============================================================================= 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 -7.054 11.387 0.512 -99.200 -91.000 HIS 7 0.900 -0.634 10.673 -1.998 -99.200 -91.000 TRP 11 1.040 1.863 5.064 0.172 -99.200 -91.000 TRP6 11 1.020 3.750 5.064 1.602 -99.200 -91.000 HIS 13 0.900 -8.396 -0.249 2.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA4 THR 1 HA -0.01 -0.06 0.22 -0.75 4.39 3.79 1cfgA4 THR 1 HB 0.03 -0.01 0.03 -0.04 4.32 4.33 1cfgA4 THR 1 HG23 0.02 -0.01 0.03 -0.04 1.22 1.23 1cfgA4 ARG 2 H -0.06 0.08 0.10 -0.55 8.46 8.03 1cfgA4 ARG 2 HA -0.39 0.15 0.62 -0.75 4.34 3.97 1cfgA4 ARG 2 HB2 -0.17 0.03 0.07 -0.04 1.90 1.79 1cfgA4 ARG 2 HB3 -0.10 0.02 0.06 -0.04 1.80 1.74 1cfgA4 ARG 2 HG2 -0.05 0.02 -0.08 -0.04 1.67 1.52 1cfgA4 ARG 2 HG3 -0.03 -0.06 -0.26 -0.04 1.67 1.28 1cfgA4 ARG 2 HD2 -0.01 -0.08 -0.69 -0.04 3.22 2.40 1cfgA4 ARG 2 HD3 -0.10 -0.01 -0.11 -0.04 3.22 2.96 1cfgA4 TYR 3 H -0.23 0.18 0.02 -0.55 8.29 7.71 1cfgA4 TYR 3 HA -0.02 0.05 0.42 -0.75 4.56 4.25 1cfgA4 TYR 3 HB2 -0.16 0.02 0.21 -0.04 3.06 3.09 1cfgA4 TYR 3 HB3 -0.32 0.03 0.10 -0.04 2.98 2.74 1cfgA4 TYR 3 HD2 -0.06 0.02 -0.19 -0.04 7.15 6.88 1cfgA4 TYR 3 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.76 1cfgA4 LEU 4 H 0.12 0.19 0.10 -0.55 8.37 8.23 1cfgA4 LEU 4 HA 0.07 0.08 0.29 -0.75 4.35 4.04 1cfgA4 LEU 4 HB2 0.06 -0.01 0.16 -0.04 1.64 1.81 1cfgA4 LEU 4 HB3 0.06 0.06 0.10 -0.04 1.64 1.83 1cfgA4 LEU 4 HG 0.11 0.09 0.07 -0.04 1.64 1.87 1cfgA4 LEU 4 HD13 0.06 -0.04 0.10 -0.04 0.93 1.00 1cfgA4 LEU 4 HD23 0.04 0.02 0.07 -0.04 0.89 0.98 1cfgA4 ARG 5 H 0.11 0.11 0.11 -0.55 8.46 8.24 1cfgA4 ARG 5 HA 0.15 0.08 0.27 -0.75 4.34 4.08 1cfgA4 ARG 5 HB2 0.07 0.03 0.08 -0.04 1.90 2.05 1cfgA4 ARG 5 HB3 0.07 -0.03 0.13 -0.04 1.80 1.93 1cfgA4 ARG 5 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 1cfgA4 ARG 5 HG3 0.06 0.02 -0.27 -0.04 1.67 1.45 1cfgA4 ARG 5 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 1cfgA4 ARG 5 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1cfgA4 ILE 6 H 0.13 0.18 -0.21 -0.55 8.25 7.80 1cfgA4 ILE 6 HA -0.27 0.19 0.69 -0.75 4.18 4.04 1cfgA4 ILE 6 HB 0.08 -0.03 0.02 -0.04 1.89 1.92 1cfgA4 ILE 6 HG12 0.03 -0.05 0.04 -0.04 1.49 1.47 1cfgA4 ILE 6 HG13 -0.02 -0.00 -0.15 -0.04 1.21 1.00 1cfgA4 ILE 6 HG23 0.06 0.02 -0.06 -0.04 0.93 0.91 1cfgA4 ILE 6 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 1cfgA4 HIS 7 H -0.80 0.16 -0.04 -0.55 8.41 7.19 1cfgA4 HIS 7 HA -0.19 0.14 0.60 -0.75 4.63 4.42 1cfgA4 HIS 7 HB2 -0.22 -0.13 0.17 -0.04 3.26 3.04 1cfgA4 HIS 7 HB3 -0.07 0.06 -0.01 -0.04 3.20 3.13 1cfgA4 HIS 7 HD2 0.11 -0.06 -0.00 -0.04 6.97 6.97 1cfgA4 HIS 7 