============================================================================= 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 4.076 -7.873 -2.809 -99.200 -91.000 PHE 12 1.000 4.699 -11.379 5.567 -99.200 -91.000 HIS 21 0.900 1.339 -13.690 7.871 -99.200 -91.000 TYR 22 0.840 -4.243 -14.396 3.400 -99.200 -91.000 HIS 25 0.900 -2.910 -15.196 9.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1areA8 ARG 102 H -0.09 0.02 0.11 -0.55 8.46 7.95 1areA8 ARG 102 HA -0.08 -0.02 0.14 -0.75 4.34 3.63 1areA8 ARG 102 HB2 -0.10 -0.02 0.14 -0.04 1.90 1.87 1areA8 ARG 102 HB3 -0.06 -0.01 0.07 -0.04 1.80 1.76 1areA8 ARG 102 HG2 -0.09 -0.01 -0.08 -0.04 1.67 1.45 1areA8 ARG 102 HG3 -0.10 -0.02 -0.05 -0.04 1.67 1.46 1areA8 ARG 102 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1areA8 ARG 102 HD3 -0.04 0.00 0.01 -0.04 3.22 3.16 1areA8 SER 103 H -0.13 0.07 0.09 -0.55 8.46 7.94 1areA8 SER 103 HA -0.49 0.20 0.71 -0.75 4.49 4.16 1areA8 SER 103 HB2 -0.10 -0.03 0.06 -0.04 3.95 3.84 1areA8 SER 103 HB3 -0.09 0.04 -0.10 -0.04 3.93 3.74 1areA8 PHE 104 H -0.20 0.26 0.13 -0.55 8.34 7.97 1areA8 PHE 104 HA 0.07 0.16 0.76 -0.75 4.62 4.85 1areA8 PHE 104 HB2 0.12 0.20 0.20 -0.04 3.15 3.64 1areA8 PHE 104 HB3 0.12 -0.06 -0.02 -0.04 3.06 3.06 1areA8 PHE 104 HD2 0.06 0.16 -0.04 -0.04 7.28 7.42 1areA8 PHE 104 HE2 0.03 0.08 0.07 -0.04 7.38 7.52 1areA8 PHE 104 HZ 0.02 -0.01 0.05 -0.04 7.32 7.35 1areA8 VAL 105 H 0.12 0.29 0.14 -0.55 8.24 8.24 1areA8 VAL 105 HA 0.03 0.36 0.98 -0.75 4.13 4.75 1areA8 VAL 105 HB 0.03 -0.01 -0.09 -0.04 2.12 2.02 1areA8 VAL 105 HG13 -0.02 -0.02 -0.36 -0.04 0.97 0.53 1areA8 VAL 105 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 1areA8 CYS 106 H -0.03 0.56 0.03 -0.55 8.50 8.52 1areA8 CYS 106 HA 0.02 0.16 0.80 -0.75 4.58 4.80 1areA8 CYS 106 HB2 -0.04 0.16 0.08 -0.04 2.97 3.13 1areA8 CYS 106 HB3 -0.02 -0.39 0.33 -0.04 2.97 2.85 1areA8 GLU 107 H 0.06 0.26 0.13 -0.55 8.60 8.50 1areA8 GLU 107 HA 0.02 0.12 0.23 -0.75 4.29 3.90 1areA8 GLU 107 HB2 0.15 -0.02 0.03 -0.04 2.09 2.21 1areA8 GLU 107 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 1areA8 GLU 107 HG2 0.09 0.02 0.01 -0.04 2.34 2.42 1areA8 GLU 107 HG3 0.07 0.01 -0.05 -0.04 2.34 2.32 1areA8 VAL 108 H -0.20 -0.10 -0.46 -0.55 8.24 6.94 1areA8 VAL 108 HA -0.14 0.13 0.39 -0.75 4.13 3.76 1areA8 VAL 108 HB -0.35 -0.17 0.10 -0.04 2.12 1.66 1areA8 VAL 108 HG13 -1.24 0.03 -0.08 -0.04 0.97 -0.36 1areA8 VAL 108 HG23 -0.26 0.01 -0.00 -0.04 0.95 0.65 1areA8 CYS 