============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 -7.122 11.976 0.129 -99.200 -91.000 HIS 7 0.900 -0.932 11.089 -1.519 -99.200 -91.000 TRP 11 1.040 1.863 5.134 0.757 -99.200 -91.000 TRP6 11 1.020 3.653 5.157 2.304 -99.200 -91.000 HIS 13 0.900 -8.414 -0.202 1.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA11 THR 1 HA -0.02 -0.02 0.19 -0.75 4.39 3.79 1cfgA11 THR 1 HB 0.05 -0.02 -0.02 -0.04 4.32 4.29 1cfgA11 THR 1 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1cfgA11 ARG 2 H -0.09 0.11 0.10 -0.55 8.46 8.02 1cfgA11 ARG 2 HA -0.50 0.12 0.61 -0.75 4.34 3.82 1cfgA11 ARG 2 HB2 -0.10 -0.00 0.06 -0.04 1.90 1.82 1cfgA11 ARG 2 HB3 -0.14 0.01 -0.06 -0.04 1.80 1.57 1cfgA11 ARG 2 HG2 -0.22 0.04 0.03 -0.04 1.67 1.48 1cfgA11 ARG 2 HG3 -0.11 0.00 0.00 -0.04 1.67 1.52 1cfgA11 ARG 2 HD2 -0.22 -0.04 0.04 -0.04 3.22 2.97 1cfgA11 ARG 2 HD3 -0.15 0.01 0.02 -0.04 3.22 3.06 1cfgA11 TYR 3 H -0.37 0.18 0.04 -0.55 8.29 7.59 1cfgA11 TYR 3 HA -0.16 0.03 0.43 -0.75 4.56 4.10 1cfgA11 TYR 3 HB2 -0.19 0.03 0.22 -0.04 3.06 3.08 1cfgA11 TYR 3 HB3 -0.54 0.03 0.05 -0.04 2.98 2.48 1cfgA11 TYR 3 HD2 -0.10 0.01 -0.16 -0.04 7.15 6.87 1cfgA11 TYR 3 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.76 1cfgA11 LEU 4 H 0.17 0.18 0.04 -0.55 8.37 8.21 1cfgA11 LEU 4 HA 0.08 0.08 0.32 -0.75 4.35 4.08 1cfgA11 LEU 4 HB2 0.15 -0.10 0.21 -0.04 1.64 1.86 1cfgA11 LEU 4 HB3 0.08 0.01 0.15 -0.04 1.64 1.84 1cfgA11 LEU 4 HG 0.08 0.03 0.11 -0.04 1.64 1.82 1cfgA11 LEU 4 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1cfgA11 LEU 4 HD23 0.09 -0.03 0.04 -0.04 0.89 0.95 1cfgA11 ARG 5 H 0.14 0.08 0.11 -0.55 8.46 8.23 1cfgA11 ARG 5 HA 0.17 0.15 0.56 -0.75 4.34 4.47 1cfgA11 ARG 5 HB2 0.07 0.04 0.08 -0.04 1.90 2.05 1cfgA11 ARG 5 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 1cfgA11 ARG 5 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 1cfgA11 ARG 5 HG3 0.04 0.03 -0.18 -0.04 1.67 1.52 1cfgA11 ARG 5 HD2 0.03 0.00 -0.07 -0.04 3.22 3.14 1cfgA11 ARG 5 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 1cfgA11 ILE 6 H 0.07 0.15 0.06 -0.55 8.25 7.98 1cfgA11 ILE 6 HA -0.26 0.21 0.65 -0.75 4.18 4.03 1cfgA11 ILE 6 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 1cfgA11 ILE 6 HG12 0.04 -0.05 0.11 -0.04 1.49 1.54 1cfgA11 ILE 6 HG13 0.01 0.01 -0.12 -0.04 1.21 1.07 1cfgA11 ILE 6 HG23 0.06 0.02 -0.05 -0.04 0.93 0.92 1cfgA11 ILE 6 HD13 0.07 0.01 0.00 -0.04 0.88 0.93 1cfgA11 HIS 7 H -0.64 0.18 -0.01 -0.55 8.41 7.39 1cfgA11 HIS 7 HA -0.14 0.16 0.54 -0.75 4.63 4.43 1cfgA11 HIS 7 HB2 -0.14 -0.12 0.17 -0.04 3.26 3.14 1cfgA11 HIS 7 HB3 -0.00 0.10 0.05 -0.04 3.20 3.30 1cfgA11 HIS 7 HD2 0.05 -0.03 -0.05 -0.04 6.97 6.89 1cfgA11 HIS 7 HE1 0.09 0.04 -1.50 -0.04 7.75 6.33 1cfgA11 