============================================================================= 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 27.200 72.120 60.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA18 ASP 1 H -0.00 0.00 0.02 -0.55 8.40 7.87 1nkfA18 ASP 1 HA 0.02 -0.07 0.13 -0.75 4.63 3.95 1nkfA18 ASP 1 HB2 -0.01 0.11 -0.05 -0.04 2.71 2.72 1nkfA18 ASP 1 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1nkfA18 LYS 2 H 0.01 0.09 0.08 -0.55 8.42 8.05 1nkfA18 LYS 2 HA 0.01 0.21 0.45 -0.75 4.32 4.23 1nkfA18 LYS 2 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1nkfA18 LYS 2 HB3 0.01 -0.12 0.14 -0.04 1.79 1.78 1nkfA18 LYS 2 HG2 0.01 0.02 -0.34 -0.04 1.46 1.10 1nkfA18 LYS 2 HG3 0.01 0.07 0.02 -0.04 1.46 1.51 1nkfA18 LYS 2 HD2 0.01 0.06 -0.01 -0.04 1.69 1.70 1nkfA18 LYS 2 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 1nkfA18 LYS 2 HE2 0.01 0.02 -0.09 -0.04 2.99 2.88 1nkfA18 LYS 2 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1nkfA18 ASP 3 H 0.01 -0.03 -0.04 -0.55 8.40 7.80 1nkfA18 ASP 3 HA 0.00 0.26 0.66 -0.75 4.63 4.81 1nkfA18 ASP 3 HB2 0.01 -0.11 0.04 -0.04 2.71 2.61 1nkfA18 ASP 3 HB3 0.01 0.09 0.07 -0.04 2.70 2.82 1nkfA18 GLY 4 H -0.00 -0.03 -0.65 -0.55 8.43 7.20 1nkfA18 GLY 4 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.69 1nkfA18 GLY 4 HA3 -0.01 0.17 0.33 -0.51 4.01 3.99 1nkfA18 ASP 5 H -0.02 -0.10 -0.18 -0.55 8.40 7.56 1nkfA18 ASP 5 HA -0.05 0.30 0.71 -0.75 4.63 4.84 1nkfA18 ASP 5 HB2 -0.00 0.07 0.07 -0.04 2.71 2.80 1nkfA18 ASP 5 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 1nkfA18 GLY 6 H -0.07 -0.08 -0.09 -0.55 8.43 7.64 1nkfA18 GLY 6 HA2 -0.15 0.02 0.23 -0.51 4.01 3.60 1nkfA18 GLY 6 HA3 -0.35 0.27 0.74 -0.51 4.01 4.15 1nkfA18 TYR 7 H -0.02 -0.04 -0.10 -0.55 8.29 7.57 1nkfA18 TYR 7 HA 0.00 0.22 0.82 -0.75 4.56 4.85 1nkfA18 TYR 7 HB2 0.00 -0.05 -0.07 -0.04 3.06 2.90 1nkfA18 TYR 7 HB3 0.00 0.00 -0.12 -0.04 2.98 2.83 1nkfA18 TYR 7 HD2 0.00 -0.03 0.03 -0.04 7.15 7.12 1nkfA18 TYR 7 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1nkfA18 ILE 8 H 0.15 0.29 0.10 -0.55 8.25 8.23 1nkfA18 ILE 8 HA 0.06 0.02 0.94 -0.75 4.18 4.44 1nkfA18 ILE 8 HB 0.05 0.07 0.15 -0.04 1.89 2.12 1nkfA18 ILE 8 HG12 0.02 0.11 -0.03 -0.04 1.49 1.55 1nkfA18 ILE 8 HG13 0.04 -0.15 -0.15 -0.04 1.21 0.90 1nkfA18 ILE 8 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 1nkfA18 ILE 8 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 1nkfA18 SER 9 H 0.03 0.09 0.14 -0.55 8.46 8.18 1nkfA18 SER 9 HA 0.01 0.21 0.51 -0.75 4.49 4.47 1nkfA18 SER 9 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 1nkfA18 SER 9 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 1nkfA18 ALA 10 H -0.00 0.20 0.18 -0.55 8.40 8.23 1nkfA18 ALA 10 HA 0.00 0.16 0.43 -0.75 4.34 4.17 1nkfA18 ALA 10 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1nkfA18 ALA 11 H 0.00 0.11 -0.02 -0.55 8.40 7.94 1nkfA18 ALA 11 HA 0.00 0.15 0.41 -0.75 4.34 4.15 1nkfA18 ALA 11 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1nkfA18 GLU 12 H 0.01 -0.05 -0.98 -0.55 8.60 7.04 1nkfA18 GLU 12 HA 0.01 0.16 0.54 -0.75 4.29 4.25 1nkfA18 GLU 12 HB2 0.02 -0.06 0.12 -0.04 2.09 2.12 1nkfA18 GLU 12 HB3 0.02 0.06 0.16 -0.04 1.99 2.19 1nkfA18 GLU 12 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1nkfA18 GLU 12 HG3 0.01 0.12 0.08 -0.04 2.34 2.51 1nkfA18 ALA 13 H 0.01 0.82 0.03 -0.55 8.40 8.71 1nkfA18 ALA 13 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1nkfA18 ALA 13 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 1nkfA18 ALA 14 H 0.01 0.24 -0.57 -0.55 8.40 7.53 1nkfA18 ALA 14 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1nkfA18 ALA 14 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1nkfA18 ALA 15 H 0.01 0.42 -0.44 -0.55 8.40 7.85 1nkfA18 ALA 15 HA 0.00 0.09 0.68 -0.75 4.34 4.37 1nkfA18 ALA 15 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 1nkfA18 GLN 16 H 0.01 0.40 -0.08 -0.55 8.47 8.26 1nkfA18 GLN 16 HA 0.01 0.10 0.32 -0.75 4.36 4.03 1nkfA18 GLN 16 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 1nkfA18 GLN 16 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1nkfA18 GLN 16 HG2 0.01 -0.02 -0.82 -0.04 2.40 1.53 1nkfA18 GLN 16 HG3 0.02 -0.22 -0.10 -0.04 2.39 2.05 1nkfA18 GLN 16 HE21 0.01 0.41 0.12 -0.04 6.97 7.46 1nkfA18 GLN 16 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60