============================================================================= 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 13 0.840 26.844 54.152 41.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxfS1 LEU 1 HA 0.00 -0.05 0.21 -0.75 4.35 3.76 3kxfS1 LEU 1 HB2 0.00 -0.07 0.04 -0.04 1.64 1.58 3kxfS1 LEU 1 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 3kxfS1 LEU 1 HG 0.00 0.25 -0.08 -0.04 1.64 1.77 3kxfS1 LEU 1 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 3kxfS1 LEU 1 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.79 3kxfS1 PRO 2 HA 0.01 0.05 0.57 -0.51 4.44 4.56 3kxfS1 PRO 2 HB2 0.01 0.07 -0.06 -0.04 2.28 2.25 3kxfS1 PRO 2 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 3kxfS1 PRO 2 HG2 0.00 0.02 -0.03 -0.04 2.03 1.99 3kxfS1 PRO 2 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3kxfS1 PRO 2 HD2 0.00 0.07 0.16 -0.04 3.68 3.86 3kxfS1 PRO 2 HD3 0.00 0.10 0.11 -0.04 3.65 3.83 3kxfS1 GLU 3 H 0.01 0.04 0.12 -0.55 8.60 8.22 3kxfS1 GLU 3 HA 0.00 0.11 0.37 -0.75 4.29 4.02 3kxfS1 GLU 3 HB2 0.00 -0.02 0.14 -0.04 2.09 2.16 3kxfS1 GLU 3 HB3 0.01 -0.06 0.15 -0.04 1.99 2.04 3kxfS1 GLU 3 HG2 0.00 0.14 -0.21 -0.04 2.34 2.23 3kxfS1 GLU 3 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 3kxfS1 PRO 4 HA 0.00 0.03 0.34 -0.51 4.44 4.30 3kxfS1 PRO 4 HB2 0.00 0.04 -0.06 -0.04 2.28 2.21 3kxfS1 PRO 4 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 3kxfS1 PRO 4 HG2 0.00 -0.03 0.04 -0.04 2.03 2.01 3kxfS1 PRO 4 HG3 0.00 0.13 0.07 -0.04 2.03 2.19 3kxfS1 PRO 4 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 3kxfS1 PRO 4 HD3 0.00 0.16 0.19 -0.04 3.65 3.96 3kxfS1 LEU 5 H 0.00 0.05 0.12 -0.55 8.37 8.00 3kxfS1 LEU 5 HA 0.00 0.08 0.36 -0.75 4.35 4.04 3kxfS1 LEU 5 HB2 0.00 -0.03 0.08 -0.04 1.64 1.66 3kxfS1 LEU 5 HB3 0.00 0.07 -0.00 -0.04 1.64 1.68 3kxfS1 LEU 5 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 3kxfS1 LEU 5 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3kxfS1 LEU 5 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 3kxfS1 PRO 6 HA -0.00 0.09 0.29 -0.51 4.44 4.31 3kxfS1 PRO 6 HB2 -0.00 -0.19 -0.08 -0.04 2.28 1.97 3kxfS1 PRO 6 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 3kxfS1 PRO 6 HG2 -0.00 -0.00 -0.55 -0.04 2.03 1.44 3kxfS1 PRO 6 HG3 -0.00 0.13 -0.24 -0.04 2.03 1.88 3kxfS1 PRO 6 HD2 0.00 0.04 0.01 -0.04 3.68 3.70 3kxfS1 PRO 6 HD3 -0.00 0.18 0.10 -0.04 3.65 3.89 3kxfS1 GLN 7 H -0.00 0.07 0.11 -0.55 8.47 8.11 3kxfS1 GLN 7 HA -0.00 0.13 0.56 -0.75 4.36 4.29 3kxfS1 GLN 7 HB2 -0.00 -0.09 0.15 -0.04 2.15 2.17 3kxfS1 GLN 7 HB3 -0.00 0.02 -0.00 -0.04 2.02 1.99 3kxfS1 GLN 7 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 3kxfS1 GLN 7 HG3 -0.00 0.03 0.05 -0.04 2.39 2.42 3kxfS1 GLN 7 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3kxfS1 GLN 7 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 3kxfS1 GLY 8 H -0.00 -0.04 -0.10 -0.55 8.43 7.74 3kxfS1 GLY 8 HA2 -0.00 0.10 0.46 -0.51 4.01 4.06 3kxfS1 GLY 8 HA3 -0.00 -0.07 0.35 -0.51 4.01 3.78 3kxfS1 GLN 9 H -0.00 0.12 0.10 -0.55 8.47 8.14 3kxfS1 GLN 9 HA 0.00 0.29 0.85 -0.75 4.36 4.74 3kxfS1 GLN 9 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 3kxfS1 GLN 9 HB3 0.00 0.03 -0.18 -0.04 2.02 1.83 3kxfS1 GLN 9 HG2 -0.00 -0.05 -0.06 -0.04 2.40 2.25 3kxfS1 GLN 9 HG3 -0.00 -0.04 -0.30 -0.04 2.39 2.01 3kxfS1 GLN 9 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 3kxfS1 GLN 9 HE22 -0.00 -0.06 -0.12 -0.04 7.69 7.47 3kxfS1 LEU 10 H 0.00 0.16 0.10 -0.55 8.37 8.09 3kxfS1 LEU 10 HA -0.00 0.07 0.60 -0.75 4.35 4.27 3kxfS1 LEU 10 HB2 0.01 0.00 0.14 -0.04 1.64 1.74 3kxfS1 LEU 10 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 3kxfS1 LEU 10 HG 0.02 0.06 -0.08 -0.04 1.64 1.60 3kxfS1 LEU 10 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3kxfS1 LEU 10 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3kxfS1 THR 11 H -0.01 0.15 0.20 -0.55 8.28 8.06 3kxfS1 THR 11 HA -0.01 0.04 0.50 -0.75 4.39 4.18 3kxfS1 THR 11 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 3kxfS1 THR 11 HG23 -0.03 0.05 -0.00 -0.04 1.22 1.19 3kxfS1 ALA 12 H 0.01 0.10 0.18 -0.55 8.40 8.14 3kxfS1 ALA 12 HA 0.10 0.09 0.57 -0.75 4.34 4.35 3kxfS1 ALA 12 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 3kxfS1 TYR 13 H 0.39 0.07 0.06 -0.55 8.29 8.26 3kxfS1 TYR 13 HA 0.00 0.14 0.27 -0.75 4.56 4.22 3kxfS1 TYR 13 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 3kxfS1 TYR 13 HB3 0.00 0.02 0.07 -0.04 2.98 3.03 3kxfS1 TYR 13 HD2 0.00 -0.03 0.05 -0.04 7.15 7.13 3kxfS1 TYR 13 HE2 0.00 0.01 0.00 -0.04 6.85 6.82