============================================================================= 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 2 1.000 5.901 -1.702 1.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2socA2 CYS 2 H 0.05 0.17 0.01 -0.55 8.50 8.19 2socA2 CYS 2 HA 0.05 -0.19 0.19 -0.75 4.58 3.88 2socA2 CYS 2 HB2 0.03 0.01 0.05 -0.04 2.97 3.02 2socA2 CYS 2 HB3 0.05 0.02 0.11 -0.04 2.97 3.11 2socA2 PHE 3 H 0.11 0.08 0.06 -0.55 8.34 8.03 2socA2 PHE 3 HA 0.00 0.22 0.35 -0.75 4.62 4.44 2socA2 PHE 3 HB2 0.00 0.15 -0.13 -0.04 3.15 3.13 2socA2 PHE 3 HB3 0.00 -0.03 0.03 -0.04 3.06 3.01 2socA2 PHE 3 HD2 0.00 0.01 0.05 -0.04 7.28 7.30 2socA2 PHE 3 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 2socA2 PHE 3 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2socA2 LYS 5 H -0.04 0.05 0.10 -0.55 8.42 7.97 2socA2 LYS 5 HA -0.03 -0.01 0.27 -0.75 4.32 3.79 2socA2 LYS 5 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 2socA2 LYS 5 HB3 0.01 -0.02 0.17 -0.04 1.79 1.92 2socA2 LYS 5 HG2 0.00 0.01 -0.11 -0.04 1.46 1.33 2socA2 LYS 5 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.46 2socA2 LYS 5 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2socA2 LYS 5 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2socA2 LYS 5 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2socA2 LYS 5 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2socA2 THR 6 H 0.01 0.18 -0.69 -0.55 8.28 7.23 2socA2 THR 6 HA 0.01 0.15 0.38 -0.75 4.39 4.17 2socA2 THR 6 HB 0.02 0.07 0.00 -0.04 4.32 4.37 2socA2 THR 6 HG23 0.03 0.03 0.01 -0.04 1.22 1.24 2socA2 CYS 7 H 0.01 -0.05 -0.06 -0.55 8.50 7.84 2socA2 CYS 7 HA -0.00 0.23 0.43 -0.75 4.58 4.48 2socA2 CYS 7 HB2 0.00 0.07 0.02 -0.04 2.97 3.02 2socA2 CYS 7 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94