============================================================================= 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 4 1.000 240.750 227.280 166.348 -99.200 -91.000 TRP 7 1.040 244.566 228.019 176.452 -99.200 -91.000 TRP6 7 1.020 244.463 228.050 178.811 -99.200 -91.000 HIS 16 0.900 234.130 222.907 186.826 -99.200 -91.000 TRP 23 1.040 234.857 215.965 193.864 -99.200 -91.000 TRP6 23 1.020 236.033 216.986 195.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dnlA1 THR 90 HA 0.01 -0.07 0.09 -0.75 4.39 3.67 3dnlA1 THR 90 HB 0.01 0.01 0.05 -0.04 4.32 4.34 3dnlA1 THR 90 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 3dnlA1 GLU 91 H 0.01 0.04 0.06 -0.55 8.60 8.17 3dnlA1 GLU 91 HA 0.03 -0.03 0.39 -0.75 4.29 3.92 3dnlA1 GLU 91 HB2 0.02 -0.05 0.00 -0.04 2.09 2.02 3dnlA1 GLU 91 HB3 0.02 0.16 -0.04 -0.04 1.99 2.10 3dnlA1 GLU 91 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3dnlA1 GLU 91 HG3 0.03 0.02 0.04 -0.04 2.34 2.38 3dnlA1 ASN 92 H 0.03 0.03 0.03 -0.55 8.53 8.08 3dnlA1 ASN 92 HA 0.07 0.27 0.91 -0.75 4.76 5.25 3dnlA1 ASN 92 HB2 0.03 0.01 -0.22 -0.04 2.88 2.66 3dnlA1 ASN 92 HB3 0.03 -0.03 -0.09 -0.04 2.79 2.66 3dnlA1 ASN 92 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 3dnlA1 ASN 92 HD22 0.03 0.15 -0.09 -0.04 7.74 7.78 3dnlA1 PHE 93 H 0.17 0.19 0.16 -0.55 8.34 8.30 3dnlA1 PHE 93 HA 0.01 0.20 1.06 -0.75 4.62 5.13 3dnlA1 PHE 93 HB2 0.01 0.04 -0.05 -0.04 3.15 3.11 3dnlA1 PHE 93 HB3 0.01 -0.02 0.08 -0.04 3.06 3.10 3dnlA1 PHE 93 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.18 3dnlA1 PHE 93 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.26 3dnlA1 PHE 93 HZ 0.04 -0.08 -0.06 -0.04 7.32 7.18 3dnlA1 ASN 94 H -0.80 0.30 0.24 -0.55 8.53 7.72 3dnlA1 ASN 94 HA -0.39 0.14 0.76 -0.75 4.76 4.51 3dnlA1 ASN 94 HB2 -0.23 0.01 0.00 -0.04 2.88 2.62 3dnlA1 ASN 94 HB3 -0.21 -0.01 0.10 -0.04 2.79 2.63 3dnlA1 ASN 94 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.90 3dnlA1 ASN 94 HD22 -0.11 -0.01 0.06 -0.04 7.74 7.63 3dnlA1 MET 95 H -0.24 0.24 0.23 -0.55 8.47 8.15 3dnlA1 MET 95 HA -0.10 0.14 0.42 -0.75 4.52 4.22 3dnlA1 MET 95 HB2 0.14 -0.03 0.17 -0.04 2.15 2.40 3dnlA1 MET 95 HB3 -0.29 0.18 -0.35 -0.04 2.03 1.53 3dnlA1 MET 95 HG2 0.12 0.02 -0.18 -0.04 2.63 2.55 3dnlA1 MET 95 HG3 0.05 -0.20 -0.45 -0.04 2.56 1.92 3dnlA1 MET 95 HE3 0.22 -0.09 0.02 -0.04 2.10 2.21 3dnlA1 TRP 96 H 0.31 0.21 0.10 -0.55 7.97 8.04 3dnlA1 TRP 96 HA -0.03 0.10 0.41 -0.75 4.62 4.34 3dnlA1 TRP 96 HB2 -0.00 -0.01 0.18 -0.04 3.23 3.35 3dnlA1 TRP 96 HB3 -0.01 0.05 0.27 -0.04 3.23 3.50 3dnlA1 TRP 96 HD1 -0.02 -0.03 0.02 -0.04 7.22 7.15 3dnlA1 TRP 96 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 3dnlA1 TRP 96 HE3 -0.02 0.01 0.06 -0.04 7.59 7.60 3dnlA1 TRP 96 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.39 3dnlA1 TRP 96 HZ3 -0.03 0.00 0.01 -0.04 7.13 7.08 3dnlA1 TRP 96 HH2 -0.02 0.01 0.01 -0.04 7.19 7.14 3dnlA1 LYS 97 H -0.01 0.50 -0.50 -0.55 8.42 7.86 3dnlA1 LYS 97 HA 0.08 0.21 0.85 -0.75 4.32 4.70 3dnlA1 LYS 97 HB2 0.09 0.04 -0.10 -0.04 1.87 1.86 3dnlA1 LYS 97 HB3 0.03 -0.03 0.05 -0.04 1.79 1.81 3dnlA1 LYS 97 HG2 0.06 0.04 -0.02 -0.04 1.46 1.49 3dnlA1 LYS 97 HG3 0.02 -0.11 -0.02 -0.04 1.46 1.31 3dnlA1 LYS 97 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.58 3dnlA1 LYS 97 HD3 0.04 0.01 -0.07 -0.04 1.68 1.61 3dnlA1 LYS 97 HE2 0.07 0.03 -0.02 -0.04 2.99 3.04 3dnlA1 LYS 97 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 3dnlA1 ASN 98 H -0.02 0.17 0.14 -0.55 8.53 8.27 3dnlA1 ASN 98 HA -0.06 0.13 0.61 -0.75 4.76 4.68 3dnlA1 ASN 98 HB2 -0.02 -0.40 0.17 -0.04 2.88 2.58 3dnlA1 ASN 98 HB3 -0.01 0.25 -0.23 -0.04 2.79 2.75 3dnlA1 ASN 98 HD21 0.01 0.11 -0.04 -0.04 7.03 7.07 3dnlA1 ASN 98 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 3dnlA1 ASP 99 H -0.02 0.08 -0.10 -0.55 8.40 7.81 3dnlA1 ASP 99 HA -0.02 0.13 0.34 -0.75 4.63 4.32 3dnlA1 ASP 99 HB2 -0.05 0.23 0.49 -0.04 2.71 3.34 3dnlA1 ASP 99 HB3 -0.05 -0.17 0.10 -0.04 2.70 2.54 3dnlA1 MET 100 H -0.04 0.15 0.09 -0.55 8.47 8.12 3dnlA1 MET 100 HA -0.01 0.20 0.88 -0.75 4.52 4.83 3dnlA1 MET 100 HB2 -0.02 0.08 -0.00 -0.04 2.15 2.17 3dnlA1 MET 100 HB3 -0.01 -0.07 0.18 -0.04 2.03 2.09 3dnlA1 MET 100 HG2 -0.02 -0.02 -0.40 -0.04 2.63 2.16 3dnlA1 MET 100 HG3 -0.01 0.07 -0.05 -0.04 2.56 2.53 3dnlA1 MET 100 HE3 -0.00 0.02 0.02 -0.04 2.10 2.09 3dnlA1 VAL 101 H -0.04 -0.02 0.11 -0.55 8.24 7.74 3dnlA1 VAL 101 HA -0.05 0.14 0.45 -0.75 4.13 3.92 3dnlA1 VAL 101 HB -0.05 0.00 0.24 -0.04 2.12 2.27 3dnlA1 VAL 101 HG13 -0.10 0.04 -0.02 -0.04 0.97 0.85 3dnlA1 VAL 101 HG23 -0.10 0.00 0.04 -0.04 0.95 0.85 3dnlA1 GLU 102 H -0.01 0.05 -0.05 -0.55 8.60 8.05 3dnlA1 GLU 102 HA 0.03 0.15 0.41 -0.75 4.29 4.12 3dnlA1 GLU 102 HB2 0.01 -0.08 0.06 -0.04 2.09 2.04 3dnlA1 GLU 102 HB3 0.02 0.08 -0.07 -0.04 1.99 1.98 3dnlA1 GLU 102 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 3dnlA1 GLU 102 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3dnlA1 GLN 103 H 0.01 -0.09 -0.37 -0.55 8.47 7.47 3dnlA1 GLN 103 HA 0.02 0.12 0.40 -0.75 4.36 4.14 3dnlA1 GLN 103 HB2 0.00 -0.10 0.18 -0.04 2.15 2.20 3dnlA1 GLN 103 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 