============================================================================= 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 5.788 -2.360 -5.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy9A9 CYS 1 HA 0.00 -0.11 0.17 -0.75 4.58 3.89 1xy9A9 CYS 1 HB2 0.00 -0.00 0.07 -0.04 2.97 3.00 1xy9A9 CYS 1 HB3 0.01 0.03 0.14 -0.04 2.97 3.11 1xy9A9 LYS 2 H -0.00 0.07 0.05 -0.55 8.42 7.99 1xy9A9 LYS 2 HA 0.03 -0.01 0.35 -0.75 4.32 3.93 1xy9A9 LYS 2 HB2 0.04 0.08 -0.46 -0.04 1.87 1.48 1xy9A9 LYS 2 HB3 0.08 -0.03 0.12 -0.04 1.79 1.92 1xy9A9 LYS 2 HG2 0.04 0.08 0.05 -0.04 1.46 1.59 1xy9A9 LYS 2 HG3 0.05 -0.28 0.13 -0.04 1.46 1.32 1xy9A9 LYS 2 HD2 0.10 0.01 0.17 -0.04 1.69 1.93 1xy9A9 LYS 2 HD3 0.08 0.08 0.07 -0.04 1.68 1.87 1xy9A9 LYS 2 HE2 0.08 -0.11 0.10 -0.04 2.99 3.02 1xy9A9 LYS 2 HE3 0.17 -0.03 0.14 -0.04 2.99 3.23 1xy9A9 PHE 3 H 0.21 0.04 0.12 -0.55 8.34 8.16 1xy9A9 PHE 3 HA 0.00 0.04 0.34 -0.75 4.62 4.24 1xy9A9 PHE 3 HB2 0.00 -0.08 0.21 -0.04 3.15 3.23 1xy9A9 PHE 3 HB3 0.00 0.09 0.10 -0.04 3.06 3.21 1xy9A9 PHE 3 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1xy9A9 PHE 3 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 1xy9A9 PHE 3 HZ 0.00 -0.00 0.01 -0.04 7.32 7.28 1xy9A9 ALA 4 H 0.19 -0.00 -0.10 -0.55 8.40 7.93 1xy9A9 ALA 4 HA 0.07 0.21 0.09 -0.75 4.34 3.96 1xy9A9 ALA 4 HB3 0.09 0.11 0.14 -0.04 1.41 1.71 1xy9A9 THR 7 H 0.00 0.04 -0.02 -0.55 8.28 7.75 1xy9A9 THR 7 HA 0.00 0.02 0.08 -0.75 4.39 3.73 1xy9A9 THR 7 HB -0.00 -0.02 0.10 -0.04 4.32 4.35 1xy9A9 THR 7 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 1xy9A9 THR 9 H 0.00 0.04 -0.22 -0.55 8.28 7.56 1xy9A9 THR 9 HA 0.03 -0.16 0.24 -0.75 4.39 3.75 1xy9A9 THR 9 HB 0.04 -0.15 -0.06 -0.04 4.32 4.11 1xy9A9 THR 9 HG23 0.03 -0.06 -0.38 -0.04 1.22 0.77 1xy9A9 SER 10 H 0.04 -0.05 0.07 -0.55 8.46 7.97 1xy9A9 SER 10 HA 0.02 0.24 0.89 -0.75 4.49 4.89 1xy9A9 SER 10 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 1xy9A9 SER 10 HB3 0.03 -0.08 0.09 -0.04 3.93 3.92 1xy9A9 CYS 11 H 0.03 -0.01 -0.04 -0.55 8.50 7.94 1xy9A9 CYS 11 HA 0.01 0.16 0.28 -0.75 4.58 4.28 1xy9A9 CYS 11 HB2 0.01 0.04 0.01 -0.04 2.97 2.99 1xy9A9 CYS 11 HB3 0.02 -0.08 -0.06 -0.04 2.97 2.81