============================================================================= 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 9.261 -2.708 -0.528 -99.200 -91.000 TRP6 7 1.020 8.425 -3.179 1.666 -99.200 -91.000 HIS 9 0.900 1.968 -3.287 -3.958 -99.200 -91.000 HIS 10 0.900 -0.821 -4.432 4.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA12 ILE 1 HA -0.02 -0.01 0.12 -0.75 4.18 3.52 1a1pA12 ILE 1 HB -0.01 0.02 0.04 -0.04 1.89 1.89 1a1pA12 ILE 1 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1a1pA12 ILE 1 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.16 1a1pA12 ILE 1 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.73 1a1pA12 ILE 1 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1a1pA12 CYS 2 H -0.02 0.26 0.06 -0.55 8.50 8.25 1a1pA12 CYS 2 HA -0.01 -0.02 0.54 -0.75 4.58 4.34 1a1pA12 CYS 2 HB2 0.01 -0.04 0.09 -0.04 2.97 2.99 1a1pA12 CYS 2 HB3 -0.01 0.03 0.13 -0.04 2.97 3.08 1a1pA12 VAL 3 H -0.02 0.09 0.30 -0.55 8.24 8.05 1a1pA12 VAL 3 HA -0.05 0.08 0.59 -0.75 4.13 3.99 1a1pA12 VAL 3 HB -0.04 0.04 -0.16 -0.04 2.12 1.92 1a1pA12 VAL 3 HG13 -0.06 -0.01 0.03 -0.04 0.97 0.90 1a1pA12 VAL 3 HG23 -0.06 -0.03 -0.38 -0.04 0.95 0.45 1a1pA12 VAL 4 H -0.04 -0.11 0.18 -0.55 8.24 7.72 1a1pA12 VAL 4 HA -0.11 0.03 0.34 -0.75 4.13 3.64 1a1pA12 VAL 4 HB -0.05 0.02 0.16 -0.04 2.12 2.21 1a1pA12 VAL 4 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1a1pA12 VAL 4 HG23 -0.12 0.02 0.06 -0.04 0.95 0.87 1a1pA12 GLN 5 H -0.29 0.06 0.13 -0.55 8.47 7.82 1a1pA12 GLN 5 HA -1.16 -0.05 0.44 -0.75 4.36 2.84 1a1pA12 GLN 5 HB2 -0.51 0.54 0.04 -0.04 2.15 2.18 1a1pA12 GLN 5 HB3 -1.68 -0.17 0.16 -0.04 2.02 0.29 1a1pA12 GLN 5 HG2 -0.44 -0.04 0.04 -0.04 2.40 1.91 1a1pA12 GLN 5 HG3 -0.26 -0.00 -0.26 -0.04 2.39 1.83 1a1pA12 GLN 5 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 1a1pA12 GLN 5 HE22 0.20 0.02 -0.01 -0.04 7.69 7.86 1a1pA12 ASP 6 H -0.67 0.09 0.10 -0.55 8.40 7.37 1a1pA12 ASP 6 HA -0.10 0.18 0.31 -0.75 4.63 4.27 1a1pA12 ASP 6 HB2 -0.21 -0.08 0.15 -0.04 2.71 2.53 1a1pA12 ASP 6 HB3 -0.06 0.04 -0.05 -0.04 2.70 2.59 1a1pA12 TRP 7 H -1.53 -0.12 -0.44 -0.55 7.97 5.34 1a1pA12 TRP 7 HA -0.31 0.22 0.80 -0.75 4.62 4.57 1a1pA12 TRP 7 HB2 -0.11 0.03 0.02 -0.04 3.23 3.13 1a1pA12 TRP 7 HB3 -0.10 0.03 -0.03 -0.04 3.23 3.09 1a1pA12 TRP 7 HD1 -0.04 0.04 -0.04 -0.04 7.22 7.14 1a1pA12 TRP 7 HE1 -0.03 0.02 0.02 -0.04 10.20 10.18 1a1pA12 TRP 7 HE3 -0.11 0.10 -0.79 -0.04 7.59 6.75 1a1pA12 TRP 7 HZ2 -0.02 0.01 0.02 -0.04 7.44 7.41 1a1pA12 TRP 7 HZ3 -0.07 0.04 -0.03 -0.04 7.13 7.03 1a1pA12 TRP 7 HH2 -0.03 0.02 0.00 -0.04 7.19 7.15 1a1pA12 GLY 8 H -0.95 -0.08 -0.33 -0.55 8.43 6.52 1a1pA12 GLY 8 HA2 0.20 0.20 0.80 -0.51 4.01 4.70 1a1pA12 GLY 8 HA3 -0.14 -0.08 0.33 -0.51 4.01 3.61 1a1pA12 HIS 9 H -0.13 0.23 -0.26 -0.55 8.41 7.71 1a1pA12 HIS 9 HA -0.10 0.10 0.46 -0.75 4.63 4.34 1a1pA12 HIS 9 HB2 -0.01 0.02 0.04 -0.04 3.26 3.28 1a1pA12 HIS 9 HB3 -0.01 -0.08 -0.09 -0.04 3.20 2.97 1a1pA12 HIS 9 HD2 -0.13 0.23 -0.23 -0.04 6.97 6.80 1a1pA12 HIS 9 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1a1pA12 HIS 10 H 0.11 0.05 0.09 -0.55 8.41 8.12 1a1pA12 HIS 10 HA 0.05 0.20 0.69 -0.75 4.63 4.82 1a1pA12 HIS 10 HB2 0.01 -0.02 0.15 -0.04 3.26 3.36 1a1pA12 HIS 10 HB3 0.01 0.01 0.07 -0.04 3.20 3.25 1a1pA12 HIS 10 HD2 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1a1pA12 HIS 10 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 1a1pA12 ARG 11 H 0.13 0.07 0.06 -0.55 8.46 8.16 1a1pA12 ARG 11 HA 0.04 0.10 0.35 -0.75 4.34 4.07 1a1pA12 ARG 11 HB2 0.03 0.01 0.15 -0.04 1.90 2.05 1a1pA12 ARG 11 HB3 0.06 0.23 -0.14 -0.04 1.80 1.91 1a1pA12 ARG 11 HG2 0.04 -0.15 -0.19 -0.04 1.67 1.34 1a1pA12 ARG 11 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1a1pA12 ARG 11 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1a1pA12 ARG 11 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1a1pA12 CYS 12 H 0.00 0.05 0.09 -0.55 8.50 8.09 1a1pA12 CYS 12 HA -0.01 0.17 0.69 -0.75 4.58 4.68 1a1pA12 CYS 12 HB2 -0.05 -0.11 0.25 -0.04 2.97 3.02 1a1pA12 CYS 12 HB3 -0.03 0.08 0.10 -0.04 2.97 3.07 1a1pA12 THR 13 H -0.06 0.07 0.03 -0.55 8.28 7.76 1a1pA12 THR 13 HA -0.03 0.20 0.44 -0.75 4.39 4.24 1a1pA12 THR 13 HB -0.06 0.02 0.05 -0.04 4.32 4.30 1a1pA12 THR 13 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.16