============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 4.197 -7.767 -2.775 -99.200 -91.000 PHE 12 1.000 4.692 -11.553 5.460 -99.200 -91.000 HIS 21 0.900 1.387 -13.934 7.915 -99.200 -91.000 TYR 22 0.840 -4.179 -14.285 3.510 -99.200 -91.000 HIS 25 0.900 -3.144 -15.102 9.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1areA2 ARG 102 H -0.04 0.07 0.03 -0.55 8.46 7.96 1areA2 ARG 102 HA -0.04 -0.04 0.14 -0.75 4.34 3.65 1areA2 ARG 102 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.88 1areA2 ARG 102 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 1areA2 ARG 102 HG2 -0.02 0.00 0.03 -0.04 1.67 1.64 1areA2 ARG 102 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1areA2 ARG 102 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.21 1areA2 ARG 102 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1areA2 SER 103 H -0.07 0.29 0.16 -0.55 8.46 8.29 1areA2 SER 103 HA -0.46 0.17 0.64 -0.75 4.49 4.08 1areA2 SER 103 HB2 -0.10 -0.07 -0.20 -0.04 3.95 3.54 1areA2 SER 103 HB3 -0.12 0.04 -0.12 -0.04 3.93 3.68 1areA2 PHE 104 H -0.63 0.23 0.11 -0.55 8.34 7.50 1areA2 PHE 104 HA 0.09 0.08 0.53 -0.75 4.62 4.57 1areA2 PHE 104 HB2 0.13 0.22 0.23 -0.04 3.15 3.69 1areA2 PHE 104 HB3 0.13 -0.06 -0.00 -0.04 3.06 3.09 1areA2 PHE 104 HD2 0.06 0.17 -0.04 -0.04 7.28 7.43 1areA2 PHE 104 HE2 0.03 0.10 0.07 -0.04 7.38 7.54 1areA2 PHE 104 HZ 0.02 0.02 0.05 -0.04 7.32 7.38 1areA2 VAL 105 H 0.16 0.36 0.33 -0.55 8.24 8.54 1areA2 VAL 105 HA 0.08 0.25 0.82 -0.75 4.13 4.53 1areA2 VAL 105 HB 0.05 0.02 -0.04 -0.04 2.12 2.11 1areA2 VAL 105 HG13 0.01 -0.04 -0.34 -0.04 0.97 0.55 1areA2 VAL 105 HG23 -0.00 -0.02 -0.35 -0.04 0.95 0.54 1areA2 CYS 106 H 0.02 0.34 -0.26 -0.55 8.50 8.06 1areA2 CYS 106 HA 0.04 0.18 0.81 -0.75 4.58 4.85 1areA2 CYS 106 HB2 0.12 0.19 0.10 -0.04 2.97 3.34 1areA2 CYS 106 HB3 0.03 -0.36 0.33 -0.04 2.97 2.93 1areA2 GLU 107 H 0.10 0.31 0.06 -0.55 8.60 8.53 1areA2 GLU 107 HA 0.02 0.09 0.18 -0.75 4.29 3.83 1areA2 GLU 107 HB2 0.14 -0.03 0.04 -0.04 2.09 2.20 1areA2 GLU 107 HB3 0.06 0.07 0.00 -0.04 1.99 2.08 1areA2 GLU 107 HG2 0.08 0.03 0.01 -0.04 2.34 2.42 1areA2 GLU 107 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.33 1areA2 VAL 108 H -0.18 -0.07 -0.47 -0.55 8.24 6.96 1areA2 VAL 108 HA -0.15 0.11 0.34 -0.75 4.13 3.67 1areA2 VAL 108 HB -0.56 -0.17 0.08 -0.04 2.12 1.44 1areA2 VAL 108 HG13 -1.21 0.02 -0.09 -0.04 0.97 -0.35 1areA2 VAL 108 HG23 -0.18 0.01 0.02 -0.04 0.95 0.75 1areA2 CYS 109 