============================================================================= 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 -6.532 10.777 -2.531 -99.200 -91.000 HIS 7 0.900 -0.822 10.755 -2.505 -99.200 -91.000 TRP 11 1.040 1.936 5.196 0.128 -99.200 -91.000 TRP6 11 1.020 3.785 5.252 1.606 -99.200 -91.000 HIS 13 0.900 -8.204 -0.551 1.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfgA15 THR 1 HA -0.17 -0.07 0.18 -0.75 4.39 3.58 1cfgA15 THR 1 HB -0.10 -0.00 0.04 -0.04 4.32 4.22 1cfgA15 THR 1 HG23 -0.07 -0.00 0.05 -0.04 1.22 1.16 1cfgA15 ARG 2 H -0.24 0.11 0.06 -0.55 8.46 7.83 1cfgA15 ARG 2 HA -0.26 0.12 0.29 -0.75 4.34 3.74 1cfgA15 ARG 2 HB2 -0.08 -0.05 -0.04 -0.04 1.90 1.69 1cfgA15 ARG 2 HB3 -0.09 0.03 -0.03 -0.04 1.80 1.67 1cfgA15 ARG 2 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.58 1cfgA15 ARG 2 HG3 -0.07 0.03 0.00 -0.04 1.67 1.59 1cfgA15 ARG 2 HD2 -0.13 0.03 0.08 -0.04 3.22 3.16 1cfgA15 ARG 2 HD3 -0.10 -0.04 0.12 -0.04 3.22 3.15 1cfgA15 TYR 3 H -0.38 0.32 0.14 -0.55 8.29 7.81 1cfgA15 TYR 3 HA -0.04 0.00 0.62 -0.75 4.56 4.39 1cfgA15 TYR 3 HB2 -0.34 0.06 0.23 -0.04 3.06 2.96 1cfgA15 TYR 3 HB3 -0.98 -0.04 0.09 -0.04 2.98 2.01 1cfgA15 TYR 3 HD2 -0.14 0.01 -0.04 -0.04 7.15 6.93 1cfgA15 TYR 3 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 1cfgA15 LEU 4 H 0.13 0.10 -0.03 -0.55 8.37 8.02 1cfgA15 LEU 4 HA 0.09 0.11 0.36 -0.75 4.35 4.17 1cfgA15 LEU 4 HB2 0.06 0.04 0.13 -0.04 1.64 1.83 1cfgA15 LEU 4 HB3 0.06 0.04 0.09 -0.04 1.64 1.79 1cfgA15 LEU 4 HG 0.05 0.04 0.05 -0.04 1.64 1.74 1cfgA15 LEU 4 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 1cfgA15 LEU 4 HD23 0.03 -0.00 0.06 -0.04 0.89 0.94 1cfgA15 ARG 5 H 0.08 0.12 0.09 -0.55 8.46 8.20 1cfgA15 ARG 5 HA 0.09 0.08 0.19 -0.75 4.34 3.94 1cfgA15 ARG 5 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 1cfgA15 ARG 5 HB3 0.04 -0.03 0.13 -0.04 1.80 1.89 1cfgA15 ARG 5 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1cfgA15 ARG 5 HG3 0.03 0.02 -0.19 -0.04 1.67 1.49 1cfgA15 ARG 5 HD2 0.02 -0.01 0.01 -0.04 3.22 3.21 1cfgA15 ARG 5 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 1cfgA15 ILE 6 H 0.05 0.13 -0.57 -0.55 8.25 7.31 1cfgA15 ILE 6 HA -0.27 0.15 0.62 -0.75 4.18 3.93 1cfgA15 ILE 6 HB 0.13 -0.02 0.01 -0.04 1.89 1.97 1cfgA15 ILE 6 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 1cfgA15 ILE 6 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.06 1cfgA15 ILE 6 HG23 0.05 0.02 -0.08 -0.04 0.93 0.87 1cfgA15 ILE 6 HD13 0.07 0.01 -0.03 -0.04 0.88 0.89 1cfgA15 HIS 7 H -0.56 0.19 0.01 -0.55 8.41 7.51 1cfgA15 HIS 7 HA -0.13 0.12 0.65 -0.75 4.63 4.51 1cfgA15 HIS 7 HB2 -0.11 -0.11 0.21 -0.04 3.26 3.21 1cfgA15 HIS 7 HB3 0.05 0.05 0.09 -0.04 3.20 3.34 1cfgA15 HIS 7 HD2 0.08 -0.05 0.01 -0.04 6.97 6.97 1cfgA15 