============================================================================= 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 5.468 -2.032 -5.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy9A2 CYS 1 HA 0.02 -0.09 0.16 -0.75 4.58 3.91 1xy9A2 CYS 1 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1xy9A2 CYS 1 HB3 0.01 -0.00 0.13 -0.04 2.97 3.07 1xy9A2 LYS 2 H 0.04 0.08 0.05 -0.55 8.42 8.03 1xy9A2 LYS 2 HA 0.09 -0.01 0.34 -0.75 4.32 3.99 1xy9A2 LYS 2 HB2 0.04 0.07 -0.50 -0.04 1.87 1.44 1xy9A2 LYS 2 HB3 0.08 -0.04 0.10 -0.04 1.79 1.89 1xy9A2 LYS 2 HG2 0.04 0.10 0.05 -0.04 1.46 1.61 1xy9A2 LYS 2 HG3 0.03 -0.30 0.11 -0.04 1.46 1.26 1xy9A2 LYS 2 HD2 0.13 0.04 0.18 -0.04 1.69 1.99 1xy9A2 LYS 2 HD3 0.04 0.09 0.09 -0.04 1.68 1.86 1xy9A2 LYS 2 HE2 0.02 -0.14 0.15 -0.04 2.99 2.97 1xy9A2 LYS 2 HE3 0.11 0.02 0.14 -0.04 2.99 3.21 1xy9A2 PHE 3 H 0.30 0.03 0.12 -0.55 8.34 8.24 1xy9A2 PHE 3 HA 0.00 0.05 0.34 -0.75 4.62 4.26 1xy9A2 PHE 3 HB2 0.00 -0.09 0.21 -0.04 3.15 3.23 1xy9A2 PHE 3 HB3 0.00 0.09 0.11 -0.04 3.06 3.22 1xy9A2 PHE 3 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 1xy9A2 PHE 3 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 1xy9A2 PHE 3 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1xy9A2 ALA 4 H 0.19 0.01 -0.09 -0.55 8.40 7.97 1xy9A2 ALA 4 HA 0.05 0.19 0.08 -0.75 4.34 3.90 1xy9A2 ALA 4 HB3 0.03 0.12 0.14 -0.04 1.41 1.66 1xy9A2 THR 7 H 0.01 0.04 -0.01 -0.55 8.28 7.77 1xy9A2 THR 7 HA 0.00 0.03 0.10 -0.75 4.39 3.78 1xy9A2 THR 7 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1xy9A2 THR 7 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1xy9A2 THR 9 H 0.00 0.11 -0.25 -0.55 8.28 7.59 1xy9A2 THR 9 HA 0.00 -0.19 0.32 -0.75 4.39 3.78 1xy9A2 THR 9 HB 0.04 -0.07 -0.18 -0.04 4.32 4.07 1xy9A2 THR 9 HG23 0.05 -0.07 -0.05 -0.04 1.22 1.12 1xy9A2 SER 10 H 0.01 -0.00 0.11 -0.55 8.46 8.03 1xy9A2 SER 10 HA 0.00 0.17 0.51 -0.75 4.49 4.42 1xy9A2 SER 10 HB2 0.00 -0.03 0.12 -0.04 3.95 4.01 1xy9A2 SER 10 HB3 0.01 -0.08 0.09 -0.04 3.93 3.91 1xy9A2 CYS 11 H 0.02 -0.01 -0.16 -0.55 8.50 7.80 1xy9A2 CYS 11 HA 0.01 0.05 0.07 -0.75 4.58 3.96 1xy9A2 CYS 11 HB2 0.03 0.04 -0.13 -0.04 2.97 2.86 1xy9A2 CYS 11 HB3 0.02 0.04 -0.03 -0.04 2.97 2.96