============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 5.163 22.269 26.232 -99.200 -91.000 PHE 3 1.000 7.804 28.087 20.284 -99.200 -91.000 HIS 4 0.900 -0.484 31.565 15.118 -99.200 -91.000 HIS 6 0.900 -3.241 39.948 13.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2er7I1 HIS 2 HA -0.02 -0.02 0.17 -0.75 4.63 4.00 2er7I1 HIS 2 HB2 0.08 -0.04 0.12 -0.04 3.26 3.38 2er7I1 HIS 2 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.20 2er7I1 HIS 2 HD2 0.04 -0.01 0.02 -0.04 6.97 6.97 2er7I1 HIS 2 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2er7I1 PRO 3 HA 0.20 0.09 0.15 -0.51 4.44 4.37 2er7I1 PRO 3 HB2 0.05 0.07 -0.09 -0.04 2.28 2.26 2er7I1 PRO 3 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 2er7I1 PRO 3 HG2 -0.01 -0.01 0.00 -0.04 2.03 1.98 2er7I1 PRO 3 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2er7I1 PRO 3 HD2 -0.02 0.01 0.10 -0.04 3.68 3.73 2er7I1 PRO 3 HD3 -0.04 0.11 0.14 -0.04 3.65 3.82 2er7I1 PHE 4 H 0.33 0.11 0.20 -0.55 8.34 8.42 2er7I1 PHE 4 HA 0.07 0.17 0.68 -0.75 4.62 4.79 2er7I1 PHE 4 HB2 0.05 -0.02 0.12 -0.04 3.15 3.25 2er7I1 PHE 4 HB3 0.05 -0.04 -0.01 -0.04 3.06 3.02 2er7I1 PHE 4 HD2 0.04 -0.03 0.02 -0.04 7.28 7.26 2er7I1 PHE 4 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 2er7I1 PHE 4 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 2er7I1 HIS 5 H 0.17 0.21 0.08 -0.55 8.41 8.32 2er7I1 HIS 5 HA 0.08 0.22 0.51 -0.75 4.63 4.68 2er7I1 HIS 5 HB2 0.03 0.07 -0.21 -0.04 3.26 3.11 2er7I1 HIS 5 HB3 0.02 -0.00 0.04 -0.04 3.20 3.22 2er7I1 HIS 5 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.89 2er7I1 HIS 5 HE1 0.04 0.00 -0.03 -0.04 7.75 7.71 2er7I1 ILE 7 HA -0.02 -0.09 0.32 -0.75 4.18 3.63 2er7I1 ILE 7 HB -0.02 -0.00 0.07 -0.04 1.89 1.90 2er7I1 ILE 7 HG12 -0.06 -0.04 -0.20 -0.04 1.49 1.15 2er7I1 ILE 7 HG13 -0.02 -0.05 0.04 -0.04 1.21 1.14 2er7I1 ILE 7 HG23 -0.04 0.00 0.02 -0.04 0.93 0.87 2er7I1 ILE 7 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2er7I1 HIS 8 H 0.03 0.07 0.05 -0.55 8.41 8.01 2er7I1 HIS 8 HA -0.03 0.42 1.16 -0.75 4.63 5.43 2er7I1 HIS 8 HB2 -0.06 0.05 -0.09 -0.04 3.26 3.11 2er7I1 HIS 8 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 2er7I1 HIS 8 HD2 -0.01 0.07 0.03 -0.04 6.97 7.01 2er7I1 HIS 8 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69