PRO 8 HA -3.37 0.08 0.52 -0.51 4.44 1.16 1cfgA11 PRO 8 HB2 -0.57 0.08 -0.00 -0.04 2.28 1.75 1cfgA11 PRO 8 HB3 -1.23 0.07 0.11 -0.04 2.02 0.92 1cfgA11 PRO 8 HG2 -0.21 0.09 0.01 -0.04 2.03 1.88 1cfgA11 PRO 8 HG3 -0.17 0.05 0.01 -0.04 2.03 1.88 1cfgA11 PRO 8 HD2 -0.21 0.18 0.02 -0.04 3.68 3.63 1cfgA11 PRO 8 HD3 -0.19 0.02 -0.31 -0.04 3.65 3.14 1cfgA11 GLN 9 H -0.40 0.08 -0.39 -0.55 8.47 7.21 1cfgA11 GLN 9 HA -0.19 0.13 0.52 -0.75 4.36 4.07 1cfgA11 GLN 9 HB2 -0.13 0.02 0.01 -0.04 2.15 2.01 1cfgA11 GLN 9 HB3 -0.11 -0.00 -0.06 -0.04 2.02 1.80 1cfgA11 GLN 9 HG2 -0.04 0.05 -0.04 -0.04 2.40 2.33 1cfgA11 GLN 9 HG3 -0.06 0.02 -0.19 -0.04 2.39 2.11 1cfgA11 GLN 9 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 1cfgA11 GLN 9 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 1cfgA11 SER 10 H -0.20 0.36 0.05 -0.55 8.46 8.13 1cfgA11 SER 10 HA -0.03 0.13 0.53 -0.75 4.49 4.36 1cfgA11 SER 10 HB2 -0.14 0.01 0.10 -0.04 3.95 3.88 1cfgA11 SER 10 HB3 0.08 0.05 0.10 -0.04 3.93 4.12 1cfgA11 TRP 11 H 0.16 0.25 -0.01 -0.55 7.97 7.82 1cfgA11 TRP 11 HA 0.01 0.08 0.34 -0.75 4.62 4.30 1cfgA11 TRP 11 HB2 0.00 0.12 -0.20 -0.04 3.23 3.11 1cfgA11 TRP 11 HB3 -0.00 0.04 -0.04 -0.04 3.23 3.18 1cfgA11 TRP 11 HD1 -0.02 -0.02 -0.03 -0.04 7.22 7.11 1cfgA11 TRP 11 HE1 -0.14 -0.07 -0.12 -0.04 10.20 9.82 1cfgA11 TRP 11 HE3 -0.01 0.03 -0.02 -0.04 7.59 7.55 1cfgA11 TRP 11 HZ2 -0.06 -0.03 -0.04 -0.04 7.44 7.27 1cfgA11 TRP 11 HZ3 -0.01 0.02 0.01 -0.04 7.13 7.11 1cfgA11 TRP 11 HH2 -0.02 0.01 0.01 -0.04 7.19 7.15 1cfgA11 VAL 12 H 0.12 0.11 -0.57 -0.55 8.24 7.35 1cfgA11 VAL 12 HA 0.16 0.08 0.15 -0.75 4.13 3.77 1cfgA11 VAL 12 HB 0.01 0.13 0.02 -0.04 2.12 2.25 1cfgA11 VAL 12 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.72 1cfgA11 VAL 12 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 1cfgA11 HIS 13 H 0.17 0.18 -0.28 -0.55 8.41 7.94 1cfgA11 HIS 13 HA 0.02 0.07 0.55 -0.75 4.63 4.53 1cfgA11 HIS 13 HB2 0.01 0.05 0.13 -0.04 3.26 3.41 1cfgA11 HIS 13 HB3 0.02 0.22 0.17 -0.04 3.20 3.57 1cfgA11 HIS 13 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 1cfgA11 HIS 13 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 1cfgA11 GLN 14 H 0.08 0.30 -0.01 -0.55 8.47 8.29 1cfgA11 GLN 14 HA -0.10 -0.01 0.36 -0.75 4.36 3.85 1cfgA11 GLN 14 HB2 0.09 0.02 0.16 -0.04 2.15 2.37 1cfgA11 GLN 14 HB3 0.04 0.07 -0.13 -0.04 2.02 1.96 1cfgA11 GLN 14 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.39 1cfgA11 GLN 14 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 1cfgA11 GLN 14 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 1cfgA11 GLN 14 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 1cfgA11 ILE 15 H 0.05 0.18 -0.78 -0.55 8.25 7.15 1cfgA11 ILE 15 HA 0.03 0.08 0.45 -0.75 4.18 