============================================================================= 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 -2.449 -0.778 9.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plpA12 MET 1 H 0.01 0.00 0.15 -0.55 8.47 8.08 1plpA12 MET 1 HA 0.02 -0.01 0.23 -0.75 4.52 4.00 1plpA12 MET 1 HB2 0.01 0.02 0.02 -0.04 2.15 2.17 1plpA12 MET 1 HB3 0.01 0.06 0.07 -0.04 2.03 2.13 1plpA12 MET 1 HG2 0.01 0.06 0.02 -0.04 2.63 2.68 1plpA12 MET 1 HG3 0.01 -0.15 0.03 -0.04 2.56 2.41 1plpA12 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1plpA12 ASP 2 H 0.02 0.21 0.14 -0.55 8.40 8.22 1plpA12 ASP 2 HA 0.03 0.15 0.46 -0.75 4.63 4.52 1plpA12 ASP 2 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 1plpA12 ASP 2 HB3 0.00 0.07 -0.01 -0.04 2.70 2.72 1plpA12 LYS 3 H 0.03 0.11 -0.12 -0.55 8.42 7.89 1plpA12 LYS 3 HA 0.11 0.19 0.59 -0.75 4.32 4.46 1plpA12 LYS 3 HB2 0.07 0.08 0.05 -0.04 1.87 2.03 1plpA12 LYS 3 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1plpA12 LYS 3 HG2 0.02 0.05 0.03 -0.04 1.46 1.53 1plpA12 LYS 3 HG3 0.04 -0.24 0.05 -0.04 1.46 1.27 1plpA12 LYS 3 HD2 0.03 0.01 -0.07 -0.04 1.69 1.61 1plpA12 LYS 3 HD3 0.05 0.01 -0.23 -0.04 1.68 1.47 1plpA12 LYS 3 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1plpA12 LYS 3 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1plpA12 VAL 4 H 0.05 0.04 -0.28 -0.55 8.24 7.50 1plpA12 VAL 4 HA 0.04 0.15 0.58 -0.75 4.13 4.14 1plpA12 VAL 4 HB 0.02 0.04 0.10 -0.04 2.12 2.25 1plpA12 VAL 4 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1plpA12 VAL 4 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1plpA12 GLN 5 H 0.05 0.50 -0.16 -0.55 8.47 8.33 1plpA12 GLN 5 HA 0.02 0.08 0.53 -0.75 4.36 4.25 1plpA12 GLN 5 HB2 0.04 0.07 0.18 -0.04 2.15 2.40 1plpA12 GLN 5 HB3 0.04 -0.01 0.03 -0.04 2.02 2.05 1plpA12 GLN 5 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 1plpA12 GLN 5 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.32 1plpA12 GLN 5 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1plpA12 GLN 5 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1plpA12 TYR 6 H 0.17 0.10 -0.65 -0.55 8.29 7.35 1plpA12 TYR 6 HA 0.00 0.11 0.55 -0.75 4.56 4.46 1plpA12 TYR 6 HB2 0.00 0.10 0.16 -0.04 3.06 3.28 1plpA12 TYR 6 HB3 0.00 0.06 0.21 -0.04 2.98 3.21 1plpA12 TYR 6 HD2 0.00 0.02 0.04 -0.04 7.15 7.18 1plpA12 TYR 6 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1plpA12 LEU 7 H -0.01 0.32 -0.14 -0.55 8.37 7.99 1plpA12 LEU 7 HA -0.45 0.10 0.48 -0.75 4.35 3.73 1plpA12 LEU 7 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 1plpA12 LEU 7 HB3 -0.10 0.02 -0.00 -0.04 1.64 1.51 1plpA12 LEU 7 HG -0.04 -0.03 0.04 -0.04 1.64 1.56 1plpA12 LEU 7 HD13 0.06 0.03 0.03 -0.04 0.93 1.01 1plpA12 LEU 7 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1plpA12 THR 8 H -0.04 0.42 -0.21 -0.55 8.28 7.89 1plpA12 THR 8 HA -0.04 0.05 0.35 -0.75 