============================================================================= 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 2.713 -7.972 -3.196 -99.200 -91.000 PHE 12 1.000 4.584 -11.154 5.391 -99.200 -91.000 HIS 17 0.900 9.234 -13.254 2.265 -99.200 -91.000 HIS 21 0.900 1.165 -14.491 7.799 -99.200 -91.000 TYR 22 0.840 -4.226 -15.237 3.445 -99.200 -91.000 HIS 25 0.900 -3.264 -15.595 9.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA9 ARG 102 H -0.07 0.04 0.09 -0.55 8.46 7.97 1ardA9 ARG 102 HA -0.11 -0.04 0.11 -0.75 4.34 3.55 1ardA9 ARG 102 HB2 -0.08 -0.02 0.15 -0.04 1.90 1.91 1ardA9 ARG 102 HB3 -0.06 -0.01 0.06 -0.04 1.80 1.75 1ardA9 ARG 102 HG2 -0.05 0.00 -0.07 -0.04 1.67 1.50 1ardA9 ARG 102 HG3 -0.05 -0.01 -0.02 -0.04 1.67 1.55 1ardA9 ARG 102 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.14 1ardA9 ARG 102 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 1ardA9 SER 103 H -0.11 0.23 0.11 -0.55 8.46 8.14 1ardA9 SER 103 HA -0.33 0.20 0.84 -0.75 4.49 4.45 1ardA9 SER 103 HB2 -0.06 -0.08 -0.13 -0.04 3.95 3.64 1ardA9 SER 103 HB3 -0.03 0.02 -0.15 -0.04 3.93 3.73 1ardA9 PHE 104 H -0.14 0.20 0.10 -0.55 8.34 7.95 1ardA9 PHE 104 HA 0.07 0.09 0.53 -0.75 4.62 4.55 1ardA9 PHE 104 HB2 0.14 -0.02 0.10 -0.04 3.15 3.33 1ardA9 PHE 104 HB3 0.12 0.01 -0.00 -0.04 3.06 3.15 1ardA9 PHE 104 HD2 0.05 0.05 -0.12 -0.04 7.28 7.22 1ardA9 PHE 104 HE2 0.01 0.05 -0.04 -0.04 7.38 7.36 1ardA9 PHE 104 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1ardA9 VAL 105 H 0.17 0.23 0.20 -0.55 8.24 8.29 1ardA9 VAL 105 HA 0.12 0.41 0.70 -0.75 4.13 4.60 1ardA9 VAL 105 HB 0.06 -0.00 -0.13 -0.04 2.12 2.00 1ardA9 VAL 105 HG13 -0.00 -0.04 -0.54 -0.04 0.97 0.35 1ardA9 VAL 105 HG23 0.02 0.04 -0.32 -0.04 0.95 0.66 1ardA9 CYS 106 H 0.13 0.69 0.16 -0.55 8.50 8.94 1ardA9 CYS 106 HA 0.20 0.09 0.47 -0.75 4.58 4.58 1ardA9 CYS 106 HB2 0.28 0.20 0.15 -0.04 2.97 3.56 1ardA9 CYS 106 HB3 0.14 -0.20 0.13 -0.04 2.97 3.00 1ardA9 GLU 107 H 0.14 0.23 0.27 -0.55 8.60 8.70 1ardA9 GLU 107 HA 0.05 0.10 0.29 -0.75 4.29 3.97 1ardA9 GLU 107 HB2 0.11 0.01 0.03 -0.04 2.09 2.19 1ardA9 GLU 107 HB3 0.06 0.04 0.15 -0.04 1.99 2.21 1ardA9 GLU 107 HG2 0.11 0.02 0.08 -0.04 2.34 2.50 1ardA9 GLU 107 HG3 0.12 0.15 0.17 -0.04 2.34 2.74 1ardA9 VAL 108 H -0.04 -0.21 -1.04 -0.55 8.24 6.40 1ardA9 VAL 108 HA -0.13 0.24 0.78 -0.75 4.13 4.27 1ardA9 VAL 108 HB -0.40 -0.15 0.08 -0.04 2.12 1.62 1ardA9 VAL 108 HG13 -1.04 0.04 -0.12 -0.04 0.97 -0.20 1ardA9 VAL 108 HG23 -0.35 0.02 -0.09 -0.04 0.95 0.49 1ardA9 