============================================================================= 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 3.820 -7.653 -2.911 -99.200 -91.000 PHE 12 1.000 4.661 -11.655 5.489 -99.200 -91.000 HIS 21 0.900 1.296 -13.911 7.912 -99.200 -91.000 TYR 22 0.840 -4.209 -14.356 3.560 -99.200 -91.000 HIS 25 0.900 -3.213 -15.133 9.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1areA1 ARG 102 H -0.06 0.15 0.15 -0.55 8.46 8.14 1areA1 ARG 102 HA -0.06 -0.04 0.18 -0.75 4.34 3.67 1areA1 ARG 102 HB2 -0.11 -0.02 -0.08 -0.04 1.90 1.65 1areA1 ARG 102 HB3 -0.08 -0.04 0.07 -0.04 1.80 1.72 1areA1 ARG 102 HG2 -0.04 0.00 0.04 -0.04 1.67 1.63 1areA1 ARG 102 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.60 1areA1 ARG 102 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.19 1areA1 ARG 102 HD3 -0.03 0.01 0.06 -0.04 3.22 3.21 1areA1 SER 103 H -0.14 0.29 0.17 -0.55 8.46 8.24 1areA1 SER 103 HA -0.50 0.07 0.37 -0.75 4.49 3.67 1areA1 SER 103 HB2 -0.09 -0.02 -0.37 -0.04 3.95 3.43 1areA1 SER 103 HB3 -0.09 -0.03 -0.12 -0.04 3.93 3.65 1areA1 PHE 104 H -0.27 0.23 0.09 -0.55 8.34 7.84 1areA1 PHE 104 HA 0.08 0.16 0.79 -0.75 4.62 4.90 1areA1 PHE 104 HB2 0.11 0.32 0.31 -0.04 3.15 3.85 1areA1 PHE 104 HB3 0.12 -0.06 0.07 -0.04 3.06 3.15 1areA1 PHE 104 HD2 0.06 0.17 0.01 -0.04 7.28 7.48 1areA1 PHE 104 HE2 0.03 0.08 0.03 -0.04 7.38 7.48 1areA1 PHE 104 HZ 0.02 0.02 0.02 -0.04 7.32 7.35 1areA1 VAL 105 H 0.13 0.33 0.05 -0.55 8.24 8.19 1areA1 VAL 105 HA 0.07 0.22 0.84 -0.75 4.13 4.51 1areA1 VAL 105 HB 0.04 -0.01 -0.08 -0.04 2.12 2.03 1areA1 VAL 105 HG13 0.00 0.08 -0.24 -0.04 0.97 0.78 1areA1 VAL 105 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 1areA1 CYS 106 H 0.02 0.42 -0.36 -0.55 8.50 8.03 1areA1 CYS 106 HA 0.07 0.11 0.65 -0.75 4.58 4.66 1areA1 CYS 106 HB2 0.09 0.21 0.07 -0.04 2.97 3.30 1areA1 CYS 106 HB3 0.03 -0.33 0.19 -0.04 2.97 2.82 1areA1 GLU 107 H 0.11 0.22 0.14 -0.55 8.60 8.53 1areA1 GLU 107 HA 0.03 0.13 0.24 -0.75 4.29 3.94 1areA1 GLU 107 HB2 0.18 -0.04 0.06 -0.04 2.09 2.26 1areA1 GLU 107 HB3 0.07 0.06 0.01 -0.04 1.99 2.08 1areA1 GLU 107 HG2 0.11 0.03 -0.02 -0.04 2.34 2.43 1areA1 GLU 107 HG3 0.12 0.00 0.03 -0.04 2.34 2.45 1areA1 VAL 108 H -0.20 -0.08 -0.32 -0.55 8.24 7.09 1areA1 VAL 108 HA -0.15 0.13 0.40 -0.75 4.13 3.75 1areA1 VAL 108 HB -0.61 -0.17 0.09 -0.04 2.12 1.39 1areA1 VAL 108 HG13 -1.28 0.02 -0.09 -0.04 0.97 -0.42 1areA1 VAL 108 HG23 -0.24 0.02 0.02 -0.04 0.95 0.71 1areA1 CYS 109 H -0.03 -0.14 -0.08 -0.55 8.50 7.70 1areA1 CYS 109 HA -0.02 0.27 0.86 -0.75 4.58 4.94 1areA1 CYS 109 HB2 0.09 0.06 0.04 -0.04 2.97 3.12 1areA1 CYS 109 HB3 0.21 0.04 0.01 -0.04 2.97 3.18 1areA1 THR 110 H 0.03 -0.21 0.18 -0.55 8.28 7.74 1areA1 THR 110 HA -0.01 0.22 0.25 -0.75 4.39 4.10 1areA1 THR 110 HB -0.01 0.40 0.61 -0.04 4.32 5.29 1areA1 THR 110 HG23 -0.02 -0.01 -0.29 -0.04 1.22 0.85 1areA1 ARG 111 H -0.03 -0.03 0.11 -0.55 8.46 7.96 1areA1 ARG 111 HA -0.23 0.07 0.38 -0.75 4.34 3.79 1areA1 ARG 111 HB2 -0.40 -0.12 0.17 -0.04 1.90 1.51 1areA1 ARG 111 HB3 -0.80 0.10 -0.04 -0.04 1.80 1.01 1areA1 ARG 111 HG2 -0.14 0.02 0.05 -0.04 1.67 1.56 1areA1 ARG 111 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 1areA1 ARG 111 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1areA1 ARG 111 HD3 -0.43 0.03 -0.01 -0.04 3.22 2.77 1areA1 ALA 112 H -0.31 0.10 