============================================================================= 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 27.034 72.307 60.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA1 ASP 1 H -0.01 0.00 0.02 -0.55 8.40 7.86 1nkfA1 ASP 1 HA 0.01 -0.06 0.12 -0.75 4.63 3.95 1nkfA1 ASP 1 HB2 0.01 0.07 -0.15 -0.04 2.71 2.59 1nkfA1 ASP 1 HB3 0.01 0.08 0.03 -0.04 2.70 2.77 1nkfA1 LYS 2 H 0.02 0.13 0.05 -0.55 8.42 8.06 1nkfA1 LYS 2 HA 0.01 0.28 0.78 -0.75 4.32 4.63 1nkfA1 LYS 2 HB2 0.01 0.08 -0.04 -0.04 1.87 1.88 1nkfA1 LYS 2 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1nkfA1 LYS 2 HG2 0.01 -0.02 0.15 -0.04 1.46 1.56 1nkfA1 LYS 2 HG3 0.01 0.04 0.14 -0.04 1.46 1.60 1nkfA1 LYS 2 HD2 0.00 0.03 0.02 -0.04 1.69 1.71 1nkfA1 LYS 2 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1nkfA1 LYS 2 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1nkfA1 LYS 2 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 1nkfA1 ASP 3 H 0.02 -0.09 -0.25 -0.55 8.40 7.53 1nkfA1 ASP 3 HA 0.01 0.32 0.88 -0.75 4.63 5.08 1nkfA1 ASP 3 HB2 0.02 -0.02 -0.03 -0.04 2.71 2.64 1nkfA1 ASP 3 HB3 0.03 -0.13 0.03 -0.04 2.70 2.59 1nkfA1 GLY 4 H 0.02 -0.00 -0.15 -0.55 8.43 7.75 1nkfA1 GLY 4 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 1nkfA1 GLY 4 HA3 0.02 0.16 0.38 -0.51 4.01 4.06 1nkfA1 ASP 5 H 0.05 -0.21 -0.18 -0.55 8.40 7.50 1nkfA1 ASP 5 HA 0.04 0.31 0.87 -0.75 4.63 5.10 1nkfA1 ASP 5 HB2 0.04 0.06 -0.00 -0.04 2.71 2.77 1nkfA1 ASP 5 HB3 0.04 0.10 -0.12 -0.04 2.70 2.67 1nkfA1 GLY 6 H 0.09 -0.15 0.13 -0.55 8.43 7.95 1nkfA1 GLY 6 HA2 0.02 0.02 0.26 -0.51 4.01 3.79 1nkfA1 GLY 6 HA3 0.13 0.30 0.88 -0.51 4.01 4.80 1nkfA1 TYR 7 H 0.20 -0.08 0.13 -0.55 8.29 7.99 1nkfA1 TYR 7 HA 0.00 0.24 0.84 -0.75 4.56 4.89 1nkfA1 TYR 7 HB2 0.00 -0.05 -0.06 -0.04 3.06 2.91 1nkfA1 TYR 7 HB3 0.00 0.03 -0.09 -0.04 2.98 2.88 1nkfA1 TYR 7 HD2 0.00 -0.13 -0.40 -0.04 7.15 6.59 1nkfA1 TYR 7 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1nkfA1 ILE 8 H 0.04 0.28 0.13 -0.55 8.25 8.15 1nkfA1 ILE 8 HA 0.04 0.03 0.96 -0.75 4.18 4.46 1nkfA1 ILE 8 HB 0.00 0.07 0.16 -0.04 1.89 2.07 1nkfA1 ILE 8 HG12 0.00 0.09 -0.04 -0.04 1.49 1.50 1nkfA1 ILE 8 HG13 0.01 -0.14 -0.23 -0.04 1.21 0.81 1nkfA1 ILE 8 HG23 0.01 0.04 -0.08 -0.04 0.93 0.85 1nkfA1 ILE 8 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.78 1nkfA1 SER 9 H 0.04 0.08 0.13 -0.55 8.46 8.16 1nkfA1 SER 9 HA 0.04 0.24 0.60 -0.75 4.49 4.62 1nkfA1 SER 9 HB2 0.02 -0.06 0.05 -0.04 3.95 3.92 1nkfA1 SER 9 HB3 0.02 -0.03 0.15 -0.04 3.93 4.03 1nkfA1 ALA 10 H 0.02 0.19 0.15 -0.55 8.40 8.21 1nkfA1 ALA 10 HA 0.01 0.16 0.40 -0.75 4.34 4.16 1nkfA1 ALA 10 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1nkfA1 ALA 11 H 0.01 0.14 0.04 -0.55 8.40 8.05 1nkfA1 ALA 11 HA 0.01 0.11 0.32 -0.75 4.34 4.03 1nkfA1 ALA 11 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1nkfA1 GLU 12 H 0.01 -0.13 -1.19 -0.55 8.60 6.75 1nkfA1 GLU 12 HA 0.01 0.14 0.46 -0.75 4.29 4.14 1nkfA1 GLU 12 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 1nkfA1 GLU 12 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 1nkfA1 GLU 12 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1nkfA1 GLU 12 HG3 0.01 0.13 0.01 -0.04 2.34 2.45 1nkfA1 ALA 13 H 0.01 0.97 0.12 -0.55 8.40 8.95 1nkfA1 ALA 13 HA 0.00 -0.00 0.35 -0.75 4.34 3.94 1nkfA1 ALA 13 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 1nkfA1 ALA 14 H 0.01 0.35 -0.61 -0.55 8.40 7.60 1nkfA1 ALA 14 HA 0.00 -0.00 0.29 -0.75 4.34 3.88 1nkfA1 ALA 14 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 1nkfA1 ALA 15 H 0.00 0.63 -0.31 -0.55 8.40 8.18 1nkfA1 ALA 15 HA 0.00 0.08 0.68 -0.75 4.34 4.36 1nkfA1 ALA 15 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1nkfA1 GLN 16 H 0.00 0.30 -0.22 -0.55 8.47 8.01 1nkfA1 GLN 16 HA 0.00 0.17 0.56 -0.75 4.36 4.33 1nkfA1 GLN 16 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 1nkfA1 GLN 16 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 1nkfA1 GLN 16 HG2 0.01 0.10 -0.66 -0.04 2.40 1.81 1nkfA1 GLN 16 HG3 0.01 -0.24 -0.13 -0.04 2.39 1.99 1nkfA1 GLN 16 HE21 0.00 0.07 -0.27 -0.04 6.97 6.73 1nkfA1 GLN 16 HE22 0.00 0.04 -0.24 -0.04 7.69 7.45