HIS 7 HE1 0.12 0.22 -0.14 -0.04 7.75 7.90 1cfgA15 PRO 8 HA -2.76 0.08 0.52 -0.51 4.44 1.77 1cfgA15 PRO 8 HB2 -0.64 0.07 0.02 -0.04 2.28 1.70 1cfgA15 PRO 8 HB3 -1.33 0.06 0.08 -0.04 2.02 0.79 1cfgA15 PRO 8 HG2 -0.26 0.05 0.02 -0.04 2.03 1.80 1cfgA15 PRO 8 HG3 -0.24 0.07 -0.02 -0.04 2.03 1.80 1cfgA15 PRO 8 HD2 -0.19 0.26 0.03 -0.04 3.68 3.74 1cfgA15 PRO 8 HD3 -0.22 0.00 -0.59 -0.04 3.65 2.80 1cfgA15 GLN 9 H -0.33 0.10 -0.29 -0.55 8.47 7.41 1cfgA15 GLN 9 HA -0.15 0.12 0.52 -0.75 4.36 4.10 1cfgA15 GLN 9 HB2 -0.10 0.04 0.04 -0.04 2.15 2.09 1cfgA15 GLN 9 HB3 -0.08 -0.02 -0.00 -0.04 2.02 1.87 1cfgA15 GLN 9 HG2 -0.02 0.02 -0.32 -0.04 2.40 2.03 1cfgA15 GLN 9 HG3 -0.04 -0.00 -0.01 -0.04 2.39 2.30 1cfgA15 GLN 9 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 1cfgA15 GLN 9 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1cfgA15 SER 10 H -0.14 0.35 0.04 -0.55 8.46 8.16 1cfgA15 SER 10 HA 0.01 0.13 0.53 -0.75 4.49 4.40 1cfgA15 SER 10 HB2 -0.16 -0.00 0.10 -0.04 3.95 3.84 1cfgA15 SER 10 HB3 0.04 0.06 0.05 -0.04 3.93 4.04 1cfgA15 TRP 11 H 0.17 0.26 -0.01 -0.55 7.97 7.84 1cfgA15 TRP 11 HA -0.00 0.11 0.43 -0.75 4.62 4.40 1cfgA15 TRP 11 HB2 0.00 0.11 -0.21 -0.04 3.23 3.10 1cfgA15 TRP 11 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.21 1cfgA15 TRP 11 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.14 1cfgA15 TRP 11 HE1 -0.12 -0.06 -0.14 -0.04 10.20 9.83 1cfgA15 TRP 11 HE3 -0.01 0.02 -0.03 -0.04 7.59 7.54 1cfgA15 TRP 11 HZ2 -0.06 -0.02 -0.06 -0.04 7.44 7.26 1cfgA15 TRP 11 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.10 1cfgA15 TRP 11 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.13 1cfgA15 VAL 12 H 0.11 0.11 -0.45 -0.55 8.24 7.46 1cfgA15 VAL 12 HA 0.14 0.09 0.21 -0.75 4.13 3.82 1cfgA15 VAL 12 HB 0.01 0.09 0.10 -0.04 2.12 2.28 1cfgA15 VAL 12 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.75 1cfgA15 VAL 12 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1cfgA15 HIS 13 H 0.16 0.19 -0.24 -0.55 8.41 7.97 1cfgA15 HIS 13 HA 0.02 0.08 0.51 -0.75 4.63 4.49 1cfgA15 HIS 13 HB2 0.01 0.07 0.10 -0.04 3.26 3.40 1cfgA15 HIS 13 HB3 0.02 0.14 0.06 -0.04 3.20 3.38 1cfgA15 HIS 13 HD2 0.01 0.03 -0.06 -0.04 6.97 6.91 1cfgA15 HIS 13 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 1cfgA15 GLN 14 H 0.03 0.27 -0.13 -0.55 8.47 8.09 1cfgA15 GLN 14 HA -0.14 0.05 0.54 -0.75 4.36 4.05 1cfgA15 GLN 14 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 1cfgA15 GLN 14 HB3 0.03 0.09 -0.13 -0.04 2.02 1.96 1cfgA15 GLN 14 HG2 -0.00 -0.00 0.07 -0.04 2.40 2.42 1cfgA15 GLN 14 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 1cfgA15 GLN 14 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1cfgA15 GLN 14 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1cfgA15 ILE 15 H 0.01 