CYS 109 H 0.09 -0.01 0.02 -0.55 8.50 8.06 1ardA9 CYS 109 HA 0.01 0.26 0.74 -0.75 4.58 4.84 1ardA9 CYS 109 HB2 0.10 0.06 0.12 -0.04 2.97 3.21 1ardA9 CYS 109 HB3 0.23 0.02 0.02 -0.04 2.97 3.20 1ardA9 THR 110 H 0.01 0.18 -0.59 -0.55 8.28 7.34 1ardA9 THR 110 HA 0.02 0.04 0.08 -0.75 4.39 3.78 1ardA9 THR 110 HB -0.00 -0.05 0.02 -0.04 4.32 4.24 1ardA9 THR 110 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 1ardA9 ARG 111 H 0.02 -0.08 -0.16 -0.55 8.46 7.68 1ardA9 ARG 111 HA -0.17 0.28 1.02 -0.75 4.34 4.72 1ardA9 ARG 111 HB2 -0.15 -0.17 0.06 -0.04 1.90 1.60 1ardA9 ARG 111 HB3 -0.70 0.04 -0.07 -0.04 1.80 1.03 1ardA9 ARG 111 HG2 -0.18 0.04 0.04 -0.04 1.67 1.53 1ardA9 ARG 111 HG3 -0.07 0.29 -0.09 -0.04 1.67 1.77 1ardA9 ARG 111 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.17 1ardA9 ARG 111 HD3 -0.19 -0.08 -0.02 -0.04 3.22 2.90 1ardA9 ALA 112 H -0.23 0.22 0.16 -0.55 8.40 8.00 1ardA9 ALA 112 HA -0.00 0.39 0.86 -0.75 4.34 4.83 1ardA9 ALA 112 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.27 1ardA9 PHE 113 H 0.24 0.53 0.31 -0.55 8.34 8.87 1ardA9 PHE 113 HA 0.08 0.22 0.92 -0.75 4.62 5.08 1ardA9 PHE 113 HB2 0.12 0.07 0.07 -0.04 3.15 3.38 1ardA9 PHE 113 HB3 0.13 -0.22 0.16 -0.04 3.06 3.09 1ardA9 PHE 113 HD2 0.10 0.00 -0.06 -0.04 7.28 7.29 1ardA9 PHE 113 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.08 1ardA9 PHE 113 HZ -0.54 0.02 -0.08 -0.04 7.32 6.68 1ardA9 ALA 114 H 0.28 0.14 0.19 -0.55 8.40 8.46 1ardA9 ALA 114 HA 0.11 0.20 0.71 -0.75 4.34 4.61 1ardA9 ALA 114 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 1ardA9 ARG 115 H -0.01 0.07 0.03 -0.55 8.46 7.99 1ardA9 ARG 115 HA -0.05 0.31 0.94 -0.75 4.34 4.79 1ardA9 ARG 115 HB2 -0.96 -0.15 -0.00 -0.04 1.90 0.75 1ardA9 ARG 115 HB3 -0.29 -0.01 0.11 -0.04 1.80 1.58 1ardA9 ARG 115 HG2 -0.35 -0.15 -0.37 -0.04 1.67 0.77 1ardA9 ARG 115 HG3 -0.47 0.06 -0.05 -0.04 1.67 1.16 1ardA9 ARG 115 HD2 -0.07 0.14 0.05 -0.04 3.22 3.30 1ardA9 ARG 115 HD3 -0.05 0.06 -0.12 -0.04 3.22 3.06 1ardA9 GLN 116 H -0.26 0.24 0.16 -0.55 8.47 8.06 1ardA9 GLN 116 HA -0.55 0.14 0.48 -0.75 4.36 3.68 1ardA9 GLN 116 HB2 -0.31 0.02 0.08 -0.04 2.15 1.90 1ardA9 GLN 116 HB3 -0.62 0.06 0.07 -0.04 2.02 1.49 1ardA9 GLN 116 HG2 -0.86 0.09 0.04 -0.04 2.40 1.63 1ardA9 GLN 116 HG3 -0.95 -0.03 0.06 -0.04 2.39 1.43 1ardA9 GLN 116 HE21 -0.09 -0.11 0.17 -0.04 6.97 6.90 1ardA9 GLN 116 HE22 0.03 0.12 0.08 -0.04 7.69 7.88 1ardA9 GLU 117 H -0.17 0.14 0.01 -0.55 8.60 8.04 1ardA9 GLU 117 HA -0.08 0.08 0.33 -0.75 4.29 3.86 1ardA9 GLU 117 