3.98 1cfgA11 ILE 15 HB 0.09 0.22 0.10 -0.04 1.89 2.25 1cfgA11 ILE 15 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 1cfgA11 ILE 15 HG13 0.17 -0.03 -0.19 -0.04 1.21 1.12 1cfgA11 ILE 15 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 1cfgA11 ILE 15 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1cfgA11 ALA 16 H 0.03 0.36 0.05 -0.55 8.40 8.29 1cfgA11 ALA 16 HA 0.01 0.09 0.48 -0.75 4.34 4.17 1cfgA11 ALA 16 HB3 0.02 0.14 0.18 -0.04 1.41 1.71 1cfgA11 LEU 17 H -0.08 0.33 -0.01 -0.55 8.37 8.07 1cfgA11 LEU 17 HA -0.06 0.04 0.44 -0.75 4.35 4.01 1cfgA11 LEU 17 HB2 -0.09 0.09 0.02 -0.04 1.64 1.62 1cfgA11 LEU 17 HB3 -0.10 -0.01 0.07 -0.04 1.64 1.56 1cfgA11 LEU 17 HG -0.27 0.11 -0.27 -0.04 1.64 1.16 1cfgA11 LEU 17 HD13 -0.23 0.00 -0.04 -0.04 0.93 0.62 1cfgA11 LEU 17 HD23 -0.58 -0.01 -0.08 -0.04 0.89 0.18 1cfgA11 ARG 18 H -0.03 0.26 -0.41 -0.55 8.46 7.73 1cfgA11 ARG 18 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1cfgA11 ARG 18 HB2 -0.01 0.23 0.23 -0.04 1.90 2.31 1cfgA11 ARG 18 HB3 -0.01 0.07 0.01 -0.04 1.80 1.83 1cfgA11 ARG 18 HG2 -0.02 -0.03 0.06 -0.04 1.67 1.65 1cfgA11 ARG 18 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.65 1cfgA11 ARG 18 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1cfgA11 ARG 18 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1cfgA11 MET 19 H -0.01 -0.03 -0.58 -0.55 8.47 7.30 1cfgA11 MET 19 HA -0.00 0.03 0.41 -0.75 4.52 4.20 1cfgA11 MET 19 HB2 0.00 0.04 0.38 -0.04 2.15 2.54 1cfgA11 MET 19 HB3 0.00 0.12 0.10 -0.04 2.03 2.21 1cfgA11 MET 19 HG2 0.01 -0.00 0.02 -0.04 2.63 2.61 1cfgA11 MET 19 HG3 0.01 -0.07 0.00 -0.04 2.56 2.46 1cfgA11 MET 19 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 1cfgA11 GLU 20 H -0.01 0.03 -0.36 -0.55 8.60 7.71 1cfgA11 GLU 20 HA -0.00 0.04 0.32 -0.75 4.29 3.90 1cfgA11 GLU 20 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1cfgA11 GLU 20 HB3 -0.02 0.01 0.28 -0.04 1.99 2.22 1cfgA11 GLU 20 HG2 -0.02 -0.19 0.13 -0.04 2.34 2.22 1cfgA11 GLU 20 HG3 -0.01 0.08 -0.23 -0.04 2.34 2.14 1cfgA11 VAL 21 H -0.01 0.08 0.00 -0.55 8.24 7.76 1cfgA11 VAL 21 HA -0.01 0.17 0.64 -0.75 4.13 4.18 1cfgA11 VAL 21 HB -0.01 -0.16 0.18 -0.04 2.12 2.09 1cfgA11 VAL 21 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1cfgA11 VAL 21 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1cfgA11 LEU 22 H -0.02 0.05 0.09 -0.55 8.37 7.95 1cfgA11 LEU 22 HA -0.01 0.01 0.11 -0.75 4.35 3.70 1cfgA11 LEU 22 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 1cfgA11 LEU 22 HB3 -0.02 0.08 -0.05 -0.04 1.64 1.61 1cfgA11 LEU 22 HG -0.02 0.00 0.01 -0.04 1.64 1.60 1cfgA11 LEU 22 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1cfgA11 LEU 22 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74