============================================================================= 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 9.599 -2.999 0.404 -99.200 -91.000 TRP6 7 1.020 8.426 -4.141 2.153 -99.200 -91.000 HIS 9 0.900 3.176 -2.615 -3.342 -99.200 -91.000 HIS 10 0.900 -0.644 -4.921 4.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1pA13 ILE 1 HA -0.01 -0.01 0.13 -0.75 4.18 3.53 1a1pA13 ILE 1 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1a1pA13 ILE 1 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.55 1a1pA13 ILE 1 HG13 -0.01 0.01 0.03 -0.04 1.21 1.21 1a1pA13 ILE 1 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1a1pA13 ILE 1 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1a1pA13 CYS 2 H -0.01 0.27 0.09 -0.55 8.50 8.30 1a1pA13 CYS 2 HA -0.02 0.13 0.98 -0.75 4.58 4.92 1a1pA13 CYS 2 HB2 -0.01 -0.04 0.06 -0.04 2.97 2.94 1a1pA13 CYS 2 HB3 -0.01 0.05 0.04 -0.04 2.97 3.01 1a1pA13 VAL 3 H -0.03 0.18 0.10 -0.55 8.24 7.94 1a1pA13 VAL 3 HA -0.01 0.19 0.86 -0.75 4.13 4.42 1a1pA13 VAL 3 HB -0.03 -0.03 -0.02 -0.04 2.12 2.00 1a1pA13 VAL 3 HG13 -0.01 0.00 0.00 -0.04 0.97 0.92 1a1pA13 VAL 3 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 1a1pA13 VAL 4 H -0.06 -0.06 -0.03 -0.55 8.24 7.54 1a1pA13 VAL 4 HA -0.13 -0.02 0.28 -0.75 4.13 3.51 1a1pA13 VAL 4 HB -0.10 0.01 0.12 -0.04 2.12 2.11 1a1pA13 VAL 4 HG13 -0.12 0.01 -0.07 -0.04 0.97 0.74 1a1pA13 VAL 4 HG23 -0.21 -0.00 -0.07 -0.04 0.95 0.63 1a1pA13 GLN 5 H -0.30 0.02 0.10 -0.55 8.47 7.75 1a1pA13 GLN 5 HA -0.93 -0.09 0.43 -0.75 4.36 3.01 1a1pA13 GLN 5 HB2 -0.59 0.26 -0.45 -0.04 2.15 1.34 1a1pA13 GLN 5 HB3 -1.21 -0.24 -0.04 -0.04 2.02 0.48 1a1pA13 GLN 5 HG2 -1.05 -0.07 0.06 -0.04 2.40 1.29 1a1pA13 GLN 5 HG3 -0.46 -0.11 -0.05 -0.04 2.39 1.72 1a1pA13 GLN 5 HE21 -0.05 -0.08 0.01 -0.04 6.97 6.82 1a1pA13 GLN 5 HE22 -0.09 0.00 -0.01 -0.04 7.69 7.55 1a1pA13 ASP 6 H -0.68 0.07 0.12 -0.55 8.40 7.36 1a1pA13 ASP 6 HA -0.04 0.20 0.41 -0.75 4.63 4.45 1a1pA13 ASP 6 HB2 -0.17 -0.09 0.14 -0.04 2.71 2.55 1a1pA13 ASP 6 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 1a1pA13 TRP 7 H -1.50 -0.10 -0.18 -0.55 7.97 5.65 1a1pA13 TRP 7 HA -0.07 0.24 0.86 -0.75 4.62 4.90 1a1pA13 TRP 7 HB2 -0.06 0.04 0.03 -0.04 3.23 3.20 1a1pA13 TRP 7 HB3 -0.04 0.02 -0.03 -0.04 3.23 3.14 1a1pA13 TRP 7 HD1 -0.04 0.03 -0.02 -0.04 7.22 7.15 1a1pA13 TRP 7 HE1 -0.04 0.02 0.03 -0.04 10.20 10.16 1a1pA13 TRP 7 HE3 -0.11 0.09 -0.80 -0.04 7.59 6.74 1a1pA13 TRP 7 HZ2 -0.05 -0.00 0.02 -0.04 7.44 7.37 1a1pA13 TRP 7 HZ3 -0.06 0.05 -0.01 -0.04 7.13 7.06 1a1pA13 TRP 7 HH2 -0.05 0.02 0.01 -0.04 7.19 7.12 1a1pA13 GLY 8 H -1.30 -0.12 -0.26 -0.55 8.43 6.20 1a1pA13 GLY 8 HA2 0.10 0.24 0.89 -0.51 4.01 4.73 1a1pA13 GLY 8 HA3 0.07 -0.06 0.32 -0.51 4.01 3.83 1a1pA13 HIS 9 H -0.34 0.11 -0.14 -0.55 8.41 7.50 1a1pA13 HIS 9 HA -0.22 0.22 0.49 -0.75 4.63 4.36 1a1pA13 HIS 9 HB2 -0.02 0.00 -0.06 -0.04 3.26 3.14 1a1pA13 HIS 9 HB3 -0.06 -0.07 0.06 -0.04 3.20 3.08 1a1pA13 HIS 9 HD2 -0.15 0.23 0.04 -0.04 6.97 7.05 1a1pA13 HIS 9 HE1 0.00 0.03 -0.06 -0.04 7.75 7.67 1a1pA13 HIS 10 H 0.09 0.06 0.05 -0.55 8.41 8.06 1a1pA13 HIS 10 HA 0.03 0.22 0.79 -0.75 4.63 4.92 1a1pA13 HIS 10 HB2 -0.00 -0.04 0.15 -0.04 3.26 3.33 1a1pA13 HIS 10 HB3 0.01 0.02 0.09 -0.04 3.20 3.27 1a1pA13 HIS 10 HD2 0.02 0.16 -0.15 -0.04 6.97 6.95 1a1pA13 HIS 10 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 1a1pA13 ARG 11 H 0.15 0.05 0.04 -0.55 8.46 8.15 1a1pA13 ARG 11 HA 0.04 0.10 0.33 -0.75 4.34 4.06 1a1pA13 ARG 11 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1a1pA13 ARG 11 HB3 0.04 0.28 -0.20 -0.04 1.80 1.88 1a1pA13 ARG 11 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.58 1a1pA13 ARG 11 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 1a1pA13 ARG 11 HD2 -0.00 0.07 -0.44 -0.04 3.22 2.81 1a1pA13 ARG 11 HD3 -0.08 -0.04 -0.12 -0.04 3.22 2.94 1a1pA13 CYS 12 H 0.04 0.09 0.10 -0.55 8.50 8.18 1a1pA13 CYS 12 HA 0.02 0.07 0.51 -0.75 4.58 4.42 1a1pA13 CYS 12 HB2 0.01 0.06 0.31 -0.04 2.97 3.31 1a1pA13 CYS 12 HB3 0.00 0.05 0.19 -0.04 2.97 3.17 1a1pA13 THR 13 H -0.00 0.07 0.05 -0.55 8.28 7.85 1a1pA13 THR 13 HA -0.00 0.19 0.44 -0.75 4.39 4.27 1a1pA13 THR 13 HB -0.01 0.01 0.07 -0.04 4.32 4.35 1a1pA13 THR 13 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21