============================================================================= 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 9.462 -2.150 0.279 -99.200 -91.000 TRP6 7 1.020 8.494 -2.955 2.313 -99.200 -91.000 HIS 9 0.900 2.312 -2.069 -3.531 -99.200 -91.000 HIS 10 0.900 -1.126 -5.566 4.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA21 ILE 1 HA -0.02 -0.02 0.12 -0.75 4.18 3.50 1a1pA21 ILE 1 HB -0.02 0.00 0.04 -0.04 1.89 1.88 1a1pA21 ILE 1 HG12 -0.01 0.00 0.04 -0.04 1.49 1.48 1a1pA21 ILE 1 HG13 -0.01 0.01 0.03 -0.04 1.21 1.19 1a1pA21 ILE 1 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1a1pA21 ILE 1 HD13 -0.02 -0.01 0.11 -0.04 0.88 0.92 1a1pA21 CYS 2 H -0.03 0.34 0.06 -0.55 8.50 8.32 1a1pA21 CYS 2 HA -0.03 0.09 0.90 -0.75 4.58 4.78 1a1pA21 CYS 2 HB2 -0.03 -0.06 0.04 -0.04 2.97 2.88 1a1pA21 CYS 2 HB3 -0.03 0.07 -0.10 -0.04 2.97 2.87 1a1pA21 VAL 3 H -0.04 0.09 0.12 -0.55 8.24 7.86 1a1pA21 VAL 3 HA -0.05 0.15 0.72 -0.75 4.13 4.20 1a1pA21 VAL 3 HB -0.03 -0.03 -0.10 -0.04 2.12 1.92 1a1pA21 VAL 3 HG13 -0.04 0.01 0.06 -0.04 0.97 0.95 1a1pA21 VAL 3 HG23 -0.07 0.03 -0.26 -0.04 0.95 0.61 1a1pA21 VAL 4 H -0.05 -0.08 0.11 -0.55 8.24 7.68 1a1pA21 VAL 4 HA -0.10 0.00 0.30 -0.75 4.13 3.58 1a1pA21 VAL 4 HB -0.07 0.02 0.15 -0.04 2.12 2.18 1a1pA21 VAL 4 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.83 1a1pA21 VAL 4 HG23 -0.14 0.02 -0.01 -0.04 0.95 0.77 1a1pA21 GLN 5 H -0.30 0.04 0.12 -0.55 8.47 7.79 1a1pA21 GLN 5 HA -1.38 -0.09 0.43 -0.75 4.36 2.56 1a1pA21 GLN 5 HB2 -0.37 0.21 -0.25 -0.04 2.15 1.70 1a1pA21 GLN 5 HB3 -0.98 -0.07 0.10 -0.04 2.02 1.03 1a1pA21 GLN 5 HG2 -0.64 -0.00 0.04 -0.04 2.40 1.76 1a1pA21 GLN 5 HG3 -0.40 -0.10 0.05 -0.04 2.39 1.89 1a1pA21 GLN 5 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1a1pA21 GLN 5 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.54 1a1pA21 ASP 6 H -0.92 0.07 0.10 -0.55 8.40 7.10 1a1pA21 ASP 6 HA -0.30 0.24 0.46 -0.75 4.63 4.28 1a1pA21 ASP 6 HB2 -0.19 -0.07 0.10 -0.04 2.71 2.50 1a1pA21 ASP 6 HB3 -0.06 0.04 0.04 -0.04 2.70 2.68 1a1pA21 TRP 7 H -1.68 -0.06 -0.13 -0.55 7.97 5.56 1a1pA21 TRP 7 HA -0.11 0.21 0.72 -0.75 4.62 4.68 1a1pA21 TRP 7 HB2 -0.05 0.04 0.01 -0.04 3.23 3.19 1a1pA21 TRP 7 HB3 -0.05 0.03 0.03 -0.04 3.23 3.20 1a1pA21 TRP 7 HD1 -0.03 0.05 -0.01 -0.04 7.22 7.19 1a1pA21 TRP 7 HE1 -0.02 0.03 0.04 -0.04 10.20 10.21 1a1pA21 TRP 7 HE3 -0.04 0.09 -0.38 -0.04 7.59 7.22 1a1pA21 TRP 7 HZ2 -0.01 0.01 0.04 -0.04 7.44 7.43 1a1pA21 TRP 7 HZ3 -0.00 0.05 -0.02 -0.04 7.13 7.11 1a1pA21 TRP 7 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 1a1pA21 GLY 8 H -0.82 -0.05 -0.48 -0.55 8.43 6.53 1a1pA21 GLY 8 HA2 0.05 0.21 0.77 -0.51 4.01 4.54 1a1pA21 GLY 8 HA3 0.17 -0.05 0.26 -0.51 4.01 3.88 1a1pA21 HIS 9 H -0.13 0.13 -0.10 -0.55 8.41 7.77 1a1pA21 HIS 9 HA -0.07 0.20 0.55 -0.75 4.63 4.55 1a1pA21 HIS 9 HB2 -0.02 -0.02 0.07 -0.04 3.26 3.25 1a1pA21 HIS 9 HB3 -0.02 -0.08 -0.07 -0.04 3.20 2.99 1a1pA21 HIS 9 HD2 -0.13 0.18 0.03 -0.04 6.97 7.01 1a1pA21 HIS 9 HE1 -0.05 -0.04 0.05 -0.04 7.75 7.67 1a1pA21 HIS 10 H 0.20 0.09 0.08 -0.55 8.41 8.24 1a1pA21 HIS 10 HA 0.02 0.14 0.52 -0.75 4.63 4.56 1a1pA21 HIS 10 HB2 -0.00 -0.01 0.14 -0.04 3.26 3.35 1a1pA21 HIS 10 HB3 0.00 -0.04 0.09 -0.04 3.20 3.21 1a1pA21 HIS 10 HD2 0.00 0.07 -0.13 -0.04 6.97 6.87 1a1pA21 HIS 10 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1a1pA21 ARG 11 H 0.13 0.04 -0.03 -0.55 8.46 8.06 1a1pA21 ARG 11 HA 0.02 0.07 0.27 -0.75 4.34 3.95 1a1pA21 ARG 11 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1a1pA21 ARG 11 HB3 -0.00 0.30 0.09 -0.04 1.80 2.15 1a1pA21 ARG 11 HG2 0.12 -0.20 -0.34 -0.04 1.67 1.21 1a1pA21 ARG 11 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 1a1pA21 ARG 11 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 1a1pA21 ARG 11 HD3 -0.05 0.11 -0.17 -0.04 3.22 3.06 1a1pA21 CYS 12 H -0.01 0.11 0.06 -0.55 8.50 8.11 1a1pA21 CYS 12 HA -0.00 0.09 0.55 -0.75 4.58 4.47 1a1pA21 CYS 12 HB2 -0.05 -0.02 0.27 -0.04 2.97 3.13 1a1pA21 CYS 12 HB3 -0.03 0.04 0.15 -0.04 2.97 3.09 1a1pA21 THR 13 H -0.04 0.13 0.04 -0.55 8.28 7.86 1a1pA21 THR 13 HA -0.02 0.28 0.68 -0.75 4.39 4.58 1a1pA21 THR 13 HB -0.03 0.01 0.08 -0.04 4.32 4.33 1a1pA21 THR 13 HG23 -0.02 0.01 0.02 -0.04 1.22 1.20