============================================================================= 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 22.641 71.272 60.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA11 ASP 1 H -0.02 0.00 -0.00 -0.55 8.40 7.84 1nkfA11 ASP 1 HA -0.06 -0.13 0.11 -0.75 4.63 3.81 1nkfA11 ASP 1 HB2 -0.03 0.11 -0.08 -0.04 2.71 2.67 1nkfA11 ASP 1 HB3 -0.04 0.07 -0.10 -0.04 2.70 2.59 1nkfA11 LYS 2 H -0.07 0.02 0.08 -0.55 8.42 7.89 1nkfA11 LYS 2 HA -0.03 0.22 0.46 -0.75 4.32 4.22 1nkfA11 LYS 2 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.87 1nkfA11 LYS 2 HB3 -0.05 -0.10 0.13 -0.04 1.79 1.72 1nkfA11 LYS 2 HG2 -0.02 0.09 0.03 -0.04 1.46 1.52 1nkfA11 LYS 2 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1nkfA11 LYS 2 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1nkfA11 LYS 2 HD3 -0.03 0.01 -0.38 -0.04 1.68 1.24 1nkfA11 LYS 2 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 1nkfA11 LYS 2 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 1nkfA11 ASP 3 H -0.07 -0.05 0.06 -0.55 8.40 7.80 1nkfA11 ASP 3 HA -0.03 0.27 0.69 -0.75 4.63 4.81 1nkfA11 ASP 3 HB2 -0.05 -0.06 0.04 -0.04 2.71 2.60 1nkfA11 ASP 3 HB3 -0.05 -0.03 -0.11 -0.04 2.70 2.47 1nkfA11 GLY 4 H -0.06 -0.18 -0.31 -0.55 8.43 7.33 1nkfA11 GLY 4 HA2 -0.04 -0.04 0.16 -0.51 4.01 3.58 1nkfA11 GLY 4 HA3 -0.03 0.24 0.46 -0.51 4.01 4.17 1nkfA11 ASP 5 H -0.09 -0.10 0.04 -0.55 8.40 7.70 1nkfA11 ASP 5 HA -0.02 0.28 0.70 -0.75 4.63 4.83 1nkfA11 ASP 5 HB2 -0.04 0.06 0.02 -0.04 2.71 2.71 1nkfA11 ASP 5 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.60 1nkfA11 GLY 6 H -0.08 -0.07 0.07 -0.55 8.43 7.80 1nkfA11 GLY 6 HA2 0.04 0.09 0.28 -0.51 4.01 3.91 1nkfA11 GLY 6 HA3 0.10 0.14 0.45 -0.51 4.01 4.19 1nkfA11 TYR 7 H -0.19 0.07 0.17 -0.55 8.29 7.79 1nkfA11 TYR 7 HA 0.00 0.24 0.75 -0.75 4.56 4.80 1nkfA11 TYR 7 HB2 0.00 0.03 0.11 -0.04 3.06 3.16 1nkfA11 TYR 7 HB3 0.00 0.09 -0.21 -0.04 2.98 2.82 1nkfA11 TYR 7 HD2 0.00 0.12 -0.28 -0.04 7.15 6.94 1nkfA11 TYR 7 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.65 1nkfA11 ILE 8 H 0.19 0.26 0.16 -0.55 8.25 8.31 1nkfA11 ILE 8 HA -0.15 0.01 0.96 -0.75 4.18 4.25 1nkfA11 ILE 8 HB 0.05 0.06 0.18 -0.04 1.89 2.13 1nkfA11 ILE 8 HG12 -0.01 0.14 -0.03 -0.04 1.49 1.54 1nkfA11 ILE 8 HG13 -0.05 -0.16 -0.08 -0.04 1.21 0.88 1nkfA11 ILE 8 HG23 0.01 0.05 -0.13 -0.04 0.93 0.82 1nkfA11 ILE 8 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1nkfA11 SER 9 H -0.10 0.06 0.16 -0.55 8.46 8.04 1nkfA11 SER 9 HA 0.25 0.24 0.60 -0.75 4.49 4.82 1nkfA11 SER 9 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 1nkfA11 SER 9 HB3 0.10 -0.04 0.18 -0.04 3.93 4.12 1nkfA11 ALA 10 H 0.07 0.19 0.16 -0.55 8.40 8.27 1nkfA11 ALA 10 HA 0.03 0.18 0.43 -0.75 4.34 4.23 1nkfA11 ALA 10 HB3 0.03 0.04 0.17 -0.04 1.41 1.60 1nkfA11 ALA 11 H 0.02 0.15 0.07 -0.55 8.40 8.09 1nkfA11 ALA 11 HA 0.01 0.12 0.32 -0.75 4.34 4.03 1nkfA11 ALA 11 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1nkfA11 GLU 12 H 0.01 -0.15 -1.16 -0.55 8.60 6.76 1nkfA11 GLU 12 HA -0.02 0.12 0.45 -0.75 4.29 4.09 1nkfA11 GLU 12 HB2 -0.04 -0.08 0.08 -0.04 2.09 2.02 1nkfA11 GLU 12 HB3 -0.03 0.10 0.17 -0.04 1.99 2.19 1nkfA11 GLU 12 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 1nkfA11 GLU 12 HG3 -0.05 0.11 0.09 -0.04 2.34 2.44 1nkfA11 ALA 13 H 0.01 0.98 0.12 -0.55 8.40 8.96 1nkfA11 ALA 13 HA 0.00 0.00 0.37 -0.75 4.34 3.96 1nkfA11 ALA 13 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 1nkfA11 ALA 14 H 0.01 0.46 -0.48 -0.55 8.40 7.84 1nkfA11 ALA 14 HA 0.00 -0.01 0.28 -0.75 4.34 3.86 1nkfA11 ALA 14 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1nkfA11 ALA 15 H -0.00 0.51 -0.47 -0.55 8.40 7.90 1nkfA11 ALA 15 HA -0.00 0.08 0.68 -0.75 4.34 4.34 1nkfA11 ALA 15 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1nkfA11 GLN 16 H -0.01 0.28 -0.06 -0.55 8.47 8.14 1nkfA11 GLN 16 HA -0.01 0.15 0.47 -0.75 4.36 4.21 1nkfA11 GLN 16 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1nkfA11 GLN 16 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1nkfA11 GLN 16 HG2 -0.01 0.03 -0.73 -0.04 2.40 1.65 1nkfA11 GLN 16 HG3 -0.03 -0.20 -0.15 -0.04 2.39 1.97 1nkfA11 GLN 16 HE21 -0.02 0.06 -0.31 -0.04 6.97 6.67 1nkfA11 GLN 16 HE22 -0.02 0.06 -0.26 -0.04 7.69 7.44