0.17 -0.45 -0.55 8.25 7.43 1cfgA15 ILE 15 HA 0.02 0.10 0.50 -0.75 4.18 4.04 1cfgA15 ILE 15 HB 0.07 0.19 0.15 -0.04 1.89 2.25 1cfgA15 ILE 15 HG12 0.07 -0.01 -0.02 -0.04 1.49 1.50 1cfgA15 ILE 15 HG13 0.17 -0.03 -0.13 -0.04 1.21 1.18 1cfgA15 ILE 15 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1cfgA15 ILE 15 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 1cfgA15 ALA 16 H -0.01 0.31 0.01 -0.55 8.40 8.17 1cfgA15 ALA 16 HA -0.00 0.08 0.51 -0.75 4.34 4.17 1cfgA15 ALA 16 HB3 -0.02 0.09 0.11 -0.04 1.41 1.55 1cfgA15 LEU 17 H -0.13 0.26 -0.12 -0.55 8.37 7.83 1cfgA15 LEU 17 HA -0.08 0.08 0.37 -0.75 4.35 3.97 1cfgA15 LEU 17 HB2 -0.28 0.03 0.12 -0.04 1.64 1.47 1cfgA15 LEU 17 HB3 -0.25 0.00 0.30 -0.04 1.64 1.65 1cfgA15 LEU 17 HG -0.12 -0.02 0.01 -0.04 1.64 1.46 1cfgA15 LEU 17 HD13 -0.04 0.01 -0.25 -0.04 0.93 0.62 1cfgA15 LEU 17 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1cfgA15 ARG 18 H -0.05 0.18 -0.34 -0.55 8.46 7.69 1cfgA15 ARG 18 HA -0.03 0.06 0.33 -0.75 4.34 3.96 1cfgA15 ARG 18 HB2 -0.03 0.29 0.12 -0.04 1.90 2.24 1cfgA15 ARG 18 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.68 1cfgA15 ARG 18 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1cfgA15 ARG 18 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1cfgA15 ARG 18 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.17 1cfgA15 ARG 18 HD3 -0.02 0.05 0.06 -0.04 3.22 3.27 1cfgA15 MET 19 H -0.02 0.07 -0.63 -0.55 8.47 7.34 1cfgA15 MET 19 HA -0.01 0.02 0.44 -0.75 4.52 4.22 1cfgA15 MET 19 HB2 -0.01 -0.04 0.22 -0.04 2.15 2.29 1cfgA15 MET 19 HB3 -0.00 -0.00 0.08 -0.04 2.03 2.06 1cfgA15 MET 19 HG2 -0.00 0.01 0.07 -0.04 2.63 2.66 1cfgA15 MET 19 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 1cfgA15 MET 19 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1cfgA15 GLU 20 H -0.02 0.26 -0.34 -0.55 8.60 7.96 1cfgA15 GLU 20 HA -0.00 -0.01 0.33 -0.75 4.29 3.86 1cfgA15 GLU 20 HB2 -0.01 0.10 0.12 -0.04 2.09 2.25 1cfgA15 GLU 20 HB3 -0.01 0.16 0.11 -0.04 1.99 2.21 1cfgA15 GLU 20 HG2 0.00 -0.03 0.04 -0.04 2.34 2.30 1cfgA15 GLU 20 HG3 -0.00 0.01 0.11 -0.04 2.34 2.42 1cfgA15 VAL 21 H -0.01 0.30 -0.51 -0.55 8.24 7.47 1cfgA15 VAL 21 HA -0.01 0.06 0.19 -0.75 4.13 3.62 1cfgA15 VAL 21 HB -0.01 -0.08 -0.00 -0.04 2.12 1.99 1cfgA15 VAL 21 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1cfgA15 VAL 21 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1cfgA15 LEU 22 H -0.00 0.03 -0.25 -0.55 8.37 7.60 1cfgA15 LEU 22 HA -0.00 0.12 -0.07 -0.75 4.35 3.64 1cfgA15 LEU 22 HB2 0.00 -0.04 0.09 -0.04 1.64 1.64 1cfgA15 LEU 22 HB3 -0.00 0.25 0.42 -0.04 1.64 2.27 1cfgA15 LEU 22 HG -0.00 0.02 0.03 -0.04 1.64 1.65 1cfgA15 LEU 22 HD13 -0.00 0.02 -0.34 -0.04 0.93 0.57 1cfgA15 LEU 22 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83