============================================================================= 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 9.084 -2.045 0.905 -99.200 -91.000 TRP6 7 1.020 7.814 -2.798 2.791 -99.200 -91.000 HIS 9 0.900 2.368 -2.867 -3.831 -99.200 -91.000 HIS 10 0.900 -0.037 -4.765 3.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA6 ILE 1 HA -0.02 -0.04 0.21 -0.75 4.18 3.57 1a1pA6 ILE 1 HB -0.02 0.02 0.04 -0.04 1.89 1.89 1a1pA6 ILE 1 HG12 -0.02 -0.04 -0.20 -0.04 1.49 1.19 1a1pA6 ILE 1 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1a1pA6 ILE 1 HG23 -0.01 -0.00 0.05 -0.04 0.93 0.92 1a1pA6 ILE 1 HD13 -0.01 -0.04 -0.23 -0.04 0.88 0.55 1a1pA6 CYS 2 H -0.03 0.17 0.04 -0.55 8.50 8.13 1a1pA6 CYS 2 HA -0.01 0.13 0.86 -0.75 4.58 4.80 1a1pA6 CYS 2 HB2 -0.00 -0.05 0.15 -0.04 2.97 3.03 1a1pA6 CYS 2 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 1a1pA6 VAL 3 H -0.03 0.18 0.08 -0.55 8.24 7.93 1a1pA6 VAL 3 HA -0.04 0.23 0.82 -0.75 4.13 4.39 1a1pA6 VAL 3 HB -0.03 -0.01 0.04 -0.04 2.12 2.09 1a1pA6 VAL 3 HG13 -0.02 -0.00 0.08 -0.04 0.97 0.98 1a1pA6 VAL 3 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.78 1a1pA6 VAL 4 H -0.05 0.01 -0.12 -0.55 8.24 7.53 1a1pA6 VAL 4 HA -0.12 0.14 0.72 -0.75 4.13 4.10 1a1pA6 VAL 4 HB -0.05 0.03 0.05 -0.04 2.12 2.11 1a1pA6 VAL 4 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.89 1a1pA6 VAL 4 HG23 -0.10 0.02 0.01 -0.04 0.95 0.84 1a1pA6 GLN 5 H -0.40 0.14 0.14 -0.55 8.47 7.80 1a1pA6 GLN 5 HA -2.05 -0.00 0.34 -0.75 4.36 1.90 1a1pA6 GLN 5 HB2 -0.31 -0.03 -0.83 -0.04 2.15 0.94 1a1pA6 GLN 5 HB3 -0.57 0.35 0.20 -0.04 2.02 1.96 1a1pA6 GLN 5 HG2 -0.36 0.15 0.12 -0.04 2.40 2.27 1a1pA6 GLN 5 HG3 -1.29 -0.10 0.09 -0.04 2.39 1.06 1a1pA6 GLN 5 HE21 0.59 0.09 -0.02 -0.04 6.97 7.59 1a1pA6 GLN 5 HE22 0.14 -0.03 -0.03 -0.04 7.69 7.73 1a1pA6 ASP 6 H -0.59 0.07 -0.21 -0.55 8.40 7.12 1a1pA6 ASP 6 HA -0.20 0.12 0.15 -0.75 4.63 3.95 1a1pA6 ASP 6 HB2 -0.25 -0.10 0.05 -0.04 2.71 2.37 1a1pA6 ASP 6 HB3 -0.11 0.05 -0.03 -0.04 2.70 2.57 1a1pA6 TRP 7 H -1.44 -0.09 -0.68 -0.55 7.97 5.21 1a1pA6 TRP 7 HA -0.20 0.16 0.65 -0.75 4.62 4.47 1a1pA6 TRP 7 HB2 -0.09 0.03 0.02 -0.04 3.23 3.15 1a1pA6 TRP 7 HB3 -0.08 0.00 0.00 -0.04 3.23 3.11 1a1pA6 TRP 7 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.13 1a1pA6 TRP 7 HE1 -0.02 0.01 0.01 -0.04 10.20 10.16 1a1pA6 TRP 7 HE3 -0.09 0.11 -0.73 -0.04 7.59 6.84 1a1pA6 TRP 7 HZ2 -0.00 -0.00 0.02 -0.04 7.44 7.42 1a1pA6 TRP 7 HZ3 -0.01 0.05 0.01 -0.04 7.13 7.13 1a1pA6 TRP 7 HH2 0.02 0.02 0.01 -0.04 7.19 7.20 1a1pA6 GLY 8 H -0.93 0.32 -0.28 -0.55 8.43 6.99 1a1pA6 GLY 8 HA2 0.09 0.18 0.93 -0.51 4.01 4.70 1a1pA6 GLY 8 HA3 0.17 -0.10 0.36 -0.51 4.01 3.92 1a1pA6 HIS 9 H -0.24 0.12 -0.13 -0.55 8.41 7.62 1a1pA6 HIS 9 HA -0.34 0.09 0.43 -0.75 4.63 4.07 1a1pA6 HIS 9 HB2 -0.10 0.01 0.03 -0.04 3.26 3.16 1a1pA6 HIS 9 HB3 -0.11 -0.05 -0.02 -0.04 3.20 2.99 1a1pA6 HIS 9 HD2 -0.21 0.07 -0.23 -0.04 6.97 6.55 1a1pA6 HIS 9 HE1 -0.06 -0.05 0.02 -0.04 7.75 7.62 1a1pA6 HIS 10 H 0.00 0.02 0.03 -0.55 8.41 7.92 1a1pA6 HIS 10 HA 0.04 0.23 0.82 -0.75 4.63 4.97 1a1pA6 HIS 10 HB2 0.00 -0.15 0.16 -0.04 3.26 3.24 1a1pA6 HIS 10 HB3 0.01 0.04 0.06 -0.04 3.20 3.27 1a1pA6 HIS 10 HD2 -0.02 -0.05 -0.06 -0.04 6.97 6.79 1a1pA6 HIS 10 HE1 0.07 -0.06 -0.06 -0.04 7.75 7.65 1a1pA6 ARG 11 H 0.14 0.11 0.07 -0.55 8.46 8.23 1a1pA6 ARG 11 HA 0.01 0.12 0.43 -0.75 4.34 4.15 1a1pA6 ARG 11 HB2 0.02 -0.01 0.18 -0.04 1.90 2.05 1a1pA6 ARG 11 HB3 0.04 0.30 -0.12 -0.04 1.80 1.98 1a1pA6 ARG 11 HG2 0.05 -0.08 -0.14 -0.04 1.67 1.47 1a1pA6 ARG 11 HG3 0.02 0.01 0.02 -0.04 1.67 1.69 1a1pA6 ARG 11 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 1a1pA6 ARG 11 HD3 0.07 0.05 -0.25 -0.04 3.22 3.05 1a1pA6 CYS 12 H 0.00 0.13 0.12 -0.55 8.50 8.21 1a1pA6 CYS 12 HA 0.00 0.15 0.50 -0.75 4.58 4.48 1a1pA6 CYS 12 HB2 -0.02 -0.00 0.11 -0.04 2.97 3.02 1a1pA6 CYS 12 HB3 -0.01 0.08 0.13 -0.04 2.97 3.12 1a1pA6 THR 13 H -0.02 0.02 -0.70 -0.55 8.28 7.04 1a1pA6 THR 13 HA -0.02 0.19 0.34 -0.75 4.39 4.15 1a1pA6 THR 13 HB -0.05 -0.08 -0.17 -0.04 4.32 3.98 1a1pA6 THR 13 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16