============================================================================= 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 9.399 -3.006 -1.128 -99.200 -91.000 TRP6 7 1.020 8.846 -3.913 1.021 -99.200 -91.000 HIS 9 0.900 2.125 -2.740 -3.130 -99.200 -91.000 HIS 10 0.900 -2.387 -6.259 5.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA16 ILE 1 HA -0.02 -0.03 0.16 -0.75 4.18 3.53 1a1pA16 ILE 1 HB -0.02 0.00 0.06 -0.04 1.89 1.89 1a1pA16 ILE 1 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 1a1pA16 ILE 1 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 1a1pA16 ILE 1 HG23 -0.02 -0.01 0.09 -0.04 0.93 0.95 1a1pA16 ILE 1 HD13 -0.02 -0.01 -0.23 -0.04 0.88 0.58 1a1pA16 CYS 2 H -0.03 0.17 0.08 -0.55 8.50 8.17 1a1pA16 CYS 2 HA -0.02 0.12 0.97 -0.75 4.58 4.89 1a1pA16 CYS 2 HB2 -0.02 -0.06 0.04 -0.04 2.97 2.89 1a1pA16 CYS 2 HB3 -0.02 0.07 -0.03 -0.04 2.97 2.95 1a1pA16 VAL 3 H -0.03 0.09 0.12 -0.55 8.24 7.87 1a1pA16 VAL 3 HA -0.08 0.19 0.63 -0.75 4.13 4.13 1a1pA16 VAL 3 HB -0.04 -0.03 -0.12 -0.04 2.12 1.89 1a1pA16 VAL 3 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1a1pA16 VAL 3 HG23 -0.05 0.03 -0.45 -0.04 0.95 0.44 1a1pA16 VAL 4 H -0.02 -0.09 0.11 -0.55 8.24 7.68 1a1pA16 VAL 4 HA -0.08 0.01 0.32 -0.75 4.13 3.63 1a1pA16 VAL 4 HB -0.04 0.02 0.13 -0.04 2.12 2.19 1a1pA16 VAL 4 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1a1pA16 VAL 4 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.76 1a1pA16 GLN 5 H -0.23 0.05 0.12 -0.55 8.47 7.86 1a1pA16 GLN 5 HA -0.86 -0.06 0.42 -0.75 4.36 3.11 1a1pA16 GLN 5 HB2 -0.33 0.09 -0.45 -0.04 2.15 1.42 1a1pA16 GLN 5 HB3 -0.79 -0.32 0.04 -0.04 2.02 0.91 1a1pA16 GLN 5 HG2 -0.81 0.05 0.09 -0.04 2.40 1.69 1a1pA16 GLN 5 HG3 -1.37 -0.07 0.11 -0.04 2.39 1.02 1a1pA16 GLN 5 HE21 -0.06 0.04 0.02 -0.04 6.97 6.93 1a1pA16 GLN 5 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.59 1a1pA16 ASP 6 H -0.55 0.08 0.07 -0.55 8.40 7.45 1a1pA16 ASP 6 HA 0.06 0.18 0.30 -0.75 4.63 4.42 1a1pA16 ASP 6 HB2 -0.12 -0.05 0.05 -0.04 2.71 2.55 1a1pA16 ASP 6 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1a1pA16 TRP 7 H -1.40 -0.11 -0.38 -0.55 7.97 5.53 1a1pA16 TRP 7 HA -0.22 0.23 0.85 -0.75 4.62 4.73 1a1pA16 TRP 7 HB2 -0.09 0.03 0.03 -0.04 3.23 3.15 1a1pA16 TRP 7 HB3 -0.06 0.02 -0.04 -0.04 3.23 3.11 1a1pA16 TRP 7 HD1 -0.03 0.03 -0.04 -0.04 7.22 7.14 1a1pA16 TRP 7 HE1 -0.02 0.02 0.01 -0.04 10.20 10.16 1a1pA16 TRP 7 HE3 -0.12 0.09 -0.82 -0.04 7.59 6.70 1a1pA16 TRP 7 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.40 1a1pA16 TRP 7 HZ3 -0.06 0.04 -0.02 -0.04 7.13 7.05 1a1pA16 TRP 7 HH2 -0.03 0.02 0.01 -0.04 7.19 7.14 1a1pA16 GLY 8 H -1.05 -0.12 -0.29 -0.55 8.43 6.43 1a1pA16 GLY 8 HA2 0.14 0.24 0.89 -0.51 4.01 4.77 1a1pA16 GLY 8 HA3 -0.05 -0.08 0.33 -0.51 4.01 3.71 1a1pA16 HIS 9 H -0.42 0.15 -0.24 -0.55 8.41 7.36 1a1pA16 HIS 9 HA -0.05 0.16 0.43 -0.75 4.63 4.41 1a1pA16 HIS 9 HB2 0.03 -0.00 -0.07 -0.04 3.26 3.17 1a1pA16 HIS 9 HB3 0.01 -0.14 0.02 -0.04 3.20 3.04 1a1pA16 HIS 9 HD2 -0.11 0.38 -0.13 -0.04 6.97 7.06 1a1pA16 HIS 9 HE1 0.02 -0.03 0.04 -0.04 7.75 7.75 1a1pA16 HIS 10 H 0.19 -0.00 0.08 -0.55 8.41 8.13 1a1pA16 HIS 10 HA 0.04 0.24 0.86 -0.75 4.63 5.01 1a1pA16 HIS 10 HB2 0.01 0.02 -0.06 -0.04 3.26 3.20 1a1pA16 HIS 10 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 1a1pA16 HIS 10 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.88 1a1pA16 HIS 10 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 1a1pA16 ARG 11 H 0.11 -0.03 -0.01 -0.55 8.46 7.98 1a1pA16 ARG 11 HA 0.06 0.10 0.37 -0.75 4.34 4.12 1a1pA16 ARG 11 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 1a1pA16 ARG 11 HB3 0.04 0.29 0.03 -0.04 1.80 2.12 1a1pA16 ARG 11 HG2 -0.09 -0.15 -0.14 -0.04 1.67 1.25 1a1pA16 ARG 11 HG3 -0.11 0.01 0.04 -0.04 1.67 1.57 1a1pA16 ARG 11 HD2 -0.31 0.12 -0.16 -0.04 3.22 2.83 1a1pA16 ARG 11 HD3 -1.06 -0.04 -0.15 -0.04 3.22 1.93 1a1pA16 CYS 12 H 0.02 0.16 0.10 -0.55 8.50 8.23 1a1pA16 CYS 12 HA -0.03 0.17 0.91 -0.75 4.58 4.88 1a1pA16 CYS 12 HB2 -0.08 -0.04 0.10 -0.04 2.97 2.91 1a1pA16 CYS 12 HB3 -0.07 0.13 0.05 -0.04 2.97 3.05 1a1pA16 THR 13 H -0.03 0.15 0.08 -0.55 8.28 7.93 1a1pA16 THR 13 HA -0.02 0.20 0.52 -0.75 4.39 4.35 1a1pA16 THR 13 HB -0.02 0.02 0.09 -0.04 4.32 4.37 1a1pA16 THR 13 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18