============================================================================= 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 27.216 71.950 61.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA10 ASP 1 H -0.01 0.00 0.00 -0.55 8.40 7.84 1nkfA10 ASP 1 HA 0.01 -0.11 0.09 -0.75 4.63 3.87 1nkfA10 ASP 1 HB2 -0.00 0.10 -0.10 -0.04 2.71 2.67 1nkfA10 ASP 1 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 1nkfA10 LYS 2 H 0.01 0.05 0.08 -0.55 8.42 8.01 1nkfA10 LYS 2 HA 0.01 0.29 0.71 -0.75 4.32 4.57 1nkfA10 LYS 2 HB2 0.01 -0.07 0.04 -0.04 1.87 1.80 1nkfA10 LYS 2 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 1nkfA10 LYS 2 HG2 0.00 0.06 0.06 -0.04 1.46 1.55 1nkfA10 LYS 2 HG3 0.00 0.08 -0.11 -0.04 1.46 1.39 1nkfA10 LYS 2 HD2 0.00 0.04 -0.02 -0.04 1.69 1.68 1nkfA10 LYS 2 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1nkfA10 LYS 2 HE2 0.00 0.00 0.05 -0.04 2.99 3.01 1nkfA10 LYS 2 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1nkfA10 ASP 3 H 0.02 -0.14 -0.01 -0.55 8.40 7.72 1nkfA10 ASP 3 HA 0.01 0.27 0.75 -0.75 4.63 4.91 1nkfA10 ASP 3 HB2 0.02 -0.03 0.06 -0.04 2.71 2.73 1nkfA10 ASP 3 HB3 0.03 -0.15 0.09 -0.04 2.70 2.62 1nkfA10 GLY 4 H 0.02 -0.19 -0.01 -0.55 8.43 7.71 1nkfA10 GLY 4 HA2 0.02 0.05 0.21 -0.51 4.01 3.78 1nkfA10 GLY 4 HA3 0.02 0.33 0.84 -0.51 4.01 4.68 1nkfA10 ASP 5 H 0.05 -0.12 0.11 -0.55 8.40 7.89 1nkfA10 ASP 5 HA 0.05 0.33 0.84 -0.75 4.63 5.09 1nkfA10 ASP 5 HB2 0.09 0.02 0.12 -0.04 2.71 2.90 1nkfA10 ASP 5 HB3 0.04 0.11 0.03 -0.04 2.70 2.83 1nkfA10 GLY 6 H 0.05 -0.02 -0.12 -0.55 8.43 7.80 1nkfA10 GLY 6 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 1nkfA10 GLY 6 HA3 0.06 0.18 0.44 -0.51 4.01 4.18 1nkfA10 TYR 7 H 0.16 -0.10 -0.58 -0.55 8.29 7.23 1nkfA10 TYR 7 HA 0.00 0.24 0.92 -0.75 4.56 4.96 1nkfA10 TYR 7 HB2 0.00 -0.01 -0.06 -0.04 3.06 2.95 1nkfA10 TYR 7 HB3 0.00 -0.01 -0.13 -0.04 2.98 2.81 1nkfA10 TYR 7 HD2 0.00 0.06 -0.15 -0.04 7.15 7.02 1nkfA10 TYR 7 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 1nkfA10 ILE 8 H -0.00 0.27 0.13 -0.55 8.25 8.10 1nkfA10 ILE 8 HA 0.04 -0.01 0.87 -0.75 4.18 4.33 1nkfA10 ILE 8 HB -0.01 0.07 0.15 -0.04 1.89 2.07 1nkfA10 ILE 8 HG12 -0.01 0.07 -0.05 -0.04 1.49 1.46 1nkfA10 ILE 8 HG13 0.00 -0.15 -0.17 -0.04 1.21 0.85 1nkfA10 ILE 8 HG23 0.01 0.07 -0.14 -0.04 0.93 0.83 1nkfA10 ILE 8 HD13 -0.05 0.03 -0.10 -0.04 0.88 0.72 1nkfA10 SER 9 H 0.04 0.04 0.14 -0.55 8.46 8.13 1nkfA10 SER 9 HA 0.05 0.25 0.57 -0.75 4.49 4.60 1nkfA10 SER 9 HB2 0.02 -0.08 0.08 -0.04 3.95 3.94 1nkfA10 SER 9 HB3 0.02 -0.08 0.20 -0.04 3.93 4.02 1nkfA10 ALA 10 H 0.02 0.18 0.15 -0.55 8.40 8.21 1nkfA10 ALA 10 HA 0.01 0.18 0.46 -0.75 4.34 4.24 1nkfA10 ALA 10 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 1nkfA10 ALA 11 H 0.01 0.15 0.08 -0.55 8.40 8.09 1nkfA10 ALA 11 HA 0.01 0.13 0.34 -0.75 4.34 4.06 1nkfA10 ALA 11 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1nkfA10 GLU 12 H 0.01 -0.11 -0.99 -0.55 8.60 6.97 1nkfA10 GLU 12 HA 0.01 0.15 0.40 -0.75 4.29 4.10 1nkfA10 GLU 12 HB2 0.02 -0.04 0.06 -0.04 2.09 2.08 1nkfA10 GLU 12 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 1nkfA10 GLU 12 HG2 0.01 -0.01 0.00 -0.04 2.34 2.31 1nkfA10 GLU 12 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 1nkfA10 ALA 13 H 0.01 0.66 -0.06 -0.55 8.40 8.46 1nkfA10 ALA 13 HA 0.00 -0.07 0.35 -0.75 4.34 3.87 1nkfA10 ALA 13 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1nkfA10 ALA 14 H 0.00 0.32 -0.48 -0.55 8.40 7.70 1nkfA10 ALA 14 HA 0.00 0.01 0.29 -0.75 4.34 3.88 1nkfA10 ALA 14 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1nkfA10 ALA 15 H 0.00 0.39 -0.52 -0.55 8.40 7.73 1nkfA10 ALA 15 HA 0.00 0.09 0.68 -0.75 4.34 4.36 1nkfA10 ALA 15 HB3 0.00 -0.03 0.08 -0.04 1.41 1.43 1nkfA10 GLN 16 H 0.00 0.35 -0.03 -0.55 8.47 8.24 1nkfA10 GLN 16 HA -0.00 0.11 0.37 -0.75 4.36 4.09 1nkfA10 GLN 16 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.16 1nkfA10 GLN 16 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.97 1nkfA10 GLN 16 HG2 0.00 0.01 -0.72 -0.04 2.40 1.66 1nkfA10 GLN 16 HG3 0.00 -0.22 -0.13 -0.04 2.39 2.01 1nkfA10 GLN 16 HE21 0.01 0.32 0.13 -0.04 6.97 7.38 1nkfA10 GLN 16 HE22 0.00 0.04 -0.12 -0.04 7.69 7.57