============================================================================= 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 8.952 -2.994 -0.375 -99.200 -91.000 TRP6 7 1.020 8.152 -3.623 1.795 -99.200 -91.000 HIS 9 0.900 1.448 -2.260 -3.743 -99.200 -91.000 HIS 10 0.900 0.516 -8.217 3.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA18 ILE 1 HA -0.03 -0.02 0.15 -0.75 4.18 3.53 1a1pA18 ILE 1 HB -0.02 0.01 0.03 -0.04 1.89 1.87 1a1pA18 ILE 1 HG12 -0.03 -0.03 -0.29 -0.04 1.49 1.10 1a1pA18 ILE 1 HG13 -0.02 -0.00 -0.00 -0.04 1.21 1.14 1a1pA18 ILE 1 HG23 -0.03 -0.00 0.01 -0.04 0.93 0.88 1a1pA18 ILE 1 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.79 1a1pA18 CYS 2 H -0.05 0.20 0.05 -0.55 8.50 8.16 1a1pA18 CYS 2 HA -0.05 -0.05 0.50 -0.75 4.58 4.22 1a1pA18 CYS 2 HB2 -0.07 -0.00 0.06 -0.04 2.97 2.92 1a1pA18 CYS 2 HB3 -0.05 0.01 0.14 -0.04 2.97 3.03 1a1pA18 VAL 3 H -0.05 0.10 0.27 -0.55 8.24 8.01 1a1pA18 VAL 3 HA -0.08 0.23 0.78 -0.75 4.13 4.31 1a1pA18 VAL 3 HB -0.04 -0.00 0.00 -0.04 2.12 2.04 1a1pA18 VAL 3 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1a1pA18 VAL 3 HG23 -0.04 0.07 -0.28 -0.04 0.95 0.66 1a1pA18 VAL 4 H -0.07 -0.06 0.06 -0.55 8.24 7.61 1a1pA18 VAL 4 HA -0.10 0.01 0.35 -0.75 4.13 3.63 1a1pA18 VAL 4 HB -0.07 0.01 0.12 -0.04 2.12 2.14 1a1pA18 VAL 4 HG13 -0.07 0.02 -0.00 -0.04 0.97 0.87 1a1pA18 VAL 4 HG23 -0.12 -0.03 -0.01 -0.04 0.95 0.75 1a1pA18 GLN 5 H -0.26 0.07 0.12 -0.55 8.47 7.85 1a1pA18 GLN 5 HA -0.99 -0.04 0.44 -0.75 4.36 3.02 1a1pA18 GLN 5 HB2 -0.38 0.34 -0.18 -0.04 2.15 1.89 1a1pA18 GLN 5 HB3 -1.46 -0.22 0.17 -0.04 2.02 0.47 1a1pA18 GLN 5 HG2 -0.67 0.01 0.05 -0.04 2.40 1.76 1a1pA18 GLN 5 HG3 -0.34 -0.06 0.03 -0.04 2.39 1.98 1a1pA18 GLN 5 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 1a1pA18 GLN 5 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1a1pA18 ASP 6 H -0.57 0.09 0.08 -0.55 8.40 7.45 1a1pA18 ASP 6 HA -0.14 0.19 0.28 -0.75 4.63 4.21 1a1pA18 ASP 6 HB2 -0.17 -0.07 0.15 -0.04 2.71 2.57 1a1pA18 ASP 6 HB3 -0.05 0.02 -0.05 -0.04 2.70 2.57 1a1pA18 TRP 7 H -1.39 -0.16 -0.54 -0.55 7.97 5.33 1a1pA18 TRP 7 HA -0.23 0.24 0.84 -0.75 4.62 4.72 1a1pA18 TRP 7 HB2 -0.06 0.03 0.01 -0.04 3.23 3.17 1a1pA18 TRP 7 HB3 -0.07 0.04 -0.05 -0.04 3.23 3.10 1a1pA18 TRP 7 HD1 -0.03 0.05 -0.05 -0.04 7.22 7.15 1a1pA18 TRP 7 HE1 -0.00 0.02 0.02 -0.04 10.20 10.20 1a1pA18 TRP 7 HE3 0.01 0.08 -0.75 -0.04 7.59 6.89 1a1pA18 TRP 7 HZ2 0.02 0.01 0.02 -0.04 7.44 7.45 1a1pA18 TRP 7 HZ3 0.06 0.03 -0.04 -0.04 7.13 7.15 1a1pA18 TRP 7 HH2 0.03 0.02 0.00 -0.04 7.19 7.21 1a1pA18 GLY 8 H -0.89 -0.14 -0.23 -0.55 8.43 6.62 1a1pA18 GLY 8 HA2 0.49 0.11 0.43 -0.51 4.01 4.54 1a1pA18 GLY 8 HA3 -0.13 -0.07 0.34 -0.51 4.01 3.64 1a1pA18 HIS 9 H 0.17 0.58 -0.55 -0.55 8.41 8.07 1a1pA18 HIS 9 HA -0.01 0.06 0.49 -0.75 4.63 4.42 1a1pA18 HIS 9 HB2 -0.00 0.05 0.09 -0.04 3.26 3.36 1a1pA18 HIS 9 HB3 -0.02 -0.04 -0.03 -0.04 3.20 3.07 1a1pA18 HIS 9 HD2 -0.10 0.12 -0.51 -0.04 6.97 6.44 1a1pA18 HIS 9 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.61 1a1pA18 HIS 10 H 0.13 0.15 0.11 -0.55 8.41 8.26 1a1pA18 HIS 10 HA 0.06 0.20 0.83 -0.75 4.63 4.97 1a1pA18 HIS 10 HB2 0.03 0.02 0.08 -0.04 3.26 3.35 1a1pA18 HIS 10 HB3 0.03 0.01 -0.05 -0.04 3.20 3.14 1a1pA18 HIS 10 HD2 0.11 0.03 -0.20 -0.04 6.97 6.86 1a1pA18 HIS 10 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 1a1pA18 ARG 11 H 0.07 0.07 0.01 -0.55 8.46 8.06 1a1pA18 ARG 11 HA 0.02 0.08 0.48 -0.75 4.34 4.17 1a1pA18 ARG 11 HB2 0.05 0.12 0.05 -0.04 1.90 2.07 1a1pA18 ARG 11 HB3 0.06 -0.10 -0.26 -0.04 1.80 1.47 1a1pA18 ARG 11 HG2 0.01 -0.03 0.11 -0.04 1.67 1.72 1a1pA18 ARG 11 HG3 0.01 0.05 -0.12 -0.04 1.67 1.57 1a1pA18 ARG 11 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1a1pA18 ARG 11 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1a1pA18 CYS 12 H -0.04 0.14 -0.06 -0.55 8.50 8.00 1a1pA18 CYS 12 HA -0.04 0.20 0.93 -0.75 4.58 4.91 1a1pA18 CYS 12 HB2 -0.15 -0.01 0.10 -0.04 2.97 2.87 1a1pA18 CYS 12 HB3 -0.10 0.02 0.17 -0.04 2.97 3.02 1a1pA18 THR 13 H -0.06 0.20 0.06 -0.55 8.28 7.93 1a1pA18 THR 13 HA -0.02 0.26 0.69 -0.75 4.39 4.57 1a1pA18 THR 13 HB -0.03 0.08 -0.13 -0.04 4.32 4.20 1a1pA18 THR 13 HG23 -0.04 0.00 0.03 -0.04 1.22 1.17