============================================================================= 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 2.577 -8.285 -3.197 -99.200 -91.000 PHE 12 1.000 4.779 -10.904 5.501 -99.200 -91.000 HIS 17 0.900 9.169 -13.319 2.220 -99.200 -91.000 HIS 21 0.900 1.346 -14.432 7.791 -99.200 -91.000 TYR 22 0.840 -4.113 -15.361 3.565 -99.200 -91.000 HIS 25 0.900 -3.192 -15.341 9.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA3 ARG 102 H -0.06 0.13 0.03 -0.55 8.46 8.01 1ardA3 ARG 102 HA -0.08 -0.03 0.09 -0.75 4.34 3.57 1ardA3 ARG 102 HB2 -0.10 -0.03 0.11 -0.04 1.90 1.84 1ardA3 ARG 102 HB3 -0.06 -0.00 0.05 -0.04 1.80 1.75 1ardA3 ARG 102 HG2 -0.09 0.02 -0.13 -0.04 1.67 1.42 1ardA3 ARG 102 HG3 -0.10 -0.03 0.04 -0.04 1.67 1.55 1ardA3 ARG 102 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.14 1ardA3 ARG 102 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1ardA3 SER 103 H -0.09 0.22 0.06 -0.55 8.46 8.10 1ardA3 SER 103 HA -0.36 0.15 0.99 -0.75 4.49 4.52 1ardA3 SER 103 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.92 1ardA3 SER 103 HB3 0.00 0.14 0.02 -0.04 3.93 4.06 1ardA3 PHE 104 H -0.92 0.11 0.09 -0.55 8.34 7.08 1ardA3 PHE 104 HA 0.06 0.01 0.29 -0.75 4.62 4.23 1ardA3 PHE 104 HB2 0.14 -0.02 0.01 -0.04 3.15 3.24 1ardA3 PHE 104 HB3 0.12 -0.01 0.02 -0.04 3.06 3.14 1ardA3 PHE 104 HD2 0.06 0.05 -0.07 -0.04 7.28 7.28 1ardA3 PHE 104 HE2 0.02 0.05 0.00 -0.04 7.38 7.41 1ardA3 PHE 104 HZ 0.01 0.02 0.04 -0.04 7.32 7.35 1ardA3 VAL 105 H 0.17 0.15 0.08 -0.55 8.24 8.09 1ardA3 VAL 105 HA 0.07 0.25 0.66 -0.75 4.13 4.36 1ardA3 VAL 105 HB 0.03 -0.05 -0.01 -0.04 2.12 2.06 1ardA3 VAL 105 HG13 -0.02 -0.02 -0.45 -0.04 0.97 0.44 1ardA3 VAL 105 HG23 0.00 0.06 -0.28 -0.04 0.95 0.69 1ardA3 CYS 106 H 0.13 0.74 0.12 -0.55 8.50 8.94 1ardA3 CYS 106 HA 0.13 0.05 0.42 -0.75 4.58 4.43 1ardA3 CYS 106 HB2 0.28 0.17 0.20 -0.04 2.97 3.59 1ardA3 CYS 106 HB3 0.13 -0.33 0.34 -0.04 2.97 3.07 1ardA3 GLU 107 H 0.09 0.18 0.36 -0.55 8.60 8.69 1ardA3 GLU 107 HA 0.02 0.11 0.28 -0.75 4.29 3.95 1ardA3 GLU 107 HB2 0.04 0.04 0.11 -0.04 2.09 2.23 1ardA3 GLU 107 HB3 0.07 0.03 0.17 -0.04 1.99 2.23 1ardA3 GLU 107 HG2 0.13 -0.08 0.06 -0.04 2.34 2.41 1ardA3 GLU 107 HG3 0.04 0.07 -0.33 -0.04 2.34 2.08 1ardA3 VAL 108 H -0.08 -0.13 -0.57 -0.55 8.24 6.90 1ardA3 VAL 108 HA -0.13 0.14 0.44 -0.75 4.13 3.82 1ardA3 VAL 108 HB -0.52 -0.16 0.11 -0.04 2.12 1.51 1ardA3 VAL 108 HG13 -1.00 0.02 -0.07 -0.04 0.97 -0.12 1ardA3 VAL 108 HG23 -0.20 0.02 0.01 -0.04 0.95 0.73 1ardA3 CYS 109 H -0.01 -0.10 0.04 -0.55 8.50 7.88 1ardA3 CYS 109 HA -0.01 0.22 0.72 -0.75 4.58 4.76 1ardA3 CYS 109 HB2 0.10 0.05 0.02 -0.04 2.97 3.10 1ardA3 CYS 109 HB3 0.24 0.00 0.03 -0.04 2.97 3.20 1ardA3 THR 110 H 0.03 0.28 0.19 -0.55 8.28 8.22 1ardA3 THR 110 HA -0.00 0.02 -0.03 -0.75 4.39 3.62 1ardA3 THR 110 HB -0.02 -0.11 0.11 -0.04 4.32 4.26 1ardA3 THR 110 HG23 -0.01 -0.03 -0.58 -0.04 1.22 0.56 1ardA3 ARG 111 H -0.02 -0.05 0.13 -0.55 8.46 7.97 1ardA3 ARG 111 HA -0.22 0.24 0.83 -0.75 4.34 4.44 1ardA3 ARG 111 HB2 -0.19 -0.12 0.13 -0.04 1.90 1.68 1ardA3 ARG 111 HB3 -0.73 0.09 -0.06 -0.04 1.80 1.07 1ardA3 ARG 111 HG2 -0.16 0.08 -0.04 -0.04 1.67 1.50 1ardA3 ARG 111 HG3 -0.05 -0.02 -0.19 -0.04 1.67 1.37 1ardA3 ARG 111 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 1ardA3 ARG 111 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.07 1ardA3 ALA 112 H -0.33 0.19 0.18 -0.55 8.40 7.89 1ardA3 ALA 112 HA -0.12 0.31 0.91 -0.75 4.34 4.68 1ardA3 ALA 112 HB3 -0.10 0.04 0.04 -0.04 1.41 1.34 1ardA3 PHE 113 H 0.16 0.45 0.19 -0.55 8.34 8.58 1ardA3 PHE 113 HA 0.09 0.17 0.73 -0.75 4.62 4.85 1ardA3 PHE 113 HB2 0.11 0.07 -0.05 -0.04 3.15 3.25 1ardA3 PHE 113 HB3 0.19 -0.20 0.12 -0.04 3.06 3.13 1ardA3 PHE 113 HD2 0.08 -0.04 -0.10 -0.04 7.28 7.18 1ardA3 PHE 113 HE2 -0.17 -0.03 -0.08 -0.04 7.38 7.06 1ardA3 PHE 113 HZ -0.55 0.00 -0.09 -0.04 7.32 6.64 1ardA3 ALA 114 H 0.28 0.09 0.18 -0.55 8.40 8.40 1ardA3 ALA 114 HA 0.11 0.20 0.71 -0.75 4.34 4.61 1ardA3 ALA 114 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 1ardA3 ARG 115 H -0.21 0.01 0.11 -0.55 8.46 7.82 1ardA3 ARG 115 HA -0.08 0.32 0.98 -0.75 4.34 4.80 1ardA3 ARG 115 HB2 -0.94 -0.15 0.03 -0.04 1.90 0.81 1ardA3 ARG 115 HB3 -0.28 0.00 0.14 -0.04 1.80 1.62 1ardA3 ARG 115 HG2 -0.18 0.05 -0.23 -0.04 1.67 1.27 1ardA3 ARG 115 HG3 -0.69 0.01 0.03 -0.04 1.67 0.98 1ardA3 ARG 115 HD2 -0.05 0.06 -0.00 -0.04 3.22 3.19 1ardA3 ARG 115 HD3 -0.15 -0.03 0.02 -0.04 3.22 3.02 1ardA3 GLN 116 H -0.25 0.23 0.18 -0.55 8.47 8.09 1ardA3 GLN 116 HA -0.64 0.15 0.52 -0.75 4.36 3.64 1ardA3 GLN 116 HB2 -0.33 0.04 0.04 -0.04 2.15 1.86 1ardA3 GLN 116 HB3 -0.80 0.05 0.10 -0.04 2.02 1.33 1ardA3 GLN 116 HG2 -0.72 0.08 0.06 -0.04 2.40 1.78 1ardA3 GLN 116 HG3 -0.59 -0.02 0.07 -0.04 2.39 1.82 1ardA3 GLN 116 HE21 -0.09 0.05 0.04 -0.04 6.97 6.92 1ardA3 GLN 116 HE22 -0.08 0.02 0.05 -0.04 7.69 7.63 1ardA3 GLU 117 H -0.19 0.11 -0.01 -0.55 8.60 7.97 1ardA3 GLU 117 HA -0.08 0.09 0.36 -0.75 4.29 3.91 1ardA3 GLU 117 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 1ardA3 