============================================================================= 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 2.717 -8.002 -3.121 -99.200 -91.000 PHE 12 1.000 4.665 -11.141 5.457 -99.200 -91.000 HIS 17 0.900 9.291 -13.591 2.565 -99.200 -91.000 HIS 21 0.900 1.279 -14.543 7.861 -99.200 -91.000 TYR 22 0.840 -4.188 -15.307 3.501 -99.200 -91.000 HIS 25 0.900 -3.184 -15.607 9.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ardA4 ARG 102 H -0.04 0.13 0.05 -0.55 8.46 8.05 1ardA4 ARG 102 HA -0.06 -0.04 0.11 -0.75 4.34 3.59 1ardA4 ARG 102 HB2 -0.06 -0.02 -0.00 -0.04 1.90 1.78 1ardA4 ARG 102 HB3 -0.04 -0.01 0.04 -0.04 1.80 1.75 1ardA4 ARG 102 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 1ardA4 ARG 102 HG3 -0.03 0.00 0.01 -0.04 1.67 1.61 1ardA4 ARG 102 HD2 -0.04 -0.08 -0.01 -0.04 3.22 3.06 1ardA4 ARG 102 HD3 -0.05 0.02 -0.39 -0.04 3.22 2.76 1ardA4 SER 103 H -0.05 0.26 0.05 -0.55 8.46 8.17 1ardA4 SER 103 HA -0.25 0.15 1.01 -0.75 4.49 4.65 1ardA4 SER 103 HB2 -0.02 -0.06 0.02 -0.04 3.95 3.85 1ardA4 SER 103 HB3 0.05 0.14 -0.04 -0.04 3.93 4.04 1ardA4 PHE 104 H -0.75 0.09 0.09 -0.55 8.34 7.22 1ardA4 PHE 104 HA 0.07 0.00 0.31 -0.75 4.62 4.24 1ardA4 PHE 104 HB2 0.14 0.01 -0.03 -0.04 3.15 3.23 1ardA4 PHE 104 HB3 0.13 -0.02 0.01 -0.04 3.06 3.14 1ardA4 PHE 104 HD2 0.06 0.08 -0.06 -0.04 7.28 7.31 1ardA4 PHE 104 HE2 0.02 0.05 0.01 -0.04 7.38 7.41 1ardA4 PHE 104 HZ 0.02 0.03 0.03 -0.04 7.32 7.35 1ardA4 VAL 105 H 0.20 0.15 0.11 -0.55 8.24 8.15 1ardA4 VAL 105 HA 0.11 0.35 0.70 -0.75 4.13 4.54 1ardA4 VAL 105 HB 0.05 -0.07 -0.10 -0.04 2.12 1.96 1ardA4 VAL 105 HG13 -0.01 -0.05 -0.54 -0.04 0.97 0.32 1ardA4 VAL 105 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.66 1ardA4 CYS 106 H 0.14 0.92 0.19 -0.55 8.50 9.20 1ardA4 CYS 106 HA 0.18 0.07 0.45 -0.75 4.58 4.53 1ardA4 CYS 106 HB2 0.29 0.20 0.20 -0.04 2.97 3.62 1ardA4 CYS 106 HB3 0.14 -0.39 0.34 -0.04 2.97 3.01 1ardA4 GLU 107 H 0.14 0.19 0.31 -0.55 8.60 8.69 1ardA4 GLU 107 HA 0.05 0.12 0.28 -0.75 4.29 3.99 1ardA4 GLU 107 HB2 0.10 -0.00 0.03 -0.04 2.09 2.18 1ardA4 GLU 107 HB3 0.06 0.04 0.15 -0.04 1.99 2.20 1ardA4 GLU 107 HG2 0.10 0.01 0.08 -0.04 2.34 2.48 1ardA4 GLU 107 HG3 0.12 0.20 0.19 -0.04 2.34 2.81 1ardA4 VAL 108 H -0.06 -0.24 -0.96 -0.55 8.24 6.43 1ardA4 VAL 108 HA -0.13 0.22 0.71 -0.75 4.13 4.17 1ardA4 VAL 108 HB -0.44 -0.17 0.11 -0.04 2.12 1.58 1ardA4 VAL 108 HG13 -0.91 0.03 -0.07 -0.04 0.97 -0.02 1ardA4 VAL 108 HG23 -0.32 0.01 -0.04 -0.04 0.95 0.56 1ardA4 CYS 109 H 0.05 -0.06 0.10 -0.55 8.50 8.04 1ardA4 CYS 109 HA 0.00 0.22 0.66 -0.75 4.58 4.70 1ardA4 CYS 109 HB2 0.09 0.05 0.06 -0.04 2.97 3.14 1ardA4 CYS 109 HB3 0.22 0.04 0.06 -0.04 2.97 3.25 1ardA4 THR 110 H 0.04 0.27 0.12 -0.55 8.28 8.16 1ardA4 THR 110 HA 0.02 0.08 0.05 -0.75 4.39 3.78 1ardA4 THR 110 HB -0.01 -0.09 0.06 -0.04 4.32 4.24 1ardA4 THR 110 HG23 -0.01 0.01 -0.59 -0.04 1.22 0.59 1ardA4 ARG 111 H 0.00 -0.08 0.07 -0.55 8.46 7.90 1ardA4 ARG 111 HA -0.19 0.21 0.64 -0.75 4.34 4.25 1ardA4 ARG 111 HB2 -0.18 -0.13 0.12 -0.04 1.90 1.67 1ardA4 ARG 111 HB3 -0.77 0.08 -0.08 -0.04 1.80 0.99 1ardA4 ARG 111 HG2 -0.20 0.06 -0.01 -0.04 1.67 1.48 1ardA4 ARG 111 HG3 -0.08 0.04 -0.16 -0.04 1.67 1.43 1ardA4 ARG 111 HD2 -0.21 -0.06 -0.02 -0.04 3.22 2.89 1ardA4 ARG 111 HD3 -0.08 0.03 -0.02 -0.04 3.22 3.10 1ardA4 ALA 112 H -0.30 0.18 0.23 -0.55 8.40 7.96 1ardA4 ALA 112 HA -0.05 0.39 1.07 -0.75 4.34 5.00 1ardA4 ALA 112 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 1ardA4 PHE 113 H 0.22 0.48 0.15 -0.55 8.34 8.63 1ardA4 PHE 113 HA 0.05 0.19 0.89 -0.75 4.62 5.00 1ardA4 PHE 113 HB2 0.08 0.08 0.01 -0.04 3.15 3.27 1ardA4 PHE 113 HB3 0.06 -0.18 0.10 -0.04 3.06 3.00 1ardA4 PHE 113 HD2 0.10 -0.01 -0.11 -0.04 7.28 7.22 1ardA4 PHE 113 HE2 -0.14 -0.02 -0.09 -0.04 7.38 7.09 1ardA4 PHE 113 HZ -0.57 0.02 -0.10 -0.04 7.32 6.63 1ardA4 ALA 114 H 0.15 0.15 0.16 -0.55 8.40 8.31 1ardA4 ALA 114 HA 0.09 0.16 0.53 -0.75 4.34 4.37 1ardA4 ALA 114 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1ardA4 ARG 115 H -0.05 0.06 -0.11 -0.55 8.46 7.80 1ardA4 ARG 115 HA -0.05 0.32 0.97 -0.75 4.34 4.82 1ardA4 ARG 115 HB2 -0.55 -0.15 -0.03 -0.04 1.90 1.13 1ardA4 ARG 115 HB3 -0.19 -0.00 0.09 -0.04 1.80 1.66 1ardA4 ARG 115 HG2 -0.18 0.09 -0.06 -0.04 1.67 1.47 1ardA4 ARG 115 HG3 -0.16 0.06 -0.63 -0.04 1.67 0.90 1ardA4 ARG 115 HD2 -0.37 -0.02 -0.04 -0.04 3.22 2.75 1ardA4 ARG 115 HD3 -2.02 -0.07 -0.00 -0.04 3.22 1.09 1ardA4 GLN 116 H -0.31 0.23 0.15 -0.55 8.47 8.00 1ardA4 GLN 116 HA -0.59 0.14 0.49 -0.75 4.36 3.65 1ardA4 GLN 116 HB2 -0.34 0.03 0.07 -0.04 2.15 1.87 1ardA4 GLN 116 HB3 -0.69 0.05 0.08 -0.04 2.02 1.42 1ardA4 GLN 116 HG2 -1.07 0.08 0.05 -0.04 2.40 1.43 1ardA4 GLN 116 HG3 -1.30 -0.02 0.06 -0.04 2.39 1.09 1ardA4 GLN 116 HE21 0.08 0.06 0.06 -0.04 6.97 7.13 1ardA4 GLN 116 HE22 0.02 0.04 0.10 -0.04 7.69 7.81 1ardA4 GLU 117 H -0.16 0.13 0.01 -0.55 8.60 8.04 1ardA4 GLU 117 HA -0.07 0.08 0.32 -0.75 4.29 3.87 1ardA4 GLU 117 HB2 0.05 0.01 -0.01 -0.04 2.09 2.10 1ardA4 GLU 117 