============================================================================= 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 3.156 -8.357 -3.228 -99.200 -91.000 PHE 12 1.000 4.741 -11.214 5.339 -99.200 -91.000 HIS 17 0.900 9.085 -13.357 1.671 -99.200 -91.000 HIS 21 0.900 1.423 -14.381 7.813 -99.200 -91.000 TYR 22 0.840 -4.225 -15.422 3.366 -99.200 -91.000 HIS 25 0.900 -3.231 -15.477 9.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA7 ARG 102 H -0.05 0.14 0.05 -0.55 8.46 8.05 1ardA7 ARG 102 HA -0.05 -0.01 0.06 -0.75 4.34 3.59 1ardA7 ARG 102 HB2 -0.09 -0.03 0.05 -0.04 1.90 1.78 1ardA7 ARG 102 HB3 -0.06 0.01 0.02 -0.04 1.80 1.74 1ardA7 ARG 102 HG2 -0.07 -0.00 -0.03 -0.04 1.67 1.53 1ardA7 ARG 102 HG3 -0.14 -0.03 -0.26 -0.04 1.67 1.20 1ardA7 ARG 102 HD2 -0.09 -0.02 -0.05 -0.04 3.22 3.01 1ardA7 ARG 102 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10 1ardA7 SER 103 H -0.07 0.17 0.03 -0.55 8.46 8.04 1ardA7 SER 103 HA -0.30 -0.05 0.37 -0.75 4.49 3.75 1ardA7 SER 103 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.01 1ardA7 SER 103 HB3 0.07 0.12 0.03 -0.04 3.93 4.11 1ardA7 PHE 104 H -1.01 0.03 0.18 -0.55 8.34 6.98 1ardA7 PHE 104 HA 0.07 0.01 0.37 -0.75 4.62 4.32 1ardA7 PHE 104 HB2 0.13 0.02 -0.03 -0.04 3.15 3.23 1ardA7 PHE 104 HB3 0.10 -0.02 0.04 -0.04 3.06 3.14 1ardA7 PHE 104 HD2 0.04 0.08 -0.06 -0.04 7.28 7.30 1ardA7 PHE 104 HE2 0.00 0.06 0.01 -0.04 7.38 7.42 1ardA7 PHE 104 HZ -0.00 0.05 0.04 -0.04 7.32 7.37 1ardA7 VAL 105 H 0.15 0.13 0.12 -0.55 8.24 8.09 1ardA7 VAL 105 HA 0.12 0.39 0.90 -0.75 4.13 4.78 1ardA7 VAL 105 HB 0.04 -0.07 -0.07 -0.04 2.12 1.98 1ardA7 VAL 105 HG13 0.00 -0.03 -0.50 -0.04 0.97 0.40 1ardA7 VAL 105 HG23 0.01 0.03 -0.29 -0.04 0.95 0.67 1ardA7 CYS 106 H 0.10 1.12 0.25 -0.55 8.50 9.42 1ardA7 CYS 106 HA 0.11 0.08 0.48 -0.75 4.58 4.50 1ardA7 CYS 106 HB2 0.23 0.15 0.12 -0.04 2.97 3.44 1ardA7 CYS 106 HB3 0.11 -0.13 0.17 -0.04 2.97 3.08 1ardA7 GLU 107 H 0.07 0.43 0.35 -0.55 8.60 8.90 1ardA7 GLU 107 HA 0.02 0.05 0.22 -0.75 4.29 3.83 1ardA7 GLU 107 HB2 0.07 -0.04 0.13 -0.04 2.09 2.22 1ardA7 GLU 107 HB3 0.03 0.05 0.01 -0.04 1.99 2.03 1ardA7 GLU 107 HG2 0.06 0.07 0.10 -0.04 2.34 2.53 1ardA7 GLU 107 HG3 0.05 -0.00 0.05 -0.04 2.34 2.40 1ardA7 VAL 108 H -0.11 -0.09 -0.74 -0.55 8.24 6.75 1ardA7 VAL 108 HA -0.15 0.11 0.43 -0.75 4.13 3.76 1ardA7 VAL 108 HB -0.48 -0.13 0.08 -0.04 2.12 1.55 1ardA7 VAL 108 HG13 -1.00 0.03 -0.07 -0.04 0.97 -0.11 1ardA7 VAL 108 HG23 -0.32 0.01 -0.00 -0.04 0.95 