============================================================================= 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 27.402 71.727 59.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA19 ASP 1 H -0.02 0.00 0.03 -0.55 8.40 7.86 1nkfA19 ASP 1 HA -0.00 -0.06 0.15 -0.75 4.63 3.96 1nkfA19 ASP 1 HB2 -0.05 0.07 0.06 -0.04 2.71 2.75 1nkfA19 ASP 1 HB3 -0.02 0.06 0.07 -0.04 2.70 2.77 1nkfA19 LYS 2 H 0.01 0.09 0.09 -0.55 8.42 8.05 1nkfA19 LYS 2 HA 0.00 0.21 0.47 -0.75 4.32 4.25 1nkfA19 LYS 2 HB2 0.01 0.04 0.06 -0.04 1.87 1.93 1nkfA19 LYS 2 HB3 0.01 -0.09 0.06 -0.04 1.79 1.74 1nkfA19 LYS 2 HG2 0.00 0.06 0.18 -0.04 1.46 1.67 1nkfA19 LYS 2 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 1nkfA19 LYS 2 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.56 1nkfA19 LYS 2 HD3 0.01 -0.01 -0.23 -0.04 1.68 1.41 1nkfA19 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1nkfA19 LYS 2 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1nkfA19 ASP 3 H 0.01 -0.23 -0.26 -0.55 8.40 7.36 1nkfA19 ASP 3 HA 0.01 0.30 0.90 -0.75 4.63 5.08 1nkfA19 ASP 3 HB2 0.02 -0.12 0.01 -0.04 2.71 2.58 1nkfA19 ASP 3 HB3 0.02 0.04 -0.15 -0.04 2.70 2.57 1nkfA19 GLY 4 H -0.00 -0.25 0.01 -0.55 8.43 7.64 1nkfA19 GLY 4 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 1nkfA19 GLY 4 HA3 -0.01 0.33 0.90 -0.51 4.01 4.73 1nkfA19 ASP 5 H -0.03 -0.14 0.20 -0.55 8.40 7.88 1nkfA19 ASP 5 HA -0.02 0.33 0.86 -0.75 4.63 5.04 1nkfA19 ASP 5 HB2 0.24 0.03 0.06 -0.04 2.71 3.00 1nkfA19 ASP 5 HB3 0.09 0.12 0.02 -0.04 2.70 2.88 1nkfA19 GLY 6 H -0.14 -0.07 0.10 -0.55 8.43 7.77 1nkfA19 GLY 6 HA2 -0.25 0.01 0.31 -0.51 4.01 3.57 1nkfA19 GLY 6 HA3 -0.55 0.19 0.50 -0.51 4.01 3.64 1nkfA19 TYR 7 H -0.11 -0.10 -0.22 -0.55 8.29 7.30 1nkfA19 TYR 7 HA 0.00 0.20 0.77 -0.75 4.56 4.78 1nkfA19 TYR 7 HB2 0.00 -0.08 -0.04 -0.04 3.06 2.90 1nkfA19 TYR 7 HB3 0.00 0.02 -0.06 -0.04 2.98 2.91 1nkfA19 TYR 7 HD2 0.00 -0.09 -0.01 -0.04 7.15 7.01 1nkfA19 TYR 7 HE2 0.00 -0.03 0.02 -0.04 6.85 6.80 1nkfA19 ILE 8 H 0.10 0.28 0.10 -0.55 8.25 8.18 1nkfA19 ILE 8 HA 0.05 0.03 0.94 -0.75 4.18 4.44 1nkfA19 ILE 8 HB 0.03 0.07 0.14 -0.04 1.89 2.09 1nkfA19 ILE 8 HG12 0.01 0.09 -0.04 -0.04 1.49 1.51 1nkfA19 ILE 8 HG13 0.01 -0.14 -0.15 -0.04 1.21 0.90 1nkfA19 ILE 8 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 1nkfA19 ILE 8 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 1nkfA19 SER 9 H 0.04 0.09 0.15 -0.55 8.46 8.19 1nkfA19 SER 9 HA 0.03 0.23 0.60 -0.75 4.49 4.59 1nkfA19 SER 9 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 1nkfA19 SER 9 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03 1nkfA19 ALA 10 H 0.01 0.20 0.16 -0.55 8.40 8.23 1nkfA19 ALA 10 HA 0.01 0.15 0.39 -0.75 4.34 4.13 1nkfA19 ALA 10 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1nkfA19 ALA 11 H 0.01 0.13 0.00 -0.55 8.40 7.99 1nkfA19 ALA 11 HA 0.01 0.12 0.32 -0.75 4.34 4.03 1nkfA19 ALA 11 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1nkfA19 GLU 12 H 0.01 -0.12 -1.16 -0.55 8.60 6.78 1nkfA19 GLU 12 HA 0.01 0.13 0.52 -0.75 4.29 4.19 1nkfA19 GLU 12 HB2 0.02 -0.09 0.12 -0.04 2.09 2.10 1nkfA19 GLU 12 HB3 0.02 0.02 0.20 -0.04 1.99 2.20 1nkfA19 GLU 12 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 1nkfA19 GLU 12 HG3 0.01 0.12 0.06 -0.04 2.34 2.50 1nkfA19 ALA 13 H 0.01 1.05 0.15 -0.55 8.40 9.07 1nkfA19 ALA 13 HA 0.01 -0.08 0.34 -0.75 4.34 3.86 1nkfA19 ALA 13 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1nkfA19 ALA 14 H 0.01 0.40 -0.56 -0.55 8.40 7.70 1nkfA19 ALA 14 HA 0.00 -0.01 0.27 -0.75 4.34 3.85 1nkfA19 ALA 14 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1nkfA19 ALA 15 H 0.01 0.55 -0.38 -0.55 8.40 8.02 1nkfA19 ALA 15 HA 0.00 0.07 0.70 -0.75 4.34 4.36 1nkfA19 ALA 15 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1nkfA19 GLN 16 H 0.01 0.31 -0.05 -0.55 8.47 8.19 1nkfA19 GLN 16 HA 0.00 0.09 0.29 -0.75 4.36 3.99 1nkfA19 GLN 16 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 1nkfA19 GLN 16 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 1nkfA19 GLN 16 HG2 0.01 0.03 -0.62 -0.04 2.40 1.78 1nkfA19 GLN 16 HG3 0.01 -0.20 -0.11 -0.04 2.39 2.05 1nkfA19 GLN 16 HE21 0.00 0.08 -0.25 -0.04 6.97 6.76 1nkfA19 GLN 16 HE22 -0.00 0.03 -0.43 -0.04 7.69 7.25