============================================================================= 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 26.953 72.335 61.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkfA29 ASP 1 H -0.01 0.00 -0.01 -0.55 8.40 7.83 1nkfA29 ASP 1 HA 0.01 -0.10 0.12 -0.75 4.63 3.90 1nkfA29 ASP 1 HB2 -0.01 0.09 -0.07 -0.04 2.71 2.69 1nkfA29 ASP 1 HB3 0.00 0.08 -0.06 -0.04 2.70 2.69 1nkfA29 LYS 2 H 0.01 0.04 0.08 -0.55 8.42 8.00 1nkfA29 LYS 2 HA 0.01 0.21 0.45 -0.75 4.32 4.24 1nkfA29 LYS 2 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1nkfA29 LYS 2 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 1nkfA29 LYS 2 HG2 0.01 0.06 0.02 -0.04 1.46 1.51 1nkfA29 LYS 2 HG3 0.01 0.06 0.01 -0.04 1.46 1.49 1nkfA29 LYS 2 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 1nkfA29 LYS 2 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1nkfA29 LYS 2 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 1nkfA29 LYS 2 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1nkfA29 ASP 3 H 0.02 -0.12 -0.00 -0.55 8.40 7.75 1nkfA29 ASP 3 HA 0.01 0.26 0.74 -0.75 4.63 4.89 1nkfA29 ASP 3 HB2 0.01 0.08 -0.06 -0.04 2.71 2.71 1nkfA29 ASP 3 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 1nkfA29 GLY 4 H 0.02 -0.24 -0.01 -0.55 8.43 7.66 1nkfA29 GLY 4 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 1nkfA29 GLY 4 HA3 0.01 0.34 0.86 -0.51 4.01 4.71 1nkfA29 ASP 5 H 0.04 -0.15 0.16 -0.55 8.40 7.90 1nkfA29 ASP 5 HA 0.05 0.28 0.71 -0.75 4.63 4.91 1nkfA29 ASP 5 HB2 0.07 0.09 0.09 -0.04 2.71 2.92 1nkfA29 ASP 5 HB3 0.05 0.01 0.04 -0.04 2.70 2.76 1nkfA29 GLY 6 H 0.04 -0.09 0.00 -0.55 8.43 7.83 1nkfA29 GLY 6 HA2 -0.06 0.04 0.25 -0.51 4.01 3.73 1nkfA29 GLY 6 HA3 -0.01 0.29 0.83 -0.51 4.01 4.61 1nkfA29 TYR 7 H 0.15 -0.03 -0.04 -0.55 8.29 7.82 1nkfA29 TYR 7 HA 0.00 0.26 0.92 -0.75 4.56 4.98 1nkfA29 TYR 7 HB2 0.00 -0.05 -0.03 -0.04 3.06 2.93 1nkfA29 TYR 7 HB3 0.00 0.02 -0.11 -0.04 2.98 2.84 1nkfA29 TYR 7 HD2 0.00 -0.03 -0.19 -0.04 7.15 6.90 1nkfA29 TYR 7 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1nkfA29 ILE 8 H 0.06 0.28 0.12 -0.55 8.25 8.17 1nkfA29 ILE 8 HA 0.05 0.02 0.95 -0.75 4.18 4.45 1nkfA29 ILE 8 HB 0.01 0.06 0.15 -0.04 1.89 2.07 1nkfA29 ILE 8 HG12 0.00 0.15 -0.05 -0.04 1.49 1.56 1nkfA29 ILE 8 HG13 0.01 -0.17 -0.04 -0.04 1.21 0.97 1nkfA29 ILE 8 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1nkfA29 ILE 8 HD13 -0.02 0.00 -0.19 -0.04 0.88 0.63 1nkfA29 SER 9 H 0.04 0.08 0.15 -0.55 8.46 8.18 1nkfA29 SER 9 HA 0.04 0.22 0.57 -0.75 4.49 4.57 1nkfA29 SER 9 HB2 0.02 -0.06 0.06 -0.04 3.95 3.94 1nkfA29 SER 9 HB3 0.02 -0.02 0.15 -0.04 3.93 4.03 1nkfA29 ALA 10 H 0.02 0.20 0.17 -0.55 8.40 8.24 1nkfA29 ALA 10 HA 0.01 0.16 0.40 -0.75 4.34 4.16 1nkfA29 ALA 10 HB3 0.01 0.02 0.16 -0.04 1.41 1.57 1nkfA29 ALA 11 H 0.01 0.13 0.02 -0.55 8.40 8.02 1nkfA29 ALA 11 HA 0.01 0.12 0.33 -0.75 4.34 4.04 1nkfA29 ALA 11 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1nkfA29 GLU 12 H 0.01 -0.12 -1.22 -0.55 8.60 6.73 1nkfA29 GLU 12 HA 0.01 0.12 0.51 -0.75 4.29 4.18 1nkfA29 GLU 12 HB2 0.02 -0.09 0.10 -0.04 2.09 2.07 1nkfA29 GLU 12 HB3 0.02 0.10 0.17 -0.04 1.99 2.24 1nkfA29 GLU 12 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1nkfA29 GLU 12 HG3 0.01 0.11 0.08 -0.04 2.34 2.50 1nkfA29 ALA 13 H 0.02 1.06 0.15 -0.55 8.40 9.08 1nkfA29 ALA 13 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1nkfA29 ALA 13 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1nkfA29 ALA 14 H 0.01 0.35 -0.57 -0.55 8.40 7.64 1nkfA29 ALA 14 HA 0.00 0.00 0.28 -0.75 4.34 3.87 1nkfA29 ALA 14 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1nkfA29 ALA 15 H 0.01 0.53 -0.37 -0.55 8.40 8.02 1nkfA29 ALA 15 HA 0.00 0.10 0.70 -0.75 4.34 4.38 1nkfA29 ALA 15 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1nkfA29 GLN 16 H 0.00 0.40 -0.07 -0.55 8.47 8.26 1nkfA29 GLN 16 HA 0.00 0.11 0.31 -0.75 4.36 4.03 1nkfA29 GLN 16 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 1nkfA29 GLN 16 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.97 1nkfA29 GLN 16 HG2 0.01 0.05 -0.76 -0.04 2.40 1.65 1nkfA29 GLN 16 HG3 0.01 -0.20 -0.13 -0.04 2.39 2.03 1nkfA29 GLN 16 HE21 0.00 0.06 -0.31 -0.04 6.97 6.68 1nkfA29 GLN 16 HE22 0.00 0.10 -0.27 -0.04 7.69 7.48