============================================================================= 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 26.895 71.942 62.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA12 ASP 1 H -0.01 0.00 0.02 -0.55 8.40 7.86 1nkfA12 ASP 1 HA 0.01 -0.08 0.11 -0.75 4.63 3.92 1nkfA12 ASP 1 HB2 -0.01 0.12 -0.09 -0.04 2.71 2.69 1nkfA12 ASP 1 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 1nkfA12 LYS 2 H 0.02 0.11 0.01 -0.55 8.42 8.00 1nkfA12 LYS 2 HA 0.01 0.27 0.70 -0.75 4.32 4.55 1nkfA12 LYS 2 HB2 0.01 0.07 -0.04 -0.04 1.87 1.87 1nkfA12 LYS 2 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 1nkfA12 LYS 2 HG2 0.01 -0.03 0.14 -0.04 1.46 1.54 1nkfA12 LYS 2 HG3 0.01 0.04 0.13 -0.04 1.46 1.60 1nkfA12 LYS 2 HD2 0.00 0.05 -0.02 -0.04 1.69 1.69 1nkfA12 LYS 2 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1nkfA12 LYS 2 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1nkfA12 LYS 2 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 1nkfA12 ASP 3 H 0.01 -0.13 -0.51 -0.55 8.40 7.23 1nkfA12 ASP 3 HA 0.01 0.28 0.82 -0.75 4.63 4.99 1nkfA12 ASP 3 HB2 0.02 0.02 -0.14 -0.04 2.71 2.56 1nkfA12 ASP 3 HB3 0.03 -0.20 0.07 -0.04 2.70 2.55 1nkfA12 GLY 4 H 0.01 -0.16 0.09 -0.55 8.43 7.82 1nkfA12 GLY 4 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 1nkfA12 GLY 4 HA3 0.00 0.32 0.86 -0.51 4.01 4.68 1nkfA12 ASP 5 H 0.02 -0.13 0.12 -0.55 8.40 7.86 1nkfA12 ASP 5 HA 0.02 0.30 0.79 -0.75 4.63 4.99 1nkfA12 ASP 5 HB2 0.08 0.07 0.08 -0.04 2.71 2.90 1nkfA12 ASP 5 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 1nkfA12 GLY 6 H -0.00 -0.11 0.02 -0.55 8.43 7.79 1nkfA12 GLY 6 HA2 -0.08 0.02 0.28 -0.51 4.01 3.71 1nkfA12 GLY 6 HA3 -0.12 0.26 0.69 -0.51 4.01 4.33 1nkfA12 TYR 7 H 0.08 -0.03 -0.22 -0.55 8.29 7.57 1nkfA12 TYR 7 HA 0.00 0.25 0.92 -0.75 4.56 4.97 1nkfA12 TYR 7 HB2 0.00 -0.02 -0.09 -0.04 3.06 2.91 1nkfA12 TYR 7 HB3 0.00 0.00 -0.17 -0.04 2.98 2.77 1nkfA12 TYR 7 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.06 1nkfA12 TYR 7 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1nkfA12 ILE 8 H 0.21 0.27 0.12 -0.55 8.25 8.30 1nkfA12 ILE 8 HA 0.06 0.02 0.88 -0.75 4.18 4.38 1nkfA12 ILE 8 HB 0.06 0.07 0.16 -0.04 1.89 2.14 1nkfA12 ILE 8 HG12 0.02 0.07 -0.04 -0.04 1.49 1.49 1nkfA12 ILE 8 HG13 0.03 -0.14 -0.17 -0.04 1.21 0.89 1nkfA12 ILE 8 HG23 0.03 0.06 -0.13 -0.04 0.93 0.85 1nkfA12 ILE 8 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 1nkfA12 SER 9 H 0.04 0.08 0.12 -0.55 8.46 8.15 1nkfA12 SER 9 HA 0.01 0.21 0.48 -0.75 4.49 4.44 1nkfA12 SER 9 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 1nkfA12 SER 9 HB3 0.00 -0.04 0.17 -0.04 3.93 4.02 1nkfA12 ALA 10 H 0.00 0.18 0.16 -0.55 8.40 8.19 1nkfA12 ALA 10 HA 0.01 0.17 0.44 -0.75 4.34 4.20 1nkfA12 ALA 10 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1nkfA12 ALA 11 H 0.00 0.12 0.04 -0.55 8.40 8.01 1nkfA12 ALA 11 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1nkfA12 ALA 11 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1nkfA12 GLU 12 H 0.01 -0.10 -0.93 -0.55 8.60 7.03 1nkfA12 GLU 12 HA 0.01 0.14 0.41 -0.75 4.29 4.10 1nkfA12 GLU 12 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 1nkfA12 GLU 12 HB3 0.02 0.06 0.10 -0.04 1.99 2.14 1nkfA12 GLU 12 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.25 1nkfA12 GLU 12 HG3 0.01 0.15 0.02 -0.04 2.34 2.48 1nkfA12 ALA 13 H 0.02 0.71 -0.06 -0.55 8.40 8.53 1nkfA12 ALA 13 HA 0.02 -0.09 0.33 -0.75 4.34 3.85 1nkfA12 ALA 13 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1nkfA12 ALA 14 H 0.01 0.22 -0.67 -0.55 8.40 7.41 1nkfA12 ALA 14 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 1nkfA12 ALA 14 HB3 0.01 0.00 0.06 -0.04 1.41 1.43 1nkfA12 ALA 15 H 0.01 0.49 -0.35 -0.55 8.40 8.00 1nkfA12 ALA 15 HA 0.00 0.08 0.69 -0.75 4.34 4.36 1nkfA12 ALA 15 HB3 0.01 -0.03 0.08 -0.04 1.41 1.42 1nkfA12 GLN 16 H 0.01 0.24 -0.12 -0.55 8.47 8.05 1nkfA12 GLN 16 HA 0.01 0.13 0.42 -0.75 4.36 4.16 1nkfA12 GLN 16 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1nkfA12 GLN 16 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 1nkfA12 GLN 16 HG2 0.01 0.05 -0.81 -0.04 2.40 1.62 1nkfA12 GLN 16 HG3 0.02 -0.22 -0.14 -0.04 2.39 2.00 1nkfA12 GLN 16 HE21 0.01 0.06 -0.29 -0.04 6.97 6.71 1nkfA12 GLN 16 HE22 0.01 0.07 -0.23 -0.04 7.69 7.50