============================================================================= 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 3 1.000 97.992 20.554 33.131 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcrC1 CYS 1 HA 0.03 -0.06 0.18 -0.75 4.58 3.97 1jcrC1 CYS 1 HB2 0.06 0.05 0.08 -0.04 2.97 3.12 1jcrC1 CYS 1 HB3 0.03 -0.03 0.07 -0.04 2.97 3.00 1jcrC1 VAL 2 H 0.07 0.28 0.20 -0.55 8.24 8.24 1jcrC1 VAL 2 HA 0.10 0.13 0.53 -0.75 4.13 4.15 1jcrC1 VAL 2 HB -0.05 -0.11 0.14 -0.04 2.12 2.06 1jcrC1 VAL 2 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1jcrC1 VAL 2 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1jcrC1 PHE 3 H -0.23 -0.03 0.19 -0.55 8.34 7.72 1jcrC1 PHE 3 HA 0.00 0.14 0.56 -0.75 4.62 4.57 1jcrC1 PHE 3 HB2 0.00 -0.01 0.10 -0.04 3.15 3.20 1jcrC1 PHE 3 HB3 0.00 0.11 -0.19 -0.04 3.06 2.94 1jcrC1 PHE 3 HD2 0.00 -0.01 -0.17 -0.04 7.28 7.06 1jcrC1 PHE 3 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 1jcrC1 PHE 3 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1jcrC1 MET 4 H -0.78 0.11 0.11 -0.55 8.47 7.36 1jcrC1 MET 4 HA -0.21 0.18 0.31 -0.75 4.52 4.05 1jcrC1 MET 4 HB2 -0.16 0.03 0.09 -0.04 2.15 2.07 1jcrC1 MET 4 HB3 -0.25 0.13 -0.26 -0.04 2.03 1.61 1jcrC1 MET 4 HG2 -1.17 -0.04 -0.06 -0.04 2.63 1.33 1jcrC1 MET 4 HG3 -0.39 0.00 0.04 -0.04 2.56 2.17 1jcrC1 MET 4 HE3 -0.05 0.00 0.01 -0.04 2.10 2.03