============================================================================= 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 1.592 -0.148 7.877 -99.200 -91.000 TRP 4 1.040 0.031 -4.381 -1.642 -99.200 -91.000 TRP6 4 1.020 -0.431 -6.561 -2.381 -99.200 -91.000 HIS 7 0.900 -7.604 3.667 -2.931 -99.200 -91.000 TYR 12 0.840 -0.398 4.300 0.291 -99.200 -91.000 HIS 15 0.900 2.945 -2.937 -6.029 -99.200 -91.000 TRP 16 1.040 4.943 -0.017 1.187 -99.200 -91.000 TRP6 16 1.020 6.823 0.858 0.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A2 ILE 1 HA -0.08 0.05 0.18 -0.75 4.18 3.57 2dx4A2 ILE 1 HB 0.04 -0.01 -0.04 -0.04 1.89 1.83 2dx4A2 ILE 1 HG12 -0.01 -0.02 0.05 -0.04 1.49 1.47 2dx4A2 ILE 1 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 2dx4A2 ILE 1 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 2dx4A2 ILE 1 HD13 0.03 -0.00 0.00 -0.04 0.88 0.87 2dx4A2 ASN 2 H -0.15 0.00 0.05 -0.55 8.53 7.89 2dx4A2 ASN 2 HA -0.60 0.14 0.45 -0.75 4.76 3.99 2dx4A2 ASN 2 HB2 -0.11 0.27 -0.57 -0.04 2.88 2.43 2dx4A2 ASN 2 HB3 -0.10 -0.09 -0.19 -0.04 2.79 2.38 2dx4A2 ASN 2 HD21 -0.16 -0.08 -0.42 -0.04 7.03 6.33 2dx4A2 ASN 2 HD22 -0.25 0.04 -0.43 -0.04 7.74 7.06 2dx4A2 TYR 3 H -0.47 0.20 0.04 -0.55 8.29 7.51 2dx4A2 TYR 3 HA 0.17 0.15 0.78 -0.75 4.56 4.91 2dx4A2 TYR 3 HB2 0.22 0.03 0.16 -0.04 3.06 3.42 2dx4A2 TYR 3 HB3 0.11 0.00 0.01 -0.04 2.98 3.06 2dx4A2 TYR 3 HD2 0.11 -0.04 -0.07 -0.04 7.15 7.11 2dx4A2 TYR 3 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.80 2dx4A2 TRP 4 H 0.36 0.24 -0.21 -0.55 7.97 7.81 2dx4A2 TRP 4 HA 0.13 -0.01 0.23 -0.75 4.62 4.22 2dx4A2 TRP 4 HB2 0.06 0.07 0.06 -0.04 3.23 3.38 2dx4A2 TRP 4 HB3 0.04 -0.12 0.13 -0.04 3.23 3.25 2dx4A2 TRP 4 HD1 -0.15 -0.08 -0.19 -0.04 7.22 6.75 2dx4A2 TRP 4 HE1 -0.53 0.62 0.38 -0.04 10.20 10.63 2dx4A2 TRP 4 HE3 0.02 -0.02 0.00 -0.04 7.59 7.55 2dx4A2 TRP 4 HZ2 0.16 0.04 0.04 -0.04 7.44 7.64 2dx4A2 TRP 4 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.11 2dx4A2 TRP 4 HH2 0.04 -0.00 0.01 -0.04 7.19 7.20 2dx4A2 LEU 5 H 0.24 0.10 -0.08 -0.55 8.37 8.09 2dx4A2 LEU 5 HA 0.00 0.00 0.17 -0.75 4.35 3.77 2dx4A2 LEU 5 HB2 0.03 -0.06 -0.14 -0.04 1.64 1.43 2dx4A2 LEU 5 HB3 0.12 0.38 -0.40 -0.04 1.64 1.70 2dx4A2 LEU 5 HG -0.30 -0.01 -0.03 -0.04 1.64 1.26 2dx4A2 LEU 5 HD13 -0.71 0.02 -0.12 -0.04 0.93 0.08 2dx4A2 LEU 5 HD23 -0.16 -0.04 -0.01 -0.04 0.89 0.64 2dx4A2 ALA 6 H -0.17 -0.12 -0.79 -0.55 8.40 6.77 2dx4A2 ALA 6 HA -0.03 -0.02 0.25 -0.75 4.34 3.78 2dx4A2 ALA 6 HB3 -0.92 0.02 0.08 -0.04 1.41 0.55 2dx4A2 HIS 7 H 0.12 0.28 0.12 -0.55 8.41 8.39 2dx4A2 HIS 7 HA -0.08 0.06 0.47 -0.75 4.63 4.33 2dx4A2 HIS 7 HB2 -0.09 0.01 0.09 -0.04 3.26 3.23 2dx4A2 HIS 7 HB3 -0.10 0.31 -0.31 -0.04 3.20 3.06 2dx4A2 HIS 7 HD2 -0.10 0.14 -0.34 -0.04 6.97 6.63 2dx4A2 HIS 7 HE1 -0.03 0.04 0.05 -0.04 7.75 7.77 2dx4A2 ALA 8 H -0.82 0.16 0.11 -0.55 8.40 7.30 2dx4A2 ALA 8 HA -0.25 0.04 0.39 -0.75 4.34 3.76 2dx4A2 ALA 8 HB3 -0.45 0.03 0.20 -0.04 1.41 1.15 2dx4A2 LYS 9 H -0.46 0.12 