HB2 0.03 0.03 -0.01 -0.04 2.09 2.09 1ardA9 GLU 117 HB3 -0.02 0.09 0.04 -0.04 1.99 2.06 1ardA9 GLU 117 HG2 -0.09 -0.05 0.09 -0.04 2.34 2.25 1ardA9 GLU 117 HG3 -0.04 0.11 0.04 -0.04 2.34 2.41 1ardA9 HIS 118 H -0.09 0.02 -0.53 -0.55 8.41 7.27 1ardA9 HIS 118 HA -0.24 0.08 0.27 -0.75 4.63 3.99 1ardA9 HIS 118 HB2 -0.28 0.15 0.08 -0.04 3.26 3.18 1ardA9 HIS 118 HB3 -0.62 0.07 -0.01 -0.04 3.20 2.60 1ardA9 HIS 118 HD2 -0.07 -0.07 -0.10 -0.04 6.97 6.69 1ardA9 HIS 118 HE1 0.06 0.06 0.00 -0.04 7.75 7.83 1ardA9 LEU 119 H -0.27 0.28 -0.23 -0.55 8.37 7.60 1ardA9 LEU 119 HA -0.41 0.06 0.42 -0.75 4.35 3.66 1ardA9 LEU 119 HB2 0.21 0.04 0.01 -0.04 1.64 1.85 1ardA9 LEU 119 HB3 -0.04 0.11 0.21 -0.04 1.64 1.88 1ardA9 LEU 119 HG 0.17 0.01 -0.14 -0.04 1.64 1.64 1ardA9 LEU 119 HD13 0.43 -0.03 -0.15 -0.04 0.93 1.14 1ardA9 LEU 119 HD23 0.25 -0.01 -0.18 -0.04 0.89 0.91 1ardA9 LYS 120 H -0.05 0.49 0.04 -0.55 8.42 8.34 1ardA9 LYS 120 HA 0.09 0.01 0.35 -0.75 4.32 4.01 1ardA9 LYS 120 HB2 -0.06 -0.02 0.06 -0.04 1.87 1.81 1ardA9 LYS 120 HB3 -0.06 -0.04 0.12 -0.04 1.79 1.77 1ardA9 LYS 120 HG2 -0.04 -0.00 -0.09 -0.04 1.46 1.29 1ardA9 LYS 120 HG3 -0.03 0.01 -0.21 -0.04 1.46 1.19 1ardA9 LYS 120 HD2 -0.07 0.03 -0.04 -0.04 1.69 1.57 1ardA9 LYS 120 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1ardA9 LYS 120 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.80 1ardA9 LYS 120 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1ardA9 ARG 121 H -0.04 0.79 0.01 -0.55 8.46 8.67 1ardA9 ARG 121 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 1ardA9 ARG 121 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 1ardA9 ARG 121 HB3 -0.06 0.05 -0.05 -0.04 1.80 1.69 1ardA9 ARG 121 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 1ardA9 ARG 121 HG3 -0.03 0.02 0.04 -0.04 1.67 1.65 1ardA9 ARG 121 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1ardA9 ARG 121 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.14 1ardA9 HIS 122 H -0.02 0.32 -0.62 -0.55 8.41 7.56 1ardA9 HIS 122 HA -0.11 -0.00 0.49 -0.75 4.63 4.26 1ardA9 HIS 122 HB2 -0.22 -0.04 0.14 -0.04 3.26 3.10 1ardA9 HIS 122 HB3 -0.25 0.10 0.42 -0.04 3.20 3.43 1ardA9 HIS 122 HD2 0.03 -0.06 -0.00 -0.04 6.97 6.89 1ardA9 HIS 122 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.69 1ardA9 TYR 123 H 0.16 0.82 0.16 -0.55 8.29 8.88 1ardA9 TYR 123 HA -0.17 -0.07 0.34 -0.75 4.56 3.91 1ardA9 TYR 123 HB2 -0.00 0.23 0.25 -0.04 3.06 3.49 1ardA9 TYR 123 HB3 -0.02 0.00 -0.06 -0.04 2.98 2.87 1ardA9 TYR 123 HD2 0.09 0.01 -0.08 -0.04 7.15 7.13 1ardA9 TYR 123 HE2 0.08 -0.00 -0.02 -0.04 6.85 6.86 1ardA9 ARG 124 H -0.01 0.37 -0.72 -0.55 8.46 7.54 1ardA9 ARG 124 HA 0.01 -0.04 0.33 -0.75 4.34 3.89 1ardA9 ARG 124 HB2 -0.02 -0.10 0.11 -0.04 1.90 1.85 1ardA9 ARG 124 HB3 -0.04 0.35 0.16 -0.04 1.80 2.23 1ardA9 ARG 124 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.54 1ardA9 ARG 124 HG3 -0.09 0.06 -0.22 -0.04 1.67 1.38 1ardA9 ARG 124 HD2 -0.05 -0.01 -0.42 -0.04 3.22 2.69 1ardA9 ARG 124 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.12 1ardA9 SER 125 H -0.32 1.15 -0.16 -0.55 8.46 8.58 1ardA9 SER 125 HA -0.12 0.05 0.50 -0.75 4.49 4.17 1ardA9 SER 125 HB2 -0.22 -0.05 0.12 -0.04 3.95 3.75 1ardA9 SER 125 HB3 -0.18 -0.05 0.13 -0.04 3.93 3.79 1ardA9 HIS 126 H -0.17 1.24 -0.17 -0.55 8.41 8.76 1ardA9 HIS 126 HA -0.06 0.19 0.80 -0.75 4.63 4.81 1ardA9 HIS 126 HB2 -0.05 0.12 0.13 -0.04 3.26 3.42 1ardA9 HIS 126 HB3 -0.05 -0.07 0.09 -0.04 3.20 3.12 1ardA9 HIS 126 HD2 -0.70 -0.07 -0.00 -0.04 6.97 6.16 1ardA9 HIS 126 HE1 0.01 0.04 -0.08 -0.04 7.75 7.67 1ardA9 THR 127 H 0.03 0.38 -0.23 -0.55 8.28 7.90 1ardA9 THR 127 HA 0.07 -0.00 0.36 -0.75 4.39 4.06 1ardA9 THR 127 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1ardA9 THR 127 HG23 0.02 -0.03 0.08 -0.04 1.22 1.25 1ardA9 ASN 128 H 0.04 0.10 -1.26 -0.55 8.53 6.86 1ardA9 ASN 128 HA 0.02 0.14 0.89 -0.75 4.76 5.06 1ardA9 ASN 128 HB2 0.01 0.01 -0.07 -0.04 2.88 2.79 1ardA9 ASN 128 HB3 0.01 0.00 -0.07 -0.04 2.79 2.69 1ardA9 ASN 128 HD21 -0.01 0.29 0.07 -0.04 7.03 7.34 1ardA9 ASN 128 HD22 0.03 -0.06 0.17 -0.04 7.74 7.83 1ardA9 GLU 129 H 0.02 0.12 0.04 -0.55 8.60 8.23 1ardA9 GLU 129 HA 0.03 0.09 0.56 -0.75 4.29 4.21 1ardA9 GLU 129 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 1ardA9 GLU 129 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1ardA9 GLU 129 HG2 0.03 0.12 -0.02 -0.04 2.34 2.42 1ardA9 GLU 129 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 1ardA9 LYS 130 H 0.02 0.13 0.10 -0.55 8.42 8.11 1ardA9 LYS 130 HA 0.01 0.18 0.49 -0.75 4.32 4.25 1ardA9 LYS 130 HB2 0.02 0.07 -0.10 -0.04 1.87 1.83 1ardA9 LYS 130 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1ardA9 LYS 130 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 1ardA9 LYS 130 HG3 0.01 0.14 0.10 -0.04 1.46 1.68 1ardA9 LYS 130 HD2 0.01 -0.03 -0.17 -0.04 1.69 1.46 1ardA9 LYS 130 HD3 0.02 0.12 -0.54 -0.04 1.68 1.23 1ardA9 LYS 130 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1ardA9 LYS 130 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88