============================================================================= 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 27.345 72.012 60.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA9 ASP 1 H -0.01 0.00 0.01 -0.55 8.40 7.86 1nkfA9 ASP 1 HA 0.01 -0.09 0.11 -0.75 4.63 3.91 1nkfA9 ASP 1 HB2 -0.00 0.11 -0.14 -0.04 2.71 2.63 1nkfA9 ASP 1 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 1nkfA9 LYS 2 H 0.02 0.09 0.09 -0.55 8.42 8.07 1nkfA9 LYS 2 HA 0.01 0.24 0.53 -0.75 4.32 4.34 1nkfA9 LYS 2 HB2 0.01 0.08 0.06 -0.04 1.87 1.98 1nkfA9 LYS 2 HB3 0.01 -0.11 0.11 -0.04 1.79 1.76 1nkfA9 LYS 2 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 1nkfA9 LYS 2 HG3 0.01 0.06 0.10 -0.04 1.46 1.58 1nkfA9 LYS 2 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1nkfA9 LYS 2 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1nkfA9 LYS 2 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1nkfA9 LYS 2 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1nkfA9 ASP 3 H 0.03 -0.03 -0.08 -0.55 8.40 7.77 1nkfA9 ASP 3 HA 0.02 0.27 0.68 -0.75 4.63 4.84 1nkfA9 ASP 3 HB2 0.04 -0.10 0.07 -0.04 2.71 2.67 1nkfA9 ASP 3 HB3 0.02 0.09 0.11 -0.04 2.70 2.89 1nkfA9 GLY 4 H 0.02 0.12 -0.66 -0.55 8.43 7.37 1nkfA9 GLY 4 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1nkfA9 GLY 4 HA3 0.02 0.14 0.29 -0.51 4.01 3.95 1nkfA9 ASP 5 H 0.05 -0.14 -0.47 -0.55 8.40 7.30 1nkfA9 ASP 5 HA 0.07 0.28 0.73 -0.75 4.63 4.95 1nkfA9 ASP 5 HB2 0.10 0.05 0.07 -0.04 2.71 2.89 1nkfA9 ASP 5 HB3 0.06 0.11 -0.05 -0.04 2.70 2.78 1nkfA9 GLY 6 H 0.05 -0.07 -0.10 -0.55 8.43 7.77 1nkfA9 GLY 6 HA2 -0.06 0.02 0.24 -0.51 4.01 3.70 1nkfA9 GLY 6 HA3 -0.08 0.28 0.75 -0.51 4.01 4.45 1nkfA9 TYR 7 H 0.22 0.00 -0.22 -0.55 8.29 7.74 1nkfA9 TYR 7 HA 0.00 0.25 0.93 -0.75 4.56 4.99 1nkfA9 TYR 7 HB2 0.00 -0.05 -0.01 -0.04 3.06 2.95 1nkfA9 TYR 7 HB3 0.00 0.03 -0.09 -0.04 2.98 2.88 1nkfA9 TYR 7 HD2 0.00 -0.03 -0.21 -0.04 7.15 6.87 1nkfA9 TYR 7 HE2 0.00 0.05 -0.04 -0.04 6.85 6.81 1nkfA9 ILE 8 H 0.05 0.29 0.12 -0.55 8.25 8.16 1nkfA9 ILE 8 HA 0.05 0.01 0.91 -0.75 4.18 4.39 1nkfA9 ILE 8 HB 0.01 0.08 0.15 -0.04 1.89 2.09 1nkfA9 ILE 8 HG12 0.01 0.05 -0.05 -0.04 1.49 1.46 1nkfA9 ILE 8 HG13 0.02 -0.13 -0.21 -0.04 1.21 0.84 1nkfA9 ILE 8 HG23 0.01 0.06 -0.14 -0.04 0.93 0.82 1nkfA9 ILE 8 HD13 -0.02 0.04 -0.09 -0.04 0.88 0.77 1nkfA9 SER 9 H 0.04 0.06 0.13 -0.55 8.46 8.15 1nkfA9 SER 9 HA 0.04 0.23 0.51 -0.75 4.49 4.52 1nkfA9 SER 9 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 1nkfA9 SER 9 HB3 0.02 -0.04 0.19 -0.04 3.93 4.06 1nkfA9 ALA 10 H 0.02 0.19 0.16 -0.55 8.40 8.22 1nkfA9 ALA 10 HA 0.01 0.18 0.45 -0.75 4.34 4.22 1nkfA9 ALA 10 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 1nkfA9 ALA 11 H 0.01 0.13 0.04 -0.55 8.40 8.03 1nkfA9 ALA 11 HA 0.01 0.15 0.39 -0.75 4.34 4.13 1nkfA9 ALA 11 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1nkfA9 GLU 12 H 0.01 -0.09 -0.88 -0.55 8.60 7.10 1nkfA9 GLU 12 HA 0.01 0.16 0.44 -0.75 4.29 4.14 1nkfA9 GLU 12 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1nkfA9 GLU 12 HB3 0.02 0.06 0.13 -0.04 1.99 2.16 1nkfA9 GLU 12 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 1nkfA9 GLU 12 HG3 0.01 0.13 0.07 -0.04 2.34 2.52 1nkfA9 ALA 13 H 0.01 0.70 -0.07 -0.55 8.40 8.49 1nkfA9 ALA 13 HA 0.01 -0.07 0.34 -0.75 4.34 3.87 1nkfA9 ALA 13 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 1nkfA9 ALA 14 H 0.01 0.26 -0.55 -0.55 8.40 7.57 1nkfA9 ALA 14 HA 0.00 0.01 0.28 -0.75 4.34 3.88 1nkfA9 ALA 14 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1nkfA9 ALA 15 H 0.01 0.39 -0.51 -0.55 8.40 7.73 1nkfA9 ALA 15 HA 0.00 0.10 0.69 -0.75 4.34 4.38 1nkfA9 ALA 15 HB3 0.00 -0.02 0.08 -0.04 1.41 1.43 1nkfA9 GLN 16 H 0.01 0.45 0.03 -0.55 8.47 8.41 1nkfA9 GLN 16 HA 0.00 0.07 0.25 -0.75 4.36 3.93 1nkfA9 GLN 16 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 1nkfA9 GLN 16 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 1nkfA9 GLN 16 HG2 0.01 0.03 -0.68 -0.04 2.40 1.72 1nkfA9 GLN 16 HG3 0.01 -0.22 -0.09 -0.04 2.39 2.05 1nkfA9 GLN 16 HE21 0.01 0.36 0.18 -0.04 6.97 7.47 1nkfA9 GLN 16 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64