0.27 -0.55 8.40 7.92 1areA1 ALA 112 HA -0.07 0.25 0.98 -0.75 4.34 4.74 1areA1 ALA 112 HB3 -0.08 0.01 0.05 -0.04 1.41 1.34 1areA1 PHE 113 H 0.21 0.72 0.31 -0.55 8.34 9.02 1areA1 PHE 113 HA 0.02 0.14 0.85 -0.75 4.62 4.88 1areA1 PHE 113 HB2 0.04 0.01 -0.07 -0.04 3.15 3.08 1areA1 PHE 113 HB3 -0.00 -0.09 -0.09 -0.04 3.06 2.85 1areA1 PHE 113 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.04 1areA1 PHE 113 HE2 -0.42 -0.04 -0.06 -0.04 7.38 6.82 1areA1 PHE 113 HZ -0.32 -0.02 -0.03 -0.04 7.32 6.90 1areA1 ALA 114 H 0.17 0.17 0.14 -0.55 8.40 8.33 1areA1 ALA 114 HA 0.24 0.13 0.52 -0.75 4.34 4.47 1areA1 ALA 114 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 1areA1 ARG 115 H 0.11 0.08 -0.06 -0.55 8.46 8.03 1areA1 ARG 115 HA -0.11 0.27 0.96 -0.75 4.34 4.70 1areA1 ARG 115 HB2 -0.05 -0.13 0.08 -0.04 1.90 1.77 1areA1 ARG 115 HB3 -0.06 0.05 0.06 -0.04 1.80 1.81 1areA1 ARG 115 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 1areA1 ARG 115 HG3 0.01 0.08 0.01 -0.04 1.67 1.73 1areA1 ARG 115 HD2 0.05 -0.08 -0.58 -0.04 3.22 2.57 1areA1 ARG 115 HD3 0.03 0.07 -0.08 -0.04 3.22 3.20 1areA1 GLN 116 H -0.60 0.28 0.13 -0.55 8.47 7.74 1areA1 GLN 116 HA -0.56 0.12 0.33 -0.75 4.36 3.50 1areA1 GLN 116 HB2 -0.39 0.00 0.17 -0.04 2.15 1.89 1areA1 GLN 116 HB3 -0.25 0.04 -0.01 -0.04 2.02 1.76 1areA1 GLN 116 HG2 -1.89 0.01 0.05 -0.04 2.40 0.53 1areA1 GLN 116 HG3 -1.10 0.06 0.07 -0.04 2.39 1.37 1areA1 GLN 116 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 1areA1 GLN 116 HE22 0.16 0.06 0.00 -0.04 7.69 7.88 1areA1 GLU 117 H -0.18 0.14 -0.15 -0.55 8.60 7.87 1areA1 GLU 117 HA -0.10 0.06 0.34 -0.75 4.29 3.83 1areA1 GLU 117 HB2 -0.08 0.06 0.07 -0.04 2.09 2.10 1areA1 GLU 117 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.86 1areA1 GLU 117 HG2 -0.07 0.02 -0.25 -0.04 2.34 2.00 1areA1 GLU 117 HG3 -0.08 -0.03 -0.10 -0.04 2.34 2.09 1areA1 ALA 118 H -0.15 0.23 -0.53 -0.55 8.40 7.40 1areA1 ALA 118 HA -0.22 0.07 0.38 -0.75 4.34 3.81 1areA1 ALA 118 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 1areA1 LEU 119 H -0.25 0.54 -0.27 -0.55 8.37 7.85 1areA1 LEU 119 HA -0.72 0.10 0.54 -0.75 4.35 3.52 1areA1 LEU 119 HB2 0.20 0.03 -0.03 -0.04 1.64 1.80 1areA1 LEU 119 HB3 -0.02 0.15 0.24 -0.04 1.64 1.97 1areA1 LEU 119 HG 0.22 -0.01 -0.20 -0.04 1.64 1.61 1areA1 LEU 119 HD13 0.31 -0.01 -0.17 -0.04 0.93 1.02 1areA1 LEU 119 HD23 0.28 0.00 -0.13 -0.04 0.89 1.00 1areA1 LYS 120 H -0.05 0.43 0.10 -0.55 8.42 8.34 1areA1 LYS 120 HA 0.10 0.01 0.33 -0.75 4.32 4.01 1areA1 LYS 120 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 1areA1 LYS 120 HB3 -0.03 0.06 -0.03 -0.04 1.79 1.75 1areA1 LYS 120 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1areA1 LYS 120 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1areA1 LYS 120 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1areA1 LYS 120 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1areA1 LYS 120 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1areA1 LYS 120 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1areA1 ARG 121 H -0.10 0.53 -0.33 -0.55 8.46 8.01 1areA1 ARG 121 HA -0.04 0.02 0.34 -0.75 4.34 3.90 1areA1 ARG 121 HB2 -0.09 0.11 0.10 -0.04 1.90 1.98 1areA1 ARG 121 HB3 -0.13 0.07 -0.03 -0.04 1.80 1.67 1areA1 ARG 121 HG2 -0.05 0.01 0.04 -0.04 1.67 1.62 1areA1 ARG 121 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.58 