============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 7 1.040 9.601 -2.985 -0.654 -99.200 -91.000 TRP6 7 1.020 8.896 -3.950 1.422 -99.200 -91.000 HIS 9 0.900 1.576 -1.598 -2.975 -99.200 -91.000 HIS 10 0.900 -0.056 -3.957 4.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA7 ILE 1 HA -0.03 -0.01 0.13 -0.75 4.18 3.52 1a1pA7 ILE 1 HB -0.02 0.01 0.04 -0.04 1.89 1.87 1a1pA7 ILE 1 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 1a1pA7 ILE 1 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 1a1pA7 ILE 1 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1a1pA7 ILE 1 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1a1pA7 CYS 2 H -0.04 0.22 0.07 -0.55 8.50 8.19 1a1pA7 CYS 2 HA -0.05 -0.03 0.51 -0.75 4.58 4.26 1a1pA7 CYS 2 HB2 -0.05 -0.03 0.07 -0.04 2.97 2.91 1a1pA7 CYS 2 HB3 -0.03 0.03 0.13 -0.04 2.97 3.05 1a1pA7 VAL 3 H -0.07 0.08 0.27 -0.55 8.24 7.97 1a1pA7 VAL 3 HA -0.17 0.17 0.71 -0.75 4.13 4.08 1a1pA7 VAL 3 HB -0.05 0.02 -0.05 -0.04 2.12 1.99 1a1pA7 VAL 3 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1a1pA7 VAL 3 HG23 -0.07 0.04 -0.47 -0.04 0.95 0.41 1a1pA7 VAL 4 H -0.10 -0.10 0.12 -0.55 8.24 7.61 1a1pA7 VAL 4 HA -0.11 0.01 0.34 -0.75 4.13 3.61 1a1pA7 VAL 4 HB -0.08 0.01 0.13 -0.04 2.12 2.14 1a1pA7 VAL 4 HG13 -0.12 0.01 0.01 -0.04 0.97 0.83 1a1pA7 VAL 4 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.73 1a1pA7 GLN 5 H -0.26 0.04 0.11 -0.55 8.47 7.82 1a1pA7 GLN 5 HA -0.84 -0.10 0.41 -0.75 4.36 3.08 1a1pA7 GLN 5 HB2 -0.46 0.22 -0.36 -0.04 2.15 1.50 1a1pA7 GLN 5 HB3 -0.93 -0.20 0.10 -0.04 2.02 0.95 1a1pA7 GLN 5 HG2 -0.65 -0.07 0.09 -0.04 2.40 1.73 1a1pA7 GLN 5 HG3 -0.29 -0.07 -0.02 -0.04 2.39 1.97 1a1pA7 GLN 5 HE21 0.08 -0.06 0.02 -0.04 6.97 6.97 1a1pA7 GLN 5 HE22 -0.33 0.80 0.16 -0.04 7.69 8.28 1a1pA7 ASP 6 H -0.62 0.05 0.07 -0.55 8.40 7.36 1a1pA7 ASP 6 HA -0.32 0.20 0.34 -0.75 4.63 4.10 1a1pA7 ASP 6 HB2 -0.23 -0.11 0.15 -0.04 2.71 2.48 1a1pA7 ASP 6 HB3 -0.12 0.05 0.01 -0.04 2.70 2.59 1a1pA7 TRP 7 H -1.22 -0.02 -0.08 -0.55 7.97 6.11 1a1pA7 TRP 7 HA -0.17 0.18 0.65 -0.75 4.62 4.53 1a1pA7 TRP 7 HB2 -0.06 0.04 0.04 -0.04 3.23 3.21 1a1pA7 TRP 7 HB3 -0.07 0.01 0.04 -0.04 3.23 3.17 1a1pA7 TRP 7 HD1 -0.05 0.03 0.02 -0.04 7.22 7.19 1a1pA7 TRP 7 HE1 -0.02 0.02 0.03 -0.04 10.20 10.18 1a1pA7 TRP 7 HE3 -0.04 0.08 -0.79 -0.04 7.59 6.80 1a1pA7 TRP 7 HZ2 -0.01 0.00 0.02 -0.04 7.44 7.41 1a1pA7 TRP 7 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.11 1a1pA7 TRP 7 HH2 0.00 0.02 0.00 -0.04 7.19 7.18 1a1pA7 GLY 8 H -1.06 -0.11 -0.50 -0.55 8.43 6.21 1a1pA7 GLY 8 HA2 0.22 0.22 0.87 -0.51 4.01 4.80 1a1pA7 GLY 8 HA3 -0.20 -0.08 0.31 -0.51 4.01 3.53 1a1pA7 HIS 9 H -0.03 0.13 -0.27 -0.55 8.41 7.70 1a1pA7 HIS 9 HA -0.33 0.23 0.43 -0.75 4.63 4.21 1a1pA7 HIS 9 HB2 -0.04 0.00 0.01 -0.04 3.26 3.20 1a1pA7 HIS 9 HB3 -0.05 -0.15 0.01 -0.04 3.20 2.96 1a1pA7 HIS 9 HD2 -0.03 -0.07 -0.00 -0.04 6.97 6.83 1a1pA7 HIS 9 HE1 -0.13 -0.01 -0.04 -0.04 7.75 7.53 1a1pA7 HIS 10 H -0.03 0.02 -0.00 -0.55 8.41 7.86 1a1pA7 HIS 10 HA 0.03 0.25 0.84 -0.75 4.63 5.00 1a1pA7 HIS 10 HB2 -0.03 -0.08 0.12 -0.04 3.26 3.24 1a1pA7 HIS 10 HB3 -0.01 0.03 0.09 -0.04 3.20 3.27 1a1pA7 HIS 10 HD2 -0.02 -0.05 -0.05 -0.04 6.97 6.80 1a1pA7 HIS 10 HE1 0.01 -0.02 -0.09 -0.04 7.75 7.61 1a1pA7 ARG 11 H 0.12 0.12 0.01 -0.55 8.46 8.16 1a1pA7 ARG 11 HA 0.03 0.14 0.55 -0.75 4.34 4.30 1a1pA7 ARG 11 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 1a1pA7 ARG 11 HB3 0.04 0.13 -0.13 -0.04 1.80 1.79 1a1pA7 ARG 11 HG2 0.03 -0.05 -0.19 -0.04 1.67 1.42 1a1pA7 ARG 11 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 1a1pA7 ARG 11 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1a1pA7 ARG 11 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 1a1pA7 CYS 12 H -0.03 0.07 -0.01 -0.55 8.50 7.97 1a1pA7 CYS 12 HA -0.02 0.13 0.54 -0.75 4.58 4.47 1a1pA7 CYS 12 HB2 -0.10 -0.05 0.23 -0.04 2.97 3.01 1a1pA7 CYS 12 HB3 -0.06 0.08 0.16 -0.04 2.97 3.11 1a1pA7 THR 13 H -0.05 0.09 0.04 -0.55 8.28 7.81 1a1pA7 THR 13 HA -0.01 0.24 0.52 -0.75 4.39 4.38 1a1pA7 THR 13 HB -0.02 0.00 -0.34 -0.04 4.32 3.92 1a1pA7 THR 13 HG23 -0.03 0.00 0.03 -0.04 1.22 1.19