============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 1.603 -0.685 7.722 -99.200 -91.000 TRP 4 1.040 -0.107 -3.909 -1.973 -99.200 -91.000 TRP6 4 1.020 -0.535 -6.103 -2.692 -99.200 -91.000 HIS 7 0.900 -8.108 3.937 -3.087 -99.200 -91.000 TYR 12 0.840 -1.467 4.585 0.927 -99.200 -91.000 HIS 15 0.900 3.327 -4.018 -5.488 -99.200 -91.000 TRP 16 1.040 5.701 -0.721 1.856 -99.200 -91.000 TRP6 16 1.020 7.619 0.251 0.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A5 ILE 1 HA -0.56 0.00 0.10 -0.75 4.18 2.97 2dx4A5 ILE 1 HB -0.08 -0.09 0.02 -0.04 1.89 1.70 2dx4A5 ILE 1 HG12 0.02 0.03 0.04 -0.04 1.49 1.53 2dx4A5 ILE 1 HG13 -0.05 0.01 0.04 -0.04 1.21 1.17 2dx4A5 ILE 1 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 2dx4A5 ILE 1 HD13 -0.02 0.00 0.03 -0.04 0.88 0.85 2dx4A5 ASN 2 H -0.41 0.31 -0.02 -0.55 8.53 7.87 2dx4A5 ASN 2 HA -0.09 0.15 0.91 -0.75 4.76 4.98 2dx4A5 ASN 2 HB2 -0.08 0.02 0.03 -0.04 2.88 2.80 2dx4A5 ASN 2 HB3 -0.08 0.06 0.20 -0.04 2.79 2.94 2dx4A5 ASN 2 HD21 -0.15 0.02 -0.01 -0.04 7.03 6.85 2dx4A5 ASN 2 HD22 -0.07 0.02 -0.01 -0.04 7.74 7.63 2dx4A5 TYR 3 H 0.03 0.27 -0.27 -0.55 8.29 7.76 2dx4A5 TYR 3 HA 0.13 0.16 0.53 -0.75 4.56 4.62 2dx4A5 TYR 3 HB2 0.32 0.01 0.03 -0.04 3.06 3.38 2dx4A5 TYR 3 HB3 0.20 0.05 0.08 -0.04 2.98 3.28 2dx4A5 TYR 3 HD2 0.10 0.02 -0.09 -0.04 7.15 7.13 2dx4A5 TYR 3 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.78 2dx4A5 TRP 4 H 0.30 0.18 -0.82 -0.55 7.97 7.09 2dx4A5 TRP 4 HA 0.07 -0.01 0.28 -0.75 4.62 4.20 2dx4A5 TRP 4 HB2 0.03 0.04 0.05 -0.04 3.23 3.31 2dx4A5 TRP 4 HB3 0.01 -0.10 0.15 -0.04 3.23 3.25 2dx4A5 TRP 4 HD1 -0.11 -0.20 -0.00 -0.04 7.22 6.87 2dx4A5 TRP 4 HE1 -0.46 0.59 0.12 -0.04 10.20 10.40 2dx4A5 TRP 4 HE3 0.03 -0.01 0.01 -0.04 7.59 7.57 2dx4A5 TRP 4 HZ2 0.36 0.04 0.02 -0.04 7.44 7.82 2dx4A5 TRP 4 HZ3 0.03 0.00 0.00 -0.04 7.13 7.12 2dx4A5 TRP 4 HH2 0.05 0.00 0.00 -0.04 7.19 7.21 2dx4A5 LEU 5 H 0.18 0.11 -0.01 -0.55 8.37 8.11 2dx4A5 LEU 5 HA -0.06 -0.00 0.23 -0.75 4.35 3.77 2dx4A5 LEU 5 HB2 -0.14 -0.07 -0.12 -0.04 1.64 1.27 2dx4A5 LEU 5 HB3 -0.38 0.37 -0.34 -0.04 1.64 1.25 2dx4A5 LEU 5 HG -0.42 -0.03 0.00 -0.04 1.64 1.15 2dx4A5 LEU 5 HD13 -0.57 0.04 -0.01 -0.04 0.93 0.36 2dx4A5 LEU 5 HD23 -0.13 -0.04 0.04 -0.04 0.89 0.72 2dx4A5 ALA 6 H -0.20 -0.18 -0.71 -0.55 8.40 6.77 2dx4A5 ALA 6 HA -0.11 0.21 0.26 -0.75 4.34 3.94 2dx4A5 ALA 6 HB3 -0.75 -0.01 0.05 -0.04 1.41 0.66 2dx4A5 HIS 7 H -0.02 0.05 -0.01 -0.55 8.41 7.89 2dx4A5 HIS 7 HA -0.10 0.10 0.60 -0.75 4.63 4.47 2dx4A5 HIS 7 HB2 -0.08 -0.02 0.07 -0.04 3.26 3.19 2dx4A5 HIS 7 HB3 -0.10 0.33 -0.23 -0.04 3.20 3.16 2dx4A5 HIS 7 HD2 -0.03 0.02 -0.10 -0.04 6.97 6.81 2dx4A5 HIS 7 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2dx4A5 ALA 8 H -0.39 0.29 -0.03 -0.55 8.40 7.72 2dx4A5 ALA 8 HA -0.24 0.04 0.39 -0.75 4.34 3.78 2dx4A5 ALA 8 HB3 -0.61 0.09 0.11 -0.04 1.41 0.96 2dx4A5 LYS 9 H -0.24 0.20 0.12 -0.55 8.42 7.94 2dx4A5 LYS 9 