============================================================================= 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 27.341 72.042 60.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA3 ASP 1 H -0.01 0.00 0.01 -0.55 8.40 7.85 1nkfA3 ASP 1 HA 0.01 -0.09 0.14 -0.75 4.63 3.94 1nkfA3 ASP 1 HB2 -0.03 0.11 -0.04 -0.04 2.71 2.71 1nkfA3 ASP 1 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 1nkfA3 LYS 2 H 0.01 0.08 0.10 -0.55 8.42 8.05 1nkfA3 LYS 2 HA 0.00 0.22 0.49 -0.75 4.32 4.28 1nkfA3 LYS 2 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1nkfA3 LYS 2 HB3 0.01 -0.08 0.07 -0.04 1.79 1.74 1nkfA3 LYS 2 HG2 0.00 0.06 0.10 -0.04 1.46 1.59 1nkfA3 LYS 2 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1nkfA3 LYS 2 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1nkfA3 LYS 2 HD3 0.01 -0.03 -0.21 -0.04 1.68 1.40 1nkfA3 LYS 2 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 1nkfA3 LYS 2 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1nkfA3 ASP 3 H 0.01 -0.08 -0.04 -0.55 8.40 7.75 1nkfA3 ASP 3 HA 0.01 0.26 0.70 -0.75 4.63 4.84 1nkfA3 ASP 3 HB2 0.02 -0.10 0.10 -0.04 2.71 2.69 1nkfA3 ASP 3 HB3 0.01 0.01 -0.08 -0.04 2.70 2.60 1nkfA3 GLY 4 H -0.00 -0.14 -0.35 -0.55 8.43 7.39 1nkfA3 GLY 4 HA2 -0.02 0.01 0.21 -0.51 4.01 3.71 1nkfA3 GLY 4 HA3 -0.01 0.22 0.46 -0.51 4.01 4.17 1nkfA3 ASP 5 H -0.00 -0.14 -0.03 -0.55 8.40 7.68 1nkfA3 ASP 5 HA -0.01 0.30 0.75 -0.75 4.63 4.91 1nkfA3 ASP 5 HB2 0.04 0.07 0.04 -0.04 2.71 2.82 1nkfA3 ASP 5 HB3 0.03 0.04 -0.06 -0.04 2.70 2.67 1nkfA3 GLY 6 H -0.06 -0.13 0.05 -0.55 8.43 7.75 1nkfA3 GLY 6 HA2 -0.19 0.03 0.24 -0.51 4.01 3.58 1nkfA3 GLY 6 HA3 -0.35 0.30 0.86 -0.51 4.01 4.31 1nkfA3 TYR 7 H -0.01 -0.04 0.05 -0.55 8.29 7.74 1nkfA3 TYR 7 HA 0.00 0.24 0.87 -0.75 4.56 4.91 1nkfA3 TYR 7 HB2 0.00 -0.06 -0.04 -0.04 3.06 2.92 1nkfA3 TYR 7 HB3 0.00 0.03 -0.07 -0.04 2.98 2.90 1nkfA3 TYR 7 HD2 0.00 -0.04 -0.03 -0.04 7.15 7.04 1nkfA3 TYR 7 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 1nkfA3 ILE 8 H 0.15 0.28 0.14 -0.55 8.25 8.27 1nkfA3 ILE 8 HA 0.05 0.01 0.96 -0.75 4.18 4.45 1nkfA3 ILE 8 HB 0.05 0.07 0.16 -0.04 1.89 2.13 1nkfA3 ILE 8 HG12 0.02 0.10 -0.03 -0.04 1.49 1.54 1nkfA3 ILE 8 HG13 0.03 -0.15 -0.14 -0.04 1.21 0.90 1nkfA3 ILE 8 HG23 0.02 0.06 -0.11 -0.04 0.93 0.86 1nkfA3 ILE 8 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 1nkfA3 SER 9 H 0.03 0.06 0.16 -0.55 8.46 8.16 1nkfA3 SER 9 HA 0.02 0.25 0.61 -0.75 4.49 4.61 1nkfA3 SER 9 HB2 0.02 -0.08 0.06 -0.04 3.95 3.91 1nkfA3 SER 9 HB3 0.01 -0.04 0.18 -0.04 3.93 4.04 1nkfA3 ALA 10 H 0.01 0.19 0.16 -0.55 8.40 8.21 1nkfA3 ALA 10 HA 0.01 0.18 0.44 -0.75 4.34 4.21 1nkfA3 ALA 10 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 1nkfA3 ALA 11 H 0.01 0.14 0.06 -0.55 8.40 8.06 1nkfA3 ALA 11 HA 0.01 0.12 0.32 -0.75 4.34 4.04 1nkfA3 ALA 11 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1nkfA3 GLU 12 H 0.01 -0.15 -1.18 -0.55 8.60 6.74 1nkfA3 GLU 12 HA 0.01 0.14 0.48 -0.75 4.29 4.17 1nkfA3 GLU 12 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 1nkfA3 GLU 12 HB3 0.02 0.06 0.18 -0.04 1.99 2.21 1nkfA3 GLU 12 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 1nkfA3 GLU 12 HG3 0.01 0.13 0.07 -0.04 2.34 2.51 1nkfA3 ALA 13 H 0.02 0.93 0.11 -0.55 8.40 8.91 1nkfA3 ALA 13 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 1nkfA3 ALA 13 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 1nkfA3 ALA 14 H 0.01 0.46 -0.41 -0.55 8.40 7.91 1nkfA3 ALA 14 HA 0.01 -0.00 0.28 -0.75 4.34 3.87 1nkfA3 ALA 14 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.35 1nkfA3 ALA 15 H 0.01 0.41 -0.51 -0.55 8.40 7.76 1nkfA3 ALA 15 HA 0.00 0.07 0.69 -0.75 4.34 4.35 1nkfA3 ALA 15 HB3 0.01 -0.03 0.10 -0.04 1.41 1.44 1nkfA3 GLN 16 H 0.01 0.42 -0.00 -0.55 8.47 8.35 1nkfA3 GLN 16 HA 0.00 0.11 0.37 -0.75 4.36 4.09 1nkfA3 GLN 16 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 1nkfA3 GLN 16 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1nkfA3 GLN 16 HG2 0.01 0.01 -0.75 -0.04 2.40 1.63 1nkfA3 GLN 16 HG3 0.01 -0.23 -0.10 -0.04 2.39 2.03 1nkfA3 GLN 16 HE21 0.00 0.07 -0.24 -0.04 6.97 6.77 1nkfA3 GLN 16 HE22 0.00 0.05 -0.28 -0.04 7.69 7.43