============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 6 0.840 -2.006 -1.178 10.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plpA8 MET 1 H 0.01 0.00 0.15 -0.55 8.47 8.08 1plpA8 MET 1 HA 0.01 0.02 0.24 -0.75 4.52 4.04 1plpA8 MET 1 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1plpA8 MET 1 HB3 0.01 0.05 -0.05 -0.04 2.03 2.00 1plpA8 MET 1 HG2 0.01 0.05 0.02 -0.04 2.63 2.67 1plpA8 MET 1 HG3 0.01 -0.01 0.06 -0.04 2.56 2.58 1plpA8 MET 1 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 1plpA8 ASP 2 H 0.02 0.17 0.14 -0.55 8.40 8.18 1plpA8 ASP 2 HA 0.04 0.16 0.44 -0.75 4.63 4.52 1plpA8 ASP 2 HB2 0.02 0.04 0.11 -0.04 2.71 2.85 1plpA8 ASP 2 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 1plpA8 LYS 3 H 0.02 0.09 -0.14 -0.55 8.42 7.83 1plpA8 LYS 3 HA -0.00 0.20 0.58 -0.75 4.32 4.34 1plpA8 LYS 3 HB2 -0.04 0.08 0.05 -0.04 1.87 1.91 1plpA8 LYS 3 HB3 -0.04 0.03 0.06 -0.04 1.79 1.81 1plpA8 LYS 3 HG2 0.01 -0.21 0.04 -0.04 1.46 1.25 1plpA8 LYS 3 HG3 -0.00 0.07 -0.09 -0.04 1.46 1.40 1plpA8 LYS 3 HD2 -0.02 0.07 0.01 -0.04 1.69 1.71 1plpA8 LYS 3 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 1plpA8 LYS 3 HE2 0.00 -0.02 0.05 -0.04 2.99 2.97 1plpA8 LYS 3 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1plpA8 VAL 4 H 0.03 0.07 -0.28 -0.55 8.24 7.51 1plpA8 VAL 4 HA 0.04 0.14 0.58 -0.75 4.13 4.14 1plpA8 VAL 4 HB 0.02 0.08 0.09 -0.04 2.12 2.27 1plpA8 VAL 4 HG13 0.02 0.02 -0.00 -0.04 0.97 0.96 1plpA8 VAL 4 HG23 0.01 0.01 -0.01 -0.04 0.95 0.93 1plpA8 GLN 5 H 0.05 0.47 -0.19 -0.55 8.47 8.26 1plpA8 GLN 5 HA 0.03 0.08 0.51 -0.75 4.36 4.23 1plpA8 GLN 5 HB2 0.04 0.10 0.16 -0.04 2.15 2.40 1plpA8 GLN 5 HB3 0.03 0.00 -0.00 -0.04 2.02 2.01 1plpA8 GLN 5 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 1plpA8 GLN 5 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.31 1plpA8 GLN 5 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1plpA8 GLN 5 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 1plpA8 TYR 6 H 0.17 0.11 -0.69 -0.55 8.29 7.32 1plpA8 TYR 6 HA 0.00 0.11 0.52 -0.75 4.56 4.43 1plpA8 TYR 6 HB2 0.00 0.23 0.20 -0.04 3.06 3.45 1plpA8 TYR 6 HB3 0.00 0.16 0.14 -0.04 2.98 3.24 1plpA8 TYR 6 HD2 0.00 0.01 -0.17 -0.04 7.15 6.95 1plpA8 TYR 6 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1plpA8 LEU 7 H 0.15 0.23 -0.25 -0.55 8.37 7.96 1plpA8 LEU 7 HA 0.09 0.14 0.61 -0.75 4.35 4.44 1plpA8 LEU 7 HB2 0.13 0.07 0.13 -0.04 1.64 1.93 1plpA8 LEU 7 HB3 0.06 0.07 0.11 -0.04 1.64 1.83 1plpA8 LEU 7 HG 0.05 -0.03 0.11 -0.04 1.64 1.73 1plpA8 LEU 7 HD13 0.07 0.00 0.03 -0.04 0.93 0.99 1plpA8 LEU 7 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 1plpA8 THR 8 H 0.03 0.35 -0.18 -0.55 8.28 7.93 1plpA8 THR 8 HA -0.00 0.07 0.57 -0.75 4.39 4.27 1plpA8 THR 8 HB 0.01 0.06 