HE1 0.09 0.17 -0.49 -0.04 7.75 7.48 1cfgA4 PRO 8 HA -3.00 0.08 0.51 -0.51 4.44 1.51 1cfgA4 PRO 8 HB2 -0.55 0.07 0.02 -0.04 2.28 1.78 1cfgA4 PRO 8 HB3 -1.15 0.07 0.10 -0.04 2.02 1.00 1cfgA4 PRO 8 HG2 -0.26 0.09 0.00 -0.04 2.03 1.82 1cfgA4 PRO 8 HG3 -0.33 0.05 -0.01 -0.04 2.03 1.70 1cfgA4 PRO 8 HD2 -0.26 0.18 0.02 -0.04 3.68 3.57 1cfgA4 PRO 8 HD3 -0.27 0.02 -0.48 -0.04 3.65 2.88 1cfgA4 GLN 9 H -0.41 0.09 -0.36 -0.55 8.47 7.25 1cfgA4 GLN 9 HA -0.20 0.12 0.46 -0.75 4.36 3.99 1cfgA4 GLN 9 HB2 -0.16 0.02 0.01 -0.04 2.15 1.98 1cfgA4 GLN 9 HB3 -0.20 0.00 -0.07 -0.04 2.02 1.71 1cfgA4 GLN 9 HG2 -0.08 0.05 -0.06 -0.04 2.40 2.28 1cfgA4 GLN 9 HG3 -0.11 0.01 -0.20 -0.04 2.39 2.05 1cfgA4 GLN 9 HE21 -0.05 0.02 -0.00 -0.04 6.97 6.90 1cfgA4 GLN 9 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.60 1cfgA4 SER 10 H -0.24 0.37 0.03 -0.55 8.46 8.07 1cfgA4 SER 10 HA -0.08 0.13 0.55 -0.75 4.49 4.33 1cfgA4 SER 10 HB2 -0.25 0.00 0.12 -0.04 3.95 3.78 1cfgA4 SER 10 HB3 0.09 0.07 0.14 -0.04 3.93 4.18 1cfgA4 TRP 11 H 0.14 0.25 -0.03 -0.55 7.97 7.79 1cfgA4 TRP 11 HA 0.01 0.08 0.32 -0.75 4.62 4.27 1cfgA4 TRP 11 HB2 -0.01 0.13 -0.20 -0.04 3.23 3.11 1cfgA4 TRP 11 HB3 -0.01 0.03 -0.03 -0.04 3.23 3.18 1cfgA4 TRP 11 HD1 -0.03 -0.03 -0.03 -0.04 7.22 7.10 1cfgA4 TRP 11 HE1 -0.22 -0.06 -0.12 -0.04 10.20 9.76 1cfgA4 TRP 11 HE3 -0.02 0.04 -0.02 -0.04 7.59 7.54 1cfgA4 TRP 11 HZ2 -0.10 -0.02 -0.05 -0.04 7.44 7.22 1cfgA4 TRP 11 HZ3 -0.02 0.02 0.00 -0.04 7.13 7.09 1cfgA4 TRP 11 HH2 -0.04 0.02 -0.01 -0.04 7.19 7.12 1cfgA4 VAL 12 H 0.08 0.08 -0.53 -0.55 8.24 7.33 1cfgA4 VAL 12 HA 0.13 0.08 0.19 -0.75 4.13 3.77 1cfgA4 VAL 12 HB -0.03 0.04 0.09 -0.04 2.12 2.18 1cfgA4 VAL 12 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.71 1cfgA4 VAL 12 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 1cfgA4 HIS 13 H 0.15 0.21 -0.27 -0.55 8.41 7.96 1cfgA4 HIS 13 HA 0.02 0.07 0.55 -0.75 4.63 4.52 1cfgA4 HIS 13 HB2 -0.00 0.07 0.13 -0.04 3.26 3.42 1cfgA4 HIS 13 HB3 0.02 0.19 0.15 -0.04 3.20 3.52 1cfgA4 HIS 13 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 1cfgA4 HIS 13 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 1cfgA4 GLN 14 H 0.07 0.29 -0.04 -0.55 8.47 8.25 1cfgA4 GLN 14 HA -0.10 -0.01 0.33 -0.75 4.36 3.83 1cfgA4 GLN 14 HB2 0.08 0.04 0.16 -0.04 2.15 2.38 1cfgA4 GLN 14 HB3 0.06 0.12 -0.11 -0.04 2.02 2.05 1cfgA4 GLN 14 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 1cfgA4 GLN 14 HG3 0.04 0.00 0.02 -0.04 2.39 2.40 1cfgA4 GLN 14 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1cfgA4 GLN 14 HE22 -0.03 -0.08 0.05 -0.04 7.69 7.59 1cfgA4 ILE 15 H 0.05 0.18 -0.75 -0.55 8.25 7.18 1cfgA4 ILE 15 HA 0.03 0.08 0.48 -0.75 4.18 4.02 