HB2 0.00 0.27 0.13 -0.04 2.88 3.24 1arfA6 ASN 128 HB3 -0.00 0.00 -0.07 -0.04 2.79 2.69 1arfA6 ASN 128 HD21 0.00 -0.01 0.07 -0.04 7.03 7.06 1arfA6 ASN 128 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 1arfA6 GLU 129 H 0.01 0.11 0.07 -0.55 8.60 8.24 1arfA6 GLU 129 HA 0.01 -0.04 0.36 -0.75 4.29 3.88 1arfA6 GLU 129 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 1arfA6 GLU 129 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 1arfA6 GLU 129 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1arfA6 GLU 129 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 1arfA6 LYS 130 H 0.01 0.05 0.04 -0.55 8.42 7.97 1arfA6 LYS 130 HA 0.01 0.17 0.22 -0.75 4.32 3.97 1arfA6 LYS 130 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 1arfA6 LYS 130 HB3 0.01 -0.02 0.07 -0.04 1.79 1.82 1arfA6 LYS 130 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1arfA6 LYS 130 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 1arfA6 LYS 130 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1arfA6 LYS 130 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1arfA6 LYS 130 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1arfA6 LYS 130 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97