0.06 -0.55 8.42 7.59 2dx4A2 LYS 9 HA 0.08 0.02 0.32 -0.75 4.32 3.99 2dx4A2 LYS 9 HB2 0.34 -0.02 -0.03 -0.04 1.87 2.11 2dx4A2 LYS 9 HB3 0.16 0.14 -0.21 -0.04 1.79 1.83 2dx4A2 LYS 9 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 2dx4A2 LYS 9 HG3 0.12 0.02 0.09 -0.04 1.46 1.66 2dx4A2 LYS 9 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2dx4A2 LYS 9 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2dx4A2 LYS 9 HE2 0.05 0.02 -0.01 -0.04 2.99 3.02 2dx4A2 LYS 9 HE3 0.08 -0.05 0.02 -0.04 2.99 2.99 2dx4A2 ALA 10 H -0.03 -0.06 -0.29 -0.55 8.40 7.47 2dx4A2 ALA 10 HA 0.01 -0.04 0.27 -0.75 4.34 3.83 2dx4A2 ALA 10 HB3 0.06 0.03 -0.05 -0.04 1.41 1.41 2dx4A2 GLY 11 H -0.04 -0.16 -0.04 -0.55 8.43 7.64 2dx4A2 GLY 11 HA2 -0.03 -0.10 0.35 -0.51 4.01 3.72 2dx4A2 GLY 11 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 2dx4A2 TYR 12 H 0.12 0.98 -0.21 -0.55 8.29 8.63 2dx4A2 TYR 12 HA 0.04 0.05 0.33 -0.75 4.56 4.23 2dx4A2 TYR 12 HB2 0.05 0.29 0.07 -0.04 3.06 3.43 2dx4A2 TYR 12 HB3 0.05 0.02 -0.09 -0.04 2.98 2.92 2dx4A2 TYR 12 HD2 0.09 -0.01 -0.08 -0.04 7.15 7.11 2dx4A2 TYR 12 HE2 0.22 0.08 0.05 -0.04 6.85 7.16 2dx4A2 ILE 13 H 0.03 0.02 -0.60 -0.55 8.25 7.15 2dx4A2 ILE 13 HA -0.05 -0.22 0.34 -0.75 4.18 3.50 2dx4A2 ILE 13 HB -0.06 -0.08 -0.09 -0.04 1.89 1.61 2dx4A2 ILE 13 HG12 0.03 -0.06 -0.06 -0.04 1.49 1.35 2dx4A2 ILE 13 HG13 0.05 0.04 -0.19 -0.04 1.21 1.08 2dx4A2 ILE 13 HG23 -0.01 0.04 -0.07 -0.04 0.93 0.85 2dx4A2 ILE 13 HD13 -0.28 0.03 -0.10 -0.04 0.88 0.49 2dx4A2 VAL 14 H -0.08 -0.01 0.26 -0.55 8.24 7.87 2dx4A2 VAL 14 HA -0.32 0.22 0.91 -0.75 4.13 4.19 2dx4A2 VAL 14 HB -0.39 0.35 0.10 -0.04 2.12 2.14 2dx4A2 VAL 14 HG13 -0.42 -0.08 0.02 -0.04 0.97 0.45 2dx4A2 VAL 14 HG23 -1.74 -0.02 0.08 -0.04 0.95 -0.77 2dx4A2 HIS 15 H -0.86 0.14 0.04 -0.55 8.41 7.18 2dx4A2 HIS 15 HA -0.33 0.05 0.53 -0.75 4.63 4.12 2dx4A2 HIS 15 HB2 -0.15 -0.01 0.14 -0.04 3.26 3.19 2dx4A2 HIS 15 HB3 -0.08 0.00 0.17 -0.04 3.20 3.24 2dx4A2 HIS 15 HD2 0.52 -0.07 0.03 -0.04 6.97 7.40 2dx4A2 HIS 15 HE1 -0.01 0.05 -0.19 -0.04 7.75 7.56 2dx4A2 TRP 16 H -0.39 0.07 0.02 -0.55 7.97 7.12 2dx4A2 TRP 16 HA -0.07 0.14 0.44 -0.75 4.62 4.37 2dx4A2 TRP 16 HB2 -0.11 -0.05 -0.01 -0.04 3.23 3.02 2dx4A2 TRP 16 HB3 -0.09 -0.01 0.19 -0.04 3.23 3.28 2dx4A2 TRP 16 HD1 0.15 0.05 -0.09 -0.04 7.22 7.28 2dx4A2 TRP 16 HE1 0.03 0.11 0.03 -0.04 10.20 10.32 2dx4A2 TRP 16 HE3 -0.02 0.03 -0.00 -0.04 7.59 7.56 2dx4A2 TRP 16 HZ2 -0.07 0.06 0.02 -0.04 7.44 7.41 2dx4A2 TRP 16 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.09 2dx4A2 TRP 16 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 2dx4A2 THR 17 H 0.13 0.26 0.16 -0.55 8.28 8.29 2dx4A2 THR 17 HA -0.13 0.11 0.65 -0.75 4.39 4.27 2dx4A2 THR 17 HB -0.05 -0.02 0.01 -0.04 4.32 4.22 2dx4A2 THR 17 HG23 -0.05 0.03 -0.20 -0.04 1.22 0.96 2dx4A2 ALA 18 H -0.09 0.20 0.05 -0.55 8.40 8.01 2dx4A2 ALA 18 HA -0.09 -0.16 0.24 -0.75 4.34 3.58 2dx4A2 ALA 18 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47