3dnlA1 GLN 103 HG2 0.01 -0.00 0.03 -0.04 2.40 2.40 3dnlA1 GLN 103 HG3 0.00 0.06 0.05 -0.04 2.39 2.46 3dnlA1 GLN 103 HE21 0.01 0.03 -0.07 -0.04 6.97 6.89 3dnlA1 GLN 103 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.56 3dnlA1 MET 104 H 0.01 0.63 0.14 -0.55 8.47 8.71 3dnlA1 MET 104 HA 0.02 0.00 0.43 -0.75 4.52 4.22 3dnlA1 MET 104 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 3dnlA1 MET 104 HB3 0.02 0.03 0.16 -0.04 2.03 2.21 3dnlA1 MET 104 HG2 0.03 -0.02 -0.08 -0.04 2.63 2.51 3dnlA1 MET 104 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 3dnlA1 MET 104 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3dnlA1 HIS 105 H 0.10 0.56 -0.15 -0.55 8.41 8.37 3dnlA1 HIS 105 HA -0.05 -0.02 0.35 -0.75 4.63 4.15 3dnlA1 HIS 105 HB2 -0.03 0.22 0.21 -0.04 3.26 3.62 3dnlA1 HIS 105 HB3 -0.03 0.09 0.14 -0.04 3.20 3.35 3dnlA1 HIS 105 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.88 3dnlA1 HIS 105 HE1 -0.10 0.01 0.01 -0.04 7.75 7.62 3dnlA1 GLU 106 H 0.06 0.45 -0.29 -0.55 8.60 8.27 3dnlA1 GLU 106 HA -0.08 -0.01 0.41 -0.75 4.29 3.85 3dnlA1 GLU 106 HB2 0.01 0.14 0.18 -0.04 2.09 2.38 3dnlA1 GLU 106 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 3dnlA1 GLU 106 HG2 0.04 0.18 0.12 -0.04 2.34 2.64 3dnlA1 GLU 106 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 3dnlA1 ASP 107 H 0.01 0.45 -0.09 -0.55 8.40 8.22 3dnlA1 ASP 107 HA 0.01 0.06 0.54 -0.75 4.63 4.49 3dnlA1 ASP 107 HB2 0.02 0.04 0.25 -0.04 2.71 2.98 3dnlA1 ASP 107 HB3 0.02 -0.03 -0.00 -0.04 2.70 2.65 3dnlA1 ILE 108 H 0.00 0.79 0.08 -0.55 8.25 8.57 3dnlA1 ILE 108 HA 0.11 0.01 0.41 -0.75 4.18 3.96 3dnlA1 ILE 108 HB -0.07 0.10 0.10 -0.04 1.89 1.98 3dnlA1 ILE 108 HG12 0.03 0.23 -0.04 -0.04 1.49 1.66 3dnlA1 ILE 108 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 3dnlA1 ILE 108 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 3dnlA1 ILE 108 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.83 3dnlA1 ILE 109 H -0.14 0.72 -0.00 -0.55 8.25 8.28 3dnlA1 ILE 109 HA -0.17 0.01 0.45 -0.75 4.18 3.72 3dnlA1 ILE 109 HB -0.14 0.06 0.14 -0.04 1.89 1.92 3dnlA1 ILE 109 HG12 -0.39 -0.06 0.06 -0.04 1.49 1.06 3dnlA1 ILE 109 HG13 -0.56 0.29 0.11 -0.04 1.21 1.01 3dnlA1 ILE 109 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3dnlA1 ILE 109 HD13 -0.36 -0.02 -0.03 -0.04 0.88 0.43 3dnlA1 SER 110 H -0.01 0.41 -0.42 -0.55 8.46 7.90 3dnlA1 SER 110 HA 0.03 0.02 0.44 -0.75 4.49 4.22 3dnlA1 SER 110 HB2 0.02 0.11 0.16 -0.04 3.95 4.19 3dnlA1 SER 110 HB3 0.02 -0.08 0.14 -0.04 3.93 3.97 3dnlA1 LEU 111 H 0.11 0.20 -0.54 -0.55 8.37 7.59 3dnlA1 LEU 111 