============================================================================= 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 27.837 71.322 62.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA20 ASP 1 H -0.03 0.00 -0.01 -0.55 8.40 7.82 1nkfA20 ASP 1 HA -0.00 -0.13 0.09 -0.75 4.63 3.83 1nkfA20 ASP 1 HB2 -0.04 0.13 -0.08 -0.04 2.71 2.68 1nkfA20 ASP 1 HB3 -0.02 0.06 -0.12 -0.04 2.70 2.58 1nkfA20 LYS 2 H 0.01 0.02 0.06 -0.55 8.42 7.95 1nkfA20 LYS 2 HA 0.00 0.20 0.40 -0.75 4.32 4.17 1nkfA20 LYS 2 HB2 0.01 0.00 0.12 -0.04 1.87 1.95 1nkfA20 LYS 2 HB3 0.01 -0.16 0.16 -0.04 1.79 1.75 1nkfA20 LYS 2 HG2 0.00 0.07 -0.17 -0.04 1.46 1.33 1nkfA20 LYS 2 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 1nkfA20 LYS 2 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 1nkfA20 LYS 2 HD3 0.01 -0.10 -0.02 -0.04 1.68 1.52 1nkfA20 LYS 2 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 1nkfA20 LYS 2 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1nkfA20 ASP 3 H 0.00 -0.08 0.02 -0.55 8.40 7.79 1nkfA20 ASP 3 HA -0.00 0.28 0.74 -0.75 4.63 4.90 1nkfA20 ASP 3 HB2 0.00 0.09 -0.02 -0.04 2.71 2.74 1nkfA20 ASP 3 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1nkfA20 GLY 4 H -0.00 -0.22 -0.22 -0.55 8.43 7.44 1nkfA20 GLY 4 HA2 -0.02 -0.04 0.17 -0.51 4.01 3.62 1nkfA20 GLY 4 HA3 -0.01 0.27 0.60 -0.51 4.01 4.36 1nkfA20 ASP 5 H 0.00 -0.10 0.07 -0.55 8.40 7.82 1nkfA20 ASP 5 HA 0.01 0.28 0.75 -0.75 4.63 4.91 1nkfA20 ASP 5 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 1nkfA20 ASP 5 HB3 0.02 0.00 -0.02 -0.04 2.70 2.66 1nkfA20 GLY 6 H -0.01 -0.07 -0.03 -0.55 8.43 7.77 1nkfA20 GLY 6 HA2 -0.10 0.09 0.30 -0.51 4.01 3.78 1nkfA20 GLY 6 HA3 0.06 0.13 0.50 -0.51 4.01 4.19 1nkfA20 TYR 7 H 0.16 0.13 0.09 -0.55 8.29 8.12 1nkfA20 TYR 7 HA 0.00 0.27 0.90 -0.75 4.56 4.97 1nkfA20 TYR 7 HB2 0.00 -0.03 -0.03 -0.04 3.06 2.97 1nkfA20 TYR 7 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 1nkfA20 TYR 7 HD2 0.00 -0.06 -0.09 -0.04 7.15 6.96 1nkfA20 TYR 7 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1nkfA20 ILE 8 H 0.16 0.24 0.17 -0.55 8.25 8.27 1nkfA20 ILE 8 HA 0.05 0.00 0.92 -0.75 4.18 4.40 1nkfA20 ILE 8 HB 0.05 0.06 0.17 -0.04 1.89 2.14 1nkfA20 ILE 8 HG12 0.01 0.10 -0.03 -0.04 1.49 1.53 1nkfA20 ILE 8 HG13 0.01 -0.17 -0.05 -0.04 1.21 0.96 1nkfA20 ILE 8 HG23 0.02 0.07 -0.12 -0.04 0.93 0.86 1nkfA20 ILE 8 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1nkfA20 SER 9 H 0.03 0.04 0.16 -0.55 8.46 8.16 1nkfA20 SER 9 HA 0.03 0.24 0.59 -0.75 4.49 4.60 1nkfA20 SER 9 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1nkfA20 SER 9 HB3 0.01 -0.09 0.20 -0.04 3.93 4.01 1nkfA20 ALA 10 H 0.01 0.18 0.16 -0.55 8.40 8.20 1nkfA20 ALA 10 HA 0.01 0.19 0.45 -0.75 4.34 4.23 1nkfA20 ALA 10 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 1nkfA20 ALA 11 H 0.01 0.14 0.08 -0.55 8.40 8.08 1nkfA20 ALA 11 HA 0.01 0.13 0.33 -0.75 4.34 4.05 1nkfA20 ALA 11 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1nkfA20 GLU 12 H 0.01 -0.13 -1.12 -0.55 8.60 6.81 1nkfA20 GLU 12 HA 0.01 0.12 0.43 -0.75 4.29 4.10 1nkfA20 GLU 12 HB2 0.02 -0.08 0.08 -0.04 2.09 2.07 1nkfA20 GLU 12 HB3 0.02 0.12 0.14 -0.04 1.99 2.23 1nkfA20 GLU 12 HG2 0.01 0.00 0.05 -0.04 2.34 2.37 1nkfA20 GLU 12 HG3 0.01 0.12 0.09 -0.04 2.34 2.52 1nkfA20 ALA 13 H 0.02 0.71 0.03 -0.55 8.40 8.60 1nkfA20 ALA 13 HA 0.01 -0.09 0.35 -0.75 4.34 3.86 1nkfA20 ALA 13 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1nkfA20 ALA 14 H 0.01 0.26 -0.62 -0.55 8.40 7.50 1nkfA20 ALA 14 HA 0.01 -0.01 0.28 -0.75 4.34 3.86 1nkfA20 ALA 14 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1nkfA20 ALA 15 H 0.01 0.46 -0.37 -0.55 8.40 7.95 1nkfA20 ALA 15 HA 0.00 0.07 0.70 -0.75 4.34 4.36 1nkfA20 ALA 15 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1nkfA20 GLN 16 H 0.01 0.27 -0.06 -0.55 8.47 8.14 1nkfA20 GLN 16 HA 0.00 0.13 0.36 -0.75 4.36 4.10 1nkfA20 GLN 16 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1nkfA20 GLN 16 HB3 0.00 0.02 -0.02 -0.04 2.02 1.98 1nkfA20 GLN 16 HG2 0.01 0.05 -0.65 -0.04 2.40 1.77 1nkfA20 GLN 16 HG3 0.01 -0.20 -0.15 -0.04 2.39 2.01 1nkfA20 GLN 16 HE21 0.00 0.08 -0.29 -0.04 6.97 6.72 1nkfA20 GLN 16 HE22 -0.00 0.06 -0.31 -0.04 7.69 7.40