============================================================================= 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 1.954 -0.699 7.613 -99.200 -91.000 TRP 4 1.040 -0.114 -4.658 -2.142 -99.200 -91.000 TRP6 4 1.020 -0.622 -6.867 -2.754 -99.200 -91.000 HIS 7 0.900 -7.400 3.742 -3.004 -99.200 -91.000 TYR 12 0.840 -0.382 3.918 0.409 -99.200 -91.000 HIS 15 0.900 3.439 -2.873 -5.972 -99.200 -91.000 TRP 16 1.040 4.536 -0.029 1.126 -99.200 -91.000 TRP6 16 1.020 6.500 0.589 -0.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A7 ILE 1 HA -0.26 0.01 0.22 -0.75 4.18 3.39 2dx4A7 ILE 1 HB -0.33 -0.01 -0.12 -0.04 1.89 1.39 2dx4A7 ILE 1 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 2dx4A7 ILE 1 HG13 0.03 0.03 0.04 -0.04 1.21 1.26 2dx4A7 ILE 1 HG23 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2dx4A7 ILE 1 HD13 0.17 -0.00 -0.02 -0.04 0.88 0.98 2dx4A7 ASN 2 H -0.23 -0.04 -0.10 -0.55 8.53 7.61 2dx4A7 ASN 2 HA -0.12 0.18 0.16 -0.75 4.76 4.22 2dx4A7 ASN 2 HB2 -0.08 -0.19 -0.26 -0.04 2.88 2.31 2dx4A7 ASN 2 HB3 -0.05 0.02 0.07 -0.04 2.79 2.78 2dx4A7 ASN 2 HD21 0.23 -0.00 -0.05 -0.04 7.03 7.17 2dx4A7 ASN 2 HD22 0.09 0.03 0.01 -0.04 7.74 7.84 2dx4A7 TYR 3 H 0.01 0.38 0.21 -0.55 8.29 8.34 2dx4A7 TYR 3 HA 0.17 0.11 0.59 -0.75 4.56 4.68 2dx4A7 TYR 3 HB2 0.35 -0.01 0.15 -0.04 3.06 3.51 2dx4A7 TYR 3 HB3 0.24 -0.02 0.08 -0.04 2.98 3.23 2dx4A7 TYR 3 HD2 0.04 -0.10 -0.06 -0.04 7.15 6.99 2dx4A7 TYR 3 HE2 -0.00 -0.09 -0.02 -0.04 6.85 6.70 2dx4A7 TRP 4 H 0.31 0.23 -0.63 -0.55 7.97 7.33 2dx4A7 TRP 4 HA -0.12 -0.06 0.22 -0.75 4.62 3.91 2dx4A7 TRP 4 HB2 -0.01 0.06 0.00 -0.04 3.23 3.24 2dx4A7 TRP 4 HB3 -0.05 -0.14 0.12 -0.04 3.23 3.12 2dx4A7 TRP 4 HD1 -0.34 -0.09 -0.28 -0.04 7.22 6.46 2dx4A7 TRP 4 HE1 -0.22 0.35 0.31 -0.04 10.20 10.59 2dx4A7 TRP 4 HE3 -0.02 -0.02 -0.00 -0.04 7.59 7.51 2dx4A7 TRP 4 HZ2 0.08 0.02 0.03 -0.04 7.44 7.53 2dx4A7 TRP 4 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.07 2dx4A7 TRP 4 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2dx4A7 LEU 5 H 0.12 0.10 -0.07 -0.55 8.37 7.98 2dx4A7 LEU 5 HA -0.10 -0.00 0.18 -0.75 4.35 3.67 2dx4A7 LEU 5 HB2 0.04 -0.04 -0.08 -0.04 1.64 1.51 2dx4A7 LEU 5 HB3 -0.01 0.22 -0.49 -0.04 1.64 1.32 2dx4A7 LEU 5 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 2dx4A7 LEU 5 HD13 0.02 0.04 -0.06 -0.04 0.93 0.88 2dx4A7 LEU 5 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 2dx4A7 ALA 6 H -0.38 -0.14 -0.94 -0.55 8.40 6.40 2dx4A7 ALA 6 HA -0.30 0.06 0.27 -0.75 4.34 3.62 2dx4A7 ALA 6 HB3 -0.53 -0.00 0.10 -0.04 1.41 0.94 2dx4A7 HIS 7 H -0.06 0.31 0.09 -0.55 8.41 8.21 2dx4A7 HIS 7 HA -0.10 0.07 0.44 -0.75 4.63 4.30 2dx4A7 HIS 7 HB2 -0.08 0.00 0.09 -0.04 3.26 3.23 2dx4A7 HIS 7 HB3 -0.10 0.22 -0.43 -0.04 3.20 2.85 2dx4A7 HIS 7 HD2 0.10 0.17 -0.27 -0.04 6.97 6.92 2dx4A7 HIS 7 HE1 0.01 0.04 0.05 -0.04 7.75 7.80 2dx4A7 ALA 8 H -0.67 0.16 0.10 -0.55 8.40 7.45 2dx4A7 ALA 8 HA -0.25 0.04 0.39 -0.75 4.34 3.77 2dx4A7 ALA 8 HB3 -0.40 0.03 0.20 -0.04 1.41 