============================================================================= 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. TYR 2 0.840 2.945 5.109 4.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl9A19 CYS 3 H 0.04 0.01 0.07 -0.55 8.50 8.07 1yl9A19 CYS 3 HA 0.03 -0.38 -0.01 -0.75 4.58 3.47 1yl9A19 CYS 3 HB2 0.04 0.06 0.05 -0.04 2.97 3.07 1yl9A19 CYS 3 HB3 0.01 0.02 0.14 -0.04 2.97 3.10 1yl9A19 TYR 4 H 0.15 0.17 -0.06 -0.55 8.29 7.99 1yl9A19 TYR 4 HA 0.00 0.22 0.29 -0.75 4.56 4.31 1yl9A19 TYR 4 HB2 0.00 0.02 0.04 -0.04 3.06 3.07 1yl9A19 TYR 4 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 1yl9A19 TYR 4 HD2 0.00 -0.01 0.02 -0.04 7.15 7.13 1yl9A19 TYR 4 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 1yl9A19 LYS 6 H -0.03 0.45 -0.08 -0.55 8.42 8.21 1yl9A19 LYS 6 HA -0.00 -0.01 0.13 -0.75 4.32 3.68 1yl9A19 LYS 6 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 1yl9A19 LYS 6 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1yl9A19 LYS 6 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.42 1yl9A19 LYS 6 HG3 -0.02 0.01 0.03 -0.04 1.46 1.45 1yl9A19 LYS 6 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.68 1yl9A19 LYS 6 HD3 -0.03 0.05 0.10 -0.04 1.68 1.76 1yl9A19 LYS 6 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1yl9A19 LYS 6 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.95 1yl9A19 THR 7 H 0.02 0.16 -0.58 -0.55 8.28 7.32 1yl9A19 THR 7 HA 0.02 0.15 0.28 -0.75 4.39 4.09 1yl9A19 THR 7 HB 0.04 0.11 0.02 -0.04 4.32 4.46 1yl9A19 THR 7 HG23 0.07 -0.08 -0.20 -0.04 1.22 0.96 1yl9A19 CYS 8 H 0.03 -0.08 -0.52 -0.55 8.50 7.38 1yl9A19 CYS 8 HA 0.02 -0.24 0.26 -0.75 4.58 3.87 1yl9A19 CYS 8 HB2 0.01 0.17 -0.10 -0.04 2.97 3.01 1yl9A19 CYS 8 HB3 0.01 0.03 0.09 -0.04 2.97 3.05 1yl9A19 THR 9 H 0.03 -0.08 -0.20 -0.55 8.28 7.47 1yl9A19 THR 9 HA 0.01 0.22 0.04 -0.75 4.39 3.91 1yl9A19 THR 9 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1yl9A19 THR 9 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13