============================================================================= 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. PHE 2 1.000 37.858 68.313 105.869 -99.200 -91.000 HIS 3 0.900 45.108 66.241 98.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4aprI1 PRO 3 HA 0.20 -0.12 0.24 -0.51 4.44 4.25 4aprI1 PRO 3 HB2 0.08 0.07 -0.09 -0.04 2.28 2.30 4aprI1 PRO 3 HB3 0.07 -0.04 0.05 -0.04 2.02 2.06 4aprI1 PRO 3 HG2 0.05 -0.00 0.01 -0.04 2.03 2.04 4aprI1 PRO 3 HG3 0.04 -0.02 0.01 -0.04 2.03 2.02 4aprI1 PRO 3 HD2 0.05 -0.01 0.05 -0.04 3.68 3.73 4aprI1 PRO 3 HD3 0.06 -0.02 0.04 -0.04 3.65 3.69 4aprI1 PHE 4 H 0.34 0.08 0.12 -0.55 8.34 8.33 4aprI1 PHE 4 HA 0.04 0.17 0.74 -0.75 4.62 4.81 4aprI1 PHE 4 HB2 0.03 -0.01 0.08 -0.04 3.15 3.20 4aprI1 PHE 4 HB3 0.03 -0.02 0.08 -0.04 3.06 3.10 4aprI1 PHE 4 HD2 0.01 -0.09 -0.19 -0.04 7.28 6.98 4aprI1 PHE 4 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 4aprI1 PHE 4 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 4aprI1 HIS 5 H 0.13 0.20 0.08 -0.55 8.41 8.28 4aprI1 HIS 5 HA 0.06 0.15 0.39 -0.75 4.63 4.47 4aprI1 HIS 5 HB2 0.03 0.11 -0.05 -0.04 3.26 3.31 4aprI1 HIS 5 HB3 0.01 -0.00 -0.02 -0.04 3.20 3.15 4aprI1 HIS 5 HD2 0.01 -0.00 -0.03 -0.04 6.97 6.90 4aprI1 HIS 5 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 4aprI1 LEU 7 HA -0.09 0.01 0.17 -0.75 4.35 3.69 4aprI1 LEU 7 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 4aprI1 LEU 7 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 4aprI1 LEU 7 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 4aprI1 LEU 7 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 4aprI1 LEU 7 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84