============================================================================= 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 23.529 71.813 59.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA15 ASP 1 H -0.00 0.00 -0.01 -0.55 8.40 7.84 1nkfA15 ASP 1 HA -0.03 -0.13 0.09 -0.75 4.63 3.81 1nkfA15 ASP 1 HB2 -0.02 0.11 -0.10 -0.04 2.71 2.66 1nkfA15 ASP 1 HB3 -0.03 0.08 -0.08 -0.04 2.70 2.64 1nkfA15 LYS 2 H -0.04 0.04 0.05 -0.55 8.42 7.91 1nkfA15 LYS 2 HA -0.02 0.21 0.41 -0.75 4.32 4.17 1nkfA15 LYS 2 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.86 1nkfA15 LYS 2 HB3 -0.04 -0.08 0.10 -0.04 1.79 1.73 1nkfA15 LYS 2 HG2 -0.02 0.09 0.02 -0.04 1.46 1.51 1nkfA15 LYS 2 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1nkfA15 LYS 2 HD2 -0.03 -0.07 -0.13 -0.04 1.69 1.42 1nkfA15 LYS 2 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.55 1nkfA15 LYS 2 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1nkfA15 LYS 2 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1nkfA15 ASP 3 H -0.05 -0.04 0.03 -0.55 8.40 7.78 1nkfA15 ASP 3 HA -0.03 0.26 0.67 -0.75 4.63 4.79 1nkfA15 ASP 3 HB2 -0.06 -0.13 0.04 -0.04 2.71 2.53 1nkfA15 ASP 3 HB3 -0.04 0.08 -0.04 -0.04 2.70 2.66 1nkfA15 GLY 4 H -0.05 -0.17 -0.38 -0.55 8.43 7.29 1nkfA15 GLY 4 HA2 -0.03 -0.04 0.15 -0.51 4.01 3.58 1nkfA15 GLY 4 HA3 -0.02 0.22 0.43 -0.51 4.01 4.13 1nkfA15 ASP 5 H -0.09 -0.11 0.00 -0.55 8.40 7.65 1nkfA15 ASP 5 HA -0.04 0.28 0.70 -0.75 4.63 4.81 1nkfA15 ASP 5 HB2 -0.08 0.07 0.02 -0.04 2.71 2.67 1nkfA15 ASP 5 HB3 -0.09 0.01 -0.02 -0.04 2.70 2.55 1nkfA15 GLY 6 H -0.11 -0.07 0.06 -0.55 8.43 7.75 1nkfA15 GLY 6 HA2 0.05 0.12 0.33 -0.51 4.01 4.00 1nkfA15 GLY 6 HA3 0.14 0.09 0.36 -0.51 4.01 4.10 1nkfA15 TYR 7 H -0.44 0.10 0.17 -0.55 8.29 7.56 1nkfA15 TYR 7 HA 0.00 0.24 0.74 -0.75 4.56 4.79 1nkfA15 TYR 7 HB2 0.00 0.00 0.12 -0.04 3.06 3.14 1nkfA15 TYR 7 HB3 0.00 0.13 -0.10 -0.04 2.98 2.97 1nkfA15 TYR 7 HD2 0.00 0.05 -0.30 -0.04 7.15 6.86 1nkfA15 TYR 7 HE2 0.00 0.02 -0.10 -0.04 6.85 6.73 1nkfA15 ILE 8 H 0.17 0.26 0.17 -0.55 8.25 8.30 1nkfA15 ILE 8 HA -0.06 0.02 0.95 -0.75 4.18 4.33 1nkfA15 ILE 8 HB 0.05 0.07 0.18 -0.04 1.89 2.14 1nkfA15 ILE 8 HG12 0.00 0.11 -0.03 -0.04 1.49 1.54 1nkfA15 ILE 8 HG13 -0.02 -0.15 -0.09 -0.04 1.21 0.90 1nkfA15 ILE 8 HG23 0.01 0.06 -0.09 -0.04 0.93 0.87 1nkfA15 ILE 8 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1nkfA15 SER 9 H -0.03 0.06 0.16 -0.55 8.46 8.10 1nkfA15 SER 9 HA 0.13 0.24 0.59 -0.75 4.49 4.70 1nkfA15 SER 9 HB2 0.00 -0.08 0.08 -0.04 3.95 3.92 1nkfA15 SER 9 HB3 0.05 -0.04 0.20 -0.04 3.93 4.09 1nkfA15 ALA 10 H 0.04 0.18 0.17 -0.55 8.40 8.25 1nkfA15 ALA 10 HA 0.02 0.19 0.46 -0.75 4.34 4.26 1nkfA15 ALA 10 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1nkfA15 ALA 11 H 0.01 0.12 0.06 -0.55 8.40 8.05 1nkfA15 ALA 11 HA 0.00 0.15 0.37 -0.75 4.34 4.11 1nkfA15 ALA 11 HB3 0.00 0.03 0.06 -0.04 1.41 1.45 1nkfA15 GLU 12 H 0.01 -0.12 -1.02 -0.55 8.60 6.92 1nkfA15 GLU 12 HA -0.01 0.15 0.50 -0.75 4.29 4.17 1nkfA15 GLU 12 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1nkfA15 GLU 12 HB3 -0.01 0.06 0.17 -0.04 1.99 2.16 1nkfA15 GLU 12 HG2 -0.03 0.01 0.02 -0.04 2.34 2.30 1nkfA15 GLU 12 HG3 -0.04 0.11 0.08 -0.04 2.34 2.45 1nkfA15 ALA 13 H 0.01 0.74 0.02 -0.55 8.40 8.62 1nkfA15 ALA 13 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 1nkfA15 ALA 13 HB3 0.02 0.06 0.07 -0.04 1.41 1.51 1nkfA15 ALA 14 H 0.00 0.19 -0.77 -0.55 8.40 7.28 1nkfA15 ALA 14 HA 0.00 0.00 0.28 -0.75 4.34 3.88 1nkfA15 ALA 14 HB3 0.00 0.06 0.02 -0.04 1.41 1.45 1nkfA15 ALA 15 H -0.00 0.63 -0.27 -0.55 8.40 8.21 1nkfA15 ALA 15 HA -0.00 0.09 0.68 -0.75 4.34 4.36 1nkfA15 ALA 15 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.41 1nkfA15 GLN 16 H -0.00 0.22 -0.22 -0.55 8.47 7.92 1nkfA15 GLN 16 HA -0.00 0.16 0.46 -0.75 4.36 4.22 1nkfA15 GLN 16 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 1nkfA15 GLN 16 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.97 1nkfA15 GLN 16 HG2 -0.01 0.09 -0.70 -0.04 2.40 1.74 1nkfA15 GLN 16 HG3 -0.01 -0.20 -0.15 -0.04 2.39 1.99 1nkfA15 GLN 16 HE21 -0.01 0.08 -0.29 -0.04 6.97 6.71 1nkfA15 GLN 16 HE22 -0.01 0.07 -0.35 -0.04 7.69 7.36