============================================================================= 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 3.427 -8.126 -2.828 -99.200 -91.000 PHE 12 1.000 4.729 -11.098 5.533 -99.200 -91.000 HIS 17 0.900 9.326 -13.468 2.214 -99.200 -91.000 HIS 21 0.900 1.297 -14.502 7.915 -99.200 -91.000 TYR 22 0.840 -4.132 -15.201 3.498 -99.200 -91.000 HIS 25 0.900 -3.168 -15.532 9.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA6 ARG 102 H -0.07 0.02 -0.04 -0.55 8.46 7.81 1ardA6 ARG 102 HA -0.05 -0.03 0.17 -0.75 4.34 3.68 1ardA6 ARG 102 HB2 -0.03 -0.00 0.03 -0.04 1.90 1.86 1ardA6 ARG 102 HB3 -0.04 -0.07 0.08 -0.04 1.80 1.73 1ardA6 ARG 102 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.60 1ardA6 ARG 102 HG3 -0.03 0.01 -0.28 -0.04 1.67 1.32 1ardA6 ARG 102 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 1ardA6 ARG 102 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 1ardA6 SER 103 H -0.07 0.22 0.00 -0.55 8.46 8.07 1ardA6 SER 103 HA -0.30 0.04 0.54 -0.75 4.49 4.02 1ardA6 SER 103 HB2 -0.01 -0.08 -0.23 -0.04 3.95 3.58 1ardA6 SER 103 HB3 0.07 0.17 -0.03 -0.04 3.93 4.11 1ardA6 PHE 104 H -0.96 0.10 0.06 -0.55 8.34 6.99 1ardA6 PHE 104 HA 0.07 -0.01 0.34 -0.75 4.62 4.26 1ardA6 PHE 104 HB2 0.15 -0.01 -0.05 -0.04 3.15 3.20 1ardA6 PHE 104 HB3 0.12 -0.01 0.02 -0.04 3.06 3.15 1ardA6 PHE 104 HD2 0.05 0.11 -0.09 -0.04 7.28 7.32 1ardA6 PHE 104 HE2 0.01 0.09 -0.03 -0.04 7.38 7.41 1ardA6 PHE 104 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 1ardA6 VAL 105 H 0.18 0.13 0.11 -0.55 8.24 8.12 1ardA6 VAL 105 HA 0.09 0.44 0.73 -0.75 4.13 4.64 1ardA6 VAL 105 HB 0.05 -0.08 -0.08 -0.04 2.12 1.97 1ardA6 VAL 105 HG13 -0.01 -0.04 -0.52 -0.04 0.97 0.36 1ardA6 VAL 105 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.65 1ardA6 CYS 106 H 0.11 1.07 0.22 -0.55 8.50 9.35 1ardA6 CYS 106 HA 0.14 0.06 0.45 -0.75 4.58 4.48 1ardA6 CYS 106 HB2 0.24 0.16 0.15 -0.04 2.97 3.48 1ardA6 CYS 106 HB3 0.12 -0.29 0.22 -0.04 2.97 2.98 1ardA6 GLU 107 H 0.12 0.26 0.37 -0.55 8.60 8.80 1ardA6 GLU 107 HA 0.04 0.09 0.26 -0.75 4.29 3.92 1ardA6 GLU 107 HB2 0.09 -0.00 0.01 -0.04 2.09 2.15 1ardA6 GLU 107 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1ardA6 GLU 107 HG2 0.10 0.00 0.09 -0.04 2.34 2.49 1ardA6 GLU 107 HG3 0.11 0.19 0.22 -0.04 2.34 2.81 1ardA6 VAL 108 H -0.08 -0.17 -0.94 -0.55 8.24 6.50 1ardA6 VAL 108 HA -0.12 0.17 0.58 -0.75 4.13 4.00 1ardA6 VAL 108 HB -0.41 -0.15 0.12 -0.04 2.12 1.63 1ardA6 VAL 108 HG13 -0.93 0.03 -0.06 -0.04 0.97 -0.03 1ardA6 VAL 108 HG23 -0.29 0.00 -0.03 -0.04 