H -0.06 -0.13 -0.01 -0.55 8.50 7.76 1areA2 CYS 109 HA -0.03 0.26 0.86 -0.75 4.58 4.91 1areA2 CYS 109 HB2 0.09 0.06 0.04 -0.04 2.97 3.11 1areA2 CYS 109 HB3 0.18 0.01 0.02 -0.04 2.97 3.14 1areA2 THR 110 H 0.01 -0.10 0.28 -0.55 8.28 7.93 1areA2 THR 110 HA -0.01 -0.03 0.05 -0.75 4.39 3.65 1areA2 THR 110 HB -0.02 0.22 0.13 -0.04 4.32 4.61 1areA2 THR 110 HG23 -0.02 -0.11 -0.20 -0.04 1.22 0.85 1areA2 ARG 111 H -0.03 -0.08 0.16 -0.55 8.46 7.96 1areA2 ARG 111 HA -0.23 0.13 0.46 -0.75 4.34 3.95 1areA2 ARG 111 HB2 -0.38 -0.11 0.18 -0.04 1.90 1.54 1areA2 ARG 111 HB3 -0.83 0.08 -0.06 -0.04 1.80 0.95 1areA2 ARG 111 HG2 -0.14 0.04 -0.01 -0.04 1.67 1.52 1areA2 ARG 111 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.64 1areA2 ARG 111 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1areA2 ARG 111 HD3 -0.50 0.02 -0.03 -0.04 3.22 2.66 1areA2 ALA 112 H -0.28 0.17 0.26 -0.55 8.40 8.00 1areA2 ALA 112 HA -0.06 0.24 0.94 -0.75 4.34 4.71 1areA2 ALA 112 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1areA2 PHE 113 H 0.22 0.78 0.33 -0.55 8.34 9.12 1areA2 PHE 113 HA 0.03 0.17 0.86 -0.75 4.62 4.93 1areA2 PHE 113 HB2 0.06 0.00 -0.11 -0.04 3.15 3.07 1areA2 PHE 113 HB3 0.01 -0.11 -0.05 -0.04 3.06 2.86 1areA2 PHE 113 HD2 -0.03 -0.03 -0.14 -0.04 7.28 7.03 1areA2 PHE 113 HE2 -0.40 -0.04 -0.07 -0.04 7.38 6.84 1areA2 PHE 113 HZ -0.37 -0.02 -0.05 -0.04 7.32 6.84 1areA2 ALA 114 H 0.22 0.12 0.15 -0.55 8.40 8.34 1areA2 ALA 114 HA 0.28 0.18 0.69 -0.75 4.34 4.74 1areA2 ALA 114 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1areA2 ARG 115 H 0.08 0.06 0.08 -0.55 8.46 8.13 1areA2 ARG 115 HA -0.18 0.27 0.95 -0.75 4.34 4.63 1areA2 ARG 115 HB2 -0.08 -0.14 0.09 -0.04 1.90 1.72 1areA2 ARG 115 HB3 -0.09 0.06 0.07 -0.04 1.80 1.81 1areA2 ARG 115 HG2 0.03 -0.06 0.08 -0.04 1.67 1.68 1areA2 ARG 115 HG3 -0.01 0.09 0.02 -0.04 1.67 1.73 1areA2 ARG 115 HD2 -0.00 0.06 -0.06 -0.04 3.22 3.18 1areA2 ARG 115 HD3 0.04 -0.03 -0.69 -0.04 3.22 2.50 1areA2 GLN 116 H -0.70 0.28 0.14 -0.55 8.47 7.65 1areA2 GLN 116 HA -0.61 0.10 0.31 -0.75 4.36 3.40 1areA2 GLN 116 HB2 -0.31 -0.02 0.17 -0.04 2.15 1.95 1areA2 GLN 116 HB3 -0.21 0.04 0.01 -0.04 2.02 1.82 1areA2 GLN 116 HG2 -0.13 0.07 0.04 -0.04 2.40 2.34 1areA2 GLN 116 HG3 -1.39 -0.00 0.05 -0.04 2.39 1.01 1areA2 GLN 116 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1areA2 GLN 116 HE22 0.31 0.06 0.04 -0.04 7.69 8.05 1areA2 GLU 117 H -0.18 0.15 -0.13 -0.55 8.60 7.89 1areA2 GLU 117 HA -0.11 