GLU 117 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 1ardA3 GLU 117 HG2 -0.10 -0.04 0.09 -0.04 2.34 2.25 1ardA3 GLU 117 HG3 -0.04 0.11 0.04 -0.04 2.34 2.41 1ardA3 HIS 118 H -0.15 0.03 -0.53 -0.55 8.41 7.21 1ardA3 HIS 118 HA -0.27 0.10 0.27 -0.75 4.63 3.97 1ardA3 HIS 118 HB2 -0.34 0.16 0.04 -0.04 3.26 3.08 1ardA3 HIS 118 HB3 -0.96 0.08 -0.04 -0.04 3.20 2.24 1ardA3 HIS 118 HD2 0.16 -0.04 0.10 -0.04 6.97 7.13 1ardA3 HIS 118 HE1 -0.02 0.06 -0.01 -0.04 7.75 7.74 1ardA3 LEU 119 H -0.16 0.21 -0.30 -0.55 8.37 7.57 1ardA3 LEU 119 HA -0.08 0.06 0.39 -0.75 4.35 3.97 1ardA3 LEU 119 HB2 0.29 0.01 0.02 -0.04 1.64 1.92 1ardA3 LEU 119 HB3 0.01 0.12 0.19 -0.04 1.64 1.91 1ardA3 LEU 119 HG 0.19 0.03 -0.11 -0.04 1.64 1.71 1ardA3 LEU 119 HD13 0.38 -0.02 -0.16 -0.04 0.93 1.09 1ardA3 LEU 119 HD23 0.26 -0.01 -0.11 -0.04 0.89 0.99 1ardA3 LYS 120 H -0.01 0.46 0.02 -0.55 8.42 8.34 1ardA3 LYS 120 HA 0.15 0.02 0.36 -0.75 4.32 4.09 1ardA3 LYS 120 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.88 1ardA3 LYS 120 HB3 -0.03 -0.04 0.17 -0.04 1.79 1.84 1ardA3 LYS 120 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.35 1ardA3 LYS 120 HG3 -0.01 0.07 -0.17 -0.04 1.46 1.30 1ardA3 LYS 120 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1ardA3 LYS 120 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 1ardA3 LYS 120 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1ardA3 LYS 120 HE3 -0.07 0.05 -0.03 -0.04 2.99 2.89 1ardA3 ARG 121 H -0.02 0.56 0.04 -0.55 8.46 8.49 1ardA3 ARG 121 HA -0.01 0.01 0.32 -0.75 4.34 3.90 1ardA3 ARG 121 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1ardA3 ARG 121 HB3 -0.05 0.03 -0.05 -0.04 1.80 1.68 1ardA3 ARG 121 HG2 -0.03 -0.05 -0.02 -0.04 1.67 1.53 1ardA3 ARG 121 HG3 -0.03 0.03 0.05 -0.04 1.67 1.68 1ardA3 ARG 121 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1ardA3 ARG 121 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 1ardA3 HIS 122 H 0.01 0.29 -0.74 -0.55 8.41 7.43 1ardA3 HIS 122 HA -0.12 -0.02 0.47 -0.75 4.63 4.21 1ardA3 HIS 122 HB2 -0.29 -0.06 0.13 -0.04 3.26 3.01 1ardA3 HIS 122 HB3 -0.19 0.10 0.42 -0.04 3.20 3.49 1ardA3 HIS 122 HD2 0.02 -0.06 0.03 -0.04 6.97 6.92 1ardA3 HIS 122 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 1ardA3 TYR 123 H 0.15 0.83 0.22 -0.55 8.29 8.93 1ardA3 TYR 123 HA -0.19 -0.13 0.38 -0.75 4.56 3.86 1ardA3 TYR 123 HB2 0.01 0.22 0.28 -0.04 3.06 3.53 1ardA3 TYR 123 HB3 -0.01 0.03 -0.06 -0.04 2.98 2.90 1ardA3 TYR 123 HD2 0.10 0.01 -0.08 -0.04 7.15 7.13 1ardA3 TYR 123 HE2 0.08 -0.00 -0.02 -0.04 6.85 6.87 1ardA3 ARG 124 H 0.01 0.35 -0.55 -0.55 8.46 7.72 1ardA3 ARG 124 HA 0.01 0.04 0.27 -0.75 4.34 3.90 1ardA3 ARG 124 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1ardA3 ARG 124 HB3 -0.03 0.29 0.15 -0.04 1.80 2.17 1ardA3 ARG 124 HG2 -0.07 0.04 -0.76 -0.04 1.67 0.84 1ardA3 ARG 124 HG3 -0.04 -0.12 -0.06 -0.04 1.67 1.41 1ardA3 ARG 124 HD2 -0.13 0.15 0.20 -0.04 3.22 3.40 1ardA3 ARG 124 HD3 -0.09 -0.15 0.02 -0.04 3.22 2.96 1ardA3 SER 125 H -0.26 0.65 -0.36 -0.55 8.46 7.96 1ardA3 SER 125 HA -0.10 0.04 0.39 -0.75 4.49 4.08 1ardA3 SER 125 HB2 -0.22 -0.07 -0.03 -0.04 3.95 3.59 1ardA3 SER 125 HB3 -0.17 -0.05 0.09 -0.04 3.93 3.76 1ardA3 HIS 126 H -0.37 0.28 0.08 -0.55 8.41 7.85 1ardA3 HIS 126 HA -0.03 -0.01 0.39 -0.75 4.63 4.23 1ardA3 HIS 126 HB2 0.05 0.05 0.12 -0.04 3.26 3.44 1ardA3 HIS 126 HB3 0.01 -0.07 0.13 -0.04 3.20 3.24 1ardA3 HIS 126 HD2 -0.73 -0.06 0.04 -0.04 6.97 6.18 1ardA3 HIS 126 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 1ardA3 THR 127 H 0.04 0.43 -1.07 -0.55 8.28 7.13 1ardA3 THR 127 HA 0.06 0.02 0.88 -0.75 4.39 4.60 1ardA3 THR 127 HB 0.03 -0.11 0.02 -0.04 4.32 4.22 1ardA3 THR 127 HG23 0.15 0.02 -0.31 -0.04 1.22 1.04 1ardA3 ASN 128 H 0.03 0.13 0.06 -0.55 8.53 8.19 1ardA3 ASN 128 HA 0.01 0.12 0.31 -0.75 4.76 4.43 1ardA3 ASN 128 HB2 0.01 -0.04 -0.02 -0.04 2.88 2.79 1ardA3 ASN 128 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1ardA3 ASN 128 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1ardA3 ASN 128 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 1ardA3 GLU 129 H 0.01 -0.03 -0.59 -0.55 8.60 7.44 1ardA3 GLU 129 HA -0.00 0.01 0.51 -0.75 4.29 4.06 1ardA3 GLU 129 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1ardA3 GLU 129 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 1ardA3 GLU 129 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1ardA3 GLU 129 HG3 0.00 0.00 -0.06 -0.04 2.34 2.24 1ardA3 LYS 130 H -0.01 0.18 0.18 -0.55 8.42 8.23 1ardA3 LYS 130 HA -0.01 0.19 0.16 -0.75 4.32 3.90 1ardA3 LYS 130 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1ardA3 LYS 130 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 1ardA3 LYS 130 HG2 -0.02 0.08 0.01 -0.04 1.46 1.50 1ardA3 LYS 130 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 1ardA3 LYS 130 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1ardA3 LYS 130 HD3 -0.02 0.06 0.05 -0.04 1.68 1.73 1ardA3 LYS 130 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1ardA3 LYS 130 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90