============================================================================= 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 -6.826 13.684 -3.206 -99.200 -91.000 HIS 7 0.900 -1.108 11.348 -1.563 -99.200 -91.000 TRP 11 1.040 1.834 5.077 0.436 -99.200 -91.000 TRP6 11 1.020 3.640 5.150 1.963 -99.200 -91.000 HIS 13 0.900 -8.447 -0.225 1.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA16 THR 1 HA -0.09 -0.05 0.11 -0.75 4.39 3.61 1cfgA16 THR 1 HB -0.11 0.01 -0.05 -0.04 4.32 4.13 1cfgA16 THR 1 HG23 -0.04 0.02 -0.32 -0.04 1.22 0.84 1cfgA16 ARG 2 H -0.14 0.05 0.01 -0.55 8.46 7.83 1cfgA16 ARG 2 HA -0.03 0.09 0.48 -0.75 4.34 4.13 1cfgA16 ARG 2 HB2 -0.11 0.00 0.15 -0.04 1.90 1.90 1cfgA16 ARG 2 HB3 0.04 -0.01 0.07 -0.04 1.80 1.87 1cfgA16 ARG 2 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1cfgA16 ARG 2 HG3 -0.03 0.02 0.02 -0.04 1.67 1.63 1cfgA16 ARG 2 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1cfgA16 ARG 2 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 1cfgA16 TYR 3 H -0.12 0.10 0.04 -0.55 8.29 7.76 1cfgA16 TYR 3 HA -0.31 0.02 0.40 -0.75 4.56 3.91 1cfgA16 TYR 3 HB2 -0.90 0.07 0.01 -0.04 3.06 2.19 1cfgA16 TYR 3 HB3 -0.37 -0.05 0.06 -0.04 2.98 2.58 1cfgA16 TYR 3 HD2 -0.14 0.03 0.06 -0.04 7.15 7.05 1cfgA16 TYR 3 HE2 -0.05 0.01 0.03 -0.04 6.85 6.80 1cfgA16 LEU 4 H 0.22 0.22 -0.09 -0.55 8.37 8.17 1cfgA16 LEU 4 HA 0.06 0.11 0.22 -0.75 4.35 3.98 1cfgA16 LEU 4 HB2 0.07 -0.02 0.14 -0.04 1.64 1.79 1cfgA16 LEU 4 HB3 0.07 0.19 0.04 -0.04 1.64 1.89 1cfgA16 LEU 4 HG 0.13 0.02 0.19 -0.04 1.64 1.94 1cfgA16 LEU 4 HD13 0.05 -0.03 0.11 -0.04 0.93 1.01 1cfgA16 LEU 4 HD23 0.05 0.03 0.11 -0.04 0.89 1.03 1cfgA16 ARG 5 H 0.11 0.12 0.11 -0.55 8.46 8.26 1cfgA16 ARG 5 HA 0.13 0.13 0.54 -0.75 4.34 4.38 1cfgA16 ARG 5 HB2 0.05 0.03 0.09 -0.04 1.90 2.03 1cfgA16 ARG 5 HB3 0.06 -0.01 0.11 -0.04 1.80 1.92 1cfgA16 ARG 5 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.64 1cfgA16 ARG 5 HG3 0.03 0.00 -0.26 -0.04 1.67 1.39 1cfgA16 ARG 5 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1cfgA16 ARG 5 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1cfgA16 ILE 6 H 0.02 0.19 -0.07 -0.55 8.25 7.84 1cfgA16 ILE 6 HA -0.26 0.21 0.70 -0.75 4.18 4.07 1cfgA16 ILE 6 HB 0.13 -0.02 0.01 -0.04 1.89 1.97 1cfgA16 ILE 6 HG12 0.02 -0.05 0.08 -0.04 1.49 1.50 1cfgA16 ILE 6 HG13 -0.02 0.01 -0.13 -0.04 1.21 1.03 1cfgA16 ILE 6 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 1cfgA16 ILE 6 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 1cfgA16 HIS 7 H -0.46 0.17 0.02 -0.55 8.41 7.59 1cfgA16 HIS 7 HA -0.15 0.18 0.62 -0.75 4.63 4.52 1cfgA16 HIS 7 HB2 -0.01 -0.09 0.19 -0.04 3.26 3.31 1cfgA16 HIS 7 HB3 -0.01 0.06 0.08 -0.04 3.20 3.28 1cfgA16 HIS 7 HD2 0.11 0.01 -0.09 -0.04 6.97 6.96 1cfgA16 HIS 7 HE1 0.11 0.02 -1.26 -0.04 7.75 6.57 1cfgA16 PRO 8 HA -3.12 0.09 0.58 -0.51 4.44 1.48 1cfgA16 PRO 8 HB2 -0.51 0.07 -0.01 -0.04 2.28 1.79 1cfgA16 PRO 8 HB3 -1.05 0.07 0.09 -0.04 2.02 1.09 1cfgA16 PRO 8 HG2 -0.21 0.10 0.01 -0.04 2.03 1.88 1cfgA16 PRO 8 HG3 -0.23 0.05 0.00 -0.04 2.03 1.81 1cfgA16 PRO 8 HD2 -0.22 0.19 0.04 -0.04 3.68 3.65 1cfgA16 PRO 8 HD3 -0.21 0.03 -0.42 -0.04 3.65 3.02 1cfgA16 GLN 9 H -0.36 0.12 -0.24 -0.55 8.47 7.45 1cfgA16 GLN 9 HA -0.17 0.15 0.58 -0.75 4.36 4.17 1cfgA16 GLN 9 HB2 -0.13 0.03 0.04 -0.04 2.15 2.05 1cfgA16 GLN 9 HB3 -0.10 0.01 -0.11 -0.04 2.02 1.79 1cfgA16 GLN 9 HG2 -0.07 0.01 0.07 -0.04 2.40 2.37 1cfgA16 GLN 9 HG3 -0.06 0.04 -0.01 -0.04 2.39 2.32 1cfgA16 GLN 9 HE21 -0.07 0.01 -0.01 -0.04 6.97 6.86 1cfgA16 GLN 9 HE22 -0.05 0.02 0.00 -0.04 7.69 7.63 1cfgA16 SER 10 H -0.18 0.31 -0.04 -0.55 8.46 8.01 1cfgA16 SER 10 HA 0.04 0.14 0.58 -0.75 4.49 4.48 1cfgA16 SER 10 HB2 0.10 0.03 0.01 -0.04 3.95 4.05 1cfgA16 SER 10 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 1cfgA16 TRP 11 H 0.18 0.31 0.05 -0.55 7.97 7.96 1cfgA16 TRP 11 HA 0.03 0.09 0.38 -0.75 4.62 4.36 1cfgA16 TRP 11 HB2 0.02 0.11 -0.21 -0.04 3.23 3.11 1cfgA16 TRP 11 HB3 0.01 0.04 -0.03 -0.04 3.23 3.22 1cfgA16 TRP 11 HD1 0.02 -0.03 -0.00 -0.04 7.22 7.16 1cfgA16 TRP 11 HE1 -0.09 -0.08 -0.11 -0.04 10.20 9.88 1cfgA16 TRP 11 HE3 0.01 0.03 -0.02 -0.04 7.59 7.57 1cfgA16 TRP 11 HZ2 -0.05 -0.02 -0.05 -0.04 7.44 7.28 1cfgA16 TRP 11 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.12 1cfgA16 TRP 11 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 1cfgA16 VAL 12 H 0.12 0.04 -0.62 -0.55 8.24 7.24 1cfgA16 VAL 12 HA 0.16 0.10 0.15 -0.75 4.13 3.78 1cfgA16 VAL 12 HB 0.01 0.01 -0.04 -0.04 2.12 2.05 1cfgA16 VAL 12 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1cfgA16 VAL 12 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 1cfgA16 HIS 13 H 0.18 0.17 -0.29 -0.55 8.41 7.92 1cfgA16 HIS 13 HA 0.03 0.08 0.54 -0.75 4.63 4.52 1cfgA16 HIS 13 HB2 0.02 0.06 0.13 -0.04 3.26 3.44 1cfgA16 HIS 13 HB3 0.04 0.20 0.17 -0.04 3.20 3.57 1cfgA16 HIS 13 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 1cfgA16 HIS 13 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 1cfgA16 GLN 14 H 0.09 0.29 -0.05 -0.55 8.47 8.26 1cfgA16 GLN 14 HA -0.10 -0.00 0.34 -0.75 4.36 3.84 1cfgA16 GLN 14 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 1cfgA16 GLN 14 HB3 0.09 0.17 -0.00 -0.04 2.02 2.24 1cfgA16 GLN 14 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 1cfgA16 GLN 14 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 1cfgA16 GLN 14 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1cfgA16 GLN 14 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1cfgA16 ILE 15 H 0.06 0.16 -0.79 -0.55 8.25 7.14 1cfgA16 ILE 15 HA 0.04 0.09 0.50 -0.75 4.18 4.06 