0.60 1ardA7 CYS 109 H 0.02 0.02 -0.01 -0.55 8.50 7.98 1ardA7 CYS 109 HA -0.01 0.24 0.81 -0.75 4.58 4.86 1ardA7 CYS 109 HB2 0.10 0.03 0.11 -0.04 2.97 3.17 1ardA7 CYS 109 HB3 0.20 -0.00 -0.01 -0.04 2.97 3.12 1ardA7 THR 110 H -0.01 0.21 -0.66 -0.55 8.28 7.27 1ardA7 THR 110 HA -0.00 -0.11 -0.13 -0.75 4.39 3.40 1ardA7 THR 110 HB -0.02 -0.06 0.01 -0.04 4.32 4.21 1ardA7 THR 110 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.05 1ardA7 ARG 111 H -0.00 0.00 -0.15 -0.55 8.46 7.75 1ardA7 ARG 111 HA -0.17 0.26 1.06 -0.75 4.34 4.73 1ardA7 ARG 111 HB2 -0.14 -0.14 0.02 -0.04 1.90 1.60 1ardA7 ARG 111 HB3 -0.59 0.06 -0.05 -0.04 1.80 1.18 1ardA7 ARG 111 HG2 -0.18 0.02 0.07 -0.04 1.67 1.54 1ardA7 ARG 111 HG3 -0.05 0.21 -0.09 -0.04 1.67 1.69 1ardA7 ARG 111 HD2 -0.25 -0.05 -0.02 -0.04 3.22 2.86 1ardA7 ARG 111 HD3 -0.16 -0.01 0.01 -0.04 3.22 3.03 1ardA7 ALA 112 H -0.27 0.16 0.16 -0.55 8.40 7.90 1ardA7 ALA 112 HA -0.02 0.39 0.92 -0.75 4.34 4.87 1ardA7 ALA 112 HB3 -0.07 0.00 0.05 -0.04 1.41 1.36 1ardA7 PHE 113 H 0.16 0.43 0.18 -0.55 8.34 8.56 1ardA7 PHE 113 HA 0.07 0.12 0.61 -0.75 4.62 4.66 1ardA7 PHE 113 HB2 0.08 0.08 -0.03 -0.04 3.15 3.24 1ardA7 PHE 113 HB3 0.09 -0.18 0.13 -0.04 3.06 3.06 1ardA7 PHE 113 HD2 0.08 -0.05 -0.12 -0.04 7.28 7.15 1ardA7 PHE 113 HE2 -0.20 -0.04 -0.08 -0.04 7.38 7.02 1ardA7 PHE 113 HZ -0.59 0.00 -0.07 -0.04 7.32 6.61 1ardA7 ALA 114 H 0.26 0.18 0.15 -0.55 8.40 8.45 1ardA7 ALA 114 HA 0.09 0.15 0.56 -0.75 4.34 4.39 1ardA7 ALA 114 HB3 0.08 0.02 0.10 -0.04 1.41 1.56 1ardA7 ARG 115 H -0.06 0.14 -0.26 -0.55 8.46 7.72 1ardA7 ARG 115 HA -0.17 0.22 0.63 -0.75 4.34 4.27 1ardA7 ARG 115 HB2 -1.22 -0.07 -0.10 -0.04 1.90 0.48 1ardA7 ARG 115 HB3 -0.39 -0.07 0.06 -0.04 1.80 1.36 1ardA7 ARG 115 HG2 -0.15 0.32 -0.05 -0.04 1.67 1.75 1ardA7 ARG 115 HG3 -0.32 -0.10 -0.53 -0.04 1.67 0.68 1ardA7 ARG 115 HD2 -0.07 0.06 -0.05 -0.04 3.22 3.12 1ardA7 ARG 115 HD3 -0.17 -0.03 -0.06 -0.04 3.22 2.91 1ardA7 GLN 116 H -0.76 0.21 0.13 -0.55 8.47 7.51 1ardA7 GLN 116 HA -0.79 0.15 0.50 -0.75 4.36 3.46 1ardA7 GLN 116 HB2 -0.50 0.05 0.04 -0.04 2.15 1.69 1ardA7 GLN 116 HB3 -2.41 0.08 0.13 -0.04 2.02 -0.22 1ardA7 GLN 116 HG2 -0.47 -0.11 0.24 -0.04 2.40 2.02 1ardA7 GLN 116 HG3 -0.28 0.04 0.11 -0.04 2.39 2.22 1ardA7 GLN 116 HE21 -0.14 -0.02 0.09 -0.04 6.97 6.85 1ardA7 GLN 116 HE22 -0.02 0.07 0.05 -0.04 7.69 7.75 1ardA7 GLU 117 H -0.28 0.17 0.06 -0.55 8.60 8.00 1ardA7 GLU 117 HA -0.10 0.05 0.30 -0.75 4.29 3.79 1ardA7 GLU 117 HB2 0.00 0.09 -0.10 -0.04 2.09 2.05 1ardA7 GLU 117 HB3 -0.06 0.07 0.09 -0.04 1.99 2.05 1ardA7 GLU 117 HG2 -0.07 0.12 0.00 -0.04 2.34 2.35 1ardA7 GLU 117 HG3 -0.17 -0.05 0.11 -0.04 2.34 2.18 1ardA7 HIS 118 H -0.15 -0.03 -1.02 -0.55 8.41 6.66 1ardA7 HIS 118 HA -0.27 0.05 0.30 -0.75 4.63 3.96 1ardA7 HIS 118 HB2 -0.38 0.27 0.06 -0.04 3.26 3.17 1ardA7 HIS 118 HB3 -0.80 0.05 -0.02 -0.04 3.20 2.38 1ardA7 HIS 118 HD2 0.17 -0.06 0.05 -0.04 6.97 7.09 1ardA7 HIS 118 HE1 -0.03 0.04 -0.06 -0.04 7.75 7.66 1ardA7 LEU 119 H -0.27 0.58 0.08 -0.55 8.37 8.22 1ardA7 LEU 119 HA -0.27 0.06 0.38 -0.75 4.35 3.76 1ardA7 LEU 119 HB2 0.22 0.05 -0.03 -0.04 1.64 1.85 1ardA7 LEU 119 HB3 0.02 0.07 0.18 -0.04 1.64 1.87 1ardA7 LEU 119 HG 0.25 -0.02 -0.18 -0.04 1.64 1.66 1ardA7 LEU 119 HD13 0.34 -0.03 -0.18 -0.04 0.93 1.02 1ardA7 LEU 119 HD23 0.28 -0.01 -0.17 -0.04 0.89 0.95 1ardA7 LYS 120 H -0.00 0.19 -0.17 -0.55 8.42 7.88 1ardA7 LYS 120 HA 0.15 0.01 0.32 -0.75 4.32 4.04 1ardA7 LYS 120 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.78 1ardA7 LYS 120 HB3 -0.03 0.05 0.09 -0.04 1.79 1.86 1ardA7 LYS 120 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 1ardA7 LYS 120 HG3 -0.02 0.05 -0.14 -0.04 1.46 1.32 1ardA7 LYS 120 HD2 -0.11 0.03 -0.02 -0.04 1.69 1.56 1ardA7 LYS 120 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 1ardA7 LYS 120 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 1ardA7 LYS 120 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1ardA7 ARG 121 H -0.03 0.66 -0.09 -0.55 8.46 8.45 1ardA7 ARG 121 HA -0.02 -0.02 0.33 -0.75 4.34 3.89 1ardA7 ARG 121 HB2 -0.05 0.06 0.10 -0.04 1.90 1.98 1ardA7 ARG 121 HB3 -0.08 0.07 -0.01 -0.04 1.80 1.74 1ardA7 ARG 121 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.54 1ardA7 ARG 121 HG3 -0.04 0.01 0.07 -0.04 1.67 1.67 1ardA7 ARG 121 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 1ardA7 ARG 121 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 1ardA7 HIS 122 H -0.00 0.39 -0.47 -0.55 8.41 7.77 1ardA7 HIS 122 HA -0.09 0.00 0.53 -0.75 4.63 4.31 1ardA7 HIS 122 HB2 -0.21 -0.05 0.10 -0.04 3.26 3.06 1ardA7 HIS 122 HB3 -0.22 0.06 0.35 -0.04 3.20 3.36 1ardA7 HIS 122 HD2 0.05 -0.07 -0.07 -0.04 6.97 6.84 1ardA7 HIS 122 HE1 0.04 0.03 -0.04 -0.04 7.75 7.73 1ardA7 TYR 123 H 0.21 0.91 0.17 -0.55 8.29 9.03 1ardA7 TYR 123 HA -0.02 -0.07 0.31 -0.75 4.56 4.03 1ardA7 TYR 123 HB2 0.04 0.15 0.20 -0.04 3.06 3.41 1ardA7 TYR 123 HB3 0.01 0.02 -0.05 -0.04 2.98 2.91 1ardA7 TYR 123 HD2 0.11 -0.01 -0.11 -0.04 7.15 