============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 7.549 2.820 11.215 -99.200 -91.000 TYR 5 0.840 3.002 -5.739 16.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nxmP1 ALA 2 HA -0.01 -0.04 0.14 -0.75 4.34 3.67 2nxmP1 ALA 2 HB3 -0.02 -0.04 0.05 -0.04 1.41 1.36 2nxmP1 GLN 3 H -0.06 0.14 0.11 -0.55 8.47 8.11 2nxmP1 GLN 3 HA -0.26 0.26 1.07 -0.75 4.36 4.67 2nxmP1 GLN 3 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 2nxmP1 GLN 3 HB3 -0.64 -0.02 -0.05 -0.04 2.02 1.26 2nxmP1 GLN 3 HG2 -0.01 -0.04 -0.46 -0.04 2.40 1.86 2nxmP1 GLN 3 HG3 0.13 -0.02 -0.09 -0.04 2.39 2.37 2nxmP1 GLN 3 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2nxmP1 GLN 3 HE22 0.00 0.00 -0.10 -0.04 7.69 7.55 2nxmP1 THR 4 H -0.68 0.23 0.05 -0.55 8.28 7.33 2nxmP1 THR 4 HA -0.24 0.11 0.72 -0.75 4.39 4.23 2nxmP1 THR 4 HB -0.15 0.04 0.15 -0.04 4.32 4.32 2nxmP1 THR 4 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2nxmP1 PHE 5 H -0.02 0.20 0.07 -0.55 8.34 8.04 2nxmP1 PHE 5 HA 0.04 0.25 0.52 -0.75 4.62 4.67 2nxmP1 PHE 5 HB2 0.02 -0.00 0.12 -0.04 3.15 3.24 2nxmP1 PHE 5 HB3 0.00 0.03 0.08 -0.04 3.06 3.13 2nxmP1 PHE 5 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 2nxmP1 PHE 5 HE2 0.01 0.04 -0.08 -0.04 7.38 7.30 2nxmP1 PHE 5 HZ 0.01 0.02 -0.08 -0.04 7.32 7.23 2nxmP1 TYR 6 H 0.17 0.14 -0.42 -0.55 8.29 7.62 2nxmP1 TYR 6 HA 0.04 0.02 0.63 -0.75 4.56 4.50 2nxmP1 TYR 6 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 2nxmP1 TYR 6 HB3 -0.00 0.05 0.08 -0.04 2.98 3.06 2nxmP1 TYR 6 HD2 0.01 0.01 -0.05 -0.04 7.15 7.07 2nxmP1 TYR 6 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 2nxmP1 VAL 7 H -0.27 0.20 0.18 -0.55 8.24 7.79 2nxmP1 VAL 7 HA -0.29 0.17 0.79 -0.75 4.13 4.05 2nxmP1 VAL 7 HB -0.10 -0.01 0.10 -0.04 2.12 2.07 2nxmP1 VAL 7 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.58 2nxmP1 VAL 7 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 2nxmP1 ASP 8 H -0.33 0.26 0.03 -0.55 8.40 7.81 2nxmP1 ASP 8 HA -0.21 0.10 0.81 -0.75 4.63 4.58 2nxmP1 ASP 8 HB2 -0.01 0.03 -0.02 -0.04 2.71 2.67 2nxmP1 ASP 8 HB3 -0.09 0.03 0.10 -0.04 2.70 2.69 2nxmP1 GLY 9 H -0.06 0.18 0.01 -0.55 8.43 8.02 2nxmP1 GLY 9 HA2 -0.04 0.20 0.34 -0.51 4.01 4.01 2nxmP1 GLY 9 HA3 -0.04 0.06 0.09 -0.51 4.01 3.61