HA 0.06 0.08 0.65 -0.75 4.35 4.38 3dnlA1 LEU 111 HB2 0.10 0.17 0.09 -0.04 1.64 1.95 3dnlA1 LEU 111 HB3 0.23 0.01 0.15 -0.04 1.64 1.98 3dnlA1 LEU 111 HG 0.04 0.00 0.04 -0.04 1.64 1.69 3dnlA1 LEU 111 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.88 3dnlA1 LEU 111 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.76 3dnlA1 TRP 112 H 0.41 0.65 0.09 -0.55 7.97 8.58 3dnlA1 TRP 112 HA -0.01 -0.05 0.37 -0.75 4.62 4.17 3dnlA1 TRP 112 HB2 -0.03 0.14 0.24 -0.04 3.23 3.53 3dnlA1 TRP 112 HB3 -0.02 0.03 -0.00 -0.04 3.23 3.19 3dnlA1 TRP 112 HD1 -0.02 0.03 0.08 -0.04 7.22 7.28 3dnlA1 TRP 112 HE1 -0.00 -0.03 0.00 -0.04 10.20 10.12 3dnlA1 TRP 112 HE3 -0.01 0.06 0.00 -0.04 7.59 7.60 3dnlA1 TRP 112 HZ2 0.00 -0.02 -0.00 -0.04 7.44 7.38 3dnlA1 TRP 112 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 3dnlA1 TRP 112 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 3dnlA1 ASP 113 H 0.18 0.40 -0.20 -0.55 8.40 8.24 3dnlA1 ASP 113 HA 0.10 0.04 0.24 -0.75 4.63 4.25 3dnlA1 ASP 113 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 3dnlA1 ASP 113 HB3 0.04 -0.02 -0.07 -0.04 2.70 2.61 3dnlA1 GLN 114 H 0.05 0.24 -0.39 -0.55 8.47 7.82 3dnlA1 GLN 114 HA 0.01 0.01 0.35 -0.75 4.36 3.97 3dnlA1 GLN 114 HB2 0.00 -0.08 0.11 -0.04 2.15 2.14 3dnlA1 GLN 114 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 3dnlA1 GLN 114 HG2 0.02 0.28 0.18 -0.04 2.40 2.83 3dnlA1 GLN 114 HG3 -0.01 -0.02 -0.25 -0.04 2.39 2.06 3dnlA1 GLN 114 HE21 0.01 -0.09 0.02 -0.04 6.97 6.87 3dnlA1 GLN 114 HE22 0.02 0.12 0.08 -0.04 7.69 7.87 3dnlA1 SER 115 H -0.02 0.31 -0.51 -0.55 8.46 7.70 3dnlA1 SER 115 HA -0.06 0.11 0.86 -0.75 4.49 4.64 3dnlA1 SER 115 HB2 -0.09 0.01 0.02 -0.04 3.95 3.84 3dnlA1 SER 115 HB3 -0.21 -0.11 0.21 -0.04 3.93 3.77 3dnlA1 LEU 116 H -0.22 0.13 0.15 -0.55 8.37 7.88 3dnlA1 LEU 116 HA -0.12 0.04 0.47 -0.75 4.35 3.98 3dnlA1 LEU 116 HB2 -0.32 -0.01 0.20 -0.04 1.64 1.47 3dnlA1 LEU 116 HB3 -0.14 -0.01 0.07 -0.04 1.64 1.51 3dnlA1 LEU 116 HG -0.42 -0.04 0.03 -0.04 1.64 1.18 3dnlA1 LEU 116 HD13 -1.03 -0.02 0.03 -0.04 0.93 -0.13 3dnlA1 LEU 116 HD23 -0.18 0.00 -0.01 -0.04 0.89 0.66 3dnlA1 LYS 117 H -0.04 0.33 0.28 -0.55 8.42 8.44 3dnlA1 LYS 117 HA 0.02 0.12 0.60 -0.75 4.32 4.30 3dnlA1 LYS 117 HB2 -0.01 -0.02 0.18 -0.04 1.87 1.98 3dnlA1 LYS 117 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 3dnlA1 LYS 117 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 3dnlA1 LYS 117 HG3 0.00 0.24 -0.12 -0.04 1.46 1.54 3dnlA1 LYS 117 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.60 3dnlA1 LYS 117 HD3 0.00 -0.09 0.00 -0.04 1.68 1.55 