============================================================================= 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 22.735 71.118 62.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA30 ASP 1 H -0.02 0.00 0.03 -0.55 8.40 7.86 1nkfA30 ASP 1 HA -0.05 -0.09 0.10 -0.75 4.63 3.83 1nkfA30 ASP 1 HB2 -0.02 0.15 -0.18 -0.04 2.71 2.62 1nkfA30 ASP 1 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1nkfA30 LYS 2 H -0.03 0.08 0.08 -0.55 8.42 8.00 1nkfA30 LYS 2 HA -0.01 0.30 0.80 -0.75 4.32 4.65 1nkfA30 LYS 2 HB2 -0.02 0.09 -0.05 -0.04 1.87 1.85 1nkfA30 LYS 2 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 1nkfA30 LYS 2 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1nkfA30 LYS 2 HG3 -0.01 0.04 0.16 -0.04 1.46 1.61 1nkfA30 LYS 2 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.65 1nkfA30 LYS 2 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1nkfA30 LYS 2 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1nkfA30 LYS 2 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1nkfA30 ASP 3 H -0.01 -0.07 0.00 -0.55 8.40 7.78 1nkfA30 ASP 3 HA 0.01 0.27 0.71 -0.75 4.63 4.87 1nkfA30 ASP 3 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 1nkfA30 ASP 3 HB3 0.03 -0.10 0.02 -0.04 2.70 2.61 1nkfA30 GLY 4 H 0.00 -0.01 -0.34 -0.55 8.43 7.53 1nkfA30 GLY 4 HA2 0.01 0.06 0.18 -0.51 4.01 3.75 1nkfA30 GLY 4 HA3 0.01 0.19 0.41 -0.51 4.01 4.11 1nkfA30 ASP 5 H 0.03 -0.19 -0.15 -0.55 8.40 7.53 1nkfA30 ASP 5 HA 0.03 0.31 0.87 -0.75 4.63 5.09 1nkfA30 ASP 5 HB2 0.05 0.05 0.04 -0.04 2.71 2.82 1nkfA30 ASP 5 HB3 0.04 0.10 -0.13 -0.04 2.70 2.67 1nkfA30 GLY 6 H 0.03 -0.12 0.03 -0.55 8.43 7.83 1nkfA30 GLY 6 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1nkfA30 GLY 6 HA3 0.04 0.30 0.84 -0.51 4.01 4.68 1nkfA30 TYR 7 H 0.15 0.07 -0.21 -0.55 8.29 7.74 1nkfA30 TYR 7 HA 0.00 0.22 0.81 -0.75 4.56 4.83 1nkfA30 TYR 7 HB2 0.00 0.09 -0.03 -0.04 3.06 3.08 1nkfA30 TYR 7 HB3 0.00 -0.04 0.02 -0.04 2.98 2.92 1nkfA30 TYR 7 HD2 0.00 -0.01 -0.11 -0.04 7.15 6.99 1nkfA30 TYR 7 HE2 0.00 -0.04 -0.09 -0.04 6.85 6.68 1nkfA30 ILE 8 H -0.63 0.27 0.15 -0.55 8.25 7.49 1nkfA30 ILE 8 HA -0.31 0.01 0.89 -0.75 4.18 4.01 1nkfA30 ILE 8 HB -0.26 0.07 0.17 -0.04 1.89 1.83 1nkfA30 ILE 8 HG12 -0.10 0.08 -0.04 -0.04 1.49 1.39 1nkfA30 ILE 8 HG13 -0.13 -0.15 -0.19 -0.04 1.21 0.70 1nkfA30 ILE 8 HG23 -0.15 0.04 -0.14 -0.04 0.93 0.64 1nkfA30 ILE 8 HD13 -0.09 0.03 -0.03 -0.04 0.88 0.75 1nkfA30 SER 9 H -0.23 0.09 0.14 -0.55 8.46 7.91 1nkfA30 SER 9 HA -0.07 0.22 0.54 -0.75 4.49 4.42 1nkfA30 SER 9 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 1nkfA30 SER 9 HB3 0.08 -0.02 0.15 -0.04 3.93 4.10 1nkfA30 ALA 10 H 0.04 0.20 0.16 -0.55 8.40 8.26 1nkfA30 ALA 10 HA -0.02 0.15 0.41 -0.75 4.34 4.13 1nkfA30 ALA 10 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1nkfA30 ALA 11 H 0.00 0.13 0.01 -0.55 8.40 8.00 1nkfA30 ALA 11 HA -0.01 0.12 0.34 -0.75 4.34 4.04 1nkfA30 ALA 11 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1nkfA30 GLU 12 H -0.03 -0.10 -1.16 -0.55 8.60 6.76 1nkfA30 GLU 12 HA -0.03 0.15 0.48 -0.75 4.29 4.13 1nkfA30 GLU 12 HB2 -0.05 -0.08 0.09 -0.04 2.09 2.01 1nkfA30 GLU 12 HB3 -0.13 0.07 0.15 -0.04 1.99 2.04 1nkfA30 GLU 12 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.22 1nkfA30 GLU 12 HG3 -0.03 0.13 0.03 -0.04 2.34 2.43 1nkfA30 ALA 13 H -0.09 0.91 0.08 -0.55 8.40 8.76 1nkfA30 ALA 13 HA -0.07 -0.03 0.36 -0.75 4.34 3.84 1nkfA30 ALA 13 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1nkfA30 ALA 14 H -0.03 0.36 -0.52 -0.55 8.40 7.67 1nkfA30 ALA 14 HA -0.02 0.00 0.28 -0.75 4.34 3.85 1nkfA30 ALA 14 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 1nkfA30 ALA 15 H -0.03 0.54 -0.48 -0.55 8.40 7.90 1nkfA30 ALA 15 HA -0.01 0.09 0.68 -0.75 4.34 4.34 1nkfA30 ALA 15 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1nkfA30 GLN 16 H -0.03 0.29 -0.08 -0.55 8.47 8.10 1nkfA30 GLN 16 HA -0.02 0.14 0.47 -0.75 4.36 4.19 1nkfA30 GLN 16 HB2 -0.05 -0.02 0.06 -0.04 2.15 2.10 1nkfA30 GLN 16 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 1nkfA30 GLN 16 HG2 -0.06 0.07 -0.70 -0.04 2.40 1.67 1nkfA30 GLN 16 HG3 -0.07 -0.21 -0.14 -0.04 2.39 1.93 1nkfA30 GLN 16 HE21 -0.04 0.06 0.04 -0.04 6.97 6.99 1nkfA30 GLN 16 HE22 -0.02 0.05 -0.11 -0.04 7.69 7.57