0.95 0.59 1ardA6 CYS 109 H 0.05 -0.01 0.09 -0.55 8.50 8.08 1ardA6 CYS 109 HA 0.01 0.22 0.67 -0.75 4.58 4.73 1ardA6 CYS 109 HB2 0.09 0.05 0.13 -0.04 2.97 3.20 1ardA6 CYS 109 HB3 0.23 0.03 0.06 -0.04 2.97 3.25 1ardA6 THR 110 H 0.00 0.51 -0.41 -0.55 8.28 7.83 1ardA6 THR 110 HA 0.01 -0.06 -0.15 -0.75 4.39 3.43 1ardA6 THR 110 HB -0.01 -0.07 0.02 -0.04 4.32 4.21 1ardA6 THR 110 HG23 -0.01 0.03 -0.27 -0.04 1.22 0.93 1ardA6 ARG 111 H -0.00 -0.04 -0.23 -0.55 8.46 7.63 1ardA6 ARG 111 HA -0.19 0.24 0.72 -0.75 4.34 4.36 1ardA6 ARG 111 HB2 -0.16 -0.14 0.06 -0.04 1.90 1.61 1ardA6 ARG 111 HB3 -0.73 0.04 -0.11 -0.04 1.80 0.96 1ardA6 ARG 111 HG2 -0.20 0.04 0.01 -0.04 1.67 1.48 1ardA6 ARG 111 HG3 -0.07 0.17 -0.12 -0.04 1.67 1.61 1ardA6 ARG 111 HD2 -0.24 -0.07 -0.03 -0.04 3.22 2.84 1ardA6 ARG 111 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 1ardA6 ALA 112 H -0.29 0.20 0.21 -0.55 8.40 7.98 1ardA6 ALA 112 HA -0.04 0.43 1.12 -0.75 4.34 5.10 1ardA6 ALA 112 HB3 -0.06 0.05 0.07 -0.04 1.41 1.42 1ardA6 PHE 113 H 0.24 0.45 0.13 -0.55 8.34 8.61 1ardA6 PHE 113 HA 0.06 0.21 0.88 -0.75 4.62 5.02 1ardA6 PHE 113 HB2 0.05 0.08 -0.00 -0.04 3.15 3.24 1ardA6 PHE 113 HB3 0.06 -0.21 0.12 -0.04 3.06 2.99 1ardA6 PHE 113 HD2 0.07 -0.02 -0.12 -0.04 7.28 7.17 1ardA6 PHE 113 HE2 -0.19 -0.01 -0.10 -0.04 7.38 7.04 1ardA6 PHE 113 HZ -0.55 0.04 -0.10 -0.04 7.32 6.66 1ardA6 ALA 114 H 0.22 0.14 0.16 -0.55 8.40 8.37 1ardA6 ALA 114 HA 0.13 0.20 0.62 -0.75 4.34 4.53 1ardA6 ALA 114 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1ardA6 ARG 115 H -0.07 0.07 -0.07 -0.55 8.46 7.84 1ardA6 ARG 115 HA -0.21 0.31 0.94 -0.75 4.34 4.62 1ardA6 ARG 115 HB2 -0.98 -0.15 -0.03 -0.04 1.90 0.70 1ardA6 ARG 115 HB3 -0.36 -0.01 0.10 -0.04 1.80 1.49 1ardA6 ARG 115 HG2 -0.40 -0.13 -0.30 -0.04 1.67 0.80 1ardA6 ARG 115 HG3 -0.53 0.06 -0.06 -0.04 1.67 1.10 1ardA6 ARG 115 HD2 -0.11 0.13 0.02 -0.04 3.22 3.21 1ardA6 ARG 115 HD3 -0.07 0.06 -0.18 -0.04 3.22 2.98 1ardA6 GLN 116 H -0.59 0.23 0.15 -0.55 8.47 7.72 1ardA6 GLN 116 HA -0.87 0.14 0.52 -0.75 4.36 3.40 1ardA6 GLN 116 HB2 -1.19 0.08 0.12 -0.04 2.15 1.11 1ardA6 GLN 116 HB3 -0.36 0.01 0.13 -0.04 2.02 1.75 1ardA6 GLN 116 HG2 -0.25 -0.02 0.06 -0.04 2.40 2.16 1ardA6 GLN 116 HG3 -0.09 0.08 0.01 -0.04 2.39 2.35 1ardA6 GLN 116 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 1ardA6 GLN 116 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 1ardA6 GLU 117 H -0.24 0.13 0.03 -0.55 8.60 7.98 1ardA6 GLU 117 HA -0.08 0.08 0.33 -0.75 4.29 3.86 1ardA6 GLU 117 HB2 0.01 0.02 -0.01 -0.04 2.09 2.06 1ardA6 GLU 