============================================================================= 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 3.832 -4.930 -4.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy9A6 CYS 1 HA 0.06 -0.08 0.16 -0.75 4.58 3.97 1xy9A6 CYS 1 HB2 0.02 0.01 0.07 -0.04 2.97 3.04 1xy9A6 CYS 1 HB3 0.02 0.01 0.16 -0.04 2.97 3.13 1xy9A6 LYS 2 H 0.11 0.25 0.06 -0.55 8.42 8.29 1xy9A6 LYS 2 HA 0.11 -0.12 0.42 -0.75 4.32 3.97 1xy9A6 LYS 2 HB2 0.05 -0.03 0.16 -0.04 1.87 2.01 1xy9A6 LYS 2 HB3 0.04 0.18 -0.46 -0.04 1.79 1.51 1xy9A6 LYS 2 HG2 0.02 0.01 -0.13 -0.04 1.46 1.33 1xy9A6 LYS 2 HG3 0.03 0.03 -0.16 -0.04 1.46 1.32 1xy9A6 LYS 2 HD2 0.06 -0.01 -1.11 -0.04 1.69 0.58 1xy9A6 LYS 2 HD3 0.05 -0.10 -0.20 -0.04 1.68 1.40 1xy9A6 LYS 2 HE2 0.02 -0.11 -0.17 -0.04 2.99 2.69 1xy9A6 LYS 2 HE3 0.02 0.02 -0.12 -0.04 2.99 2.87 1xy9A6 PHE 3 H 0.23 0.01 0.12 -0.55 8.34 8.15 1xy9A6 PHE 3 HA 0.00 0.25 0.89 -0.75 4.62 5.01 1xy9A6 PHE 3 HB2 0.00 -0.11 0.15 -0.04 3.15 3.15 1xy9A6 PHE 3 HB3 0.00 0.08 0.02 -0.04 3.06 3.11 1xy9A6 PHE 3 HD2 0.00 -0.04 -0.13 -0.04 7.28 7.07 1xy9A6 PHE 3 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1xy9A6 PHE 3 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1xy9A6 ALA 4 H 0.17 0.02 0.07 -0.55 8.40 8.11 1xy9A6 ALA 4 HA 0.04 0.17 0.23 -0.75 4.34 4.03 1xy9A6 ALA 4 HB3 0.05 0.08 -0.02 -0.04 1.41 1.49 1xy9A6 THR 7 H 0.01 0.04 0.01 -0.55 8.28 7.79 1xy9A6 THR 7 HA 0.00 0.00 0.07 -0.75 4.39 3.71 1xy9A6 THR 7 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 1xy9A6 THR 7 HG23 -0.00 0.00 0.04 -0.04 1.22 1.21 1xy9A6 THR 9 H -0.03 0.02 -0.03 -0.55 8.28 7.69 1xy9A6 THR 9 HA -0.08 -0.11 0.18 -0.75 4.39 3.62 1xy9A6 THR 9 HB 0.04 -0.28 0.06 -0.04 4.32 4.10 1xy9A6 THR 9 HG23 0.03 -0.05 -0.46 -0.04 1.22 0.70 1xy9A6 SER 10 H -0.02 -0.00 0.05 -0.55 8.46 7.94 1xy9A6 SER 10 HA -0.08 0.17 0.69 -0.75 4.49 4.51 1xy9A6 SER 10 HB2 -0.04 -0.06 0.03 -0.04 3.95 3.84 1xy9A6 SER 10 HB3 0.01 0.00 -0.01 -0.04 3.93 3.90 1xy9A6 CYS 11 H 0.01 0.08 -0.06 -0.55 8.50 7.98 1xy9A6 CYS 11 HA -0.00 0.28 0.72 -0.75 4.58 4.81 1xy9A6 CYS 11 HB2 0.01 0.03 0.06 -0.04 2.97 3.03 1xy9A6 CYS 11 HB3 0.01 0.02 -0.02 -0.04 2.97 2.93