============================================================================= 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 9.366 -2.695 0.879 -99.200 -91.000 TRP6 7 1.020 8.112 -3.422 2.785 -99.200 -91.000 HIS 9 0.900 3.836 -4.457 -4.020 -99.200 -91.000 HIS 10 0.900 0.016 -5.410 3.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA10 ILE 1 HA -0.02 -0.07 0.18 -0.75 4.18 3.52 1a1pA10 ILE 1 HB -0.01 0.01 0.07 -0.04 1.89 1.91 1a1pA10 ILE 1 HG12 -0.02 -0.00 -0.03 -0.04 1.49 1.39 1a1pA10 ILE 1 HG13 -0.02 -0.00 0.00 -0.04 1.21 1.15 1a1pA10 ILE 1 HG23 -0.01 -0.01 0.12 -0.04 0.93 0.99 1a1pA10 ILE 1 HD13 -0.02 -0.01 -0.22 -0.04 0.88 0.58 1a1pA10 CYS 2 H -0.03 0.20 0.07 -0.55 8.50 8.18 1a1pA10 CYS 2 HA -0.04 0.05 0.70 -0.75 4.58 4.54 1a1pA10 CYS 2 HB2 -0.06 -0.04 -0.01 -0.04 2.97 2.81 1a1pA10 CYS 2 HB3 -0.04 0.07 0.05 -0.04 2.97 3.01 1a1pA10 VAL 3 H -0.07 0.14 0.11 -0.55 8.24 7.88 1a1pA10 VAL 3 HA -0.10 0.25 0.85 -0.75 4.13 4.38 1a1pA10 VAL 3 HB -0.06 -0.03 0.03 -0.04 2.12 2.01 1a1pA10 VAL 3 HG13 -0.08 0.00 0.04 -0.04 0.97 0.89 1a1pA10 VAL 3 HG23 -0.06 0.00 -0.18 -0.04 0.95 0.68 1a1pA10 VAL 4 H -0.11 -0.04 -0.05 -0.55 8.24 7.49 1a1pA10 VAL 4 HA -0.15 0.03 0.36 -0.75 4.13 3.62 1a1pA10 VAL 4 HB -0.10 0.01 0.11 -0.04 2.12 2.09 1a1pA10 VAL 4 HG13 -0.13 0.02 -0.03 -0.04 0.97 0.78 1a1pA10 VAL 4 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.72 1a1pA10 GLN 5 H -0.34 0.06 0.11 -0.55 8.47 7.76 1a1pA10 GLN 5 HA -1.33 -0.07 0.42 -0.75 4.36 2.63 1a1pA10 GLN 5 HB2 -0.50 0.07 -0.49 -0.04 2.15 1.19 1a1pA10 GLN 5 HB3 -0.73 -0.02 0.14 -0.04 2.02 1.37 1a1pA10 GLN 5 HG2 -1.94 -0.06 0.08 -0.04 2.40 0.44 1a1pA10 GLN 5 HG3 -0.58 -0.04 0.06 -0.04 2.39 1.79 1a1pA10 GLN 5 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1a1pA10 GLN 5 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1a1pA10 ASP 6 H -0.76 0.08 0.08 -0.55 8.40 7.26 1a1pA10 ASP 6 HA -0.15 0.22 0.39 -0.75 4.63 4.33 1a1pA10 ASP 6 HB2 -0.17 -0.09 0.12 -0.04 2.71 2.53 1a1pA10 ASP 6 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1a1pA10 TRP 7 H -1.34 -0.12 -0.27 -0.55 7.97 5.69 1a1pA10 TRP 7 HA 0.00 0.24 0.81 -0.75 4.62 4.92 1a1pA10 TRP 7 HB2 -0.05 0.04 0.02 -0.04 3.23 3.20 1a1pA10 TRP 7 HB3 0.01 0.04 -0.03 -0.04 3.23 3.20 1a1pA10 TRP 7 HD1 0.01 0.05 -0.04 -0.04 7.22 7.21 1a1pA10 TRP 7 HE1 0.00 0.03 0.03 -0.04 10.20 10.22 1a1pA10 TRP 7 HE3 -0.06 0.10 -0.70 -0.04 7.59 6.89 1a1pA10 TRP 7 HZ2 -0.01 0.01 0.03 -0.04 7.44 7.44 1a1pA10 TRP 7 HZ3 -0.00 0.04 -0.02 -0.04 7.13 7.11 1a1pA10 TRP 7 HH2 -0.01 0.03 0.01 -0.04 7.19 7.18 1a1pA10 GLY 8 H -0.75 -0.13 -0.32 -0.55 8.43 6.68 1a1pA10 GLY 8 HA2 0.20 0.24 0.84 -0.51 4.01 4.77 1a1pA10 GLY 8 HA3 0.02 -0.06 0.31 -0.51 4.01 3.77 1a1pA10 HIS 9 H -0.45 0.21 -0.25 -0.55 8.41 7.37 1a1pA10 HIS 9 HA -0.10 0.10 0.46 -0.75 4.63 4.34 1a1pA10 HIS 9 HB2 0.05 0.01 0.04 -0.04 3.26 3.32 1a1pA10 HIS 9 HB3 -0.00 -0.01 -0.00 -0.04 3.20 3.14 1a1pA10 HIS 9 HD2 -0.14 0.15 -0.56 -0.04 6.97 6.38 1a1pA10 HIS 9 HE1 0.04 -0.05 0.02 -0.04 7.75 7.72 1a1pA10 HIS 10 H 0.10 0.09 0.05 -0.55 8.41 8.10 1a1pA10 HIS 10 HA 0.04 0.22 0.81 -0.75 4.63 4.94 1a1pA10 HIS 10 HB2 0.00 -0.01 0.12 -0.04 3.26 3.34 1a1pA10 HIS 10 HB3 0.01 -0.01 0.12 -0.04 3.20 3.28 1a1pA10 HIS 10 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.88 1a1pA10 HIS 10 HE1 0.08 -0.05 -0.11 -0.04 7.75 7.62 1a1pA10 ARG 11 H 0.16 0.15 -0.02 -0.55 8.46 8.20 1a1pA10 ARG 11 HA 0.05 0.15 0.66 -0.75 4.34 4.44 1a1pA10 ARG 11 HB2 0.03 -0.02 0.18 -0.04 1.90 2.05 1a1pA10 ARG 11 HB3 0.03 0.09 0.08 -0.04 1.80 1.96 1a1pA10 ARG 11 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 1a1pA10 ARG 11 HG3 0.05 0.04 -0.89 -0.04 1.67 0.83 1a1pA10 ARG 11 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 1a1pA10 ARG 11 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1a1pA10 CYS 12 H 0.02 0.19 0.03 -0.55 8.50 8.20 1a1pA10 CYS 12 HA 0.01 0.09 0.43 -0.75 4.58 4.36 1a1pA10 CYS 12 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 1a1pA10 CYS 12 HB3 -0.01 0.08 0.10 -0.04 2.97 3.09 1a1pA10 THR 13 H 0.01 0.02 -0.58 -0.55 8.28 7.18 1a1pA10 THR 13 HA 0.00 0.26 0.60 -0.75 4.39 4.49 1a1pA10 THR 13 HB 0.00 -0.00 0.00 -0.04 4.32 4.28 1a1pA10 THR 13 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19