109 H 0.03 -0.13 0.00 -0.55 8.50 7.86 1areA8 CYS 109 HA -0.02 0.25 0.79 -0.75 4.58 4.85 1areA8 CYS 109 HB2 0.09 0.05 0.02 -0.04 2.97 3.10 1areA8 CYS 109 HB3 0.20 0.04 0.03 -0.04 2.97 3.20 1areA8 THR 110 H 0.02 -0.22 0.24 -0.55 8.28 7.77 1areA8 THR 110 HA -0.02 0.12 0.20 -0.75 4.39 3.93 1areA8 THR 110 HB -0.03 -0.13 0.21 -0.04 4.32 4.33 1areA8 THR 110 HG23 -0.01 -0.09 -0.38 -0.04 1.22 0.70 1areA8 ARG 111 H -0.05 -0.13 0.21 -0.55 8.46 7.94 1areA8 ARG 111 HA -0.22 0.16 0.50 -0.75 4.34 4.03 1areA8 ARG 111 HB2 -0.40 -0.10 0.15 -0.04 1.90 1.51 1areA8 ARG 111 HB3 -0.93 0.08 -0.09 -0.04 1.80 0.81 1areA8 ARG 111 HG2 -0.17 0.05 0.02 -0.04 1.67 1.54 1areA8 ARG 111 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 1areA8 ARG 111 HD2 -0.27 -0.00 -0.03 -0.04 3.22 2.88 1areA8 ARG 111 HD3 -0.12 0.03 0.00 -0.04 3.22 3.09 1areA8 ALA 112 H -0.35 0.19 0.22 -0.55 8.40 7.92 1areA8 ALA 112 HA -0.11 0.34 1.10 -0.75 4.34 4.92 1areA8 ALA 112 HB3 -0.09 -0.00 0.01 -0.04 1.41 1.28 1areA8 PHE 113 H 0.19 0.87 0.34 -0.55 8.34 9.18 1areA8 PHE 113 HA 0.02 0.17 0.94 -0.75 4.62 5.00 1areA8 PHE 113 HB2 0.04 0.02 -0.09 -0.04 3.15 3.07 1areA8 PHE 113 HB3 -0.01 -0.10 -0.04 -0.04 3.06 2.88 1areA8 PHE 113 HD2 -0.05 -0.02 -0.14 -0.04 7.28 7.02 1areA8 PHE 113 HE2 -0.48 -0.03 -0.07 -0.04 7.38 6.76 1areA8 PHE 113 HZ -0.17 0.00 -0.04 -0.04 7.32 7.08 1areA8 ALA 114 H 0.21 0.12 0.16 -0.55 8.40 8.34 1areA8 ALA 114 HA 0.26 0.16 0.64 -0.75 4.34 4.65 1areA8 ALA 114 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1areA8 ARG 115 H 0.07 0.05 0.07 -0.55 8.46 8.11 1areA8 ARG 115 HA -0.17 0.27 0.92 -0.75 4.34 4.61 1areA8 ARG 115 HB2 -0.08 -0.12 0.08 -0.04 1.90 1.75 1areA8 ARG 115 HB3 -0.10 0.02 0.08 -0.04 1.80 1.76 1areA8 ARG 115 HG2 0.02 -0.06 0.04 -0.04 1.67 1.64 1areA8 ARG 115 HG3 -0.01 0.08 0.02 -0.04 1.67 1.71 1areA8 ARG 115 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 1areA8 ARG 115 HD3 0.04 0.00 -0.33 -0.04 3.22 2.89 1areA8 GLN 116 H -0.60 0.27 0.15 -0.55 8.47 7.75 1areA8 GLN 116 HA -0.61 0.13 0.33 -0.75 4.36 3.46 1areA8 GLN 116 HB2 -0.29 -0.02 0.16 -0.04 2.15 1.96 1areA8 GLN 116 HB3 -0.22 0.03 0.02 -0.04 2.02 1.82 1areA8 GLN 116 HG2 -0.15 0.07 0.04 -0.04 2.40 2.32 1areA8 GLN 116 HG3 -1.50 0.03 0.03 -0.04 2.39 0.91 1areA8 GLN 116 HE21 0.06 0.02 0.04 -0.04 6.97 7.06 1areA8 GLN 116 HE22 0.09 0.04 0.07 -0.04 7.69 7.84 1areA8 GLU 117 H -0.18 0.15 -0.10 -0.55 8.60 7.92 1areA8 GLU 117 HA -0.10 0.06 0.34 -0.75 4.29 3.83 1areA8 GLU 117 HB2 -0.08 0.07 0.08 -0.04 2.09 2.12 1areA8 GLU 117 HB3 -0.10 -0.04 0.07 -0.04 1.99 1.88 1areA8 GLU 117 HG2 -0.10 0.01 -0.34 -0.04 2.34 1.87 1areA8 GLU 117 HG3 -0.08 -0.02 -0.18 -0.04 2.34 2.02 1areA8 ALA 118 H -0.18 0.10 -0.52 -0.55 8.40 7.26 1areA8 ALA 118 HA -0.26 0.06 0.34 -0.75 4.34 3.73 1areA8 ALA 118 HB3 -0.20 0.06 0.09 -0.04 1.41 1.32 1areA8 LEU 119 H -0.26 0.51 -0.39 -0.55 8.37 7.68 1areA8 LEU 119 HA -0.50 0.07 0.55 -0.75 4.35 3.71 1areA8 LEU 119 HB2 0.17 -0.01 -0.06 -0.04 1.64 1.70 1areA8 LEU 119 HB3 -0.03 0.14 0.22 -0.04 1.64 1.93 1areA8 LEU 119 HG 0.22 -0.01 -0.20 -0.04 1.64 1.61 1areA8 LEU 119 HD13 0.26 -0.03 -0.15 -0.04 0.93 0.97 1areA8 LEU 119 HD23 0.26 0.02 -0.13 -0.04 0.89 1.00 1areA8 LYS 120 H -0.05 0.44 0.10 -0.55 8.42 8.36 1areA8 LYS 120 HA 0.09 0.01 0.34 -0.75 4.32 4.01 1areA8 LYS 120 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.87 1areA8 LYS 120 HB3 -0.03 0.04 0.00 -0.04 1.79 1.77 1areA8 LYS 120 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 1areA8 LYS 120 HG3 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1areA8 LYS 120 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1areA8 LYS 120 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1areA8 LYS 120 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.84 1areA8 LYS 120 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.92 1areA8 ARG 121 H -0.07 0.52 -0.18 -0.55 8.46 8.17 1areA8 ARG 121 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 1areA8 ARG 121 HB2 -0.10 0.19 0.09 -0.04 1.90 2.04 1areA8 ARG 121 HB3 -0.09 0.05 -0.08 -0.04 1.80 1.64 1areA8 ARG 121 HG2 -0.04 -0.04 0.03 -0.04 1.67 1.58 1areA8 ARG 121 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.54 1areA8 ARG 121 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1areA8 ARG 121 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.11 1areA8 HIS 122 H -0.11 0.28 -0.32 -0.55 8.41 7.71 1areA8 HIS 122 HA -0.14 -0.01 0.38 -0.75 4.63 4.11 1areA8 HIS 122 HB2 -0.42 0.07 0.21 -0.04 3.26 3.08 1areA8 HIS 122 HB3 -0.26 0.08 0.32 -0.04 3.20 3.30 1areA8 HIS 122 HD2 -0.02 -0.03 -0.18 -0.04 6.97 6.69 1areA8 HIS 122 HE1 0.08 0.01 0.00 -0.04 7.75 7.81 1areA8 TYR 123 H 0.25 0.67 -0.13 -0.55 8.29 8.53 1areA8 TYR 123 HA 0.22 -0.07 0.40 -0.75 4.56 4.35 1areA8 TYR 123 HB2 0.08 0.12 0.14 -0.04 3.06 3.35 1areA8 TYR 123 HB3 0.05 0.01 0.08 -0.04 2.98 3.09 1areA8 TYR 123 HD2 0.12 0.02 -0.06 -0.04 7.15 7.19 1areA8 TYR 123 HE2 0.08 0.04 0.01 -0.04 6.85 6.94 1areA8 