7.10 1ardA7 TYR 123 HE2 0.09 0.01 -0.03 -0.04 6.85 6.88 1ardA7 ARG 124 H 0.01 0.35 -0.67 -0.55 8.46 7.61 1ardA7 ARG 124 HA 0.01 -0.00 0.37 -0.75 4.34 3.97 1ardA7 ARG 124 HB2 -0.02 -0.09 0.13 -0.04 1.90 1.89 1ardA7 ARG 124 HB3 -0.04 0.41 0.16 -0.04 1.80 2.28 1ardA7 ARG 124 HG2 -0.09 0.03 -0.25 -0.04 1.67 1.32 1ardA7 ARG 124 HG3 -0.05 -0.04 -0.20 -0.04 1.67 1.34 1ardA7 ARG 124 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.07 1ardA7 ARG 124 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 1ardA7 SER 125 H -0.32 0.98 -0.19 -0.55 8.46 8.38 1ardA7 SER 125 HA -0.14 0.02 0.43 -0.75 4.49 4.06 1ardA7 SER 125 HB2 -0.30 -0.07 0.13 -0.04 3.95 3.67 1ardA7 SER 125 HB3 -0.21 -0.06 0.12 -0.04 3.93 3.74 1ardA7 HIS 126 H -0.10 1.18 -0.30 -0.55 8.41 8.65 1ardA7 HIS 126 HA -0.03 0.13 0.92 -0.75 4.63 4.90 1ardA7 HIS 126 HB2 0.04 0.08 0.12 -0.04 3.26 3.46 1ardA7 HIS 126 HB3 0.01 -0.08 0.12 -0.04 3.20 3.20 1ardA7 HIS 126 HD2 -0.52 -0.09 -0.02 -0.04 6.97 6.29 1ardA7 HIS 126 HE1 -0.00 0.02 -0.09 -0.04 7.75 7.64 1ardA7 THR 127 H 0.05 0.46 -0.10 -0.55 8.28 8.14 1ardA7 THR 127 HA 0.07 0.10 0.86 -0.75 4.39 4.66 1ardA7 THR 127 HB 0.04 -0.03 0.00 -0.04 4.32 4.30 1ardA7 THR 127 HG23 0.17 0.05 -0.30 -0.04 1.22 1.10 1ardA7 ASN 128 H 0.03 0.20 -0.13 -0.55 8.53 8.08 1ardA7 ASN 128 HA 0.01 0.05 0.40 -0.75 4.76 4.46 1ardA7 ASN 128 HB2 -0.00 0.34 0.00 -0.04 2.88 3.18 1ardA7 ASN 128 HB3 0.00 -0.12 -0.04 -0.04 2.79 2.59 1ardA7 ASN 128 HD21 -0.00 -0.05 -0.00 -0.04 7.03 6.93 1ardA7 ASN 128 HD22 -0.01 0.08 0.09 -0.04 7.74 7.85 1ardA7 GLU 129 H 0.02 0.20 0.04 -0.55 8.60 8.31 1ardA7 GLU 129 HA 0.01 0.07 0.64 -0.75 4.29 4.26 1ardA7 GLU 129 HB2 0.02 0.05 0.11 -0.04 2.09 2.22 1ardA7 GLU 129 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 1ardA7 GLU 129 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.20 1ardA7 GLU 129 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 1ardA7 LYS 130 H 0.01 0.10 0.11 -0.55 8.42 8.09 1ardA7 LYS 130 HA 0.01 0.15 0.33 -0.75 4.32 4.06 1ardA7 LYS 130 HB2 0.01 0.02 -0.42 -0.04 1.87 1.44 1ardA7 LYS 130 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1ardA7 LYS 130 HG2 0.02 -0.04 0.09 -0.04 1.46 1.48 1ardA7 LYS 130 HG3 0.02 0.20 0.08 -0.04 1.46 1.72 1ardA7 LYS 130 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1ardA7 LYS 130 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1ardA7 LYS 130 HE2 0.02 -0.00 -0.14 -0.04 2.99 2.83 1ardA7 LYS 130 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88