============================================================================= 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 -2.155 -0.908 10.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plpA17 MET 1 H 0.01 0.00 0.14 -0.55 8.47 8.08 1plpA17 MET 1 HA 0.02 0.02 0.23 -0.75 4.52 4.04 1plpA17 MET 1 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1plpA17 MET 1 HB3 0.01 0.05 -0.08 -0.04 2.03 1.97 1plpA17 MET 1 HG2 0.01 -0.01 0.06 -0.04 2.63 2.65 1plpA17 MET 1 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 1plpA17 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1plpA17 ASP 2 H 0.01 0.17 0.14 -0.55 8.40 8.17 1plpA17 ASP 2 HA 0.03 0.17 0.45 -0.75 4.63 4.52 1plpA17 ASP 2 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 1plpA17 ASP 2 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1plpA17 LYS 3 H 0.02 0.09 -0.09 -0.55 8.42 7.89 1plpA17 LYS 3 HA 0.07 0.20 0.59 -0.75 4.32 4.43 1plpA17 LYS 3 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 1plpA17 LYS 3 HB3 0.03 -0.00 0.07 -0.04 1.79 1.84 1plpA17 LYS 3 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1plpA17 LYS 3 HG3 0.08 -0.00 -0.14 -0.04 1.46 1.37 1plpA17 LYS 3 HD2 0.10 0.03 0.02 -0.04 1.69 1.80 1plpA17 LYS 3 HD3 0.01 -0.01 0.08 -0.04 1.68 1.72 1plpA17 LYS 3 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1plpA17 LYS 3 HE3 -0.05 0.04 0.00 -0.04 2.99 2.94 1plpA17 VAL 4 H 0.04 0.06 -0.24 -0.55 8.24 7.55 1plpA17 VAL 4 HA 0.05 0.13 0.52 -0.75 4.13 4.08 1plpA17 VAL 4 HB 0.03 0.06 0.08 -0.04 2.12 2.25 1plpA17 VAL 4 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1plpA17 VAL 4 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1plpA17 GLN 5 H 0.06 0.48 -0.25 -0.55 8.47 8.21 1plpA17 GLN 5 HA 0.03 0.08 0.53 -0.75 4.36 4.24 1plpA17 GLN 5 HB2 0.03 -0.02 0.08 -0.04 2.15 2.19 1plpA17 GLN 5 HB3 0.03 0.14 0.12 -0.04 2.02 2.27 1plpA17 GLN 5 HG2 0.07 0.05 0.12 -0.04 2.40 2.59 1plpA17 GLN 5 HG3 0.07 -0.00 -0.30 -0.04 2.39 2.11 1plpA17 GLN 5 HE21 0.04 0.03 -0.05 -0.04 6.97 6.95 1plpA17 GLN 5 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1plpA17 TYR 6 H 0.17 0.09 -0.71 -0.55 8.29 7.29 1plpA17 TYR 6 HA 0.00 0.11 0.55 -0.75 4.56 4.46 1plpA17 TYR 6 HB2 0.00 0.16 0.19 -0.04 3.06 3.37 1plpA17 TYR 6 HB3 0.00 0.11 0.21 -0.04 2.98 3.26 1plpA17 TYR 6 HD2 0.00 0.02 0.01 -0.04 7.15 7.15 1plpA17 TYR 6 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1plpA17 LEU 7 H 0.04 0.25 -0.26 -0.55 8.37 7.85 1plpA17 LEU 7 HA -0.26 0.14 0.62 -0.75 4.35 4.09 1plpA17 LEU 7 HB2 0.02 0.10 0.19 -0.04 1.64 1.91 1plpA17 LEU 7 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 1plpA17 LEU 7 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 1plpA17 LEU 7 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.89 1plpA17 LEU 7 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 1plpA17 THR 8 H -0.02 0.33 -0.18 -0.55 