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 1ardA4 GLU 117 HG2 -0.07 -0.06 0.09 -0.04 2.34 2.26 1ardA4 GLU 117 HG3 -0.03 0.11 0.04 -0.04 2.34 2.42 1ardA4 HIS 118 H -0.00 0.03 -0.53 -0.55 8.41 7.36 1ardA4 HIS 118 HA -0.24 0.08 0.27 -0.75 4.63 3.99 1ardA4 HIS 118 HB2 -0.27 0.13 0.03 -0.04 3.26 3.12 1ardA4 HIS 118 HB3 -0.74 0.07 -0.06 -0.04 3.20 2.43 1ardA4 HIS 118 HD2 -0.08 -0.09 -0.10 -0.04 6.97 6.66 1ardA4 HIS 118 HE1 0.04 0.05 -0.00 -0.04 7.75 7.80 1ardA4 LEU 119 H -0.24 0.26 -0.24 -0.55 8.37 7.60 1ardA4 LEU 119 HA -0.34 0.03 0.38 -0.75 4.35 3.67 1ardA4 LEU 119 HB2 0.24 0.01 0.02 -0.04 1.64 1.87 1ardA4 LEU 119 HB3 -0.02 0.13 0.21 -0.04 1.64 1.92 1ardA4 LEU 119 HG 0.18 0.02 -0.13 -0.04 1.64 1.67 1ardA4 LEU 119 HD13 0.41 -0.03 -0.15 -0.04 0.93 1.12 1ardA4 LEU 119 HD23 0.27 -0.01 -0.14 -0.04 0.89 0.97 1ardA4 LYS 120 H -0.04 0.46 -0.00 -0.55 8.42 8.28 1ardA4 LYS 120 HA 0.10 -0.00 0.35 -0.75 4.32 4.02 1ardA4 LYS 120 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.83 1ardA4 LYS 120 HB3 -0.03 0.05 0.01 -0.04 1.79 1.78 1ardA4 LYS 120 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1ardA4 LYS 120 HG3 -0.07 0.04 0.00 -0.04 1.46 1.39 1ardA4 LYS 120 HD2 -0.08 0.01 -0.00 -0.04 1.69 1.58 1ardA4 LYS 120 HD3 0.02 -0.06 0.00 -0.04 1.68 1.59 1ardA4 LYS 120 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1ardA4 LYS 120 HE3 -0.08 0.04 -0.01 -0.04 2.99 2.89 1ardA4 ARG 121 H -0.04 0.79 -0.00 -0.55 8.46 8.66 1ardA4 ARG 121 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 1ardA4 ARG 121 HB2 -0.05 0.02 0.05 -0.04 1.90 1.88 1ardA4 ARG 121 HB3 -0.09 0.05 -0.03 -0.04 1.80 1.68 1ardA4 ARG 121 HG2 -0.06 -0.04 -0.03 -0.04 1.67 1.50 1ardA4 ARG 121 HG3 -0.05 0.02 0.01 -0.04 1.67 1.61 1ardA4 ARG 121 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.12 1ardA4 ARG 121 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1ardA4 HIS 122 H -0.03 0.45 -0.47 -0.55 8.41 7.82 1ardA4 HIS 122 HA -0.13 -0.01 0.44 -0.75 4.63 4.18 1ardA4 HIS 122 HB2 -0.28 -0.07 0.09 -0.04 3.26 2.97 1ardA4 HIS 122 HB3 -0.26 0.10 0.37 -0.04 3.20 3.36 1ardA4 HIS 122 HD2 0.03 -0.06 0.00 -0.04 6.97 6.90 1ardA4 HIS 122 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 1ardA4 TYR 123 H 0.16 0.81 0.14 -0.55 8.29 8.85 1ardA4 TYR 123 HA -0.15 -0.08 0.32 -0.75 4.56 3.89 1ardA4 TYR 123 HB2 -0.00 0.23 0.25 -0.04 3.06 3.50 1ardA4 TYR 123 HB3 -0.02 0.01 -0.04 -0.04 2.98 2.89 1ardA4 TYR 123 HD2 0.09 0.01 -0.09 -0.04 7.15 7.13 1ardA4 TYR 123 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.87 