============================================================================= 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 27.375 71.954 60.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA4 ASP 1 H -0.01 0.00 0.02 -0.55 8.40 7.86 1nkfA4 ASP 1 HA 0.01 -0.08 0.14 -0.75 4.63 3.94 1nkfA4 ASP 1 HB2 -0.02 0.11 -0.05 -0.04 2.71 2.71 1nkfA4 ASP 1 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 1nkfA4 LYS 2 H 0.01 0.10 0.09 -0.55 8.42 8.06 1nkfA4 LYS 2 HA 0.01 0.23 0.47 -0.75 4.32 4.27 1nkfA4 LYS 2 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 1nkfA4 LYS 2 HB3 0.01 -0.05 0.02 -0.04 1.79 1.74 1nkfA4 LYS 2 HG2 0.01 0.04 0.09 -0.04 1.46 1.55 1nkfA4 LYS 2 HG3 0.01 0.08 0.04 -0.04 1.46 1.54 1nkfA4 LYS 2 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1nkfA4 LYS 2 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 1nkfA4 LYS 2 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1nkfA4 LYS 2 HE3 0.00 0.04 0.01 -0.04 2.99 3.01 1nkfA4 ASP 3 H 0.02 -0.10 -0.18 -0.55 8.40 7.60 1nkfA4 ASP 3 HA 0.01 0.31 0.81 -0.75 4.63 5.01 1nkfA4 ASP 3 HB2 0.03 -0.12 0.04 -0.04 2.71 2.62 1nkfA4 ASP 3 HB3 0.02 0.09 0.08 -0.04 2.70 2.84 1nkfA4 GLY 4 H 0.01 0.03 -0.42 -0.55 8.43 7.50 1nkfA4 GLY 4 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 1nkfA4 GLY 4 HA3 0.00 0.17 0.34 -0.51 4.01 4.01 1nkfA4 ASP 5 H 0.03 -0.14 -0.26 -0.55 8.40 7.48 1nkfA4 ASP 5 HA 0.04 0.28 0.68 -0.75 4.63 4.88 1nkfA4 ASP 5 HB2 0.11 0.07 0.04 -0.04 2.71 2.89 1nkfA4 ASP 5 HB3 0.06 0.06 -0.05 -0.04 2.70 2.72 1nkfA4 GLY 6 H -0.01 -0.11 -0.03 -0.55 8.43 7.74 1nkfA4 GLY 6 HA2 -0.15 0.02 0.23 -0.51 4.01 3.60 1nkfA4 GLY 6 HA3 -0.24 0.30 0.82 -0.51 4.01 4.37 1nkfA4 TYR 7 H 0.08 -0.03 -0.04 -0.55 8.29 7.75 1nkfA4 TYR 7 HA 0.00 0.23 0.88 -0.75 4.56 4.92 1nkfA4 TYR 7 HB2 0.00 -0.06 -0.03 -0.04 3.06 2.93 1nkfA4 TYR 7 HB3 0.00 0.03 -0.08 -0.04 2.98 2.89 1nkfA4 TYR 7 HD2 0.00 -0.03 -0.16 -0.04 7.15 6.92 1nkfA4 TYR 7 HE2 0.00 0.02 -0.05 -0.04 6.85 6.79 1nkfA4 ILE 8 H 0.08 0.28 0.12 -0.55 8.25 8.18 1nkfA4 ILE 8 HA 0.05 0.02 0.93 -0.75 4.18 4.42 1nkfA4 ILE 8 HB 0.02 0.07 0.16 -0.04 1.89 2.11 1nkfA4 ILE 8 HG12 0.01 0.06 -0.04 -0.04 1.49 1.48 1nkfA4 ILE 8 HG13 0.01 -0.13 -0.17 -0.04 1.21 0.88 1nkfA4 ILE 8 HG23 0.02 0.06 -0.12 -0.04 0.93 0.85 1nkfA4 ILE 8 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.77 1nkfA4 SER 9 H 0.04 0.07 0.14 -0.55 8.46 8.16 1nkfA4 SER 9 HA 0.03 0.24 0.55 -0.75 4.49 4.55 1nkfA4 SER 9 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 1nkfA4 SER 9 HB3 0.01 -0.06 0.18 -0.04 3.93 4.03 1nkfA4 ALA 10 H 0.01 0.19 0.16 -0.55 8.40 8.22 1nkfA4 ALA 10 HA 0.01 0.17 0.45 -0.75 4.34 4.22 1nkfA4 ALA 10 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 1nkfA4 ALA 11 H 0.01 0.14 0.05 -0.55 8.40 8.06 1nkfA4 ALA 11 HA 0.01 0.13 0.35 -0.75 4.34 4.07 1nkfA4 ALA 11 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1nkfA4 GLU 12 H 0.01 -0.11 -1.17 -0.55 8.60 6.79 1nkfA4 GLU 12 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1nkfA4 GLU 12 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1nkfA4 GLU 12 HB3 0.02 0.08 0.13 -0.04 1.99 2.19 1nkfA4 GLU 12 HG2 0.02 -0.03 0.03 -0.04 2.34 2.31 1nkfA4 GLU 12 HG3 0.01 0.13 0.06 -0.04 2.34 2.51 1nkfA4 ALA 13 H 0.01 0.74 0.03 -0.55 8.40 8.64 1nkfA4 ALA 13 HA 0.01 -0.07 0.35 -0.75 4.34 3.87 1nkfA4 ALA 13 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1nkfA4 ALA 14 H 0.01 0.28 -0.59 -0.55 8.40 7.55 1nkfA4 ALA 14 HA 0.00 0.01 0.29 -0.75 4.34 3.89 1nkfA4 ALA 14 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1nkfA4 ALA 15 H 0.01 0.43 -0.35 -0.55 8.40 7.94 1nkfA4 ALA 15 HA 0.00 0.10 0.69 -0.75 4.34 4.38 1nkfA4 ALA 15 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1nkfA4 GLN 16 H 0.01 0.33 -0.12 -0.55 8.47 8.14 1nkfA4 GLN 16 HA 0.00 0.12 0.37 -0.75 4.36 4.10 1nkfA4 GLN 16 HB2 0.00 -0.01 0.05 -0.04 2.15 2.16 1nkfA4 GLN 16 HB3 0.00 0.01 -0.01 -0.04 2.02 1.97 1nkfA4 GLN 16 HG2 0.01 -0.02 -0.78 -0.04 2.40 1.57 1nkfA4 GLN 16 HG3 0.01 -0.23 -0.11 -0.04 2.39 2.02 1nkfA4 GLN 16 HE21 0.00 0.07 -0.28 -0.04 6.97 6.73 1nkfA4 GLN 16 HE22 0.00 0.06 -0.27 -0.04 7.69 7.44