1areA1 ARG 121 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1areA1 ARG 121 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.05 1areA1 HIS 122 H -0.13 0.35 -0.46 -0.55 8.41 7.63 1areA1 HIS 122 HA -0.13 0.06 0.52 -0.75 4.63 4.33 1areA1 HIS 122 HB2 -0.49 0.07 0.18 -0.04 3.26 2.98 1areA1 HIS 122 HB3 -0.35 0.11 0.34 -0.04 3.20 3.25 1areA1 HIS 122 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.78 1areA1 HIS 122 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 1areA1 TYR 123 H 0.22 0.59 0.02 -0.55 8.29 8.57 1areA1 TYR 123 HA 0.12 -0.06 0.33 -0.75 4.56 4.20 1areA1 TYR 123 HB2 0.05 0.07 0.10 -0.04 3.06 3.25 1areA1 TYR 123 HB3 0.04 0.05 -0.08 -0.04 2.98 2.94 1areA1 TYR 123 HD2 0.11 0.02 -0.03 -0.04 7.15 7.22 1areA1 TYR 123 HE2 0.08 0.04 0.02 -0.04 6.85 6.95 1areA1 ARG 124 H 0.02 0.31 -0.93 -0.55 8.46 7.30 1areA1 ARG 124 HA 0.03 -0.00 0.34 -0.75 4.34 3.95 1areA1 ARG 124 HB2 -0.02 0.22 0.11 -0.04 1.90 2.17 1areA1 ARG 124 HB3 -0.04 -0.00 -0.07 -0.04 1.80 1.65 1areA1 ARG 124 HG2 -0.00 -0.03 0.00 -0.04 1.67 1.61 1areA1 ARG 124 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1areA1 ARG 124 HD2 -0.00 -0.16 0.13 -0.04 3.22 3.15 1areA1 ARG 124 HD3 0.01 -0.04 0.04 -0.04 3.22 3.18 1areA1 SER 125 H -0.23 0.93 -0.10 -0.55 8.46 8.52 1areA1 SER 125 HA -0.12 0.07 0.45 -0.75 4.49 4.14 1areA1 SER 125 HB2 -0.23 -0.04 0.10 -0.04 3.95 3.73 1areA1 SER 125 HB3 -0.21 0.03 0.18 -0.04 3.93 3.89 1areA1 HIS 126 H -0.15 0.32 -0.46 -0.55 8.41 7.58 1areA1 HIS 126 HA -0.05 0.10 0.52 -0.75 4.63 4.45 1areA1 HIS 126 HB2 0.02 0.18 0.12 -0.04 3.26 3.54 1areA1 HIS 126 HB3 0.01 -0.03 0.14 -0.04 3.20 3.28 1areA1 HIS 126 HD2 -0.41 -0.06 -0.02 -0.04 6.97 6.43 1areA1 HIS 126 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1areA1 THR 127 H 0.01 0.21 -0.91 -0.55 8.28 7.05 1areA1 THR 127 HA 0.05 0.14 0.83 -0.75 4.39 4.66 1areA1 THR 127 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 1areA1 THR 127 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.11 1areA1 ASN 128 H 0.00 0.34 0.10 -0.55 8.53 8.43 1areA1 ASN 128 HA -0.01 0.11 0.70 -0.75 4.76 4.80 1areA1 ASN 128 HB2 0.00 0.04 -0.18 -0.04 2.88 2.70 1areA1 ASN 128 HB3 -0.00 -0.03 0.18 -0.04 2.79 2.89 1areA1 ASN 128 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.96 1areA1 ASN 128 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1areA1 GLU 129 H -0.02 0.19 -0.09 -0.55 8.60 8.12 1areA1 GLU 129 HA -0.02 0.00 0.42 -0.75 4.29 3.94 1areA1 GLU 129 HB2 -0.04 0.13 -0.70 -0.04 2.09 1.44 1areA1 GLU 129 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.90 1areA1 GLU 129 HG2 -0.02 0.01 0.23 -0.04 2.34 2.52 1areA1 GLU 129 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.32 1areA1 LYS 130 H -0.02 0.13 0.00 -0.55 8.42 7.98 1areA1 LYS 130 HA -0.02 0.10 0.18 -0.75 4.32 3.82 1areA1 LYS 130 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1areA1 LYS 130 HB3 -0.01 0.01 0.09 -0.04 1.79 1.84 1areA1 LYS 130 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 1areA1 LYS 130 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 1areA1 LYS 130 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1areA1 LYS 130 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1areA1 LYS 130 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1areA1 LYS 130 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96