============================================================================= 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 27.216 72.166 60.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA16 ASP 1 H -0.01 0.00 0.03 -0.55 8.40 7.87 1nkfA16 ASP 1 HA 0.01 -0.08 0.14 -0.75 4.63 3.95 1nkfA16 ASP 1 HB2 -0.02 0.12 -0.05 -0.04 2.71 2.71 1nkfA16 ASP 1 HB3 -0.02 0.00 0.06 -0.04 2.70 2.71 1nkfA16 LYS 2 H 0.01 0.10 0.09 -0.55 8.42 8.07 1nkfA16 LYS 2 HA 0.00 0.23 0.49 -0.75 4.32 4.29 1nkfA16 LYS 2 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 1nkfA16 LYS 2 HB3 0.01 -0.10 0.08 -0.04 1.79 1.75 1nkfA16 LYS 2 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 1nkfA16 LYS 2 HG3 0.00 0.07 0.08 -0.04 1.46 1.57 1nkfA16 LYS 2 HD2 0.01 0.05 -0.00 -0.04 1.69 1.70 1nkfA16 LYS 2 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1nkfA16 LYS 2 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 1nkfA16 LYS 2 HE3 0.01 0.00 -0.11 -0.04 2.99 2.85 1nkfA16 ASP 3 H 0.01 -0.09 -0.15 -0.55 8.40 7.63 1nkfA16 ASP 3 HA 0.01 0.31 0.81 -0.75 4.63 5.00 1nkfA16 ASP 3 HB2 0.02 -0.12 0.04 -0.04 2.71 2.62 1nkfA16 ASP 3 HB3 0.01 0.09 0.09 -0.04 2.70 2.84 1nkfA16 GLY 4 H -0.01 0.04 -0.44 -0.55 8.43 7.47 1nkfA16 GLY 4 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 1nkfA16 GLY 4 HA3 -0.02 0.16 0.31 -0.51 4.01 3.95 1nkfA16 ASP 5 H -0.02 -0.13 -0.34 -0.55 8.40 7.37 1nkfA16 ASP 5 HA -0.03 0.28 0.68 -0.75 4.63 4.81 1nkfA16 ASP 5 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 1nkfA16 ASP 5 HB3 0.02 0.07 -0.04 -0.04 2.70 2.71 1nkfA16 GLY 6 H -0.09 -0.08 -0.09 -0.55 8.43 7.62 1nkfA16 GLY 6 HA2 -0.20 0.02 0.23 -0.51 4.01 3.55 1nkfA16 GLY 6 HA3 -0.43 0.28 0.79 -0.51 4.01 4.15 1nkfA16 TYR 7 H -0.06 -0.01 -0.10 -0.55 8.29 7.56 1nkfA16 TYR 7 HA 0.00 0.24 0.90 -0.75 4.56 4.94 1nkfA16 TYR 7 HB2 0.00 -0.05 -0.03 -0.04 3.06 2.93 1nkfA16 TYR 7 HB3 0.00 0.02 -0.08 -0.04 2.98 2.88 1nkfA16 TYR 7 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.04 1nkfA16 TYR 7 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1nkfA16 ILE 8 H 0.13 0.29 0.10 -0.55 8.25 8.22 1nkfA16 ILE 8 HA 0.05 0.03 0.96 -0.75 4.18 4.47 1nkfA16 ILE 8 HB 0.04 0.07 0.15 -0.04 1.89 2.11 1nkfA16 ILE 8 HG12 0.02 0.09 -0.05 -0.04 1.49 1.51 1nkfA16 ILE 8 HG13 0.02 -0.14 -0.09 -0.04 1.21 0.97 1nkfA16 ILE 8 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 1nkfA16 ILE 8 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.68 1nkfA16 SER 9 H 0.04 0.09 0.13 -0.55 8.46 8.17 1nkfA16 SER 9 HA 0.02 0.21 0.51 -0.75 4.49 4.47 1nkfA16 SER 9 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 1nkfA16 SER 9 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 1nkfA16 ALA 10 H 0.01 0.20 0.16 -0.55 8.40 8.21 1nkfA16 ALA 10 HA 0.01 0.16 0.41 -0.75 4.34 4.16 1nkfA16 ALA 10 HB3 0.00 0.05 0.16 -0.04 1.41 1.58 1nkfA16 ALA 11 H 0.01 0.14 0.03 -0.55 8.40 8.04 1nkfA16 ALA 11 HA 0.01 0.12 0.32 -0.75 4.34 4.03 1nkfA16 ALA 11 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1nkfA16 GLU 12 H 0.01 -0.13 -1.13 -0.55 8.60 6.80 1nkfA16 GLU 12 HA 0.01 0.12 0.44 -0.75 4.29 4.11 1nkfA16 GLU 12 HB2 0.02 -0.10 0.08 -0.04 2.09 2.05 1nkfA16 GLU 12 HB3 0.02 0.08 0.13 -0.04 1.99 2.18 1nkfA16 GLU 12 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1nkfA16 GLU 12 HG3 0.01 0.13 0.06 -0.04 2.34 2.50 1nkfA16 ALA 13 H 0.02 1.03 0.10 -0.55 8.40 8.99 1nkfA16 ALA 13 HA 0.01 -0.09 0.35 -0.75 4.34 3.86 1nkfA16 ALA 13 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1nkfA16 ALA 14 H 0.01 0.42 -0.54 -0.55 8.40 7.74 1nkfA16 ALA 14 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 1nkfA16 ALA 14 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1nkfA16 ALA 15 H 0.01 0.49 -0.33 -0.55 8.40 8.02 1nkfA16 ALA 15 HA 0.00 0.09 0.68 -0.75 4.34 4.36 1nkfA16 ALA 15 HB3 0.00 -0.03 0.10 -0.04 1.41 1.44 1nkfA16 GLN 16 H 0.01 0.27 -0.19 -0.55 8.47 8.00 1nkfA16 GLN 16 HA 0.00 0.16 0.55 -0.75 4.36 4.32 1nkfA16 GLN 16 HB2 0.01 -0.02 0.05 -0.04 2.15 2.14 1nkfA16 GLN 16 HB3 0.00 0.00 -0.01 -0.04 2.02 1.98 1nkfA16 GLN 16 HG2 0.01 0.02 -0.79 -0.04 2.40 1.60 1nkfA16 GLN 16 HG3 0.01 -0.23 -0.13 -0.04 2.39 2.00 1nkfA16 GLN 16 HE21 0.00 0.07 -0.34 -0.04 6.97 6.66 1nkfA16 GLN 16 HE22 0.00 0.05 -0.21 -0.04 7.69 7.49