3dnlA1 LYS 117 HE2 -0.01 -0.13 0.05 -0.04 2.99 2.86 3dnlA1 LYS 117 HE3 -0.01 0.09 0.01 -0.04 2.99 3.04 3dnlA1 PRO 118 HA 0.01 0.19 0.73 -0.51 4.44 4.87 3dnlA1 PRO 118 HB2 0.03 -0.22 0.07 -0.04 2.28 2.12 3dnlA1 PRO 118 HB3 0.04 0.09 -0.04 -0.04 2.02 2.07 3dnlA1 PRO 118 HG2 0.03 -0.12 -0.11 -0.04 2.03 1.78 3dnlA1 PRO 118 HG3 0.06 0.03 -0.00 -0.04 2.03 2.07 3dnlA1 PRO 118 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 3dnlA1 PRO 118 HD3 0.05 0.44 0.25 -0.04 3.65 4.35 3dnlA1 CYS 119 H 0.02 0.20 -0.17 -0.55 8.50 8.01 3dnlA1 CYS 119 HA 0.01 0.10 0.59 -0.75 4.58 4.52 3dnlA1 CYS 119 HB2 0.01 -0.03 0.12 -0.04 2.97 3.02 3dnlA1 CYS 119 HB3 0.01 0.02 0.13 -0.04 2.97 3.09 3dnlA1 VAL 120 H 0.02 0.13 -0.01 -0.55 8.24 7.84 3dnlA1 VAL 120 HA 0.02 0.07 0.51 -0.75 4.13 3.98 3dnlA1 VAL 120 HB 0.02 0.01 -0.06 -0.04 2.12 2.05 3dnlA1 VAL 120 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.90 3dnlA1 VAL 120 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 3dnlA1 LYS 121 H 0.01 0.16 0.01 -0.55 8.42 8.06 3dnlA1 LYS 121 HA 0.01 0.08 0.57 -0.75 4.32 4.23 3dnlA1 LYS 121 HB2 0.01 0.10 -0.31 -0.04 1.87 1.62 3dnlA1 LYS 121 HB3 0.01 -0.04 0.11 -0.04 1.79 1.84 3dnlA1 LYS 121 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 3dnlA1 LYS 121 HG3 0.01 0.05 0.09 -0.04 1.46 1.57 3dnlA1 LYS 121 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3dnlA1 LYS 121 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 3dnlA1 LYS 121 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3dnlA1 LYS 121 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 3dnlA1 LEU 122 H 0.01 0.23 0.12 -0.55 8.37 8.18 3dnlA1 LEU 122 HA 0.01 0.18 0.96 -0.75 4.35 4.75 3dnlA1 LEU 122 HB2 0.00 0.03 -0.05 -0.04 1.64 1.59 3dnlA1 LEU 122 HB3 0.01 0.00 -0.05 -0.04 1.64 1.55 3dnlA1 LEU 122 HG 0.01 0.03 -0.02 -0.04 1.64 1.61 3dnlA1 LEU 122 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 3dnlA1 LEU 122 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 3dnlA1 THR 123 H 0.00 0.13 0.11 -0.55 8.28 7.98 3dnlA1 THR 123 HA 0.00 0.32 0.96 -0.75 4.39 4.91 3dnlA1 THR 123 HB 0.00 0.01 -0.02 -0.04 4.32 4.27 3dnlA1 THR 123 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3dnlA1 PRO 124 HA 0.00 0.15 0.48 -0.51 4.44 4.56 3dnlA1 PRO 124 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 3dnlA1 PRO 124 HB3 0.00 0.03 -0.00 -0.04 2.02 2.01 3dnlA1 PRO 124 HG2 0.00 0.02 0.10 -0.04 2.03 2.10 3dnlA1 PRO 124 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 3dnlA1 PRO 124 HD2 0.00 0.11 0.30 -0.04 3.68 4.06 3dnlA1 PRO 124 HD3 0.00 0.26 0.01 -0.04 3.65 3.88