ARG 124 H 0.13 0.55 0.04 -0.55 8.46 8.63 1areA8 ARG 124 HA 0.07 -0.05 0.35 -0.75 4.34 3.95 1areA8 ARG 124 HB2 0.01 -0.08 0.09 -0.04 1.90 1.89 1areA8 ARG 124 HB3 0.02 0.03 0.15 -0.04 1.80 1.96 1areA8 ARG 124 HG2 -0.03 0.27 -0.01 -0.04 1.67 1.86 1areA8 ARG 124 HG3 -0.01 -0.05 -0.42 -0.04 1.67 1.14 1areA8 ARG 124 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 1areA8 ARG 124 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1areA8 SER 125 H -0.09 0.46 -0.49 -0.55 8.46 7.79 1areA8 SER 125 HA -0.07 -0.02 0.35 -0.75 4.49 4.00 1areA8 SER 125 HB2 -0.17 0.00 0.06 -0.04 3.95 3.81 1areA8 SER 125 HB3 -0.18 -0.06 0.12 -0.04 3.93 3.78 1areA8 HIS 126 H -0.15 0.50 -0.01 -0.55 8.41 8.21 1areA8 HIS 126 HA -0.06 0.02 0.43 -0.75 4.63 4.27 1areA8 HIS 126 HB2 0.03 0.19 0.24 -0.04 3.26 3.68 1areA8 HIS 126 HB3 0.01 -0.07 -0.00 -0.04 3.20 3.09 1areA8 HIS 126 HD2 -0.26 -0.10 0.03 -0.04 6.97 6.60 1areA8 HIS 126 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 1areA8 THR 127 H 0.12 0.24 -0.18 -0.55 8.28 7.91 1areA8 THR 127 HA 0.07 -0.09 0.34 -0.75 4.39 3.96 1areA8 THR 127 HB 0.03 0.01 0.08 -0.04 4.32 4.39 1areA8 THR 127 HG23 0.03 -0.05 0.04 -0.04 1.22 1.21 1areA8 ASN 128 H 0.02 0.34 -0.42 -0.55 8.53 7.93 1areA8 ASN 128 HA 0.02 0.19 1.01 -0.75 4.76 5.23 1areA8 ASN 128 HB2 0.00 -0.16 0.15 -0.04 2.88 2.83 1areA8 ASN 128 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 1areA8 ASN 128 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1areA8 ASN 128 HD22 -0.01 -0.12 -0.02 -0.04 7.74 7.55 1areA8 GLU 129 H 0.01 0.08 0.10 -0.55 8.60 8.24 1areA8 GLU 129 HA 0.01 0.28 0.79 -0.75 4.29 4.62 1areA8 GLU 129 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 1areA8 GLU 129 HB3 0.01 -0.05 0.14 -0.04 1.99 2.04 1areA8 GLU 129 HG2 0.01 -0.03 0.08 -0.04 2.34 2.35 1areA8 GLU 129 HG3 0.00 -0.03 0.19 -0.04 2.34 2.47 1areA8 LYS 130 H -0.01 0.22 -0.65 -0.55 8.42 7.43 1areA8 LYS 130 HA -0.02 0.11 0.19 -0.75 4.32 3.84 1areA8 LYS 130 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 1areA8 LYS 130 HB3 -0.01 0.22 -0.23 -0.04 1.79 1.73 1areA8 LYS 130 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1areA8 LYS 130 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.37 1areA8 LYS 130 HD2 -0.00 0.02 -0.23 -0.04 1.69 1.43 1areA8 LYS 130 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.45 1areA8 LYS 130 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1areA8 LYS 130 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93