============================================================================= 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 9.520 -3.044 0.490 -99.200 -91.000 TRP6 7 1.020 8.510 -3.618 2.584 -99.200 -91.000 HIS 9 0.900 3.038 -2.337 -3.774 -99.200 -91.000 HIS 10 0.900 -0.236 -5.324 3.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA2 ILE 1 HA -0.02 -0.05 0.14 -0.75 4.18 3.49 1a1pA2 ILE 1 HB -0.02 -0.00 0.15 -0.04 1.89 1.97 1a1pA2 ILE 1 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.46 1a1pA2 ILE 1 HG13 -0.02 0.01 0.04 -0.04 1.21 1.21 1a1pA2 ILE 1 HG23 -0.02 -0.01 -0.00 -0.04 0.93 0.85 1a1pA2 ILE 1 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1a1pA2 CYS 2 H -0.03 0.19 0.01 -0.55 8.50 8.12 1a1pA2 CYS 2 HA -0.03 0.04 0.71 -0.75 4.58 4.54 1a1pA2 CYS 2 HB2 -0.02 -0.05 0.04 -0.04 2.97 2.90 1a1pA2 CYS 2 HB3 -0.03 0.09 0.02 -0.04 2.97 3.01 1a1pA2 VAL 3 H -0.04 0.11 0.10 -0.55 8.24 7.86 1a1pA2 VAL 3 HA -0.09 0.24 0.82 -0.75 4.13 4.34 1a1pA2 VAL 3 HB -0.04 -0.04 -0.03 -0.04 2.12 1.96 1a1pA2 VAL 3 HG13 -0.04 0.01 0.04 -0.04 0.97 0.93 1a1pA2 VAL 3 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.72 1a1pA2 VAL 4 H -0.04 -0.08 0.05 -0.55 8.24 7.62 1a1pA2 VAL 4 HA -0.08 0.01 0.31 -0.75 4.13 3.61 1a1pA2 VAL 4 HB -0.05 0.01 0.12 -0.04 2.12 2.17 1a1pA2 VAL 4 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1a1pA2 VAL 4 HG23 -0.10 0.00 -0.00 -0.04 0.95 0.81 1a1pA2 GLN 5 H -0.24 0.06 0.11 -0.55 8.47 7.85 1a1pA2 GLN 5 HA -1.00 -0.06 0.43 -0.75 4.36 2.98 1a1pA2 GLN 5 HB2 -0.26 0.23 -0.49 -0.04 2.15 1.59 1a1pA2 GLN 5 HB3 -0.83 -0.24 0.13 -0.04 2.02 1.03 1a1pA2 GLN 5 HG2 -1.13 -0.02 0.06 -0.04 2.40 1.27 1a1pA2 GLN 5 HG3 -0.40 -0.04 0.06 -0.04 2.39 1.97 1a1pA2 GLN 5 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1a1pA2 GLN 5 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 1a1pA2 ASP 6 H -0.65 0.08 0.09 -0.55 8.40 7.37 1a1pA2 ASP 6 HA -0.02 0.20 0.34 -0.75 4.63 4.40 1a1pA2 ASP 6 HB2 -0.17 -0.08 0.10 -0.04 2.71 2.52 1a1pA2 ASP 6 HB3 -0.04 0.05 0.04 -0.04 2.70 2.70 1a1pA2 TRP 7 H -1.52 -0.12 -0.31 -0.55 7.97 5.47 1a1pA2 TRP 7 HA -0.34 0.24 0.84 -0.75 4.62 4.61 1a1pA2 TRP 7 HB2 -0.11 0.04 0.01 -0.04 3.23 3.13 1a1pA2 TRP 7 HB3 -0.11 0.04 -0.02 -0.04 3.23 3.10 1a1pA2 TRP 7 HD1 -0.05 0.05 -0.04 -0.04 7.22 7.14 1a1pA2 TRP 7 HE1 -0.02 0.03 0.03 -0.04 10.20 10.19 1a1pA2 TRP 7 HE3 -0.08 0.10 -0.52 -0.04 7.59 7.05 1a1pA2 TRP 7 HZ2 -0.00 0.01 0.03 -0.04 7.44 7.44 1a1pA2 TRP 7 HZ3 -0.01 0.04 -0.02 -0.04 7.13 7.10 1a1pA2 TRP 7 HH2 0.01 0.03 0.01 -0.04 7.19 7.19 1a1pA2 GLY 8 H -0.96 -0.15 -0.26 -0.55 8.43 6.51 1a1pA2 GLY 8 HA2 0.15 0.19 0.64 -0.51 4.01 4.47 1a1pA2 GLY 8 HA3 -0.13 -0.07 0.32 -0.51 4.01 3.62 1a1pA2 HIS 9 H -0.13 0.31 -0.50 -0.55 8.41 7.55 1a1pA2 HIS 9 HA -0.07 0.07 0.45 -0.75 4.63 4.33 1a1pA2 HIS 9 HB2 -0.04 0.01 0.07 -0.04 3.26 3.26 1a1pA2 HIS 9 HB3 -0.03 -0.03 -0.07 -0.04 3.20 3.03 1a1pA2 HIS 9 HD2 -0.13 0.23 -0.24 -0.04 6.97 6.79 1a1pA2 HIS 9 HE1 -0.03 -0.08 0.05 -0.04 7.75 7.65 1a1pA2 HIS 10 H 0.17 0.09 0.07 -0.55 8.41 8.20 1a1pA2 HIS 10 HA 0.05 0.19 0.71 -0.75 4.63 4.82 1a1pA2 HIS 10 HB2 0.01 -0.11 0.17 -0.04 3.26 3.29 1a1pA2 HIS 10 HB3 0.02 0.04 0.06 -0.04 3.20 3.27 1a1pA2 HIS 10 HD2 0.01 0.07 0.02 -0.04 6.97 7.03 1a1pA2 HIS 10 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.66 1a1pA2 ARG 11 H 0.15 0.11 -0.03 -0.55 8.46 8.14 1a1pA2 ARG 11 HA 0.03 0.06 0.40 -0.75 4.34 4.08 1a1pA2 ARG 11 HB2 0.03 -0.05 0.10 -0.04 1.90 1.93 1a1pA2 ARG 11 HB3 0.05 0.35 -0.09 -0.04 1.80 2.07 1a1pA2 ARG 11 HG2 0.06 -0.05 -0.02 -0.04 1.67 1.63 1a1pA2 ARG 11 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1a1pA2 ARG 11 HD2 0.05 0.04 -0.09 -0.04 3.22 3.17 1a1pA2 ARG 11 HD3 0.10 -0.01 -0.30 -0.04 3.22 2.97 1a1pA2 CYS 12 H -0.00 0.20 0.11 -0.55 8.50 8.26 1a1pA2 CYS 12 HA -0.00 0.09 0.45 -0.75 4.58 4.36 1a1pA2 CYS 12 HB2 -0.03 -0.01 0.11 -0.04 2.97 3.01 1a1pA2 CYS 12 HB3 -0.02 0.08 0.07 -0.04 2.97 3.06 1a1pA2 THR 13 H -0.00 -0.01 -0.42 -0.55 8.28 7.30 1a1pA2 THR 13 HA -0.00 0.24 0.55 -0.75 4.39 4.42 1a1pA2 THR 13 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 1a1pA2 THR 13 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20