117 HB3 -0.02 0.09 0.04 -0.04 1.99 2.05 1ardA6 GLU 117 HG2 -0.12 -0.04 0.09 -0.04 2.34 2.23 1ardA6 GLU 117 HG3 -0.05 0.11 0.04 -0.04 2.34 2.40 1ardA6 HIS 118 H -0.12 0.02 -0.53 -0.55 8.41 7.23 1ardA6 HIS 118 HA -0.25 0.08 0.27 -0.75 4.63 3.98 1ardA6 HIS 118 HB2 -0.37 0.12 0.01 -0.04 3.26 2.99 1ardA6 HIS 118 HB3 -0.70 0.07 -0.04 -0.04 3.20 2.48 1ardA6 HIS 118 HD2 -0.11 -0.08 -0.11 -0.04 6.97 6.63 1ardA6 HIS 118 HE1 0.02 0.06 -0.01 -0.04 7.75 7.78 1ardA6 LEU 119 H -0.26 0.25 -0.29 -0.55 8.37 7.52 1ardA6 LEU 119 HA -0.29 0.04 0.36 -0.75 4.35 3.71 1ardA6 LEU 119 HB2 0.23 0.00 0.00 -0.04 1.64 1.84 1ardA6 LEU 119 HB3 -0.01 0.13 0.20 -0.04 1.64 1.92 1ardA6 LEU 119 HG 0.23 0.02 -0.14 -0.04 1.64 1.71 1ardA6 LEU 119 HD13 0.38 -0.02 -0.17 -0.04 0.93 1.08 1ardA6 LEU 119 HD23 0.29 -0.01 -0.13 -0.04 0.89 0.99 1ardA6 LYS 120 H -0.01 0.44 -0.00 -0.55 8.42 8.29 1ardA6 LYS 120 HA 0.13 -0.01 0.33 -0.75 4.32 4.02 1ardA6 LYS 120 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.86 1ardA6 LYS 120 HB3 -0.03 -0.00 0.14 -0.04 1.79 1.86 1ardA6 LYS 120 HG2 -0.01 0.04 -0.14 -0.04 1.46 1.31 1ardA6 LYS 120 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1ardA6 LYS 120 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.56 1ardA6 LYS 120 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1ardA6 LYS 120 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1ardA6 LYS 120 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 1ardA6 ARG 121 H -0.02 0.60 -0.05 -0.55 8.46 8.44 1ardA6 ARG 121 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 1ardA6 ARG 121 HB2 -0.04 -0.07 0.06 -0.04 1.90 1.82 1ardA6 ARG 121 HB3 -0.07 0.08 0.07 -0.04 1.80 1.83 1ardA6 ARG 121 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 1ardA6 ARG 121 HG3 -0.05 -0.04 -0.04 -0.04 1.67 1.50 1ardA6 ARG 121 HD2 -0.07 0.10 -0.25 -0.04 3.22 2.95 1ardA6 ARG 121 HD3 -0.05 0.01 -0.30 -0.04 3.22 2.84 1ardA6 HIS 122 H -0.02 0.56 -0.25 -0.55 8.41 8.16 1ardA6 HIS 122 HA -0.12 -0.02 0.37 -0.75 4.63 4.11 1ardA6 HIS 122 HB2 -0.24 -0.05 0.10 -0.04 3.26 3.04 1ardA6 HIS 122 HB3 -0.22 0.09 0.33 -0.04 3.20 3.35 1ardA6 HIS 122 HD2 0.00 -0.07 -0.06 -0.04 6.97 6.80 1ardA6 HIS 122 HE1 -0.00 0.04 -0.03 -0.04 7.75 7.71 1ardA6 TYR 123 H 0.18 0.83 -0.00 -0.55 8.29 8.74 1ardA6 TYR 123 HA -0.08 -0.07 0.36 -0.75 4.56 4.01 1ardA6 TYR 123 HB2 0.03 0.24 0.23 -0.04 3.06 3.52 1ardA6 TYR 123 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.90 1ardA6 TYR 123 HD2 0.11 -0.01 -0.07 -0.04 7.15 7.13 1ardA6 TYR 123 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.88 