0.05 0.32 -0.75 4.29 3.80 1areA2 GLU 117 HB2 -0.08 0.07 0.07 -0.04 2.09 2.11 1areA2 GLU 117 HB3 -0.10 -0.04 0.04 -0.04 1.99 1.85 1areA2 GLU 117 HG2 -0.09 0.01 -0.28 -0.04 2.34 1.95 1areA2 GLU 117 HG3 -0.09 -0.04 -0.20 -0.04 2.34 1.98 1areA2 ALA 118 H -0.18 0.16 -0.45 -0.55 8.40 7.38 1areA2 ALA 118 HA -0.26 0.04 0.33 -0.75 4.34 3.70 1areA2 ALA 118 HB3 -0.17 -0.02 0.08 -0.04 1.41 1.26 1areA2 LEU 119 H -0.28 0.54 -0.22 -0.55 8.37 7.87 1areA2 LEU 119 HA -0.58 0.07 0.45 -0.75 4.35 3.53 1areA2 LEU 119 HB2 0.22 -0.00 -0.06 -0.04 1.64 1.75 1areA2 LEU 119 HB3 -0.01 0.15 0.21 -0.04 1.64 1.95 1areA2 LEU 119 HG 0.23 -0.01 -0.19 -0.04 1.64 1.63 1areA2 LEU 119 HD13 0.35 -0.01 -0.18 -0.04 0.93 1.05 1areA2 LEU 119 HD23 0.28 0.03 -0.08 -0.04 0.89 1.08 1areA2 LYS 120 H -0.05 0.38 0.05 -0.55 8.42 8.25 1areA2 LYS 120 HA 0.10 0.00 0.35 -0.75 4.32 4.02 1areA2 LYS 120 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 1areA2 LYS 120 HB3 -0.03 0.06 0.01 -0.04 1.79 1.78 1areA2 LYS 120 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1areA2 LYS 120 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1areA2 LYS 120 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1areA2 LYS 120 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1areA2 LYS 120 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.90 1areA2 LYS 120 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1areA2 ARG 121 H -0.09 0.78 -0.12 -0.55 8.46 8.48 1areA2 ARG 121 HA -0.04 -0.00 0.32 -0.75 4.34 3.87 1areA2 ARG 121 HB2 -0.12 0.24 0.07 -0.04 1.90 2.04 1areA2 ARG 121 HB3 -0.08 0.00 -0.09 -0.04 1.80 1.59 1areA2 ARG 121 HG2 -0.04 -0.00 0.04 -0.04 1.67 1.63 1areA2 ARG 121 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.53 1areA2 ARG 121 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.03 1areA2 ARG 121 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.13 1areA2 HIS 122 H -0.11 0.33 -0.54 -0.55 8.41 7.56 1areA2 HIS 122 HA -0.11 0.03 0.52 -0.75 4.63 4.32 1areA2 HIS 122 HB2 -0.39 0.05 0.18 -0.04 3.26 3.05 1areA2 HIS 122 HB3 -0.30 0.13 0.37 -0.04 3.20 3.35 1areA2 HIS 122 HD2 0.03 -0.04 -0.08 -0.04 6.97 6.83 1areA2 HIS 122 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 1areA2 TYR 123 H 0.23 0.72 0.12 -0.55 8.29 8.81 1areA2 TYR 123 HA 0.13 -0.08 0.39 -0.75 4.56 4.25 1areA2 TYR 123 HB2 0.06 0.10 0.15 -0.04 3.06 3.33 1areA2 TYR 123 HB3 0.04 0.04 -0.03 -0.04 2.98 2.99 1areA2 TYR 123 HD2 0.12 0.00 -0.01 -0.04 7.15 7.23 1areA2 TYR 123 