8.28 7.86 1plpA17 THR 8 HA -0.04 0.08 0.57 -0.75 4.39 4.26 1plpA17 THR 8 HB -0.00 0.08 0.11 -0.04 4.32 4.46 1plpA17 THR 8 HG23 -0.01 -0.03 0.11 -0.04 1.22 1.26 1plpA17 ARG 9 H -0.09 0.19 -1.04 -0.55 8.46 6.96 1plpA17 ARG 9 HA -0.03 0.07 0.45 -0.75 4.34 4.08 1plpA17 ARG 9 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.88 1plpA17 ARG 9 HB3 -0.03 0.13 0.16 -0.04 1.80 2.02 1plpA17 ARG 9 HG2 -0.26 0.06 0.11 -0.04 1.67 1.54 1plpA17 ARG 9 HG3 -0.23 -0.07 -0.00 -0.04 1.67 1.33 1plpA17 ARG 9 HD2 -0.10 -0.05 -0.44 -0.04 3.22 2.58 1plpA17 ARG 9 HD3 -0.05 -0.07 -0.28 -0.04 3.22 2.78 1plpA17 SER 10 H -0.10 0.35 -0.29 -0.55 8.46 7.87 1plpA17 SER 10 HA -0.06 0.12 0.45 -0.75 4.49 4.25 1plpA17 SER 10 HB2 -0.05 0.01 0.06 -0.04 3.95 3.92 1plpA17 SER 10 HB3 -0.10 0.04 0.10 -0.04 3.93 3.93 1plpA17 ALA 11 H -0.04 0.16 -0.36 -0.55 8.40 7.61 1plpA17 ALA 11 HA -0.02 0.13 0.51 -0.75 4.34 4.20 1plpA17 ALA 11 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1plpA17 ILE 12 H -0.02 0.45 -0.02 -0.55 8.25 8.12 1plpA17 ILE 12 HA -0.01 0.07 0.47 -0.75 4.18 3.96 1plpA17 ILE 12 HB -0.00 0.00 0.06 -0.04 1.89 1.91 1plpA17 ILE 12 HG12 -0.01 0.04 0.05 -0.04 1.49 1.53 1plpA17 ILE 12 HG13 -0.02 0.06 0.17 -0.04 1.21 1.38 1plpA17 ILE 12 HG23 -0.01 -0.01 0.04 -0.04 0.93 0.91 1plpA17 ILE 12 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1plpA17 ARG 13 H -0.02 0.40 -0.39 -0.55 8.46 7.90 1plpA17 ARG 13 HA -0.01 0.04 0.40 -0.75 4.34 4.01 1plpA17 ARG 13 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 1plpA17 ARG 13 HB3 -0.03 -0.05 0.22 -0.04 1.80 1.90 1plpA17 ARG 13 HG2 -0.02 0.00 -0.18 -0.04 1.67 1.43 1plpA17 ARG 13 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 1plpA17 ARG 13 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1plpA17 ARG 13 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1plpA17 ARG 14 H -0.02 0.36 -0.35 -0.55 8.46 7.90 1plpA17 ARG 14 HA -0.01 0.11 0.56 -0.75 4.34 4.24 1plpA17 ARG 14 HB2 -0.02 0.20 0.25 -0.04 1.90 2.29 1plpA17 ARG 14 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 1plpA17 ARG 14 HG2 -0.01 -0.00 0.07 -0.04 1.67 1.69 1plpA17 ARG 14 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 1plpA17 ARG 14 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.17 1plpA17 ARG 14 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1plpA17 ALA 15 H -0.01 0.43 -0.18 -0.55 8.40 8.09 1plpA17 ALA 15 HA -0.01 0.09 0.51 -0.75 4.34 4.19 1plpA17 ALA 15 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1plpA17 SER 16 H -0.01 0.57 -0.25 -0.55 8.46 8.22 1plpA17 SER 16 HA -0.00 0.03 0.52 -0.75 4.49 4.29 1plpA17 SER 16 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 1plpA17 SER 16 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 1plpA17 THR 17 H -0.01 0.15 -1.03 -0.55 8.28 6.84 1plpA17 THR 17 HA -0.00 0.08 0.75 -0.75 4.39 4.46 1plpA17 THR 17 HB -0.00 -0.09 0.16 -0.04 