============================================================================= 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 5 1.000 97.761 20.778 33.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcsC1 THR 1 HA 0.01 -0.07 0.18 -0.75 4.39 3.76 1jcsC1 THR 1 HB 0.01 0.03 -0.02 -0.04 4.32 4.29 1jcsC1 THR 1 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1jcsC1 LYS 2 H 0.02 0.15 0.13 -0.55 8.42 8.16 1jcsC1 LYS 2 HA 0.03 0.19 0.83 -0.75 4.32 4.61 1jcsC1 LYS 2 HB2 0.06 0.04 0.03 -0.04 1.87 1.96 1jcsC1 LYS 2 HB3 0.03 0.06 -0.07 -0.04 1.79 1.77 1jcsC1 LYS 2 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.39 1jcsC1 LYS 2 HG3 0.02 -0.03 -0.11 -0.04 1.46 1.30 1jcsC1 LYS 2 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 1jcsC1 LYS 2 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1jcsC1 LYS 2 HE2 0.01 -0.05 -0.19 -0.04 2.99 2.72 1jcsC1 LYS 2 HE3 0.07 0.09 -0.10 -0.04 2.99 3.01 1jcsC1 CYS 3 H 0.07 0.16 0.12 -0.55 8.50 8.30 1jcsC1 CYS 3 HA 0.05 0.12 0.79 -0.75 4.58 4.79 1jcsC1 CYS 3 HB2 0.07 -0.03 0.12 -0.04 2.97 3.10 1jcsC1 CYS 3 HB3 0.09 0.09 -0.04 -0.04 2.97 3.07 1jcsC1 VAL 4 H 0.05 0.15 0.15 -0.55 8.24 8.03 1jcsC1 VAL 4 HA -0.02 0.12 0.76 -0.75 4.13 4.24 1jcsC1 VAL 4 HB -0.09 0.02 0.08 -0.04 2.12 2.09 1jcsC1 VAL 4 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 1jcsC1 VAL 4 HG23 -0.01 0.00 0.03 -0.04 0.95 0.94 1jcsC1 PHE 5 H -0.56 -0.02 0.21 -0.55 8.34 7.42 1jcsC1 PHE 5 HA 0.00 0.16 0.58 -0.75 4.62 4.60 1jcsC1 PHE 5 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 1jcsC1 PHE 5 HB3 0.00 0.06 -0.12 -0.04 3.06 2.96 1jcsC1 PHE 5 HD2 0.00 0.07 -0.16 -0.04 7.28 7.15 1jcsC1 PHE 5 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1jcsC1 PHE 5 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1jcsC1 MET 6 H -0.67 0.08 0.11 -0.55 8.47 7.44 1jcsC1 MET 6 HA -0.16 0.17 0.23 -0.75 4.52 4.00 1jcsC1 MET 6 HB2 -0.13 0.03 0.10 -0.04 2.15 2.11 1jcsC1 MET 6 HB3 -0.17 0.15 -0.15 -0.04 2.03 1.81 1jcsC1 MET 6 HG2 -1.04 -0.05 -0.05 -0.04 2.63 1.45 1jcsC1 MET 6 HG3 -0.34 0.00 0.04 -0.04 2.56 2.22 1jcsC1 MET 6 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03