============================================================================= 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 3.705 -4.738 -4.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy9A3 CYS 1 HA 0.04 -0.12 0.16 -0.75 4.58 3.90 1xy9A3 CYS 1 HB2 0.01 -0.02 0.06 -0.04 2.97 2.99 1xy9A3 CYS 1 HB3 0.02 0.02 0.15 -0.04 2.97 3.12 1xy9A3 LYS 2 H 0.03 0.20 0.06 -0.55 8.42 8.15 1xy9A3 LYS 2 HA 0.10 -0.17 0.38 -0.75 4.32 3.88 1xy9A3 LYS 2 HB2 0.04 -0.09 0.14 -0.04 1.87 1.92 1xy9A3 LYS 2 HB3 0.02 0.24 -0.47 -0.04 1.79 1.55 1xy9A3 LYS 2 HG2 0.01 0.01 -0.14 -0.04 1.46 1.29 1xy9A3 LYS 2 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.27 1xy9A3 LYS 2 HD2 0.04 -0.03 -1.10 -0.04 1.69 0.56 1xy9A3 LYS 2 HD3 0.05 -0.12 -0.18 -0.04 1.68 1.38 1xy9A3 LYS 2 HE2 0.02 -0.06 -0.13 -0.04 2.99 2.78 1xy9A3 LYS 2 HE3 0.00 0.04 -0.14 -0.04 2.99 2.85 1xy9A3 PHE 3 H 0.23 -0.01 0.14 -0.55 8.34 8.14 1xy9A3 PHE 3 HA 0.00 0.26 0.91 -0.75 4.62 5.03 1xy9A3 PHE 3 HB2 0.00 -0.11 0.18 -0.04 3.15 3.18 1xy9A3 PHE 3 HB3 0.00 0.08 0.01 -0.04 3.06 3.10 1xy9A3 PHE 3 HD2 0.00 -0.06 -0.05 -0.04 7.28 7.13 1xy9A3 PHE 3 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1xy9A3 PHE 3 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1xy9A3 ALA 4 H 0.16 -0.01 0.09 -0.55 8.40 8.09 1xy9A3 ALA 4 HA 0.05 0.18 0.25 -0.75 4.34 4.06 1xy9A3 ALA 4 HB3 0.08 0.08 -0.02 -0.04 1.41 1.50 1xy9A3 THR 7 H 0.01 0.06 -0.00 -0.55 8.28 7.80 1xy9A3 THR 7 HA 0.01 0.03 0.09 -0.75 4.39 3.76 1xy9A3 THR 7 HB 0.00 -0.02 0.13 -0.04 4.32 4.40 1xy9A3 THR 7 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 1xy9A3 THR 9 H 0.01 0.05 -0.16 -0.55 8.28 7.63 1xy9A3 THR 9 HA 0.01 -0.12 0.29 -0.75 4.39 3.82 1xy9A3 THR 9 HB 0.12 -0.22 0.05 -0.04 4.32 4.24 1xy9A3 THR 9 HG23 0.07 -0.06 -0.08 -0.04 1.22 1.12 1xy9A3 SER 10 H 0.11 -0.01 0.02 -0.55 8.46 8.03 1xy9A3 SER 10 HA 0.03 0.06 0.39 -0.75 4.49 4.21 1xy9A3 SER 10 HB2 0.10 -0.03 0.07 -0.04 3.95 4.05 1xy9A3 SER 10 HB3 0.09 -0.05 -0.01 -0.04 3.93 3.91 1xy9A3 CYS 11 H 0.05 0.30 -0.35 -0.55 8.50 7.95 1xy9A3 CYS 11 HA 0.02 0.17 0.18 -0.75 4.58 4.19 1xy9A3 CYS 11 HB2 0.01 -0.01 0.10 -0.04 2.97 3.03 1xy9A3 CYS 11 HB3 0.02 0.13 -0.33 -0.04 2.97 2.75