============================================================================= 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 23.556 71.136 58.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA22 ASP 1 H -0.02 0.00 0.02 -0.55 8.40 7.85 1nkfA22 ASP 1 HA -0.04 -0.12 0.13 -0.75 4.63 3.85 1nkfA22 ASP 1 HB2 -0.05 0.12 -0.11 -0.04 2.71 2.62 1nkfA22 ASP 1 HB3 -0.06 0.03 -0.03 -0.04 2.70 2.60 1nkfA22 LYS 2 H -0.04 0.06 0.10 -0.55 8.42 8.00 1nkfA22 LYS 2 HA -0.03 0.30 0.76 -0.75 4.32 4.60 1nkfA22 LYS 2 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1nkfA22 LYS 2 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.69 1nkfA22 LYS 2 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 1nkfA22 LYS 2 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.43 1nkfA22 LYS 2 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1nkfA22 LYS 2 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1nkfA22 LYS 2 HE2 -0.01 0.04 0.01 -0.04 2.99 3.00 1nkfA22 LYS 2 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1nkfA22 ASP 3 H -0.08 -0.06 0.04 -0.55 8.40 7.75 1nkfA22 ASP 3 HA -0.05 0.29 0.72 -0.75 4.63 4.83 1nkfA22 ASP 3 HB2 -0.07 -0.03 0.08 -0.04 2.71 2.65 1nkfA22 ASP 3 HB3 -0.19 -0.13 0.05 -0.04 2.70 2.39 1nkfA22 GLY 4 H -0.09 0.01 -0.44 -0.55 8.43 7.37 1nkfA22 GLY 4 HA2 -0.07 0.03 0.19 -0.51 4.01 3.64 1nkfA22 GLY 4 HA3 -0.06 0.16 0.26 -0.51 4.01 3.86 1nkfA22 ASP 5 H -0.24 -0.14 -0.48 -0.55 8.40 6.99 1nkfA22 ASP 5 HA -0.13 0.27 0.70 -0.75 4.63 4.71 1nkfA22 ASP 5 HB2 -0.41 0.01 0.03 -0.04 2.71 2.30 1nkfA22 ASP 5 HB3 -0.20 0.11 0.00 -0.04 2.70 2.57 1nkfA22 GLY 6 H -0.26 -0.07 -0.11 -0.55 8.43 7.45 1nkfA22 GLY 6 HA2 -0.06 0.03 0.24 -0.51 4.01 3.72 1nkfA22 GLY 6 HA3 -0.03 0.28 0.83 -0.51 4.01 4.58 1nkfA22 TYR 7 H -0.81 0.07 -0.10 -0.55 8.29 6.89 1nkfA22 TYR 7 HA 0.00 0.27 0.93 -0.75 4.56 5.01 1nkfA22 TYR 7 HB2 0.00 0.02 -0.05 -0.04 3.06 2.99 1nkfA22 TYR 7 HB3 0.00 0.10 -0.11 -0.04 2.98 2.93 1nkfA22 TYR 7 HD2 0.00 0.01 -0.32 -0.04 7.15 6.80 1nkfA22 TYR 7 HE2 0.00 0.04 -0.06 -0.04 6.85 6.78 1nkfA22 ILE 8 H 0.14 0.27 0.12 -0.55 8.25 8.23 1nkfA22 ILE 8 HA 0.04 0.02 0.94 -0.75 4.18 4.43 1nkfA22 ILE 8 HB 0.04 0.06 0.17 -0.04 1.89 2.13 1nkfA22 ILE 8 HG12 0.00 0.07 -0.03 -0.04 1.49 1.49 1nkfA22 ILE 8 HG13 -0.01 -0.12 -0.13 -0.04 1.21 0.90 1nkfA22 ILE 8 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1nkfA22 ILE 8 HD13 0.01 0.03 -0.08 -0.04 0.88 0.80 1nkfA22 SER 9 H 0.10 0.09 0.14 -0.55 8.46 8.24 1nkfA22 SER 9 HA 0.08 0.21 0.52 -0.75 4.49 4.54 1nkfA22 SER 9 HB2 0.07 -0.05 0.06 -0.04 3.95 3.98 1nkfA22 SER 9 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 1nkfA22 ALA 10 H 0.03 0.20 0.16 -0.55 8.40 8.24 1nkfA22 ALA 10 HA 0.02 0.15 0.39 -0.75 4.34 4.15 1nkfA22 ALA 10 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1nkfA22 ALA 11 H 0.02 0.14 0.02 -0.55 8.40 8.03 1nkfA22 ALA 11 HA 0.01 0.11 0.32 -0.75 4.34 4.03 1nkfA22 ALA 11 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1nkfA22 GLU 12 H 0.03 -0.13 -1.21 -0.55 8.60 6.75 1nkfA22 GLU 12 HA 0.01 0.12 0.46 -0.75 4.29 4.13 1nkfA22 GLU 12 HB2 0.04 -0.10 0.09 -0.04 2.09 2.08 1nkfA22 GLU 12 HB3 0.04 0.07 0.15 -0.04 1.99 2.20 1nkfA22 GLU 12 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1nkfA22 GLU 12 HG3 0.01 0.13 0.05 -0.04 2.34 2.48 1nkfA22 ALA 13 H 0.03 1.03 0.12 -0.55 8.40 9.04 1nkfA22 ALA 13 HA 0.01 -0.09 0.36 -0.75 4.34 3.86 1nkfA22 ALA 13 HB3 0.02 0.04 0.06 -0.04 1.41 1.48 1nkfA22 ALA 14 H 0.01 0.45 -0.47 -0.55 8.40 7.84 1nkfA22 ALA 14 HA 0.01 -0.00 0.28 -0.75 4.34 3.87 1nkfA22 ALA 14 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1nkfA22 ALA 15 H 0.01 0.45 -0.43 -0.55 8.40 7.88 1nkfA22 ALA 15 HA 0.00 0.08 0.68 -0.75 4.34 4.35 1nkfA22 ALA 15 HB3 0.00 -0.03 0.10 -0.04 1.41 1.43 1nkfA22 GLN 16 H 0.00 0.36 -0.04 -0.55 8.47 8.25 1nkfA22 GLN 16 HA -0.00 0.12 0.41 -0.75 4.36 4.13 1nkfA22 GLN 16 HB2 0.00 -0.02 0.06 -0.04 2.15 2.16 1nkfA22 GLN 16 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 1nkfA22 GLN 16 HG2 0.01 0.03 -0.75 -0.04 2.40 1.65 1nkfA22 GLN 16 HG3 -0.00 -0.22 -0.11 -0.04 2.39 2.02 1nkfA22 GLN 16 HE21 0.00 0.29 0.12 -0.04 6.97 7.34 1nkfA22 GLN 16 HE22 -0.00 0.04 -0.11 -0.04 7.69 7.58