============================================================================= 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 9.650 -3.304 -0.407 -99.200 -91.000 TRP6 7 1.020 8.820 -4.239 1.633 -99.200 -91.000 HIS 9 0.900 1.826 -1.886 -3.609 -99.200 -91.000 HIS 10 0.900 -0.740 -6.414 3.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA14 ILE 1 HA -0.03 -0.02 0.13 -0.75 4.18 3.51 1a1pA14 ILE 1 HB -0.02 0.01 0.05 -0.04 1.89 1.88 1a1pA14 ILE 1 HG12 -0.02 0.01 0.05 -0.04 1.49 1.49 1a1pA14 ILE 1 HG13 -0.02 -0.00 0.02 -0.04 1.21 1.17 1a1pA14 ILE 1 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1a1pA14 ILE 1 HD13 -0.02 -0.01 0.07 -0.04 0.88 0.88 1a1pA14 CYS 2 H -0.06 0.27 0.13 -0.55 8.50 8.30 1a1pA14 CYS 2 HA -0.05 0.05 0.73 -0.75 4.58 4.56 1a1pA14 CYS 2 HB2 -0.07 -0.06 0.10 -0.04 2.97 2.90 1a1pA14 CYS 2 HB3 -0.05 0.04 0.12 -0.04 2.97 3.03 1a1pA14 VAL 3 H -0.06 0.10 0.17 -0.55 8.24 7.90 1a1pA14 VAL 3 HA -0.06 0.25 0.79 -0.75 4.13 4.36 1a1pA14 VAL 3 HB -0.04 -0.03 0.00 -0.04 2.12 2.01 1a1pA14 VAL 3 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1a1pA14 VAL 3 HG23 -0.03 0.07 -0.32 -0.04 0.95 0.63 1a1pA14 VAL 4 H -0.08 -0.06 -0.00 -0.55 8.24 7.55 1a1pA14 VAL 4 HA -0.11 0.02 0.34 -0.75 4.13 3.62 1a1pA14 VAL 4 HB -0.09 0.00 0.11 -0.04 2.12 2.10 1a1pA14 VAL 4 HG13 -0.10 0.01 -0.04 -0.04 0.97 0.80 1a1pA14 VAL 4 HG23 -0.15 0.02 -0.03 -0.04 0.95 0.74 1a1pA14 GLN 5 H -0.24 0.06 0.11 -0.55 8.47 7.85 1a1pA14 GLN 5 HA -0.80 -0.05 0.41 -0.75 4.36 3.17 1a1pA14 GLN 5 HB2 -0.24 0.21 -0.39 -0.04 2.15 1.69 1a1pA14 GLN 5 HB3 -0.60 -0.29 0.17 -0.04 2.02 1.25 1a1pA14 GLN 5 HG2 -0.62 -0.02 0.08 -0.04 2.40 1.80 1a1pA14 GLN 5 HG3 -0.41 -0.05 0.11 -0.04 2.39 2.00 1a1pA14 GLN 5 HE21 -0.28 -0.07 -0.03 -0.04 6.97 6.55 1a1pA14 GLN 5 HE22 -0.14 0.45 0.12 -0.04 7.69 8.08 1a1pA14 ASP 6 H -0.56 0.07 0.04 -0.55 8.40 7.40 1a1pA14 ASP 6 HA -0.16 0.17 0.28 -0.75 4.63 4.16 1a1pA14 ASP 6 HB2 -0.08 0.04 -0.07 -0.04 2.71 2.55 1a1pA14 ASP 6 HB3 -0.11 0.05 0.09 -0.04 2.70 2.69 1a1pA14 TRP 7 H -1.44 -0.10 -0.36 -0.55 7.97 5.53 1a1pA14 TRP 7 HA -0.21 0.22 0.83 -0.75 4.62 4.72 1a1pA14 TRP 7 HB2 -0.05 0.02 0.03 -0.04 3.23 3.20 1a1pA14 TRP 7 HB3 -0.06 0.03 -0.03 -0.04 3.23 3.12 1a1pA14 TRP 7 HD1 -0.03 0.04 -0.04 -0.04 7.22 7.15 1a1pA14 TRP 7 HE1 -0.01 0.02 0.00 -0.04 10.20 10.17 1a1pA14 TRP 7 HE3 -0.00 0.10 -0.79 -0.04 7.59 6.85 1a1pA14 TRP 7 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.42 1a1pA14 TRP 7 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1a1pA14 TRP 7 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1a1pA14 GLY 8 H -0.78 -0.13 -0.30 -0.55 8.43 6.67 1a1pA14 GLY 8 HA2 0.46 0.18 0.71 -0.51 4.01 4.85 1a1pA14 GLY 8 HA3 -0.02 -0.10 0.35 -0.51 4.01 3.74 1a1pA14 HIS 9 H 0.19 0.30 -0.36 -0.55 8.41 7.99 1a1pA14 HIS 9 HA 0.01 0.10 0.40 -0.75 4.63 4.38 1a1pA14 HIS 9 HB2 0.08 0.03 0.01 -0.04 3.26 3.35 1a1pA14 HIS 9 HB3 0.06 -0.07 -0.06 -0.04 3.20 3.09 1a1pA14 HIS 9 HD2 -0.08 0.23 -0.29 -0.04 6.97 6.78 1a1pA14 HIS 9 HE1 -0.00 -0.05 -0.00 -0.04 7.75 7.65 1a1pA14 HIS 10 H 0.12 0.02 0.04 -0.55 8.41 8.04 1a1pA14 HIS 10 HA 0.05 0.25 0.86 -0.75 4.63 5.04 1a1pA14 HIS 10 HB2 -0.00 -0.01 0.03 -0.04 3.26 3.25 1a1pA14 HIS 10 HB3 0.00 -0.06 0.09 -0.04 3.20 3.19 1a1pA14 HIS 10 HD2 0.01 -0.03 -0.04 -0.04 6.97 6.87 1a1pA14 HIS 10 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 1a1pA14 ARG 11 H 0.11 0.08 0.11 -0.55 8.46 8.21 1a1pA14 ARG 11 HA 0.01 0.13 0.39 -0.75 4.34 4.12 1a1pA14 ARG 11 HB2 -0.00 -0.00 0.18 -0.04 1.90 2.03 1a1pA14 ARG 11 HB3 -0.01 0.20 -0.49 -0.04 1.80 1.46 1a1pA14 ARG 11 HG2 0.01 -0.04 0.12 -0.04 1.67 1.72 1a1pA14 ARG 11 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.66 1a1pA14 ARG 11 HD2 0.02 0.05 -0.13 -0.04 3.22 3.12 1a1pA14 ARG 11 HD3 0.11 -0.16 -0.08 -0.04 3.22 3.05 1a1pA14 CYS 12 H -0.03 0.10 0.08 -0.55 8.50 8.11 1a1pA14 CYS 12 HA -0.01 0.08 0.40 -0.75 4.58 4.29 1a1pA14 CYS 12 HB2 -0.08 0.05 0.22 -0.04 2.97 3.12 1a1pA14 CYS 12 HB3 -0.05 0.08 0.26 -0.04 2.97 3.22 1a1pA14 THR 13 H -0.01 0.91 0.00 -0.55 8.28 8.64 1a1pA14 THR 13 HA -0.01 0.12 0.33 -0.75 4.39 4.07 1a1pA14 THR 13 HB -0.01 -0.05 -0.26 -0.04 4.32 3.96 1a1pA14 THR 13 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.18