============================================================================= 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 26.793 72.322 60.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA13 ASP 1 H 0.00 0.00 0.02 -0.55 8.40 7.87 1nkfA13 ASP 1 HA 0.02 -0.07 0.12 -0.75 4.63 3.94 1nkfA13 ASP 1 HB2 0.02 0.09 -0.02 -0.04 2.71 2.76 1nkfA13 ASP 1 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 1nkfA13 LYS 2 H 0.02 0.08 0.08 -0.55 8.42 8.04 1nkfA13 LYS 2 HA 0.01 0.23 0.47 -0.75 4.32 4.27 1nkfA13 LYS 2 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1nkfA13 LYS 2 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1nkfA13 LYS 2 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 1nkfA13 LYS 2 HG3 0.01 0.08 0.01 -0.04 1.46 1.52 1nkfA13 LYS 2 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1nkfA13 LYS 2 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 1nkfA13 LYS 2 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1nkfA13 LYS 2 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 1nkfA13 ASP 3 H 0.02 -0.10 -0.06 -0.55 8.40 7.71 1nkfA13 ASP 3 HA 0.01 0.28 0.75 -0.75 4.63 4.92 1nkfA13 ASP 3 HB2 0.02 -0.12 0.07 -0.04 2.71 2.65 1nkfA13 ASP 3 HB3 0.02 0.06 -0.07 -0.04 2.70 2.67 1nkfA13 GLY 4 H 0.02 -0.19 -0.24 -0.55 8.43 7.48 1nkfA13 GLY 4 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 1nkfA13 GLY 4 HA3 0.02 0.27 0.65 -0.51 4.01 4.44 1nkfA13 ASP 5 H 0.05 -0.09 0.04 -0.55 8.40 7.86 1nkfA13 ASP 5 HA 0.04 0.33 0.80 -0.75 4.63 5.04 1nkfA13 ASP 5 HB2 0.06 0.02 0.08 -0.04 2.71 2.83 1nkfA13 ASP 5 HB3 0.02 0.11 0.02 -0.04 2.70 2.81 1nkfA13 GLY 6 H 0.06 -0.01 -0.15 -0.55 8.43 7.79 1nkfA13 GLY 6 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 1nkfA13 GLY 6 HA3 0.11 0.18 0.44 -0.51 4.01 4.23 1nkfA13 TYR 7 H 0.18 -0.10 -0.49 -0.55 8.29 7.34 1nkfA13 TYR 7 HA 0.00 0.23 0.89 -0.75 4.56 4.92 1nkfA13 TYR 7 HB2 0.00 -0.02 -0.06 -0.04 3.06 2.94 1nkfA13 TYR 7 HB3 0.00 -0.03 -0.13 -0.04 2.98 2.78 1nkfA13 TYR 7 HD2 0.00 0.01 -0.28 -0.04 7.15 6.84 1nkfA13 TYR 7 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1nkfA13 ILE 8 H -0.04 0.29 0.09 -0.55 8.25 8.04 1nkfA13 ILE 8 HA 0.04 0.02 0.92 -0.75 4.18 4.40 1nkfA13 ILE 8 HB -0.02 0.07 0.14 -0.04 1.89 2.04 1nkfA13 ILE 8 HG12 -0.00 0.10 -0.04 -0.04 1.49 1.50 1nkfA13 ILE 8 HG13 0.01 -0.16 -0.09 -0.04 1.21 0.94 1nkfA13 ILE 8 HG23 0.00 0.05 -0.14 -0.04 0.93 0.80 1nkfA13 ILE 8 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.64 1nkfA13 SER 9 H 0.04 0.07 0.13 -0.55 8.46 8.15 1nkfA13 SER 9 HA 0.04 0.23 0.56 -0.75 4.49 4.57 1nkfA13 SER 9 HB2 0.02 -0.08 0.06 -0.04 3.95 3.91 1nkfA13 SER 9 HB3 0.03 -0.04 0.17 -0.04 3.93 4.05 1nkfA13 ALA 10 H 0.02 0.19 0.16 -0.55 8.40 8.22 1nkfA13 ALA 10 HA 0.01 0.17 0.42 -0.75 4.34 4.18 1nkfA13 ALA 10 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 1nkfA13 ALA 11 H 0.01 0.14 0.05 -0.55 8.40 8.06 1nkfA13 ALA 11 HA 0.01 0.12 0.34 -0.75 4.34 4.05 1nkfA13 ALA 11 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1nkfA13 GLU 12 H 0.01 -0.11 -1.07 -0.55 8.60 6.88 1nkfA13 GLU 12 HA 0.01 0.14 0.46 -0.75 4.29 4.15 1nkfA13 GLU 12 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1nkfA13 GLU 12 HB3 0.02 0.05 0.15 -0.04 1.99 2.17 1nkfA13 GLU 12 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1nkfA13 GLU 12 HG3 0.01 0.12 0.06 -0.04 2.34 2.49 1nkfA13 ALA 13 H 0.01 0.88 0.04 -0.55 8.40 8.79 1nkfA13 ALA 13 HA -0.00 -0.07 0.34 -0.75 4.34 3.86 1nkfA13 ALA 13 HB3 -0.00 0.07 0.07 -0.04 1.41 1.50 1nkfA13 ALA 14 H 0.00 0.30 -0.60 -0.55 8.40 7.55 1nkfA13 ALA 14 HA 0.00 0.01 0.29 -0.75 4.34 3.88 1nkfA13 ALA 14 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 1nkfA13 ALA 15 H 0.00 0.54 -0.34 -0.55 8.40 8.05 1nkfA13 ALA 15 HA 0.00 0.10 0.69 -0.75 4.34 4.37 1nkfA13 ALA 15 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1nkfA13 GLN 16 H 0.00 0.33 -0.13 -0.55 8.47 8.13 1nkfA13 GLN 16 HA 0.00 0.11 0.33 -0.75 4.36 4.05 1nkfA13 GLN 16 HB2 -0.00 0.02 0.07 -0.04 2.15 2.19 1nkfA13 GLN 16 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 1nkfA13 GLN 16 HG2 0.00 0.06 -0.81 -0.04 2.40 1.61 1nkfA13 GLN 16 HG3 0.01 -0.20 -0.13 -0.04 2.39 2.03 1nkfA13 GLN 16 HE21 0.01 0.63 0.12 -0.04 6.97 7.69 1nkfA13 GLN 16 HE22 0.01 0.03 -0.12 -0.04 7.69 7.57