============================================================================= 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 9.465 -2.117 -0.088 -99.200 -91.000 TRP6 7 1.020 8.682 -2.874 2.043 -99.200 -91.000 HIS 9 0.900 2.809 -3.894 -3.809 -99.200 -91.000 HIS 10 0.900 -1.075 -6.516 4.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA8 ILE 1 HA -0.03 -0.01 0.11 -0.75 4.18 3.50 1a1pA8 ILE 1 HB -0.02 0.01 0.03 -0.04 1.89 1.87 1a1pA8 ILE 1 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 1a1pA8 ILE 1 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.07 1a1pA8 ILE 1 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1a1pA8 ILE 1 HD13 -0.02 0.00 0.03 -0.04 0.88 0.85 1a1pA8 CYS 2 H -0.03 0.26 0.06 -0.55 8.50 8.24 1a1pA8 CYS 2 HA -0.04 -0.03 0.49 -0.75 4.58 4.25 1a1pA8 CYS 2 HB2 -0.04 -0.03 0.03 -0.04 2.97 2.88 1a1pA8 CYS 2 HB3 -0.03 0.02 0.11 -0.04 2.97 3.03 1a1pA8 VAL 3 H -0.06 0.14 0.25 -0.55 8.24 8.02 1a1pA8 VAL 3 HA -0.10 0.20 0.80 -0.75 4.13 4.29 1a1pA8 VAL 3 HB -0.06 -0.02 0.05 -0.04 2.12 2.06 1a1pA8 VAL 3 HG13 -0.08 -0.02 0.04 -0.04 0.97 0.87 1a1pA8 VAL 3 HG23 -0.06 0.07 -0.19 -0.04 0.95 0.72 1a1pA8 VAL 4 H -0.08 -0.06 -0.05 -0.55 8.24 7.50 1a1pA8 VAL 4 HA -0.12 0.01 0.31 -0.75 4.13 3.57 1a1pA8 VAL 4 HB -0.08 0.00 0.11 -0.04 2.12 2.11 1a1pA8 VAL 4 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.78 1a1pA8 VAL 4 HG23 -0.13 0.01 -0.02 -0.04 0.95 0.77 1a1pA8 GLN 5 H -0.28 0.05 0.11 -0.55 8.47 7.80 1a1pA8 GLN 5 HA -1.26 -0.09 0.42 -0.75 4.36 2.68 1a1pA8 GLN 5 HB2 -0.28 0.17 -0.36 -0.04 2.15 1.63 1a1pA8 GLN 5 HB3 -0.73 -0.14 0.11 -0.04 2.02 1.22 1a1pA8 GLN 5 HG2 -0.71 -0.04 0.07 -0.04 2.40 1.69 1a1pA8 GLN 5 HG3 -0.34 -0.11 0.05 -0.04 2.39 1.95 1a1pA8 GLN 5 HE21 0.09 -0.05 0.02 -0.04 6.97 6.99 1a1pA8 GLN 5 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1a1pA8 ASP 6 H -0.78 0.07 0.07 -0.55 8.40 7.22 1a1pA8 ASP 6 HA -0.11 0.23 0.42 -0.75 4.63 4.41 1a1pA8 ASP 6 HB2 -0.15 -0.08 0.12 -0.04 2.71 2.56 1a1pA8 ASP 6 HB3 0.04 0.02 -0.05 -0.04 2.70 2.67 1a1pA8 TRP 7 H -1.49 -0.09 -0.21 -0.55 7.97 5.63 1a1pA8 TRP 7 HA -0.03 0.23 0.79 -0.75 4.62 4.85 1a1pA8 TRP 7 HB2 -0.03 0.04 0.01 -0.04 3.23 3.21 1a1pA8 TRP 7 HB3 0.01 0.03 -0.00 -0.04 3.23 3.22 1a1pA8 TRP 7 HD1 0.03 0.06 -0.04 -0.04 7.22 7.22 1a1pA8 TRP 7 HE1 0.02 0.03 0.03 -0.04 10.20 10.24 1a1pA8 TRP 7 HE3 -0.02 0.09 -0.48 -0.04 7.59 7.14 1a1pA8 TRP 7 HZ2 0.01 0.01 0.04 -0.04 7.44 7.46 1a1pA8 TRP 7 HZ3 0.02 0.05 -0.01 -0.04 7.13 7.15 1a1pA8 TRP 7 HH2 0.01 0.02 0.02 -0.04 7.19 7.21 1a1pA8 GLY 8 H -0.67 -0.09 -0.36 -0.55 8.43 6.76 1a1pA8 GLY 8 HA2 0.06 0.22 0.90 -0.51 4.01 4.67 1a1pA8 GLY 8 HA3 0.16 -0.05 0.32 -0.51 4.01 3.93 1a1pA8 HIS 9 H -0.49 0.11 -0.19 -0.55 8.41 7.30 1a1pA8 HIS 9 HA -0.05 0.21 0.42 -0.75 4.63 4.45 1a1pA8 HIS 9 HB2 -0.01 0.02 -0.07 -0.04 3.26 3.16 1a1pA8 HIS 9 HB3 -0.02 -0.09 0.06 -0.04 3.20 3.12 1a1pA8 HIS 9 HD2 -0.16 0.37 -0.35 -0.04 6.97 6.79 1a1pA8 HIS 9 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1a1pA8 HIS 10 H 0.16 0.04 -0.01 -0.55 8.41 8.06 1a1pA8 HIS 10 HA 0.03 0.17 0.67 -0.75 4.63 4.75 1a1pA8 HIS 10 HB2 0.00 0.00 -0.20 -0.04 3.26 3.02 1a1pA8 HIS 10 HB3 0.00 -0.02 0.06 -0.04 3.20 3.20 1a1pA8 HIS 10 HD2 0.02 0.16 -0.13 -0.04 6.97 6.97 1a1pA8 HIS 10 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.68 1a1pA8 ARG 11 H 0.14 0.14 -0.01 -0.55 8.46 8.17 1a1pA8 ARG 11 HA 0.03 0.06 0.44 -0.75 4.34 4.12 1a1pA8 ARG 11 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 1a1pA8 ARG 11 HB3 0.04 0.23 -0.09 -0.04 1.80 1.94 1a1pA8 ARG 11 HG2 0.10 -0.03 0.08 -0.04 1.67 1.78 1a1pA8 ARG 11 HG3 0.06 0.02 0.03 -0.04 1.67 1.75 1a1pA8 ARG 11 HD2 0.26 -0.15 -0.39 -0.04 3.22 2.89 1a1pA8 ARG 11 HD3 0.27 0.01 -0.08 -0.04 3.22 3.38 1a1pA8 CYS 12 H 0.01 0.10 0.07 -0.55 8.50 8.13 1a1pA8 CYS 12 HA -0.00 0.19 0.86 -0.75 4.58 4.87 1a1pA8 CYS 12 HB2 -0.03 -0.08 0.22 -0.04 2.97 3.05 1a1pA8 CYS 12 HB3 -0.03 0.08 0.08 -0.04 2.97 3.07 1a1pA8 THR 13 H -0.02 0.11 0.07 -0.55 8.28 7.89 1a1pA8 THR 13 HA -0.01 0.26 0.62 -0.75 4.39 4.50 1a1pA8 THR 13 HB -0.02 0.01 0.08 -0.04 4.32 4.35 1a1pA8 THR 13 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20