============================================================================= 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 7 0.840 26.954 72.146 61.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA14 ASP 1 H -0.00 0.00 0.03 -0.55 8.40 7.88 1nkfA14 ASP 1 HA 0.02 -0.07 0.15 -0.75 4.63 3.97 1nkfA14 ASP 1 HB2 -0.00 0.12 -0.03 -0.04 2.71 2.75 1nkfA14 ASP 1 HB3 0.00 -0.02 0.01 -0.04 2.70 2.64 1nkfA14 LYS 2 H 0.02 0.09 0.07 -0.55 8.42 8.05 1nkfA14 LYS 2 HA 0.01 0.27 0.67 -0.75 4.32 4.51 1nkfA14 LYS 2 HB2 0.01 -0.06 0.07 -0.04 1.87 1.84 1nkfA14 LYS 2 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1nkfA14 LYS 2 HG2 0.01 0.05 -0.08 -0.04 1.46 1.40 1nkfA14 LYS 2 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 1nkfA14 LYS 2 HD2 0.01 -0.01 0.21 -0.04 1.69 1.86 1nkfA14 LYS 2 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1nkfA14 LYS 2 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1nkfA14 LYS 2 HE3 0.01 -0.03 0.04 -0.04 2.99 2.96 1nkfA14 ASP 3 H 0.01 -0.19 -0.24 -0.55 8.40 7.43 1nkfA14 ASP 3 HA 0.01 0.32 0.92 -0.75 4.63 5.12 1nkfA14 ASP 3 HB2 0.02 -0.07 0.01 -0.04 2.71 2.63 1nkfA14 ASP 3 HB3 0.02 -0.12 0.00 -0.04 2.70 2.56 1nkfA14 GLY 4 H 0.01 -0.17 0.06 -0.55 8.43 7.78 1nkfA14 GLY 4 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1nkfA14 GLY 4 HA3 -0.00 0.31 0.77 -0.51 4.01 4.58 1nkfA14 ASP 5 H 0.01 -0.10 0.09 -0.55 8.40 7.85 1nkfA14 ASP 5 HA -0.00 0.30 0.74 -0.75 4.63 4.91 1nkfA14 ASP 5 HB2 0.05 0.07 0.11 -0.04 2.71 2.90 1nkfA14 ASP 5 HB3 0.03 0.06 -0.02 -0.04 2.70 2.73 1nkfA14 GLY 6 H -0.03 -0.07 -0.09 -0.55 8.43 7.70 1nkfA14 GLY 6 HA2 -0.12 0.02 0.26 -0.51 4.01 3.67 1nkfA14 GLY 6 HA3 -0.21 0.24 0.64 -0.51 4.01 4.17 1nkfA14 TYR 7 H 0.04 -0.05 -0.24 -0.55 8.29 7.49 1nkfA14 TYR 7 HA 0.00 0.24 0.88 -0.75 4.56 4.93 1nkfA14 TYR 7 HB2 0.00 -0.02 -0.09 -0.04 3.06 2.90 1nkfA14 TYR 7 HB3 0.00 -0.00 -0.14 -0.04 2.98 2.80 1nkfA14 TYR 7 HD2 0.00 -0.04 0.02 -0.04 7.15 7.09 1nkfA14 TYR 7 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81 1nkfA14 ILE 8 H 0.19 0.28 0.12 -0.55 8.25 8.29 1nkfA14 ILE 8 HA 0.06 0.01 0.93 -0.75 4.18 4.43 1nkfA14 ILE 8 HB 0.06 0.07 0.16 -0.04 1.89 2.14 1nkfA14 ILE 8 HG12 0.03 0.10 -0.03 -0.04 1.49 1.54 1nkfA14 ILE 8 HG13 0.04 -0.15 -0.12 -0.04 1.21 0.93 1nkfA14 ILE 8 HG23 0.03 0.06 -0.14 -0.04 0.93 0.83 1nkfA14 ILE 8 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 1nkfA14 SER 9 H 0.03 0.07 0.13 -0.55 8.46 8.15 1nkfA14 SER 9 HA 0.00 0.22 0.52 -0.75 4.49 4.48 1nkfA14 SER 9 HB2 0.01 -0.07 0.05 -0.04 3.95 3.90 1nkfA14 SER 9 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 1nkfA14 ALA 10 H -0.00 0.19 0.15 -0.55 8.40 8.19 1nkfA14 ALA 10 HA 0.00 0.17 0.42 -0.75 4.34 4.18 1nkfA14 ALA 10 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 1nkfA14 ALA 11 H 0.00 0.15 0.06 -0.55 8.40 8.06 1nkfA14 ALA 11 HA 0.00 0.12 0.31 -0.75 4.34 4.02 1nkfA14 ALA 11 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1nkfA14 GLU 12 H 0.01 -0.15 -1.18 -0.55 8.60 6.73 1nkfA14 GLU 12 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1nkfA14 GLU 12 HB2 0.02 -0.07 0.05 -0.04 2.09 2.04 1nkfA14 GLU 12 HB3 0.02 0.08 0.13 -0.04 1.99 2.19 1nkfA14 GLU 12 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1nkfA14 GLU 12 HG3 0.01 0.13 0.03 -0.04 2.34 2.48 1nkfA14 ALA 13 H 0.02 1.01 0.10 -0.55 8.40 8.97 1nkfA14 ALA 13 HA 0.02 -0.04 0.36 -0.75 4.34 3.92 1nkfA14 ALA 13 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 1nkfA14 ALA 14 H 0.01 0.52 -0.36 -0.55 8.40 8.03 1nkfA14 ALA 14 HA 0.01 -0.01 0.27 -0.75 4.34 3.86 1nkfA14 ALA 14 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1nkfA14 ALA 15 H 0.01 0.34 -0.59 -0.55 8.40 7.61 1nkfA14 ALA 15 HA 0.00 0.06 0.69 -0.75 4.34 4.34 1nkfA14 ALA 15 HB3 0.01 -0.03 0.10 -0.04 1.41 1.44 1nkfA14 GLN 16 H 0.01 0.55 0.07 -0.55 8.47 8.55 1nkfA14 GLN 16 HA 0.01 0.10 0.34 -0.75 4.36 4.05 1nkfA14 GLN 16 HB2 0.01 -0.02 0.05 -0.04 2.15 2.16 1nkfA14 GLN 16 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1nkfA14 GLN 16 HG2 0.02 0.01 -0.72 -0.04 2.40 1.66 1nkfA14 GLN 16 HG3 0.02 -0.26 -0.09 -0.04 2.39 2.02 1nkfA14 GLN 16 HE21 0.01 0.34 0.18 -0.04 6.97 7.46 1nkfA14 GLN 16 HE22 0.01 0.04 -0.08 -0.04 7.69 7.61