============================================================================= 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 27.406 71.909 60.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA17 ASP 1 H -0.00 0.00 -0.02 -0.55 8.40 7.83 1nkfA17 ASP 1 HA 0.00 -0.13 0.07 -0.75 4.63 3.82 1nkfA17 ASP 1 HB2 -0.03 0.11 -0.11 -0.04 2.71 2.64 1nkfA17 ASP 1 HB3 -0.02 0.08 -0.20 -0.04 2.70 2.52 1nkfA17 LYS 2 H 0.00 0.01 0.05 -0.55 8.42 7.93 1nkfA17 LYS 2 HA -0.00 0.22 0.43 -0.75 4.32 4.21 1nkfA17 LYS 2 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 1nkfA17 LYS 2 HB3 0.00 -0.15 0.14 -0.04 1.79 1.74 1nkfA17 LYS 2 HG2 -0.00 0.09 -0.01 -0.04 1.46 1.50 1nkfA17 LYS 2 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1nkfA17 LYS 2 HD2 0.00 -0.12 -0.08 -0.04 1.69 1.45 1nkfA17 LYS 2 HD3 -0.00 0.05 -0.18 -0.04 1.68 1.50 1nkfA17 LYS 2 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1nkfA17 LYS 2 HE3 0.00 0.05 -0.03 -0.04 2.99 2.98 1nkfA17 ASP 3 H -0.01 -0.14 0.03 -0.55 8.40 7.73 1nkfA17 ASP 3 HA -0.01 0.29 0.81 -0.75 4.63 4.97 1nkfA17 ASP 3 HB2 -0.01 0.09 -0.00 -0.04 2.71 2.74 1nkfA17 ASP 3 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 1nkfA17 GLY 4 H -0.02 -0.24 -0.02 -0.55 8.43 7.61 1nkfA17 GLY 4 HA2 -0.04 -0.02 0.18 -0.51 4.01 3.61 1nkfA17 GLY 4 HA3 -0.03 0.33 0.84 -0.51 4.01 4.64 1nkfA17 ASP 5 H -0.05 -0.10 0.15 -0.55 8.40 7.85 1nkfA17 ASP 5 HA -0.05 0.27 0.73 -0.75 4.63 4.82 1nkfA17 ASP 5 HB2 -0.03 0.07 0.08 -0.04 2.71 2.79 1nkfA17 ASP 5 HB3 -0.02 0.00 0.04 -0.04 2.70 2.69 1nkfA17 GLY 6 H -0.15 -0.07 -0.01 -0.55 8.43 7.65 1nkfA17 GLY 6 HA2 -0.40 0.08 0.28 -0.51 4.01 3.46 1nkfA17 GLY 6 HA3 -0.65 0.17 0.57 -0.51 4.01 3.59 1nkfA17 TYR 7 H -0.15 0.12 0.09 -0.55 8.29 7.80 1nkfA17 TYR 7 HA 0.00 0.25 0.81 -0.75 4.56 4.87 1nkfA17 TYR 7 HB2 0.00 -0.02 -0.09 -0.04 3.06 2.90 1nkfA17 TYR 7 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 1nkfA17 TYR 7 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.06 1nkfA17 TYR 7 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1nkfA17 ILE 8 H 0.15 0.26 0.16 -0.55 8.25 8.26 1nkfA17 ILE 8 HA 0.05 0.01 0.92 -0.75 4.18 4.40 1nkfA17 ILE 8 HB 0.05 0.06 0.17 -0.04 1.89 2.13 1nkfA17 ILE 8 HG12 0.02 0.15 -0.05 -0.04 1.49 1.57 1nkfA17 ILE 8 HG13 0.02 -0.17 -0.07 -0.04 1.21 0.95 1nkfA17 ILE 8 HG23 0.02 0.06 -0.14 -0.04 0.93 0.83 1nkfA17 ILE 8 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.77 1nkfA17 SER 9 H 0.04 0.06 0.16 -0.55 8.46 8.17 1nkfA17 SER 9 HA 0.03 0.23 0.57 -0.75 4.49 4.58 1nkfA17 SER 9 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 1nkfA17 SER 9 HB3 0.02 -0.06 0.18 -0.04 3.93 4.03 1nkfA17 ALA 10 H 0.01 0.19 0.16 -0.55 8.40 8.21 1nkfA17 ALA 10 HA 0.01 0.18 0.44 -0.75 4.34 4.21 1nkfA17 ALA 10 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 1nkfA17 ALA 11 H 0.01 0.14 0.06 -0.55 8.40 8.06 1nkfA17 ALA 11 HA 0.01 0.12 0.33 -0.75 4.34 4.05 1nkfA17 ALA 11 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1nkfA17 GLU 12 H 0.01 -0.13 -1.17 -0.55 8.60 6.77 1nkfA17 GLU 12 HA 0.01 0.12 0.45 -0.75 4.29 4.12 1nkfA17 GLU 12 HB2 0.02 -0.10 0.09 -0.04 2.09 2.06 1nkfA17 GLU 12 HB3 0.02 0.13 0.14 -0.04 1.99 2.24 1nkfA17 GLU 12 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1nkfA17 GLU 12 HG3 0.01 0.11 0.08 -0.04 2.34 2.49 1nkfA17 ALA 13 H 0.02 0.81 0.07 -0.55 8.40 8.75 1nkfA17 ALA 13 HA 0.01 0.02 0.34 -0.75 4.34 3.97 1nkfA17 ALA 13 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1nkfA17 ALA 14 H 0.01 0.29 -0.64 -0.55 8.40 7.50 1nkfA17 ALA 14 HA 0.01 0.00 0.29 -0.75 4.34 3.88 1nkfA17 ALA 14 HB3 0.00 0.05 0.04 -0.04 1.41 1.47 1nkfA17 ALA 15 H 0.01 0.59 -0.31 -0.55 8.40 8.14 1nkfA17 ALA 15 HA 0.00 0.09 0.68 -0.75 4.34 4.36 1nkfA17 ALA 15 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1nkfA17 GLN 16 H 0.01 0.30 -0.16 -0.55 8.47 8.07 1nkfA17 GLN 16 HA 0.01 0.16 0.46 -0.75 4.36 4.24 1nkfA17 GLN 16 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1nkfA17 GLN 16 HB3 0.01 0.02 -0.04 -0.04 2.02 1.97 1nkfA17 GLN 16 HG2 0.01 0.02 -0.67 -0.04 2.40 1.71 1nkfA17 GLN 16 HG3 0.01 -0.18 -0.18 -0.04 2.39 2.00 1nkfA17 GLN 16 HE21 0.00 0.08 -0.31 -0.04 6.97 6.70 1nkfA17 GLN 16 HE22 0.00 0.07 -0.34 -0.04 7.69 7.38