============================================================================= 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 6.101 0.868 1.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1socA1 CYS 2 H 0.06 0.15 -0.01 -0.55 8.50 8.16 1socA1 CYS 2 HA 0.06 -0.12 0.26 -0.75 4.58 4.02 1socA1 CYS 2 HB2 0.03 -0.02 0.06 -0.04 2.97 3.00 1socA1 CYS 2 HB3 0.04 0.01 0.10 -0.04 2.97 3.06 1socA1 PHE 3 H 0.15 0.64 0.13 -0.55 8.34 8.70 1socA1 PHE 3 HA 0.00 0.19 0.65 -0.75 4.62 4.71 1socA1 PHE 3 HB2 0.00 0.00 -0.12 -0.04 3.15 2.99 1socA1 PHE 3 HB3 0.00 0.06 0.14 -0.04 3.06 3.22 1socA1 PHE 3 HD2 0.00 0.01 0.06 -0.04 7.28 7.31 1socA1 PHE 3 HE2 0.00 -0.00 0.02 -0.04 7.38 7.35 1socA1 PHE 3 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1socA1 LYS 5 H -0.05 0.12 0.05 -0.55 8.42 7.98 1socA1 LYS 5 HA -0.01 -0.03 0.16 -0.75 4.32 3.69 1socA1 LYS 5 HB2 0.00 0.00 0.11 -0.04 1.87 1.94 1socA1 LYS 5 HB3 0.00 -0.01 0.04 -0.04 1.79 1.79 1socA1 LYS 5 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1socA1 LYS 5 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 1socA1 LYS 5 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1socA1 LYS 5 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 1socA1 LYS 5 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1socA1 LYS 5 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1socA1 THR 6 H 0.05 0.34 0.51 -0.55 8.28 8.63 1socA1 THR 6 HA 0.05 0.10 0.67 -0.75 4.39 4.45 1socA1 THR 6 HB 0.08 -0.02 0.12 -0.04 4.32 4.46 1socA1 THR 6 HG23 0.07 -0.01 0.06 -0.04 1.22 1.30 1socA1 CYS 7 H 0.03 0.50 -0.17 -0.55 8.50 8.31 1socA1 CYS 7 HA 0.05 0.11 0.59 -0.75 4.58 4.57 1socA1 CYS 7 HB2 0.02 -0.04 -0.47 -0.04 2.97 2.44 1socA1 CYS 7 HB3 0.01 0.08 -0.17 -0.04 2.97 2.85