============================================================================= 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 9.471 -2.483 0.070 -99.200 -91.000 TRP6 7 1.020 8.580 -3.168 2.188 -99.200 -91.000 HIS 9 0.900 2.026 -2.002 -2.997 -99.200 -91.000 HIS 10 0.900 -0.713 -3.675 2.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA11 ILE 1 HA -0.01 -0.02 0.17 -0.75 4.18 3.56 1a1pA11 ILE 1 HB -0.01 0.00 0.05 -0.04 1.89 1.89 1a1pA11 ILE 1 HG12 -0.01 -0.00 0.04 -0.04 1.49 1.48 1a1pA11 ILE 1 HG13 -0.01 0.01 0.00 -0.04 1.21 1.17 1a1pA11 ILE 1 HG23 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1a1pA11 ILE 1 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1a1pA11 CYS 2 H -0.02 0.26 0.05 -0.55 8.50 8.24 1a1pA11 CYS 2 HA -0.04 0.10 0.96 -0.75 4.58 4.85 1a1pA11 CYS 2 HB2 -0.03 -0.01 0.06 -0.04 2.97 2.95 1a1pA11 CYS 2 HB3 -0.01 0.03 -0.03 -0.04 2.97 2.92 1a1pA11 VAL 3 H -0.07 0.10 0.11 -0.55 8.24 7.84 1a1pA11 VAL 3 HA -0.11 0.22 0.76 -0.75 4.13 4.25 1a1pA11 VAL 3 HB -0.04 -0.02 -0.14 -0.04 2.12 1.88 1a1pA11 VAL 3 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 1a1pA11 VAL 3 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.86 1a1pA11 VAL 4 H -0.12 -0.09 0.11 -0.55 8.24 7.58 1a1pA11 VAL 4 HA -0.15 0.03 0.40 -0.75 4.13 3.66 1a1pA11 VAL 4 HB -0.08 0.02 0.12 -0.04 2.12 2.14 1a1pA11 VAL 4 HG13 -0.07 0.01 0.06 -0.04 0.97 0.93 1a1pA11 VAL 4 HG23 -0.12 -0.04 -0.03 -0.04 0.95 0.72 1a1pA11 GLN 5 H -0.30 0.06 0.12 -0.55 8.47 7.81 1a1pA11 GLN 5 HA -1.11 -0.08 0.43 -0.75 4.36 2.85 1a1pA11 GLN 5 HB2 -0.47 0.21 -0.45 -0.04 2.15 1.40 1a1pA11 GLN 5 HB3 -0.85 -0.15 0.09 -0.04 2.02 1.08 1a1pA11 GLN 5 HG2 -1.13 -0.04 0.07 -0.04 2.40 1.26 1a1pA11 GLN 5 HG3 -0.40 -0.06 0.04 -0.04 2.39 1.93 1a1pA11 GLN 5 HE21 0.11 -0.03 0.01 -0.04 6.97 7.02 1a1pA11 GLN 5 HE22 0.10 0.02 -0.01 -0.04 7.69 7.75 1a1pA11 ASP 6 H -0.70 0.08 0.10 -0.55 8.40 7.33 1a1pA11 ASP 6 HA 0.20 0.21 0.39 -0.75 4.63 4.68 1a1pA11 ASP 6 HB2 -0.15 -0.07 0.13 -0.04 2.71 2.58 1a1pA11 ASP 6 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.63 1a1pA11 TRP 7 H -1.32 -0.10 -0.17 -0.55 7.97 5.84 1a1pA11 TRP 7 HA 0.00 0.24 0.80 -0.75 4.62 4.91 1a1pA11 TRP 7 HB2 0.01 0.04 0.02 -0.04 3.23 3.27 1a1pA11 TRP 7 HB3 0.01 0.03 -0.01 -0.04 3.23 3.22 1a1pA11 TRP 7 HD1 0.02 0.05 -0.02 -0.04 7.22 7.23 1a1pA11 TRP 7 HE1 0.02 0.03 0.04 -0.04 10.20 10.24 1a1pA11 TRP 7 HE3 0.03 0.10 -0.68 -0.04 7.59 7.00 1a1pA11 TRP 7 HZ2 0.02 0.01 0.03 -0.04 7.44 7.46 1a1pA11 TRP 7 HZ3 0.03 0.04 -0.02 -0.04 7.13 7.15 1a1pA11 TRP 7 HH2 0.02 0.03 0.01 -0.04 7.19 7.21 1a1pA11 GLY 8 H -0.78 -0.14 -0.31 -0.55 8.43 6.66 1a1pA11 GLY 8 HA2 0.35 0.24 0.80 -0.51 4.01 4.89 1a1pA11 GLY 8 HA3 0.07 -0.06 0.32 -0.51 4.01 3.83 1a1pA11 HIS 9 H 0.14 0.23 -0.32 -0.55 8.41 7.92 1a1pA11 HIS 9 HA -0.61 0.14 0.60 -0.75 4.63 4.00 1a1pA11 HIS 9 HB2 -0.11 0.02 -0.02 -0.04 3.26 3.11 1a1pA11 HIS 9 HB3 -0.16 -0.05 -0.12 -0.04 3.20 2.83 1a1pA11 HIS 9 HD2 -0.25 -0.34 -0.73 -0.04 6.97 5.61 1a1pA11 HIS 9 HE1 -0.10 -0.06 -0.02 -0.04 7.75 7.53 1a1pA11 HIS 10 H -0.74 0.05 0.05 -0.55 8.41 7.23 1a1pA11 HIS 10 HA 0.04 0.23 0.85 -0.75 4.63 4.98 1a1pA11 HIS 10 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.28 1a1pA11 HIS 10 HB3 0.00 0.04 0.01 -0.04 3.20 3.22 1a1pA11 HIS 10 HD2 -0.00 0.02 -0.23 -0.04 6.97 6.72 1a1pA11 HIS 10 HE1 -0.15 -0.04 -0.02 -0.04 7.75 7.50 1a1pA11 ARG 11 H 0.20 0.08 -0.01 -0.55 8.46 8.18 1a1pA11 ARG 11 HA 0.05 0.02 0.36 -0.75 4.34 4.02 1a1pA11 ARG 11 HB2 0.04 0.01 0.05 -0.04 1.90 1.96 1a1pA11 ARG 11 HB3 0.06 0.28 -0.02 -0.04 1.80 2.08 1a1pA11 ARG 11 HG2 0.08 -0.06 0.04 -0.04 1.67 1.69 1a1pA11 ARG 11 HG3 0.04 0.04 0.03 -0.04 1.67 1.73 1a1pA11 ARG 11 HD2 0.07 0.17 -0.29 -0.04 3.22 3.13 1a1pA11 ARG 11 HD3 0.10 -0.08 -0.19 -0.04 3.22 3.02 1a1pA11 CYS 12 H 0.04 0.10 0.04 -0.55 8.50 8.14 1a1pA11 CYS 12 HA 0.03 0.11 0.49 -0.75 4.58 4.46 1a1pA11 CYS 12 HB2 0.02 -0.04 0.24 -0.04 2.97 3.15 1a1pA11 CYS 12 HB3 0.01 0.05 0.17 -0.04 2.97 3.16 1a1pA11 THR 13 H 0.02 0.08 0.04 -0.55 8.28 7.87 1a1pA11 THR 13 HA 0.01 0.29 0.70 -0.75 4.39 4.64 1a1pA11 THR 13 HB 0.01 0.03 0.05 -0.04 4.32 4.37 1a1pA11 THR 13 HG23 0.00 0.02 -0.34 -0.04 1.22 0.87