============================================================================= 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 5.651 -4.896 -4.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy9A4 CYS 1 HA 0.05 -0.08 0.12 -0.75 4.58 3.91 1xy9A4 CYS 1 HB2 0.02 -0.02 0.05 -0.04 2.97 2.99 1xy9A4 CYS 1 HB3 0.02 0.05 0.14 -0.04 2.97 3.14 1xy9A4 LYS 2 H 0.05 0.24 0.04 -0.55 8.42 8.19 1xy9A4 LYS 2 HA 0.10 -0.24 0.40 -0.75 4.32 3.83 1xy9A4 LYS 2 HB2 0.04 -0.11 0.16 -0.04 1.87 1.92 1xy9A4 LYS 2 HB3 0.03 0.28 -0.46 -0.04 1.79 1.59 1xy9A4 LYS 2 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 1xy9A4 LYS 2 HG3 -0.00 0.03 -0.17 -0.04 1.46 1.28 1xy9A4 LYS 2 HD2 0.04 -0.01 -1.09 -0.04 1.69 0.59 1xy9A4 LYS 2 HD3 0.05 -0.14 -0.20 -0.04 1.68 1.35 1xy9A4 LYS 2 HE2 0.02 -0.07 -0.13 -0.04 2.99 2.77 1xy9A4 LYS 2 HE3 0.00 0.04 -0.14 -0.04 2.99 2.86 1xy9A4 PHE 3 H 0.23 -0.06 0.12 -0.55 8.34 8.08 1xy9A4 PHE 3 HA 0.00 0.27 0.90 -0.75 4.62 5.03 1xy9A4 PHE 3 HB2 0.00 -0.11 0.16 -0.04 3.15 3.16 1xy9A4 PHE 3 HB3 0.00 0.07 0.04 -0.04 3.06 3.13 1xy9A4 PHE 3 HD2 0.00 -0.04 -0.09 -0.04 7.28 7.11 1xy9A4 PHE 3 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1xy9A4 PHE 3 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1xy9A4 ALA 4 H 0.17 0.00 0.08 -0.55 8.40 8.11 1xy9A4 ALA 4 HA 0.05 0.17 0.21 -0.75 4.34 4.01 1xy9A4 ALA 4 HB3 0.07 0.10 -0.01 -0.04 1.41 1.53 1xy9A4 THR 7 H 0.01 0.06 0.01 -0.55 8.28 7.80 1xy9A4 THR 7 HA 0.01 0.01 0.07 -0.75 4.39 3.72 1xy9A4 THR 7 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 1xy9A4 THR 7 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 1xy9A4 THR 9 H -0.00 0.05 0.01 -0.55 8.28 7.79 1xy9A4 THR 9 HA -0.00 -0.05 0.19 -0.75 4.39 3.77 1xy9A4 THR 9 HB 0.04 -0.25 0.07 -0.04 4.32 4.14 1xy9A4 THR 9 HG23 0.03 -0.01 -0.59 -0.04 1.22 0.60 1xy9A4 SER 10 H 0.04 -0.07 0.13 -0.55 8.46 8.01 1xy9A4 SER 10 HA 0.00 0.26 0.88 -0.75 4.49 4.88 1xy9A4 SER 10 HB2 0.00 -0.06 -0.05 -0.04 3.95 3.81 1xy9A4 SER 10 HB3 0.05 0.01 -0.09 -0.04 3.93 3.86 1xy9A4 CYS 11 H 0.03 -0.17 0.01 -0.55 8.50 7.82 1xy9A4 CYS 11 HA 0.02 0.12 0.21 -0.75 4.58 4.17 1xy9A4 CYS 11 HB2 0.02 0.09 0.11 -0.04 2.97 3.15 1xy9A4 CYS 11 HB3 0.02 0.05 0.17 -0.04 2.97 3.17