============================================================================= 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. PHE 3 1.000 4.325 -4.497 -4.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy9A5 CYS 1 HA 0.00 -0.10 0.15 -0.75 4.58 3.87 1xy9A5 CYS 1 HB2 0.00 0.01 0.02 -0.04 2.97 2.96 1xy9A5 CYS 1 HB3 -0.00 0.02 0.08 -0.04 2.97 3.03 1xy9A5 LYS 2 H -0.05 0.18 -0.06 -0.55 8.42 7.93 1xy9A5 LYS 2 HA 0.05 -0.14 0.41 -0.75 4.32 3.89 1xy9A5 LYS 2 HB2 -0.00 0.18 -0.45 -0.04 1.87 1.55 1xy9A5 LYS 2 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.73 1xy9A5 LYS 2 HG2 0.03 0.05 0.18 -0.04 1.46 1.67 1xy9A5 LYS 2 HG3 0.01 0.01 0.04 -0.04 1.46 1.49 1xy9A5 LYS 2 HD2 0.03 0.02 -0.30 -0.04 1.69 1.40 1xy9A5 LYS 2 HD3 0.04 -0.12 -0.03 -0.04 1.68 1.52 1xy9A5 LYS 2 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1xy9A5 LYS 2 HE3 0.01 0.05 -0.02 -0.04 2.99 3.00 1xy9A5 PHE 3 H 0.21 0.01 0.10 -0.55 8.34 8.11 1xy9A5 PHE 3 HA 0.00 0.20 0.69 -0.75 4.62 4.76 1xy9A5 PHE 3 HB2 0.00 -0.09 0.17 -0.04 3.15 3.18 1xy9A5 PHE 3 HB3 0.00 0.07 0.04 -0.04 3.06 3.13 1xy9A5 PHE 3 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.18 1xy9A5 PHE 3 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1xy9A5 PHE 3 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1xy9A5 ALA 4 H 0.17 0.02 0.04 -0.55 8.40 8.08 1xy9A5 ALA 4 HA 0.06 0.17 0.19 -0.75 4.34 4.01 1xy9A5 ALA 4 HB3 0.08 0.09 -0.02 -0.04 1.41 1.52 1xy9A5 THR 7 H 0.01 0.05 0.01 -0.55 8.28 7.80 1xy9A5 THR 7 HA 0.01 0.00 0.07 -0.75 4.39 3.72 1xy9A5 THR 7 HB 0.01 -0.01 0.12 -0.04 4.32 4.39 1xy9A5 THR 7 HG23 0.00 0.00 0.03 -0.04 1.22 1.22 1xy9A5 THR 9 H 0.02 0.02 -0.02 -0.55 8.28 7.76 1xy9A5 THR 9 HA 0.10 -0.13 0.17 -0.75 4.39 3.77 1xy9A5 THR 9 HB 0.08 -0.21 0.01 -0.04 4.32 4.16 1xy9A5 THR 9 HG23 0.04 -0.04 -0.74 -0.04 1.22 0.43 1xy9A5 SER 10 H 0.09 0.05 -0.02 -0.55 8.46 8.03 1xy9A5 SER 10 HA 0.06 0.14 0.63 -0.75 4.49 4.57 1xy9A5 SER 10 HB2 0.10 -0.09 0.04 -0.04 3.95 3.95 1xy9A5 SER 10 HB3 0.04 0.03 -0.00 -0.04 3.93 3.96 1xy9A5 CYS 11 H 0.03 0.28 -0.10 -0.55 8.50 8.17 1xy9A5 CYS 11 HA 0.02 0.14 0.13 -0.75 4.58 4.12 1xy9A5 CYS 11 HB2 0.01 -0.01 0.08 -0.04 2.97 3.00 1xy9A5 CYS 11 HB3 0.02 0.27 0.10 -0.04 2.97 3.32