============================================================================= 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 9.269 -2.776 -0.402 -99.200 -91.000 TRP6 7 1.020 8.532 -3.771 1.646 -99.200 -91.000 HIS 9 0.900 2.211 -2.881 -3.925 -99.200 -91.000 HIS 10 0.900 -1.436 -6.986 4.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA5 ILE 1 HA -0.03 -0.01 0.12 -0.75 4.18 3.50 1a1pA5 ILE 1 HB -0.02 0.00 0.04 -0.04 1.89 1.86 1a1pA5 ILE 1 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 1a1pA5 ILE 1 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.15 1a1pA5 ILE 1 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.70 1a1pA5 ILE 1 HD13 -0.03 -0.01 0.06 -0.04 0.88 0.86 1a1pA5 CYS 2 H -0.04 0.25 0.08 -0.55 8.50 8.24 1a1pA5 CYS 2 HA -0.06 0.01 0.65 -0.75 4.58 4.43 1a1pA5 CYS 2 HB2 -0.07 -0.04 0.09 -0.04 2.97 2.91 1a1pA5 CYS 2 HB3 -0.05 0.03 0.12 -0.04 2.97 3.03 1a1pA5 VAL 3 H -0.09 0.03 0.21 -0.55 8.24 7.84 1a1pA5 VAL 3 HA -0.16 0.19 0.59 -0.75 4.13 4.00 1a1pA5 VAL 3 HB -0.07 -0.02 -0.10 -0.04 2.12 1.89 1a1pA5 VAL 3 HG13 -0.07 -0.02 0.03 -0.04 0.97 0.86 1a1pA5 VAL 3 HG23 -0.06 0.01 -0.47 -0.04 0.95 0.39 1a1pA5 VAL 4 H -0.13 -0.09 0.13 -0.55 8.24 7.60 1a1pA5 VAL 4 HA -0.15 0.01 0.38 -0.75 4.13 3.62 1a1pA5 VAL 4 HB -0.11 0.01 0.14 -0.04 2.12 2.12 1a1pA5 VAL 4 HG13 -0.13 0.01 0.06 -0.04 0.97 0.87 1a1pA5 VAL 4 HG23 -0.17 -0.03 -0.01 -0.04 0.95 0.69 1a1pA5 GLN 5 H -0.28 0.06 0.14 -0.55 8.47 7.85 1a1pA5 GLN 5 HA -0.93 -0.05 0.45 -0.75 4.36 3.07 1a1pA5 GLN 5 HB2 -0.40 0.41 -0.04 -0.04 2.15 2.07 1a1pA5 GLN 5 HB3 -1.25 -0.19 0.17 -0.04 2.02 0.71 1a1pA5 GLN 5 HG2 -0.40 -0.05 0.06 -0.04 2.40 1.98 1a1pA5 GLN 5 HG3 -0.28 0.05 -0.17 -0.04 2.39 1.95 1a1pA5 GLN 5 HE21 -0.09 -0.01 0.01 -0.04 6.97 6.84 1a1pA5 GLN 5 HE22 0.08 0.02 0.01 -0.04 7.69 7.76 1a1pA5 ASP 6 H -0.54 0.09 0.09 -0.55 8.40 7.50 1a1pA5 ASP 6 HA -0.02 0.19 0.30 -0.75 4.63 4.35 1a1pA5 ASP 6 HB2 -0.09 -0.09 0.12 -0.04 2.71 2.61 1a1pA5 ASP 6 HB3 0.06 0.04 0.02 -0.04 2.70 2.78 1a1pA5 TRP 7 H -1.23 -0.15 -0.43 -0.55 7.97 5.62 1a1pA5 TRP 7 HA -0.13 0.24 0.83 -0.75 4.62 4.81 1a1pA5 TRP 7 HB2 -0.02 0.03 0.02 -0.04 3.23 3.22 1a1pA5 TRP 7 HB3 -0.01 0.04 -0.06 -0.04 3.23 3.15 1a1pA5 TRP 7 HD1 0.02 0.05 -0.05 -0.04 7.22 7.19 1a1pA5 TRP 7 HE1 0.02 0.02 0.02 -0.04 10.20 10.22 1a1pA5 TRP 7 HE3 0.04 0.08 -0.76 -0.04 7.59 6.90 1a1pA5 TRP 7 HZ2 0.01 0.01 0.02 -0.04 7.44 7.45 1a1pA5 TRP 7 HZ3 0.03 0.03 -0.03 -0.04 7.13 7.12 1a1pA5 TRP 7 HH2 0.01 0.02 0.00 -0.04 7.19 7.19 1a1pA5 GLY 8 H -0.79 -0.15 -0.25 -0.55 8.43 6.70 1a1pA5 GLY 8 HA2 0.45 0.18 0.65 -0.51 4.01 4.78 1a1pA5 GLY 8 HA3 -0.14 -0.07 0.33 -0.51 4.01 3.62 1a1pA5 HIS 9 H 0.29 0.35 -0.33 -0.55 8.41 8.17 1a1pA5 HIS 9 HA 0.00 0.06 0.45 -0.75 4.63 4.38 1a1pA5 HIS 9 HB2 0.06 0.02 0.07 -0.04 3.26 3.37 1a1pA5 HIS 9 HB3 0.03 -0.05 -0.09 -0.04 3.20 3.05 1a1pA5 HIS 9 HD2 -0.07 -0.17 -0.74 -0.04 6.97 5.94 1a1pA5 HIS 9 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.65 1a1pA5 HIS 10 H 0.13 0.07 0.11 -0.55 8.41 8.17 1a1pA5 HIS 10 HA 0.05 0.19 0.69 -0.75 4.63 4.80 1a1pA5 HIS 10 HB2 -0.01 0.04 0.11 -0.04 3.26 3.36 1a1pA5 HIS 10 HB3 -0.00 -0.09 0.11 -0.04 3.20 3.17 1a1pA5 HIS 10 HD2 0.05 0.05 -0.15 -0.04 6.97 6.88 1a1pA5 HIS 10 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1a1pA5 ARG 11 H 0.11 0.05 0.01 -0.55 8.46 8.08 1a1pA5 ARG 11 HA 0.02 0.08 0.30 -0.75 4.34 3.98 1a1pA5 ARG 11 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1a1pA5 ARG 11 HB3 -0.05 0.31 -0.15 -0.04 1.80 1.87 1a1pA5 ARG 11 HG2 0.07 -0.07 -0.08 -0.04 1.67 1.55 1a1pA5 ARG 11 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 1a1pA5 ARG 11 HD2 -0.25 -0.07 -0.30 -0.04 3.22 2.56 1a1pA5 ARG 11 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1a1pA5 CYS 12 H 0.00 0.10 0.05 -0.55 8.50 8.10 1a1pA5 CYS 12 HA -0.00 0.09 0.50 -0.75 4.58 4.41 1a1pA5 CYS 12 HB2 -0.04 -0.00 0.21 -0.04 2.97 3.09 1a1pA5 CYS 12 HB3 -0.03 0.08 0.09 -0.04 2.97 3.08 1a1pA5 THR 13 H -0.01 0.18 0.00 -0.55 8.28 7.90 1a1pA5 THR 13 HA -0.00 0.25 0.55 -0.75 4.39 4.43 1a1pA5 THR 13 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1a1pA5 THR 13 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23