4.32 4.35 1plpA17 THR 17 HG23 -0.00 -0.06 -0.04 -0.04 1.22 1.07 1plpA17 ILE 18 H -0.00 0.20 -0.30 -0.55 8.25 7.60 1plpA17 ILE 18 HA -0.00 0.17 0.89 -0.75 4.18 4.49 1plpA17 ILE 18 HB -0.00 0.02 0.07 -0.04 1.89 1.94 1plpA17 ILE 18 HG12 -0.00 -0.03 -0.01 -0.04 1.49 1.41 1plpA17 ILE 18 HG13 -0.00 0.05 -0.62 -0.04 1.21 0.60 1plpA17 ILE 18 HG23 -0.00 -0.04 -0.07 -0.04 0.93 0.78 1plpA17 ILE 18 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.84 1plpA17 GLU 19 H -0.00 0.33 0.20 -0.55 8.60 8.58 1plpA17 GLU 19 HA -0.00 0.09 0.46 -0.75 4.29 4.09 1plpA17 GLU 19 HB2 -0.00 -0.04 -0.27 -0.04 2.09 1.73 1plpA17 GLU 19 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 1plpA17 GLU 19 HG2 -0.00 -0.07 0.12 -0.04 2.34 2.35 1plpA17 GLU 19 HG3 -0.00 0.12 0.32 -0.04 2.34 2.74 1plpA17 MET 20 H -0.00 0.19 0.21 -0.55 8.47 8.32 1plpA17 MET 20 HA -0.00 0.29 0.93 -0.75 4.52 4.98 1plpA17 MET 20 HB2 -0.00 -0.09 0.01 -0.04 2.15 2.04 1plpA17 MET 20 HB3 0.00 0.05 -0.08 -0.04 2.03 1.96 1plpA17 MET 20 HG2 -0.00 0.02 -0.53 -0.04 2.63 2.08 1plpA17 MET 20 HG3 0.00 -0.00 -0.09 -0.04 2.56 2.43 1plpA17 MET 20 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1plpA17 PRO 21 HA -0.00 0.09 0.52 -0.51 4.44 4.54 1plpA17 PRO 21 HB2 0.00 0.04 0.20 -0.04 2.28 2.48 1plpA17 PRO 21 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1plpA17 PRO 21 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1plpA17 PRO 21 HG3 0.00 0.05 0.08 -0.04 2.03 2.11 1plpA17 PRO 21 HD2 0.00 0.11 0.08 -0.04 3.68 3.83 1plpA17 PRO 21 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 1plpA17 GLN 22 H -0.00 0.49 0.16 -0.55 8.47 8.57 1plpA17 GLN 22 HA 0.00 0.01 0.34 -0.75 4.36 3.95 1plpA17 GLN 22 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.06 1plpA17 GLN 22 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 1plpA17 GLN 22 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1plpA17 GLN 22 HG3 0.00 0.01 -0.11 -0.04 2.39 2.26 1plpA17 GLN 22 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 1plpA17 GLN 22 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1plpA17 GLN 23 H 0.00 0.11 -0.10 -0.55 8.47 7.93 1plpA17 GLN 23 HA 0.00 0.17 0.37 -0.75 4.36 4.14 1plpA17 GLN 23 HB2 0.00 0.06 0.05 -0.04 2.15 2.21 1plpA17 GLN 23 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.95 1plpA17 GLN 23 HG2 0.00 -0.08 0.06 -0.04 2.40 2.34 1plpA17 GLN 23 HG3 0.00 0.05 0.12 -0.04 2.39 2.51 1plpA17 GLN 23 HE21 0.00 -0.07 0.02 -0.04 6.97 6.88 1plpA17 GLN 23 HE22 0.00 0.03 -0.00 -0.04 7.69 7.67 1plpA17 ALA 24 H 0.00 0.62 0.12 -0.55 8.40 8.59 1plpA17 ALA 24 HA 0.00 0.13 0.66 -0.75 4.34 4.37 1plpA17 ALA 24 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1plpA17 CYS 25 H 0.00 0.12 0.06 -0.55 8.50 8.14 1plpA17 CYS 25 HA 0.00 0.22 0.44 -0.75 4.58 4.48 1plpA17 CYS 25 HB2 0.00 -0.03 -0.07 -0.04 2.97 2.83 1plpA17 CYS 25 HB3 0.00 0.00 0.05 -0.04 2.97 2.98