1cfgA4 ILE 15 HB 0.08 0.22 0.11 -0.04 1.89 2.26 1cfgA4 ILE 15 HG12 0.08 -0.02 -0.03 -0.04 1.49 1.48 1cfgA4 ILE 15 HG13 0.18 -0.01 -0.17 -0.04 1.21 1.16 1cfgA4 ILE 15 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 1cfgA4 ILE 15 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 1cfgA4 ALA 16 H 0.03 0.36 0.07 -0.55 8.40 8.31 1cfgA4 ALA 16 HA 0.01 0.06 0.51 -0.75 4.34 4.17 1cfgA4 ALA 16 HB3 0.02 0.15 0.22 -0.04 1.41 1.75 1cfgA4 LEU 17 H -0.08 0.34 0.03 -0.55 8.37 8.11 1cfgA4 LEU 17 HA -0.06 0.06 0.35 -0.75 4.35 3.95 1cfgA4 LEU 17 HB2 -0.10 0.07 -0.00 -0.04 1.64 1.57 1cfgA4 LEU 17 HB3 -0.11 0.02 0.05 -0.04 1.64 1.55 1cfgA4 LEU 17 HG -0.29 0.08 -0.41 -0.04 1.64 0.98 1cfgA4 LEU 17 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.53 1cfgA4 LEU 17 HD23 -0.72 -0.02 -0.08 -0.04 0.89 0.03 1cfgA4 ARG 18 H -0.03 0.19 -0.47 -0.55 8.46 7.60 1cfgA4 ARG 18 HA -0.02 0.05 0.46 -0.75 4.34 4.08 1cfgA4 ARG 18 HB2 -0.01 0.19 0.18 -0.04 1.90 2.21 1cfgA4 ARG 18 HB3 -0.01 0.13 0.05 -0.04 1.80 1.93 1cfgA4 ARG 18 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 1cfgA4 ARG 18 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.65 1cfgA4 ARG 18 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 1cfgA4 ARG 18 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 1cfgA4 MET 19 H -0.01 0.08 -0.56 -0.55 8.47 7.43 1cfgA4 MET 19 HA -0.00 0.02 0.46 -0.75 4.52 4.24 1cfgA4 MET 19 HB2 0.00 -0.04 0.35 -0.04 2.15 2.42 1cfgA4 MET 19 HB3 0.00 -0.03 0.03 -0.04 2.03 1.99 1cfgA4 MET 19 HG2 0.01 0.12 0.03 -0.04 2.63 2.75 1cfgA4 MET 19 HG3 0.01 -0.08 0.02 -0.04 2.56 2.47 1cfgA4 MET 19 HE3 0.01 -0.01 0.00 -0.04 2.10 2.05 1cfgA4 GLU 20 H -0.01 0.19 -0.21 -0.55 8.60 8.01 1cfgA4 GLU 20 HA -0.00 0.00 0.24 -0.75 4.29 3.78 1cfgA4 GLU 20 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.04 1cfgA4 GLU 20 HB3 -0.02 0.16 0.12 -0.04 1.99 2.22 1cfgA4 GLU 20 HG2 -0.02 0.26 0.06 -0.04 2.34 2.60 1cfgA4 GLU 20 HG3 -0.01 0.01 -0.35 -0.04 2.34 1.94 1cfgA4 VAL 21 H -0.01 0.29 -0.52 -0.55 8.24 7.44 1cfgA4 VAL 21 HA -0.01 0.04 0.29 -0.75 4.13 3.70 1cfgA4 VAL 21 HB -0.01 0.06 0.14 -0.04 2.12 2.27 1cfgA4 VAL 21 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1cfgA4 VAL 21 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 1cfgA4 LEU 22 H -0.00 0.19 -0.04 -0.55 8.37 7.98 1cfgA4 LEU 22 HA -0.00 0.14 0.12 -0.75 4.35 3.85 1cfgA4 LEU 22 HB2 -0.00 0.08 -0.12 -0.04 1.64 1.55 1cfgA4 LEU 22 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 1cfgA4 LEU 22 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1cfgA4 LEU 22 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1cfgA4 LEU 22 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85