============================================================================= 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 9.415 -3.027 0.780 -99.200 -91.000 TRP6 7 1.020 7.974 -4.297 2.210 -99.200 -91.000 HIS 9 0.900 2.485 -2.296 -3.650 -99.200 -91.000 HIS 10 0.900 -0.191 -5.360 4.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA15 ILE 1 HA -0.03 -0.02 0.17 -0.75 4.18 3.54 1a1pA15 ILE 1 HB -0.02 0.00 0.04 -0.04 1.89 1.87 1a1pA15 ILE 1 HG12 -0.02 -0.00 0.04 -0.04 1.49 1.47 1a1pA15 ILE 1 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 1a1pA15 ILE 1 HG23 -0.02 -0.04 -0.10 -0.04 0.93 0.72 1a1pA15 ILE 1 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1a1pA15 CYS 2 H -0.05 0.28 0.06 -0.55 8.50 8.24 1a1pA15 CYS 2 HA -0.07 0.10 0.96 -0.75 4.58 4.82 1a1pA15 CYS 2 HB2 -0.07 -0.05 0.03 -0.04 2.97 2.83 1a1pA15 CYS 2 HB3 -0.04 0.05 -0.05 -0.04 2.97 2.89 1a1pA15 VAL 3 H -0.11 0.09 0.12 -0.55 8.24 7.80 1a1pA15 VAL 3 HA -0.22 0.22 0.75 -0.75 4.13 4.12 1a1pA15 VAL 3 HB -0.09 -0.03 -0.08 -0.04 2.12 1.87 1a1pA15 VAL 3 HG13 -0.11 -0.01 0.03 -0.04 0.97 0.84 1a1pA15 VAL 3 HG23 -0.09 0.09 -0.31 -0.04 0.95 0.59 1a1pA15 VAL 4 H -0.15 -0.09 0.09 -0.55 8.24 7.54 1a1pA15 VAL 4 HA -0.17 0.03 0.35 -0.75 4.13 3.59 1a1pA15 VAL 4 HB -0.12 0.02 0.13 -0.04 2.12 2.11 1a1pA15 VAL 4 HG13 -0.16 0.01 -0.00 -0.04 0.97 0.78 1a1pA15 VAL 4 HG23 -0.20 0.02 -0.01 -0.04 0.95 0.72 1a1pA15 GLN 5 H -0.31 0.06 0.11 -0.55 8.47 7.78 1a1pA15 GLN 5 HA -1.03 -0.08 0.42 -0.75 4.36 2.92 1a1pA15 GLN 5 HB2 -0.50 0.13 -0.29 -0.04 2.15 1.46 1a1pA15 GLN 5 HB3 -1.13 -0.00 0.12 -0.04 2.02 0.96 1a1pA15 GLN 5 HG2 -0.67 0.00 0.05 -0.04 2.40 1.73 1a1pA15 GLN 5 HG3 -0.42 -0.11 0.06 -0.04 2.39 1.88 1a1pA15 GLN 5 HE21 -1.54 -0.11 -0.10 -0.04 6.97 5.18 1a1pA15 GLN 5 HE22 -0.60 0.66 0.05 -0.04 7.69 7.76 1a1pA15 ASP 6 H -0.62 0.07 0.07 -0.55 8.40 7.36 1a1pA15 ASP 6 HA -0.09 0.22 0.39 -0.75 4.63 4.39 1a1pA15 ASP 6 HB2 -0.12 0.02 0.07 -0.04 2.71 2.64 1a1pA15 ASP 6 HB3 -0.10 -0.06 0.06 -0.04 2.70 2.56 1a1pA15 TRP 7 H -1.25 -0.04 -0.18 -0.55 7.97 5.95 1a1pA15 TRP 7 HA -0.03 0.22 0.77 -0.75 4.62 4.82 1a1pA15 TRP 7 HB2 -0.02 0.03 0.06 -0.04 3.23 3.26 1a1pA15 TRP 7 HB3 -0.00 0.01 0.00 -0.04 3.23 3.20 1a1pA15 TRP 7 HD1 0.00 0.03 -0.01 -0.04 7.22 7.21 1a1pA15 TRP 7 HE1 -0.00 0.01 0.03 -0.04 10.20 10.20 1a1pA15 TRP 7 HE3 -0.01 0.09 -0.95 -0.04 7.59 6.67 1a1pA15 TRP 7 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.41 1a1pA15 TRP 7 HZ3 -0.00 0.04 -0.03 -0.04 7.13 7.10 1a1pA15 TRP 7 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1a1pA15 GLY 8 H -0.59 0.02 -0.46 -0.55 8.43 6.87 1a1pA15 GLY 8 HA2 0.15 0.15 0.71 -0.51 4.01 4.52 1a1pA15 GLY 8 HA3 0.46 -0.04 0.28 -0.51 4.01 4.20 1a1pA15 HIS 9 H -0.15 0.09 -0.03 -0.55 8.41 7.79 1a1pA15 HIS 9 HA -0.19 0.18 0.45 -0.75 4.63 4.31 1a1pA15 HIS 9 HB2 -0.00 0.00 -0.01 -0.04 3.26 3.21 1a1pA15 HIS 9 HB3 -0.04 -0.10 0.01 -0.04 3.20 3.04 1a1pA15 HIS 9 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.84 1a1pA15 HIS 9 HE1 -0.09 0.13 -0.00 -0.04 7.75 7.74 1a1pA15 HIS 10 H 0.09 0.05 0.00 -0.55 8.41 8.00 1a1pA15 HIS 10 HA 0.04 0.24 0.80 -0.75 4.63 4.96 1a1pA15 HIS 10 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.30 1a1pA15 HIS 10 HB3 0.01 -0.00 0.13 -0.04 3.20 3.29 1a1pA15 HIS 10 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1a1pA15 HIS 10 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.71 1a1pA15 ARG 11 H 0.14 0.14 -0.02 -0.55 8.46 8.17 1a1pA15 ARG 11 HA 0.05 0.07 0.54 -0.75 4.34 4.26 1a1pA15 ARG 11 HB2 0.02 0.00 0.02 -0.04 1.90 1.90 1a1pA15 ARG 11 HB3 0.03 0.11 -0.38 -0.04 1.80 1.52 1a1pA15 ARG 11 HG2 0.01 0.06 0.14 -0.04 1.67 1.83 1a1pA15 ARG 11 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1a1pA15 ARG 11 HD2 0.02 -0.13 -0.08 -0.04 3.22 2.99 1a1pA15 ARG 11 HD3 0.05 0.01 0.10 -0.04 3.22 3.34 1a1pA15 CYS 12 H 0.03 0.12 0.02 -0.55 8.50 8.12 1a1pA15 CYS 12 HA 0.01 0.14 0.64 -0.75 4.58 4.61 1a1pA15 CYS 12 HB2 -0.00 -0.08 0.21 -0.04 2.97 3.05 1a1pA15 CYS 12 HB3 -0.01 0.08 0.06 -0.04 2.97 3.06 1a1pA15 THR 13 H 0.01 0.10 0.03 -0.55 8.28 7.86 1a1pA15 THR 13 HA 0.00 0.21 0.41 -0.75 4.39 4.26 1a1pA15 THR 13 HB 0.00 0.01 0.03 -0.04 4.32 4.32 1a1pA15 THR 13 HG23 -0.00 0.05 0.04 -0.04 1.22 1.27