1ardA4 ARG 124 H 0.00 0.37 -0.53 -0.55 8.46 7.75 1ardA4 ARG 124 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 1ardA4 ARG 124 HB2 -0.03 -0.08 0.13 -0.04 1.90 1.88 1ardA4 ARG 124 HB3 -0.03 0.13 0.15 -0.04 1.80 2.01 1ardA4 ARG 124 HG2 -0.11 0.07 -0.14 -0.04 1.67 1.45 1ardA4 ARG 124 HG3 -0.06 -0.09 -0.21 -0.04 1.67 1.27 1ardA4 ARG 124 HD2 -0.04 -0.08 0.10 -0.04 3.22 3.16 1ardA4 ARG 124 HD3 -0.06 0.01 0.05 -0.04 3.22 3.18 1ardA4 SER 125 H -0.33 1.08 -0.45 -0.55 8.46 8.22 1ardA4 SER 125 HA -0.12 0.09 0.65 -0.75 4.49 4.35 1ardA4 SER 125 HB2 -0.21 -0.09 0.20 -0.04 3.95 3.80 1ardA4 SER 125 HB3 -0.17 -0.05 0.10 -0.04 3.93 3.77 1ardA4 HIS 126 H -0.05 0.57 -0.27 -0.55 8.41 8.11 1ardA4 HIS 126 HA -0.06 0.13 0.90 -0.75 4.63 4.85 1ardA4 HIS 126 HB2 -0.04 0.12 0.13 -0.04 3.26 3.44 1ardA4 HIS 126 HB3 -0.04 -0.09 0.15 -0.04 3.20 3.17 1ardA4 HIS 126 HD2 -0.68 -0.09 -0.01 -0.04 6.97 6.15 1ardA4 HIS 126 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1ardA4 THR 127 H 0.04 0.38 -0.09 -0.55 8.28 8.06 1ardA4 THR 127 HA 0.06 0.03 0.86 -0.75 4.39 4.58 1ardA4 THR 127 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1ardA4 THR 127 HG23 0.14 0.03 -0.29 -0.04 1.22 1.06 1ardA4 ASN 128 H 0.03 0.09 0.08 -0.55 8.53 8.18 1ardA4 ASN 128 HA 0.00 0.26 0.75 -0.75 4.76 5.03 1ardA4 ASN 128 HB2 0.01 -0.03 -0.07 -0.04 2.88 2.74 1ardA4 ASN 128 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1ardA4 ASN 128 HD21 0.01 0.05 -0.10 -0.04 7.03 6.95 1ardA4 ASN 128 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1ardA4 GLU 129 H 0.02 -0.05 0.03 -0.55 8.60 8.05 1ardA4 GLU 129 HA 0.01 -0.01 0.33 -0.75 4.29 3.87 1ardA4 GLU 129 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 1ardA4 GLU 129 HB3 0.01 0.02 -0.06 -0.04 1.99 1.91 1ardA4 GLU 129 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 1ardA4 GLU 129 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1ardA4 LYS 130 H 0.00 0.07 0.11 -0.55 8.42 8.05 1ardA4 LYS 130 HA 0.00 0.16 0.20 -0.75 4.32 3.93 1ardA4 LYS 130 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1ardA4 LYS 130 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 1ardA4 LYS 130 HG2 0.00 -0.06 0.03 -0.04 1.46 1.39 1ardA4 LYS 130 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1ardA4 LYS 130 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1ardA4 LYS 130 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1ardA4 LYS 130 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1ardA4 LYS 130 HE3 0.00 0.00 0.01 -0.04 2.99 2.96