============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 2 0.900 -2.221 20.669 73.334 -99.200 -91.000 PHE 6 1.000 -5.149 4.746 75.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ma3B1 ARG 8 HA -0.10 -0.03 0.10 -0.75 4.34 3.56 1ma3B1 HIS 9 H -0.13 0.24 0.05 -0.55 8.41 8.03 1ma3B1 HIS 9 HA -0.00 0.07 0.67 -0.75 4.63 4.61 1ma3B1 HIS 9 HB2 0.00 -0.02 0.20 -0.04 3.26 3.41 1ma3B1 HIS 9 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 1ma3B1 HIS 9 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 1ma3B1 HIS 9 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 1ma3B1 LYS 10 H 0.03 0.20 0.12 -0.55 8.42 8.22 1ma3B1 LYS 10 HA 0.03 0.17 0.49 -0.75 4.32 4.25 1ma3B1 LYS 10 HB2 0.01 0.00 0.09 -0.04 1.87 1.94 1ma3B1 LYS 10 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 1ma3B1 LYS 10 HG2 0.00 0.00 -0.12 -0.04 1.46 1.30 1ma3B1 LYS 10 HG3 -0.01 0.12 -0.10 -0.04 1.46 1.43 1ma3B1 LYS 10 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1ma3B1 LYS 10 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1ma3B1 LYS 10 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1ma3B1 LYS 10 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 1ma3B1 LEU 12 HA 0.03 -0.10 0.20 -0.75 4.35 3.73 1ma3B1 LEU 12 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 1ma3B1 LEU 12 HB3 0.03 0.00 -0.33 -0.04 1.64 1.30 1ma3B1 LEU 12 HG 0.04 0.02 0.21 -0.04 1.64 1.87 1ma3B1 LEU 12 HD13 0.06 -0.02 -0.37 -0.04 0.93 0.56 1ma3B1 LEU 12 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1ma3B1 MET 13 H 0.06 0.14 0.13 -0.55 8.47 8.25 1ma3B1 MET 13 HA 0.07 0.21 1.01 -0.75 4.52 5.05 1ma3B1 MET 13 HB2 0.03 0.03 -0.03 -0.04 2.15 2.15 1ma3B1 MET 13 HB3 0.04 -0.04 0.10 -0.04 2.03 2.09 1ma3B1 MET 13 HG2 0.02 -0.03 -0.31 -0.04 2.63 2.28 1ma3B1 MET 13 HG3 0.02 0.02 0.01 -0.04 2.56 2.57 1ma3B1 MET 13 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1ma3B1 PHE 14 H 0.12 0.28 0.13 -0.55 8.34 8.32 1ma3B1 PHE 14 HA 0.00 0.11 0.74 -0.75 4.62 4.73 1ma3B1 PHE 14 HB2 0.00 0.08 -0.14 -0.04 3.15 3.05 1ma3B1 PHE 14 HB3 0.00 0.00 -0.06 -0.04 3.06 2.97 1ma3B1 PHE 14 HD2 0.00 0.01 -0.06 -0.04 7.28 7.18 1ma3B1 PHE 14 HE2 0.00 -0.00 -0.10 -0.04 7.38 7.24 1ma3B1 PHE 14 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 1ma3B1 LYS 15 H -0.44 0.27 0.12 -0.55 8.42 7.82 1ma3B1 LYS 15 HA -0.41 0.14 0.91 -0.75 4.32 4.20 1ma3B1 LYS 15 HB2 -0.19 0.03 0.10 -0.04 1.87 1.77 1ma3B1 LYS 15 HB3 -0.18 -0.01 0.00 -0.04 1.79 1.56 1ma3B1 LYS 15 HG2 -0.11 0.05 -0.09 -0.04 1.46 1.27 1ma3B1 LYS 15 HG3 -0.10 -0.07 -0.29 -0.04 1.46 0.95 1ma3B1 LYS 15 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.56 1ma3B1 LYS 15 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.54 1ma3B1 LYS 15 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1ma3B1 LYS 15 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.84 1ma3B1 THR 16 H -0.40 0.15 0.03 -0.55 8.28 7.52 1ma3B1 THR 16 HA -0.32 0.11 0.17 -0.75 4.39 3.60 1ma3B1 THR 16 HB -0.08 0.02 0.07 -0.04 4.32 4.28 1ma3B1 THR 16 HG23 0.05 0.01 0.03 -0.04 1.22 1.27