============================================================================= 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 27.328 72.041 60.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA28 ASP 1 H -0.02 0.00 -0.02 -0.55 8.40 7.81 1nkfA28 ASP 1 HA 0.00 -0.11 0.08 -0.75 4.63 3.85 1nkfA28 ASP 1 HB2 -0.04 0.06 -0.06 -0.04 2.71 2.63 1nkfA28 ASP 1 HB3 -0.02 0.09 -0.18 -0.04 2.70 2.55 1nkfA28 LYS 2 H 0.01 0.03 0.06 -0.55 8.42 7.96 1nkfA28 LYS 2 HA 0.00 0.23 0.45 -0.75 4.32 4.25 1nkfA28 LYS 2 HB2 0.01 0.03 0.06 -0.04 1.87 1.92 1nkfA28 LYS 2 HB3 0.01 -0.12 0.10 -0.04 1.79 1.74 1nkfA28 LYS 2 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.26 1nkfA28 LYS 2 HG3 0.00 0.09 0.07 -0.04 1.46 1.58 1nkfA28 LYS 2 HD2 0.00 0.07 0.01 -0.04 1.69 1.74 1nkfA28 LYS 2 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1nkfA28 LYS 2 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1nkfA28 LYS 2 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1nkfA28 ASP 3 H 0.01 -0.16 -0.06 -0.55 8.40 7.64 1nkfA28 ASP 3 HA 0.00 0.30 0.84 -0.75 4.63 5.01 1nkfA28 ASP 3 HB2 0.01 -0.11 0.11 -0.04 2.71 2.68 1nkfA28 ASP 3 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 1nkfA28 GLY 4 H 0.00 -0.20 0.10 -0.55 8.43 7.79 1nkfA28 GLY 4 HA2 -0.02 0.02 0.19 -0.51 4.01 3.69 1nkfA28 GLY 4 HA3 -0.01 0.29 0.72 -0.51 4.01 4.50 1nkfA28 ASP 5 H -0.01 -0.12 0.22 -0.55 8.40 7.94 1nkfA28 ASP 5 HA -0.00 0.30 0.82 -0.75 4.63 4.99 1nkfA28 ASP 5 HB2 0.10 0.09 0.11 -0.04 2.71 2.97 1nkfA28 ASP 5 HB3 0.04 0.01 0.07 -0.04 2.70 2.78 1nkfA28 GLY 6 H -0.09 -0.10 0.05 -0.55 8.43 7.74 1nkfA28 GLY 6 HA2 -0.23 0.03 0.25 -0.51 4.01 3.55 1nkfA28 GLY 6 HA3 -0.48 0.28 0.79 -0.51 4.01 4.09 1nkfA28 TYR 7 H -0.06 -0.05 -0.01 -0.55 8.29 7.62 1nkfA28 TYR 7 HA 0.00 0.23 0.84 -0.75 4.56 4.88 1nkfA28 TYR 7 HB2 0.00 -0.07 -0.04 -0.04 3.06 2.91 1nkfA28 TYR 7 HB3 0.00 0.03 -0.05 -0.04 2.98 2.92 1nkfA28 TYR 7 HD2 0.00 -0.04 -0.07 -0.04 7.15 6.99 1nkfA28 TYR 7 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1nkfA28 ILE 8 H 0.12 0.28 0.11 -0.55 8.25 8.21 1nkfA28 ILE 8 HA 0.05 0.04 0.95 -0.75 4.18 4.47 1nkfA28 ILE 8 HB 0.04 0.06 0.12 -0.04 1.89 2.06 1nkfA28 ILE 8 HG12 0.01 0.10 -0.07 -0.04 1.49 1.49 1nkfA28 ILE 8 HG13 0.02 -0.15 -0.05 -0.04 1.21 0.99 1nkfA28 ILE 8 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1nkfA28 ILE 8 HD13 0.00 -0.02 -0.21 -0.04 0.88 0.61 1nkfA28 SER 9 H 0.04 0.10 0.15 -0.55 8.46 8.20 1nkfA28 SER 9 HA 0.02 0.21 0.60 -0.75 4.49 4.57 1nkfA28 SER 9 HB2 0.02 -0.07 0.07 -0.04 3.95 3.92 1nkfA28 SER 9 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 1nkfA28 ALA 10 H 0.01 0.21 0.16 -0.55 8.40 8.24 1nkfA28 ALA 10 HA 0.01 0.14 0.36 -0.75 4.34 4.09 1nkfA28 ALA 10 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 1nkfA28 ALA 11 H 0.01 0.12 -0.02 -0.55 8.40 7.96 1nkfA28 ALA 11 HA 0.01 0.11 0.33 -0.75 4.34 4.03 1nkfA28 ALA 11 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1nkfA28 GLU 12 H 0.01 -0.11 -0.98 -0.55 8.60 6.97 1nkfA28 GLU 12 HA 0.01 0.10 0.46 -0.75 4.29 4.11 1nkfA28 GLU 12 HB2 0.02 -0.10 0.15 -0.04 2.09 2.12 1nkfA28 GLU 12 HB3 0.02 0.05 0.19 -0.04 1.99 2.22 1nkfA28 GLU 12 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 1nkfA28 GLU 12 HG3 0.01 0.11 0.08 -0.04 2.34 2.50 1nkfA28 ALA 13 H 0.01 1.01 0.11 -0.55 8.40 8.99 1nkfA28 ALA 13 HA 0.01 -0.11 0.32 -0.75 4.34 3.81 1nkfA28 ALA 13 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1nkfA28 ALA 14 H 0.01 0.32 -0.66 -0.55 8.40 7.52 1nkfA28 ALA 14 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 1nkfA28 ALA 14 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1nkfA28 ALA 15 H 0.01 0.56 -0.29 -0.55 8.40 8.13 1nkfA28 ALA 15 HA 0.00 0.08 0.68 -0.75 4.34 4.36 1nkfA28 ALA 15 HB3 0.00 -0.03 0.08 -0.04 1.41 1.42 1nkfA28 GLN 16 H 0.01 0.15 -0.20 -0.55 8.47 7.88 1nkfA28 GLN 16 HA 0.00 0.16 0.44 -0.75 4.36 4.20 1nkfA28 GLN 16 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1nkfA28 GLN 16 HB3 0.00 0.01 -0.04 -0.04 2.02 1.95 1nkfA28 GLN 16 HG2 0.01 0.05 -0.79 -0.04 2.40 1.63 1nkfA28 GLN 16 HG3 0.01 -0.20 -0.18 -0.04 2.39 1.98 1nkfA28 GLN 16 HE21 0.00 0.08 -0.37 -0.04 6.97 6.65 1nkfA28 GLN 16 HE22 0.00 0.07 -0.36 -0.04 7.69 7.35