============================================================================= 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 3.004 -0.144 7.197 -99.200 -91.000 TRP 4 1.040 -0.703 -4.308 -1.924 -99.200 -91.000 TRP6 4 1.020 0.694 -5.975 -2.810 -99.200 -91.000 HIS 7 0.900 -7.776 3.474 -3.750 -99.200 -91.000 TYR 12 0.840 -0.566 4.211 0.777 -99.200 -91.000 HIS 15 0.900 3.503 -3.060 -6.139 -99.200 -91.000 TRP 16 1.040 4.529 -0.278 0.901 -99.200 -91.000 TRP6 16 1.020 6.660 0.047 -0.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx4A10 ILE 1 HA -0.72 -0.06 0.13 -0.75 4.18 2.78 2dx4A10 ILE 1 HB -0.11 0.00 -0.01 -0.04 1.89 1.73 2dx4A10 ILE 1 HG12 -0.01 0.02 0.04 -0.04 1.49 1.50 2dx4A10 ILE 1 HG13 0.04 0.00 0.05 -0.04 1.21 1.26 2dx4A10 ILE 1 HG23 -0.21 -0.04 0.17 -0.04 0.93 0.82 2dx4A10 ILE 1 HD13 0.00 0.00 0.01 -0.04 0.88 0.86 2dx4A10 ASN 2 H -0.53 0.18 0.15 -0.55 8.53 7.78 2dx4A10 ASN 2 HA -0.04 0.06 0.11 -0.75 4.76 4.13 2dx4A10 ASN 2 HB2 -0.02 -0.09 -0.25 -0.04 2.88 2.47 2dx4A10 ASN 2 HB3 -0.04 0.36 -0.01 -0.04 2.79 3.06 2dx4A10 ASN 2 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 2dx4A10 ASN 2 HD22 0.01 0.10 0.04 -0.04 7.74 7.86 2dx4A10 TYR 3 H -0.24 0.09 -0.02 -0.55 8.29 7.57 2dx4A10 TYR 3 HA 0.22 0.24 0.53 -0.75 4.56 4.78 2dx4A10 TYR 3 HB2 0.29 -0.00 0.05 -0.04 3.06 3.35 2dx4A10 TYR 3 HB3 0.27 0.06 0.08 -0.04 2.98 3.36 2dx4A10 TYR 3 HD2 -0.10 0.04 -0.11 -0.04 7.15 6.95 2dx4A10 TYR 3 HE2 -0.05 0.08 -0.02 -0.04 6.85 6.81 2dx4A10 TRP 4 H 0.46 0.08 -0.80 -0.55 7.97 7.17 2dx4A10 TRP 4 HA 0.18 -0.25 0.20 -0.75 4.62 3.99 2dx4A10 TRP 4 HB2 0.10 0.04 -0.14 -0.04 3.23 3.19 2dx4A10 TRP 4 HB3 0.07 -0.03 -0.00 -0.04 3.23 3.22 2dx4A10 TRP 4 HD1 0.01 -0.20 -0.41 -0.04 7.22 6.58 2dx4A10 TRP 4 HE1 -0.04 0.02 0.00 -0.04 10.20 10.14 2dx4A10 TRP 4 HE3 0.07 0.24 -0.14 -0.04 7.59 7.72 2dx4A10 TRP 4 HZ2 0.08 -0.00 0.05 -0.04 7.44 7.53 2dx4A10 TRP 4 HZ3 0.06 0.06 0.01 -0.04 7.13 7.22 2dx4A10 TRP 4 HH2 0.08 -0.01 0.04 -0.04 7.19 7.26 2dx4A10 LEU 5 H 0.47 0.07 -0.15 -0.55 8.37 8.21 2dx4A10 LEU 5 HA 0.25 -0.05 0.25 -0.75 4.35 4.04 2dx4A10 LEU 5 HB2 0.05 -0.00 -0.10 -0.04 1.64 1.56 2dx4A10 LEU 5 HB3 -0.09 0.23 -0.24 -0.04 1.64 1.50 2dx4A10 LEU 5 HG -0.21 0.02 -0.06 -0.04 1.64 1.35 2dx4A10 LEU 5 HD13 -0.33 -0.02 -0.15 -0.04 0.93 0.39 2dx4A10 LEU 5 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.71 2dx4A10 ALA 6 H 0.51 0.13 -0.12 -0.55 8.40 8.37 2dx4A10 ALA 6 HA 0.08 0.21 0.75 -0.75 4.34 4.63 2dx4A10 ALA 6 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2dx4A10 HIS 7 H 0.13 0.09 -0.16 -0.55 8.41 7.93 2dx4A10 HIS 7 HA 0.05 0.23 0.72 -0.75 4.63 4.87 2dx4A10 HIS 7 HB2 0.04 0.08 0.03 -0.04 3.26 3.37 2dx4A10 HIS 7 HB3 0.05 -0.01 -0.33 -0.04 3.20 2.86 2dx4A10 HIS 7 HD2 -0.00 0.13 -0.13 -0.04 6.97 6.92 2dx4A10 HIS 7 HE1 0.02 0.06 -0.01 -0.04 7.75 7.76 2dx4A10 ALA 8 H -0.45 0.17 -0.09 -0.55 8.40 7.48 2dx4A10 ALA 8 HA -0.21 0.07 0.48 -0.75 4.34 3.93 2dx4A10 ALA 8 HB3 -0.54 0.07 0.09 -0.04 1.41 0.99 2dx4A10 LYS 9 H -0.41 0.21 0.11 -0.55 8.42 7.78 2dx4A10 LYS 9 HA 0.09 0.06 0.35 -0.75 4.32 4.07 2dx4A10 LYS 9 HB2 0.30 0.01 0.09 -0.04 1.87 2.23 2dx4A10 LYS 9 HB3 0.17 -0.02 -0.13 -0.04 1.79 1.77 2dx4A10 LYS 9 HG2 0.16 0.08 0.13 -0.04 1.46 1.79 2dx4A10 LYS 9 HG3 0.12 0.03 0.09 -0.04 1.46 1.66 2dx4A10 LYS 9 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 2dx4A10 LYS 9 HD3 0.08 -0.03 0.03 -0.04 1.68 1.72 2dx4A10 LYS 9 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2dx4A10 LYS 9 HE3 -0.15 0.04 -0.00 -0.04 2.99 2.83 2dx4A10 ALA 10 H -0.01 -0.06 -0.30 -0.55 8.40 7.48 2dx4A10 ALA 10 HA 0.01 -0.02 0.26 -0.75 4.34 3.84 2dx4A10 ALA 10 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 2dx4A10 GLY 11 H -0.04 -0.23 -0.10 -0.55 8.43 7.52 2dx4A10 GLY 11 HA2 -0.05 -0.09 0.35 -0.51 4.01 3.71 2dx4A10 GLY 11 HA3 -0.03 0.07 0.40 -0.51 4.01 3.93 2dx4A10 TYR 12 H 0.10 1.10 -0.04 -0.55 8.29 8.90 2dx4A10 TYR 12 HA -0.00 0.14 0.38 -0.75 4.56 4.33 2dx4A10 TYR 12 HB2 0.03 0.15 -0.09 -0.04 3.06 3.10 2dx4A10 TYR 12 HB3 0.05 -0.18 -0.09 -0.04 2.98 2.71 2dx4A10 TYR 12 HD2 0.07 0.21 0.15 -0.04 7.15 7.53 2dx4A10 TYR 12 HE2 0.20 0.12 0.06 -0.04 6.85 7.19 2dx4A10 ILE 13 H -0.02 -0.11 -0.59 -0.55 8.25 6.98 2dx4A10 ILE 13 HA -0.11 -0.20 0.34 -0.75 4.18 3.46 2dx4A10 ILE 13 HB -0.06 -0.06 -0.11 -0.04 1.89 1.62 2dx4A10 ILE 13 HG12 -0.13 0.00 -0.09 -0.04 1.49 1.24 2dx4A10 ILE 13 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.01 2dx4A10 ILE 13 HG23 -0.09 -0.00 -0.03 -0.04 0.93 0.77 2dx4A10 ILE 13 HD13 -0.30 0.03 -0.34 -0.04 0.88 0.23 2dx4A10 VAL 14 H -0.57 0.05 0.17 -0.55 8.24 7.34 2dx4A10 VAL 14 HA -0.96 0.13 0.66 -0.75 4.13 3.20 2dx4A10 VAL 14 HB -0.48 0.36 -0.14 -0.04 2.12 1.82 2dx4A10 VAL 14 HG13 -1.00 -0.06 0.01 -0.04 0.97 -0.13 2dx4A10 VAL 14 HG23 -1.70 -0.04 0.07 -0.04 0.95 -0.76 2dx4A10 HIS 15 H -1.52 0.13 0.03 -0.55 8.41 6.50 2dx4A10 HIS 15 HA -3.41 0.05 0.46 -0.75 4.63 0.97 2dx4A10 HIS 15 HB2 -0.65 -0.01 0.18 -0.04 3.26 2.73 2dx4A10 HIS 15 HB3 -1.53 0.01 0.17 -0.04 3.20 1.80 2dx4A10 HIS 15 HD2 -0.24 -0.05 -0.01 -0.04 6.97 6.63 2dx4A10 HIS 15 HE1 -0.29 0.03 -0.14 -0.04 7.75 7.31 2dx4A10 TRP 16 H -0.50 0.10 0.02 -0.55 7.97 7.05 2dx4A10 TRP 16 HA 0.03 0.15 0.46 -0.75 4.62 4.51 2dx4A10 TRP 16 HB2 0.15 -0.12 -0.06 -0.04 3.23 3.16 2dx4A10 TRP 16 HB3 0.10 -0.06 0.20 -0.04 3.23 3.43 2dx4A10 TRP 16 HD1 0.25 0.27 -0.44 -0.04 7.22 7.25 2dx4A10 TRP 16 HE1 -0.05 0.14 0.01 -0.04 10.20 10.25 2dx4A10 TRP 16 HE3 0.02 0.02 -0.02 -0.04 7.59 7.57 2dx4A10 TRP 16 HZ2 -0.09 0.07 0.00 -0.04 7.44 7.38 2dx4A10 TRP 16 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.07 2dx4A10 TRP 16 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 2dx4A10 THR 17 H 0.33 0.23 0.23 -0.55 8.28 8.52 2dx4A10 THR 17 HA 0.26 0.15 0.48 -0.75 4.39 4.53 2dx4A10 THR 17 HB 0.13 -0.07 0.12 -0.04 4.32 4.46 2dx4A10 THR 17 HG23 0.26 0.05 -0.10 -0.04 1.22 1.39 2dx4A10 ALA 18 H 0.07 0.23 0.06 -0.55 8.40 8.22 2dx4A10 ALA 18 HA -0.05 0.10 0.39 -0.75 4.34 4.03 2dx4A10 ALA 18 HB3 0.00 0.05 0.06 -0.04 1.41 1.48