1ardA6 ARG 124 H 0.04 0.48 -0.32 -0.55 8.46 8.11 1ardA6 ARG 124 HA 0.03 -0.12 0.29 -0.75 4.34 3.79 1ardA6 ARG 124 HB2 -0.01 -0.11 0.13 -0.04 1.90 1.87 1ardA6 ARG 124 HB3 -0.01 0.21 0.20 -0.04 1.80 2.16 1ardA6 ARG 124 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.51 1ardA6 ARG 124 HG3 -0.06 0.10 -0.55 -0.04 1.67 1.12 1ardA6 ARG 124 HD2 -0.02 -0.06 0.16 -0.04 3.22 3.26 1ardA6 ARG 124 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.13 1ardA6 SER 125 H -0.27 0.54 -1.03 -0.55 8.46 7.16 1ardA6 SER 125 HA -0.11 0.17 0.93 -0.75 4.49 4.72 1ardA6 SER 125 HB2 -0.18 -0.09 0.19 -0.04 3.95 3.83 1ardA6 SER 125 HB3 -0.18 -0.06 0.05 -0.04 3.93 3.70 1ardA6 HIS 126 H -0.01 0.50 0.10 -0.55 8.41 8.46 1ardA6 HIS 126 HA -0.06 0.18 0.99 -0.75 4.63 5.00 1ardA6 HIS 126 HB2 0.00 0.11 0.19 -0.04 3.26 3.52 1ardA6 HIS 126 HB3 -0.00 -0.07 0.08 -0.04 3.20 3.16 1ardA6 HIS 126 HD2 -0.61 -0.09 -0.01 -0.04 6.97 6.22 1ardA6 HIS 126 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1ardA6 THR 127 H 0.07 0.08 -0.04 -0.55 8.28 7.85 1ardA6 THR 127 HA 0.05 0.19 0.61 -0.75 4.39 4.48 1ardA6 THR 127 HB 0.11 0.06 -0.24 -0.04 4.32 4.21 1ardA6 THR 127 HG23 0.06 0.03 -0.04 -0.04 1.22 1.23 1ardA6 ASN 128 H 0.03 0.07 -0.03 -0.55 8.53 8.05 1ardA6 ASN 128 HA 0.01 0.12 0.39 -0.75 4.76 4.52 1ardA6 ASN 128 HB2 0.01 0.31 0.00 -0.04 2.88 3.16 1ardA6 ASN 128 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 1ardA6 ASN 128 HD21 0.00 -0.05 0.08 -0.04 7.03 7.02 1ardA6 ASN 128 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.57 1ardA6 GLU 129 H 0.01 0.22 0.13 -0.55 8.60 8.40 1ardA6 GLU 129 HA 0.00 0.23 1.04 -0.75 4.29 4.81 1ardA6 GLU 129 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1ardA6 GLU 129 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1ardA6 GLU 129 HG2 0.01 0.04 -0.29 -0.04 2.34 2.06 1ardA6 GLU 129 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.26 1ardA6 LYS 130 H -0.00 0.20 0.05 -0.55 8.42 8.11 1ardA6 LYS 130 HA -0.01 0.11 0.14 -0.75 4.32 3.80 1ardA6 LYS 130 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.91 1ardA6 LYS 130 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1ardA6 LYS 130 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 1ardA6 LYS 130 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1ardA6 LYS 130 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1ardA6 LYS 130 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1ardA6 LYS 130 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1ardA6 LYS 130 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97