HA 0.08 0.04 0.35 -0.75 4.32 4.04 2dx4A5 LYS 9 HB2 0.36 0.00 0.07 -0.04 1.87 2.26 2dx4A5 LYS 9 HB3 0.35 0.08 -0.07 -0.04 1.79 2.12 2dx4A5 LYS 9 HG2 0.29 0.04 0.08 -0.04 1.46 1.84 2dx4A5 LYS 9 HG3 0.15 0.03 0.12 -0.04 1.46 1.73 2dx4A5 LYS 9 HD2 0.16 -0.02 0.05 -0.04 1.69 1.84 2dx4A5 LYS 9 HD3 0.12 0.02 0.03 -0.04 1.68 1.81 2dx4A5 LYS 9 HE2 0.08 0.02 -0.02 -0.04 2.99 3.03 2dx4A5 LYS 9 HE3 0.08 -0.04 0.04 -0.04 2.99 3.03 2dx4A5 ALA 10 H -0.03 -0.05 -0.29 -0.55 8.40 7.49 2dx4A5 ALA 10 HA -0.02 -0.02 0.26 -0.75 4.34 3.81 2dx4A5 ALA 10 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2dx4A5 GLY 11 H -0.05 -0.09 -0.06 -0.55 8.43 7.69 2dx4A5 GLY 11 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.70 2dx4A5 GLY 11 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 2dx4A5 TYR 12 H 0.10 1.07 -0.28 -0.55 8.29 8.63 2dx4A5 TYR 12 HA 0.02 0.12 0.37 -0.75 4.56 4.31 2dx4A5 TYR 12 HB2 0.03 0.24 -0.04 -0.04 3.06 3.26 2dx4A5 TYR 12 HB3 0.06 -0.22 0.05 -0.04 2.98 2.83 2dx4A5 TYR 12 HD2 0.09 -0.00 -0.04 -0.04 7.15 7.16 2dx4A5 TYR 12 HE2 0.14 -0.01 0.02 -0.04 6.85 6.95 2dx4A5 ILE 13 H 0.03 0.88 -0.17 -0.55 8.25 8.44 2dx4A5 ILE 13 HA 0.03 0.10 0.92 -0.75 4.18 4.48 2dx4A5 ILE 13 HB -0.13 -0.10 -0.11 -0.04 1.89 1.51 2dx4A5 ILE 13 HG12 -0.09 -0.05 -0.05 -0.04 1.49 1.27 2dx4A5 ILE 13 HG13 -0.15 0.01 -0.03 -0.04 1.21 1.00 2dx4A5 ILE 13 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.67 2dx4A5 ILE 13 HD13 -0.31 0.02 -0.06 -0.04 0.88 0.49 2dx4A5 VAL 14 H 0.20 0.15 0.02 -0.55 8.24 8.07 2dx4A5 VAL 14 HA -0.37 0.24 0.80 -0.75 4.13 4.05 2dx4A5 VAL 14 HB -0.10 0.10 -0.01 -0.04 2.12 2.07 2dx4A5 VAL 14 HG13 -0.67 -0.04 -0.09 -0.04 0.97 0.12 2dx4A5 VAL 14 HG23 -1.47 0.01 0.04 -0.04 0.95 -0.51 2dx4A5 HIS 15 H -1.04 0.11 0.02 -0.55 8.41 6.94 2dx4A5 HIS 15 HA -0.55 0.07 0.48 -0.75 4.63 3.87 2dx4A5 HIS 15 HB2 -0.21 -0.04 -0.02 -0.04 3.26 2.95 2dx4A5 HIS 15 HB3 -0.17 0.03 0.20 -0.04 3.20 3.21 2dx4A5 HIS 15 HD2 -0.01 -0.05 -0.11 -0.04 6.97 6.76 2dx4A5 HIS 15 HE1 0.54 -0.08 0.01 -0.04 7.75 8.17 2dx4A5 TRP 16 H -0.40 0.02 0.03 -0.55 7.97 7.08 2dx4A5 TRP 16 HA -0.02 0.15 0.48 -0.75 4.62 4.47 2dx4A5 TRP 16 HB2 -0.05 0.03 0.06 -0.04 3.23 3.24 2dx4A5 TRP 16 HB3 -0.00 -0.02 0.17 -0.04 3.23 3.34 2dx4A5 TRP 16 HD1 0.16 -0.04 -0.07 -0.04 7.22 7.24 2dx4A5 TRP 16 HE1 0.13 0.08 -0.03 -0.04 10.20 10.34 2dx4A5 TRP 16 HE3 0.02 0.06 -0.01 -0.04 7.59 7.62 2dx4A5 TRP 16 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.46 2dx4A5 TRP 16 HZ3 0.02 0.03 -0.02 -0.04 7.13 7.12 2dx4A5 TRP 16 HH2 0.02 0.03 -0.01 -0.04 7.19 7.18 2dx4A5 THR 17 H 0.22 0.19 0.04 -0.55 8.28 8.18 2dx4A5 THR 17 HA -0.03 0.12 0.72 -0.75 4.39 4.44 2dx4A5 THR 17 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2dx4A5 THR 17 HG23 0.01 0.04 -0.23 -0.04 1.22 1.00 2dx4A5 ALA 18 H -0.06 0.14 -0.09 -0.55 8.40 7.85 2dx4A5 ALA 18 HA -0.04 0.16 0.09 -0.75 4.34 3.80 2dx4A5 ALA 18 HB3 -0.07 0.01 -0.06 -0.04 1.41 1.25