1cfgA16 ILE 15 HB 0.10 0.21 0.10 -0.04 1.89 2.25 1cfgA16 ILE 15 HG12 0.09 -0.02 -0.04 -0.04 1.49 1.48 1cfgA16 ILE 15 HG13 0.20 -0.03 -0.20 -0.04 1.21 1.13 1cfgA16 ILE 15 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1cfgA16 ILE 15 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 1cfgA16 ALA 16 H 0.04 0.36 0.07 -0.55 8.40 8.32 1cfgA16 ALA 16 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1cfgA16 ALA 16 HB3 0.03 0.15 0.20 -0.04 1.41 1.74 1cfgA16 LEU 17 H -0.07 0.34 0.04 -0.55 8.37 8.13 1cfgA16 LEU 17 HA -0.06 0.07 0.41 -0.75 4.35 4.02 1cfgA16 LEU 17 HB2 -0.09 0.07 -0.00 -0.04 1.64 1.57 1cfgA16 LEU 17 HB3 -0.11 0.02 0.06 -0.04 1.64 1.57 1cfgA16 LEU 17 HG -0.29 0.08 -0.38 -0.04 1.64 1.01 1cfgA16 LEU 17 HD13 -0.31 -0.00 -0.06 -0.04 0.93 0.51 1cfgA16 LEU 17 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 1cfgA16 ARG 18 H -0.02 0.14 -0.53 -0.55 8.46 7.49 1cfgA16 ARG 18 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1cfgA16 ARG 18 HB2 -0.00 0.09 0.24 -0.04 1.90 2.19 1cfgA16 ARG 18 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.74 1cfgA16 ARG 18 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 1cfgA16 ARG 18 HG3 -0.01 0.06 0.10 -0.04 1.67 1.78 1cfgA16 ARG 18 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.12 1cfgA16 ARG 18 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 1cfgA16 MET 19 H -0.01 0.03 -0.61 -0.55 8.47 7.33 1cfgA16 MET 19 HA 0.00 0.05 0.43 -0.75 4.52 4.25 1cfgA16 MET 19 HB2 0.01 -0.08 0.35 -0.04 2.15 2.39 1cfgA16 MET 19 HB3 0.01 -0.01 0.03 -0.04 2.03 2.01 1cfgA16 MET 19 HG2 0.01 0.08 0.03 -0.04 2.63 2.71 1cfgA16 MET 19 HG3 0.02 -0.08 0.02 -0.04 2.56 2.47 1cfgA16 MET 19 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 1cfgA16 GLU 20 H -0.01 0.20 -0.25 -0.55 8.60 7.99 1cfgA16 GLU 20 HA -0.00 -0.00 0.23 -0.75 4.29 3.75 1cfgA16 GLU 20 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 1cfgA16 GLU 20 HB3 -0.01 0.14 0.01 -0.04 1.99 2.08 1cfgA16 GLU 20 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.26 1cfgA16 GLU 20 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 1cfgA16 VAL 21 H -0.01 0.32 -0.63 -0.55 8.24 7.37 1cfgA16 VAL 21 HA -0.00 0.04 0.43 -0.75 4.13 3.85 1cfgA16 VAL 21 HB -0.01 0.11 0.15 -0.04 2.12 2.33 1cfgA16 VAL 21 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 1cfgA16 VAL 21 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1cfgA16 LEU 22 H -0.00 0.19 -0.04 -0.55 8.37 7.98 1cfgA16 LEU 22 HA -0.00 0.03 0.13 -0.75 4.35 3.76 1cfgA16 LEU 22 HB2 -0.00 -0.04 -0.24 -0.04 1.64 1.31 1cfgA16 LEU 22 HB3 -0.00 0.06 0.01 -0.04 1.64 1.67 1cfgA16 LEU 22 HG -0.00 -0.00 0.02 -0.04 1.64 1.62 1cfgA16 LEU 22 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1cfgA16 LEU 22 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86