1.19 2dx4A7 LYS 9 H -0.49 0.12 0.06 -0.55 8.42 7.56 2dx4A7 LYS 9 HA 0.06 0.02 0.32 -0.75 4.32 3.96 2dx4A7 LYS 9 HB2 0.51 -0.04 -0.07 -0.04 1.87 2.23 2dx4A7 LYS 9 HB3 0.39 0.14 -0.07 -0.04 1.79 2.21 2dx4A7 LYS 9 HG2 0.22 0.04 0.02 -0.04 1.46 1.71 2dx4A7 LYS 9 HG3 0.04 0.05 0.08 -0.04 1.46 1.59 2dx4A7 LYS 9 HD2 0.08 -0.02 0.02 -0.04 1.69 1.73 2dx4A7 LYS 9 HD3 0.22 -0.04 0.04 -0.04 1.68 1.85 2dx4A7 LYS 9 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2dx4A7 LYS 9 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 2dx4A7 ALA 10 H -0.05 -0.07 -0.31 -0.55 8.40 7.42 2dx4A7 ALA 10 HA -0.02 -0.05 0.28 -0.75 4.34 3.79 2dx4A7 ALA 10 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 2dx4A7 GLY 11 H -0.05 -0.18 -0.02 -0.55 8.43 7.63 2dx4A7 GLY 11 HA2 -0.03 -0.11 0.35 -0.51 4.01 3.71 2dx4A7 GLY 11 HA3 0.01 -0.00 0.38 -0.51 4.01 3.88 2dx4A7 TYR 12 H 0.10 1.02 -0.12 -0.55 8.29 8.74 2dx4A7 TYR 12 HA 0.04 0.06 0.37 -0.75 4.56 4.27 2dx4A7 TYR 12 HB2 0.04 0.28 0.07 -0.04 3.06 3.40 2dx4A7 TYR 12 HB3 0.04 -0.02 -0.07 -0.04 2.98 2.88 2dx4A7 TYR 12 HD2 0.14 -0.03 0.08 -0.04 7.15 7.30 2dx4A7 TYR 12 HE2 0.35 -0.08 0.01 -0.04 6.85 7.09 2dx4A7 ILE 13 H -0.00 0.03 -0.56 -0.55 8.25 7.17 2dx4A7 ILE 13 HA -0.19 -0.23 0.34 -0.75 4.18 3.35 2dx4A7 ILE 13 HB -0.09 -0.08 -0.12 -0.04 1.89 1.56 2dx4A7 ILE 13 HG12 -0.02 -0.06 -0.07 -0.04 1.49 1.30 2dx4A7 ILE 13 HG13 -0.08 0.03 -0.12 -0.04 1.21 1.00 2dx4A7 ILE 13 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.81 2dx4A7 ILE 13 HD13 -0.21 0.04 -0.14 -0.04 0.88 0.52 2dx4A7 VAL 14 H -0.34 0.02 0.31 -0.55 8.24 7.68 2dx4A7 VAL 14 HA -0.60 0.19 0.89 -0.75 4.13 3.86 2dx4A7 VAL 14 HB -0.26 0.36 0.05 -0.04 2.12 2.22 2dx4A7 VAL 14 HG13 -1.04 -0.06 0.03 -0.04 0.97 -0.14 2dx4A7 VAL 14 HG23 -1.52 -0.02 0.07 -0.04 0.95 -0.56 2dx4A7 HIS 15 H -1.07 0.15 0.03 -0.55 8.41 6.97 2dx4A7 HIS 15 HA -0.88 0.02 0.52 -0.75 4.63 3.54 2dx4A7 HIS 15 HB2 -0.32 -0.01 0.19 -0.04 3.26 3.09 2dx4A7 HIS 15 HB3 -0.41 -0.01 0.17 -0.04 3.20 2.91 2dx4A7 HIS 15 HD2 0.42 -0.06 -0.01 -0.04 6.97 7.27 2dx4A7 HIS 15 HE1 -0.05 0.05 -0.11 -0.04 7.75 7.59 2dx4A7 TRP 16 H -0.38 0.09 0.00 -0.55 7.97 7.13 2dx4A7 TRP 16 HA -0.06 0.14 0.49 -0.75 4.62 4.44 2dx4A7 TRP 16 HB2 -0.01 -0.12 0.03 -0.04 3.23 3.09 2dx4A7 TRP 16 HB3 -0.01 0.06 0.22 -0.04 3.23 3.45 2dx4A7 TRP 16 HD1 0.20 0.15 -0.10 -0.04 7.22 7.42 2dx4A7 TRP 16 HE1 0.37 0.10 0.04 -0.04 10.20 10.66 2dx4A7 TRP 16 HE3 0.02 0.03 -0.02 -0.04 7.59 7.59 2dx4A7 TRP 16 HZ2 0.16 0.06 0.02 -0.04 7.44 7.63 2dx4A7 TRP 16 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.13 2dx4A7 TRP 16 HH2 0.08 0.01 0.00 -0.04 7.19 7.24 2dx4A7 THR 17 H 0.15 0.38 0.18 -0.55 8.28 8.44 2dx4A7 THR 17 HA -0.09 0.07 0.50 -0.75 4.39 4.11 2dx4A7 THR 17 HB -0.06 -0.11 0.09 -0.04 4.32 4.20 2dx4A7 THR 17 HG23 -0.12 0.03 -0.17 -0.04 1.22 0.92 2dx4A7 ALA 18 H -0.07 0.15 0.06 -0.55 8.40 8.00 2dx4A7 ALA 18 HA -0.12 -0.15 0.24 -0.75 4.34 3.56 2dx4A7 ALA 18 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46