0.08 -0.04 4.32 4.42 1plpA8 THR 8 HG23 0.00 -0.02 0.09 -0.04 1.22 1.26 1plpA8 ARG 9 H -0.05 0.18 -1.08 -0.55 8.46 6.96 1plpA8 ARG 9 HA -0.05 0.08 0.45 -0.75 4.34 4.07 1plpA8 ARG 9 HB2 -0.12 -0.07 0.09 -0.04 1.90 1.77 1plpA8 ARG 9 HB3 -0.13 0.15 0.18 -0.04 1.80 1.95 1plpA8 ARG 9 HG2 -0.46 0.07 0.11 -0.04 1.67 1.35 1plpA8 ARG 9 HG3 -0.19 -0.08 0.02 -0.04 1.67 1.37 1plpA8 ARG 9 HD2 -0.11 -0.06 -0.64 -0.04 3.22 2.36 1plpA8 ARG 9 HD3 -0.13 -0.07 -0.19 -0.04 3.22 2.79 1plpA8 SER 10 H -0.06 0.35 -0.26 -0.55 8.46 7.95 1plpA8 SER 10 HA -0.05 0.11 0.44 -0.75 4.49 4.24 1plpA8 SER 10 HB2 -0.04 0.11 0.14 -0.04 3.95 4.12 1plpA8 SER 10 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 1plpA8 ALA 11 H -0.02 0.16 -0.24 -0.55 8.40 7.75 1plpA8 ALA 11 HA -0.01 0.10 0.43 -0.75 4.34 4.10 1plpA8 ALA 11 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1plpA8 ILE 12 H -0.02 0.37 -0.24 -0.55 8.25 7.81 1plpA8 ILE 12 HA -0.01 0.09 0.49 -0.75 4.18 3.99 1plpA8 ILE 12 HB -0.02 0.05 0.13 -0.04 1.89 2.01 1plpA8 ILE 12 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 1plpA8 ILE 12 HG13 -0.01 0.10 0.08 -0.04 1.21 1.34 1plpA8 ILE 12 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1plpA8 ILE 12 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.78 1plpA8 ARG 13 H -0.03 0.72 -0.12 -0.55 8.46 8.47 1plpA8 ARG 13 HA -0.03 0.03 0.37 -0.75 4.34 3.97 1plpA8 ARG 13 HB2 -0.05 0.03 0.13 -0.04 1.90 1.97 1plpA8 ARG 13 HB3 -0.04 -0.02 0.19 -0.04 1.80 1.88 1plpA8 ARG 13 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.50 1plpA8 ARG 13 HG3 -0.03 -0.02 -0.07 -0.04 1.67 1.52 1plpA8 ARG 13 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 1plpA8 ARG 13 HD3 -0.04 0.06 0.04 -0.04 3.22 3.23 1plpA8 ARG 14 H -0.02 0.59 -0.26 -0.55 8.46 8.22 1plpA8 ARG 14 HA -0.01 0.07 0.54 -0.75 4.34 4.18 1plpA8 ARG 14 HB2 -0.01 0.08 0.18 -0.04 1.90 2.10 1plpA8 ARG 14 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.72 1plpA8 ARG 14 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.58 1plpA8 ARG 14 HG3 -0.02 0.06 0.06 -0.04 1.67 1.73 1plpA8 ARG 14 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 1plpA8 ARG 14 HD3 -0.01 0.01 0.02 -0.04 3.22 3.19 1plpA8 ALA 15 H -0.01 0.40 -0.27 -0.55 8.40 7.96 1plpA8 ALA 15 HA -0.01 0.07 0.53 -0.75 4.34 4.18 1plpA8 ALA 15 HB3 -0.01 -0.04 0.15 -0.04 1.41 1.47 1plpA8 SER 16 H -0.01 0.28 -0.57 -0.55 8.46 7.61 1plpA8 SER 16 HA -0.01 0.11 0.72 -0.75 4.49 4.55 1plpA8 SER 16 HB2 -0.01 0.00 0.07 -0.04 3.95 3.96 1plpA8 SER 16 HB3 -0.01 0.01 0.09 -0.04 3.93 3.97 1plpA8 THR 17 H -0.01 0.32 -0.80 -0.55 8.28 7.24 1plpA8 THR 17 HA -0.01 0.04 0.88 -0.75 4.39 4.54 1plpA8 THR 17 HB -0.01 -0.15 0.01 -0.04 4.32 4.14 1plpA8 THR 17 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 1plpA8 ILE 18 H -0.01 0.17 -0.08 -0.55 8.25 7.78 1plpA8 ILE 18 HA -0.00 0.23 0.76 -0.75 4.18 4.41 1plpA8 ILE 18 HB -0.00 -0.02 0.06 -0.04 1.89 1.88 1plpA8 ILE 18 HG12 -0.01 -0.08 -0.56 -0.04 1.49 0.80 1plpA8 ILE 18 HG13 -0.00 -0.00 -0.11 -0.04 1.21 1.05 1plpA8 ILE 18 HG23 -0.00 -0.01 0.08 -0.04 0.93 0.96 1plpA8 ILE 18 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.71 1plpA8 GLU 19 H -0.01 0.03 -0.17 -0.55 8.60 7.90 1plpA8 GLU 19 HA -0.00 0.16 0.58 -0.75 4.29 4.27 1plpA8 GLU 19 HB2 -0.00 0.13 -0.15 -0.04 2.09 2.03 1plpA8 GLU 19 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.89 1plpA8 GLU 19 HG2 -0.00 -0.00 -0.17 -0.04 2.34 2.12 1plpA8 GLU 19 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1plpA8 MET 20 H -0.01 0.12 0.02 -0.55 8.47 8.06 1plpA8 MET 20 HA -0.00 0.25 0.77 -0.75 4.52 4.79 1plpA8 MET 20 HB2 -0.00 -0.04 -0.12 -0.04 2.15 1.94 1plpA8 MET 20 HB3 -0.00 0.00 0.17 -0.04 2.03 2.16 1plpA8 MET 20 HG2 -0.00 -0.02 -0.02 -0.04 2.63 2.55 1plpA8 MET 20 HG3 -0.00 0.04 -0.01 -0.04 2.56 2.55 1plpA8 MET 20 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1plpA8 PRO 21 HA -0.01 0.10 0.53 -0.51 4.44 4.55 1plpA8 PRO 21 HB2 -0.01 0.01 0.16 -0.04 2.28 2.40 1plpA8 PRO 21 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1plpA8 PRO 21 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1plpA8 PRO 21 HG3 -0.01 0.09 0.00 -0.04 2.03 2.07 1plpA8 PRO 21 HD2 -0.00 0.14 0.06 -0.04 3.68 3.83 1plpA8 PRO 21 HD3 -0.01 0.09 -0.20 -0.04 3.65 3.49 1plpA8 GLN 22 H -0.01 0.42 0.15 -0.55 8.47 8.48 1plpA8 GLN 22 HA -0.01 0.05 0.54 -0.75 4.36 4.18 1plpA8 GLN 22 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 1plpA8 GLN 22 HB3 -0.01 0.13 -0.12 -0.04 2.02 1.98 1plpA8 GLN 22 HG2 -0.00 -0.04 -0.32 -0.04 2.40 2.00 1plpA8 GLN 22 HG3 -0.01 0.12 0.04 -0.04 2.39 2.51 1plpA8 GLN 22 HE21 -0.00 0.01 -0.06 -0.04 6.97 6.87 1plpA8 GLN 22 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1plpA8 GLN 23 H -0.01 0.22 -0.02 -0.55 8.47 8.11 1plpA8 GLN 23 HA -0.01 0.07 0.50 -0.75 4.36 4.17 1plpA8 GLN 23 HB2 -0.01 0.23 -0.07 -0.04 2.15 2.25 1plpA8 GLN 23 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 1plpA8 GLN 23 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.33 1plpA8 GLN 23 HG3 -0.01 -0.15 -0.27 -0.04 2.39 1.91 1plpA8 GLN 23 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 1plpA8 GLN 23 HE22 -0.01 -0.00 0.04 -0.04 7.69 7.68 1plpA8 ALA 24 H -0.01 0.21 0.01 -0.55 8.40 8.07 1plpA8 ALA 24 HA -0.01 0.18 0.81 -0.75 4.34 4.56 1plpA8 ALA 24 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 1plpA8 CYS 25 H -0.02 0.28 -0.35 -0.55 8.50 7.87 1plpA8 CYS 25 HA -0.00 0.27 0.76 -0.75 4.58 4.85 1plpA8 CYS 25 HB2 -0.01 0.01 -0.08 -0.04 2.97 2.85 1plpA8 CYS 25 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96