============================================================================= 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 9.594 -2.545 -0.094 -99.200 -91.000 TRP6 7 1.020 8.705 -3.180 2.037 -99.200 -91.000 HIS 9 0.900 1.872 -1.379 -2.714 -99.200 -91.000 HIS 10 0.900 -0.385 -4.811 3.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA20 ILE 1 HA -0.04 0.00 0.11 -0.75 4.18 3.50 1a1pA20 ILE 1 HB -0.02 0.01 0.06 -0.04 1.89 1.90 1a1pA20 ILE 1 HG12 -0.02 -0.02 0.14 -0.04 1.49 1.54 1a1pA20 ILE 1 HG13 -0.02 0.01 0.06 -0.04 1.21 1.22 1a1pA20 ILE 1 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1a1pA20 ILE 1 HD13 -0.01 0.00 0.03 -0.04 0.88 0.86 1a1pA20 CYS 2 H -0.08 0.26 0.06 -0.55 8.50 8.20 1a1pA20 CYS 2 HA -0.05 0.13 0.97 -0.75 4.58 4.87 1a1pA20 CYS 2 HB2 -0.08 -0.01 0.11 -0.04 2.97 2.96 1a1pA20 CYS 2 HB3 -0.02 0.03 0.07 -0.04 2.97 3.00 1a1pA20 VAL 3 H -0.05 0.17 0.07 -0.55 8.24 7.88 1a1pA20 VAL 3 HA -0.11 0.25 0.80 -0.75 4.13 4.32 1a1pA20 VAL 3 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 1a1pA20 VAL 3 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1a1pA20 VAL 3 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.73 1a1pA20 VAL 4 H -0.05 -0.05 -0.07 -0.55 8.24 7.52 1a1pA20 VAL 4 HA -0.08 -0.02 0.34 -0.75 4.13 3.61 1a1pA20 VAL 4 HB -0.04 -0.00 0.10 -0.04 2.12 2.13 1a1pA20 VAL 4 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 1a1pA20 VAL 4 HG23 -0.09 -0.02 -0.09 -0.04 0.95 0.71 1a1pA20 GLN 5 H -0.25 0.04 0.12 -0.55 8.47 7.84 1a1pA20 GLN 5 HA -0.96 -0.08 0.41 -0.75 4.36 2.97 1a1pA20 GLN 5 HB2 -0.47 0.13 -0.39 -0.04 2.15 1.38 1a1pA20 GLN 5 HB3 -1.42 -0.10 0.11 -0.04 2.02 0.58 1a1pA20 GLN 5 HG2 -0.31 0.06 0.01 -0.04 2.40 2.12 1a1pA20 GLN 5 HG3 -1.03 -0.04 0.07 -0.04 2.39 1.35 1a1pA20 GLN 5 HE21 -0.23 -0.01 0.14 -0.04 6.97 6.83 1a1pA20 GLN 5 HE22 -0.08 0.02 0.08 -0.04 7.69 7.67 1a1pA20 ASP 6 H -0.66 0.05 0.05 -0.55 8.40 7.29 1a1pA20 ASP 6 HA -0.72 0.18 0.30 -0.75 4.63 3.63 1a1pA20 ASP 6 HB2 -0.31 -0.10 0.16 -0.04 2.71 2.42 1a1pA20 ASP 6 HB3 -0.21 0.04 -0.03 -0.04 2.70 2.45 1a1pA20 TRP 7 H -1.20 0.00 -0.12 -0.55 7.97 6.11 1a1pA20 TRP 7 HA -0.16 0.13 0.50 -0.75 4.62 4.34 1a1pA20 TRP 7 HB2 -0.07 0.04 0.04 -0.04 3.23 3.20 1a1pA20 TRP 7 HB3 -0.08 -0.00 0.06 -0.04 3.23 3.17 1a1pA20 TRP 7 HD1 -0.06 0.03 0.03 -0.04 7.22 7.18 1a1pA20 TRP 7 HE1 -0.03 0.01 0.03 -0.04 10.20 10.17 1a1pA20 TRP 7 HE3 -0.07 0.10 -0.85 -0.04 7.59 6.73 1a1pA20 TRP 7 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.39 1a1pA20 TRP 7 HZ3 -0.03 0.04 -0.04 -0.04 7.13 7.06 1a1pA20 TRP 7 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.15 1a1pA20 GLY 8 H -1.06 -0.01 -0.72 -0.55 8.43 6.09 1a1pA20 GLY 8 HA2 0.20 0.20 0.86 -0.51 4.01 4.77 1a1pA20 GLY 8 HA3 -0.06 -0.11 0.28 -0.51 4.01 3.61 1a1pA20 HIS 9 H -0.06 0.16 -0.21 -0.55 8.41 7.75 1a1pA20 HIS 9 HA -0.34 0.17 0.67 -0.75 4.63 4.39 1a1pA20 HIS 9 HB2 -0.09 0.01 0.03 -0.04 3.26 3.18 1a1pA20 HIS 9 HB3 -0.09 -0.09 -0.06 -0.04 3.20 2.92 1a1pA20 HIS 9 HD2 -0.26 0.28 -0.15 -0.04 6.97 6.80 1a1pA20 HIS 9 HE1 -0.08 -0.10 0.02 -0.04 7.75 7.54 1a1pA20 HIS 10 H -0.08 0.05 0.07 -0.55 8.41 7.91 1a1pA20 HIS 10 HA 0.04 0.22 0.83 -0.75 4.63 4.97 1a1pA20 HIS 10 HB2 -0.02 -0.15 0.18 -0.04 3.26 3.23 1a1pA20 HIS 10 HB3 0.00 0.05 0.04 -0.04 3.20 3.26 1a1pA20 HIS 10 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1a1pA20 HIS 10 HE1 0.05 -0.02 -0.10 -0.04 7.75 7.63 1a1pA20 ARG 11 H 0.11 0.05 0.04 -0.55 8.46 8.11 1a1pA20 ARG 11 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1a1pA20 ARG 11 HB2 0.02 0.01 0.17 -0.04 1.90 2.06 1a1pA20 ARG 11 HB3 0.05 0.30 0.04 -0.04 1.80 2.15 1a1pA20 ARG 11 HG2 0.06 -0.16 -0.22 -0.04 1.67 1.31 1a1pA20 ARG 11 HG3 0.02 0.00 0.06 -0.04 1.67 1.71 1a1pA20 ARG 11 HD2 0.03 0.02 -0.04 -0.04 3.22 3.18 1a1pA20 ARG 11 HD3 0.05 0.04 -0.17 -0.04 3.22 3.11 1a1pA20 CYS 12 H -0.04 0.07 0.13 -0.55 8.50 8.10 1a1pA20 CYS 12 HA -0.01 0.10 0.46 -0.75 4.58 4.37 1a1pA20 CYS 12 HB2 -0.08 0.05 0.10 -0.04 2.97 3.00 1a1pA20 CYS 12 HB3 -0.04 0.01 0.20 -0.04 2.97 3.10 1a1pA20 THR 13 H -0.02 0.15 0.08 -0.55 8.28 7.94 1a1pA20 THR 13 HA -0.01 0.23 0.57 -0.75 4.39 4.42 1a1pA20 THR 13 HB -0.02 0.02 0.11 -0.04 4.32 4.39 1a1pA20 THR 13 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22