HE2 0.08 0.05 0.04 -0.04 6.85 6.97 1areA2 ARG 124 H 0.04 0.41 -0.70 -0.55 8.46 7.66 1areA2 ARG 124 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 1areA2 ARG 124 HB2 -0.00 -0.08 0.07 -0.04 1.90 1.85 1areA2 ARG 124 HB3 -0.02 0.31 0.11 -0.04 1.80 2.16 1areA2 ARG 124 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 1areA2 ARG 124 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 1areA2 ARG 124 HD2 -0.08 0.09 -0.47 -0.04 3.22 2.73 1areA2 ARG 124 HD3 -0.04 -0.08 -0.16 -0.04 3.22 2.89 1areA2 SER 125 H -0.21 0.94 -0.21 -0.55 8.46 8.43 1areA2 SER 125 HA -0.12 0.07 0.47 -0.75 4.49 4.15 1areA2 SER 125 HB2 -0.24 -0.09 0.07 -0.04 3.95 3.65 1areA2 SER 125 HB3 -0.23 -0.00 0.16 -0.04 3.93 3.81 1areA2 HIS 126 H -0.18 0.29 -0.22 -0.55 8.41 7.76 1areA2 HIS 126 HA -0.05 0.07 0.50 -0.75 4.63 4.40 1areA2 HIS 126 HB2 0.02 0.14 0.18 -0.04 3.26 3.56 1areA2 HIS 126 HB3 0.00 -0.00 -0.01 -0.04 3.20 3.15 1areA2 HIS 126 HD2 -0.37 -0.05 0.01 -0.04 6.97 6.52 1areA2 HIS 126 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 1areA2 THR 127 H 0.11 0.42 -0.04 -0.55 8.28 8.22 1areA2 THR 127 HA 0.08 -0.04 0.31 -0.75 4.39 3.99 1areA2 THR 127 HB 0.03 0.18 0.03 -0.04 4.32 4.51 1areA2 THR 127 HG23 0.03 -0.03 0.02 -0.04 1.22 1.20 1areA2 ASN 128 H 0.02 0.15 -1.08 -0.55 8.53 7.06 1areA2 ASN 128 HA 0.02 0.05 0.40 -0.75 4.76 4.49 1areA2 ASN 128 HB2 0.01 -0.01 -0.43 -0.04 2.88 2.42 1areA2 ASN 128 HB3 0.00 -0.09 0.01 -0.04 2.79 2.67 1areA2 ASN 128 HD21 0.02 0.27 0.25 -0.04 7.03 7.53 1areA2 ASN 128 HD22 0.01 -0.08 0.08 -0.04 7.74 7.71 1areA2 GLU 129 H 0.02 0.15 0.08 -0.55 8.60 8.31 1areA2 GLU 129 HA -0.02 0.15 0.51 -0.75 4.29 4.17 1areA2 GLU 129 HB2 0.01 -0.03 0.23 -0.04 2.09 2.26 1areA2 GLU 129 HB3 0.00 -0.03 0.16 -0.04 1.99 2.07 1areA2 GLU 129 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1areA2 GLU 129 HG3 -0.03 0.14 0.07 -0.04 2.34 2.48 1areA2 LYS 130 H -0.02 0.41 0.38 -0.55 8.42 8.64 1areA2 LYS 130 HA -0.01 0.06 0.27 -0.75 4.32 3.89 1areA2 LYS 130 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 1areA2 LYS 130 HB3 -0.00 0.17 -0.06 -0.04 1.79 1.85 1areA2 LYS 130 HG2 0.00 -0.03 -0.25 -0.04 1.46 1.14 1areA2 LYS 130 HG3 -0.00 0.22 -0.44 -0.04 1.46 1.19 1areA2 LYS 130 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.68 1areA2 LYS 130 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1areA2 LYS 130 HE2 0.00 0.00 -0.06 -0.04 2.99 2.90 1areA2 LYS 130 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91