============================================================================= 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 6.819 -0.966 1.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2socA1 CYS 2 H 0.04 0.12 -0.00 -0.55 8.50 8.11 2socA1 CYS 2 HA 0.05 -0.15 -0.02 -0.75 4.58 3.70 2socA1 CYS 2 HB2 0.03 0.06 -0.03 -0.04 2.97 2.99 2socA1 CYS 2 HB3 0.04 0.01 0.05 -0.04 2.97 3.04 2socA1 PHE 3 H 0.12 0.07 -0.04 -0.55 8.34 7.94 2socA1 PHE 3 HA 0.00 0.20 0.38 -0.75 4.62 4.45 2socA1 PHE 3 HB2 0.00 0.12 -0.18 -0.04 3.15 3.05 2socA1 PHE 3 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 2socA1 PHE 3 HD2 0.00 0.02 0.07 -0.04 7.28 7.33 2socA1 PHE 3 HE2 0.00 0.01 0.02 -0.04 7.38 7.36 2socA1 PHE 3 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2socA1 LYS 5 H -0.01 0.17 0.09 -0.55 8.42 8.11 2socA1 LYS 5 HA -0.01 -0.01 0.24 -0.75 4.32 3.79 2socA1 LYS 5 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 2socA1 LYS 5 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 2socA1 LYS 5 HG2 0.00 0.01 0.01 -0.04 1.46 1.45 2socA1 LYS 5 HG3 0.01 0.02 -0.02 -0.04 1.46 1.42 2socA1 LYS 5 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.68 2socA1 LYS 5 HD3 -0.01 0.00 0.04 -0.04 1.68 1.68 2socA1 LYS 5 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2socA1 LYS 5 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2socA1 THR 6 H 0.03 0.21 -0.45 -0.55 8.28 7.52 2socA1 THR 6 HA 0.02 0.13 0.50 -0.75 4.39 4.29 2socA1 THR 6 HB 0.03 0.07 0.04 -0.04 4.32 4.42 2socA1 THR 6 HG23 0.04 0.02 0.02 -0.04 1.22 1.27 2socA1 CYS 7 H 0.01 -0.00 -0.43 -0.55 8.50 7.53 2socA1 CYS 7 HA 0.01 0.11 0.33 -0.75 4.58 4.28 2socA1 CYS 7 HB2 -0.01 0.04 -0.02 -0.04 2.97 2.94 2socA1 CYS 7 HB3 -0.00 0.06 0.01 -0.04 2.97 3.00