4.39 4.00 1plpA12 THR 8 HB -0.01 0.03 0.12 -0.04 4.32 4.43 1plpA12 THR 8 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1plpA12 ARG 9 H -0.06 0.30 -0.57 -0.55 8.46 7.58 1plpA12 ARG 9 HA -0.03 0.06 0.53 -0.75 4.34 4.15 1plpA12 ARG 9 HB2 -0.01 0.20 0.17 -0.04 1.90 2.22 1plpA12 ARG 9 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 1plpA12 ARG 9 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 1plpA12 ARG 9 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1plpA12 ARG 9 HD2 0.03 0.14 0.07 -0.04 3.22 3.41 1plpA12 ARG 9 HD3 0.03 -0.01 0.03 -0.04 3.22 3.22 1plpA12 SER 10 H -0.19 0.37 -0.15 -0.55 8.46 7.94 1plpA12 SER 10 HA -0.09 0.06 0.54 -0.75 4.49 4.25 1plpA12 SER 10 HB2 -0.32 0.03 0.16 -0.04 3.95 3.77 1plpA12 SER 10 HB3 -0.16 -0.02 0.17 -0.04 3.93 3.87 1plpA12 ALA 11 H -0.08 0.08 -0.83 -0.55 8.40 7.03 1plpA12 ALA 11 HA -0.05 0.18 0.89 -0.75 4.34 4.60 1plpA12 ALA 11 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 1plpA12 ILE 12 H -0.04 0.41 0.09 -0.55 8.25 8.17 1plpA12 ILE 12 HA -0.02 0.11 0.62 -0.75 4.18 4.13 1plpA12 ILE 12 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 1plpA12 ILE 12 HG12 -0.02 0.06 0.09 -0.04 1.49 1.57 1plpA12 ILE 12 HG13 -0.03 -0.01 0.38 -0.04 1.21 1.51 1plpA12 ILE 12 HG23 -0.02 0.04 0.05 -0.04 0.93 0.96 1plpA12 ILE 12 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 1plpA12 ARG 13 H -0.03 0.53 0.03 -0.55 8.46 8.44 1plpA12 ARG 13 HA -0.01 0.08 0.42 -0.75 4.34 4.08 1plpA12 ARG 13 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 1plpA12 ARG 13 HB3 -0.02 0.11 0.17 -0.04 1.80 2.03 1plpA12 ARG 13 HG2 -0.04 -0.13 0.08 -0.04 1.67 1.54 1plpA12 ARG 13 HG3 -0.02 0.06 -0.31 -0.04 1.67 1.36 1plpA12 ARG 13 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1plpA12 ARG 13 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1plpA12 ARG 14 H -0.03 0.10 -0.52 -0.55 8.46 7.46 1plpA12 ARG 14 HA -0.02 0.17 0.49 -0.75 4.34 4.22 1plpA12 ARG 14 HB2 -0.02 -0.00 0.03 -0.04 1.90 1.87 1plpA12 ARG 14 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 1plpA12 ARG 14 HG2 -0.04 0.22 0.20 -0.04 1.67 2.01 1plpA12 ARG 14 HG3 -0.03 -0.17 -0.11 -0.04 1.67 1.31 1plpA12 ARG 14 HD2 -0.02 0.07 -0.10 -0.04 3.22 3.13 1plpA12 ARG 14 HD3 -0.02 -0.02 -0.50 -0.04 3.22 2.65 1plpA12 ALA 15 H -0.02 0.18 -0.50 -0.55 8.40 7.52 1plpA12 ALA 15 HA -0.01 0.10 0.52 -0.75 4.34 4.19 1plpA12 ALA 15 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.47 1plpA12 SER 16 H -0.01 0.48 -0.29 -0.55 8.46 8.09 1plpA12 SER 16 HA -0.01 0.04 0.61 -0.75 4.49 4.38 1plpA12 SER 16 HB2 -0.01 0.04 0.15 -0.04 3.95 4.09 1plpA12 SER 16 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1plpA12 THR 17 H -0.01 0.12 -0.91 -0.55 8.28 6.93 1plpA12 THR 17 HA -0.01 0.12 0.83 -0.75 4.39 4.58 1plpA12 THR 17 HB -0.01 0.06 0.02 -0.04 4.32 4.35 1plpA12 THR 17 HG23 -0.01 0.01 0.14 -0.04 1.22 1.31 1plpA12 ILE 18 H -0.01 -0.00 -0.31 -0.55 8.25 7.38 1plpA12 ILE 18 HA -0.01 0.12 0.74 -0.75 4.18 4.28 1plpA12 ILE 18 HB -0.01 0.01 -0.03 -0.04 1.89 1.83 1plpA12 ILE 18 HG12 -0.01 0.13 -0.09 -0.04 1.49 1.49 1plpA12 ILE 18 HG13 -0.01 -0.15 -0.03 -0.04 1.21 0.98 1plpA12 ILE 18 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.91 1plpA12 ILE 18 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.82 1plpA12 GLU 19 H -0.01 0.06 0.03 -0.55 8.60 8.14 1plpA12 GLU 19 HA -0.00 -0.02 0.39 -0.75 4.29 3.90 1plpA12 GLU 19 HB2 -0.00 0.24 -0.10 -0.04 2.09 2.19 1plpA12 GLU 19 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1plpA12 GLU 19 HG2 -0.00 -0.06 -0.20 -0.04 2.34 2.03 1plpA12 GLU 19 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.22 1plpA12 MET 20 H -0.00 0.11 0.14 -0.55 8.47 8.17 1plpA12 MET 20 HA -0.00 0.30 0.95 -0.75 4.52 5.01 1plpA12 MET 20 HB2 -0.00 -0.07 0.03 -0.04 2.15 2.07 1plpA12 MET 20 HB3 -0.00 0.04 -0.15 -0.04 2.03 1.88 1plpA12 MET 20 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.53 1plpA12 MET 20 HG3 -0.00 0.05 0.06 -0.04 2.56 2.63 1plpA12 MET 20 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 1plpA12 PRO 21 HA -0.00 0.04 0.54 -0.51 4.44 4.51 1plpA12 PRO 21 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 1plpA12 PRO 21 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1plpA12 PRO 21 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 1plpA12 PRO 21 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 1plpA12 PRO 21 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1plpA12 PRO 21 HD3 -0.00 0.22 0.23 -0.04 3.65 4.06 1plpA12 GLN 22 H -0.00 0.19 0.08 -0.55 8.47 8.20 1plpA12 GLN 22 HA -0.00 0.08 0.49 -0.75 4.36 4.17 1plpA12 GLN 22 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.18 1plpA12 GLN 22 HB3 -0.00 0.12 -0.13 -0.04 2.02 1.97 1plpA12 GLN 22 HG2 -0.00 0.19 -0.15 -0.04 2.40 2.39 1plpA12 GLN 22 HG3 -0.00 -0.03 0.12 -0.04 2.39 2.44 1plpA12 GLN 22 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1plpA12 GLN 22 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1plpA12 GLN 23 H -0.00 0.27 0.06 -0.55 8.47 8.25 1plpA12 GLN 23 HA -0.00 0.12 0.68 -0.75 4.36 4.40 1plpA12 GLN 23 HB2 -0.00 -0.02 -0.25 -0.04 2.15 1.85 1plpA12 GLN 23 HB3 -0.00 0.04 -0.07 -0.04 2.02 1.95 1plpA12 GLN 23 HG2 -0.00 -0.06 0.10 -0.04 2.40 2.40 1plpA12 GLN 23 HG3 -0.00 0.05 0.12 -0.04 2.39 2.52 1plpA12 GLN 23 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 1plpA12 GLN 23 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1plpA12 ALA 24 H -0.00 0.12 0.11 -0.55 8.40 8.08 1plpA12 ALA 24 HA -0.00 0.00 0.37 -0.75 4.34 3.95 1plpA12 ALA 24 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1plpA12 CYS 25 H -0.00 0.13 0.13 -0.55 8.50 8.22 1plpA12 CYS 25 HA -0.00 0.26 0.72 -0.75 4.58 4.81 1plpA12 CYS 25 HB2 -0.00 0.07 0.07 -0.04 2.97 3.06 1plpA12 CYS 25 HB3 -0.00 -0.02 0.10 -0.04 2.97 3.01