============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 4.565 22.602 26.312 -99.200 -91.000 PHE 3 1.000 7.509 28.190 20.155 -99.200 -91.000 HIS 6 0.900 -2.778 40.266 15.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oexB1 HIS 401 HA -0.00 -0.03 0.17 -0.75 4.63 4.02 1oexB1 HIS 401 HB2 0.09 -0.04 0.10 -0.04 3.26 3.37 1oexB1 HIS 401 HB3 -0.00 -0.00 0.07 -0.04 3.20 3.22 1oexB1 HIS 401 HD2 0.04 -0.01 0.01 -0.04 6.97 6.96 1oexB1 HIS 401 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1oexB1 PRO 402 HA 0.20 -0.00 0.34 -0.51 4.44 4.47 1oexB1 PRO 402 HB2 0.06 0.04 -0.07 -0.04 2.28 2.27 1oexB1 PRO 402 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1oexB1 PRO 402 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1oexB1 PRO 402 HG3 0.00 0.00 0.06 -0.04 2.03 2.05 1oexB1 PRO 402 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 1oexB1 PRO 402 HD3 -0.03 0.19 0.15 -0.04 3.65 3.93 1oexB1 PHE 403 H 0.37 0.12 0.22 -0.55 8.34 8.50 1oexB1 PHE 403 HA 0.02 0.13 0.80 -0.75 4.62 4.81 1oexB1 PHE 403 HB2 0.01 -0.02 0.10 -0.04 3.15 3.20 1oexB1 PHE 403 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.96 1oexB1 PHE 403 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 1oexB1 PHE 403 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 1oexB1 PHE 403 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.25 1oexB1 ALA 404 H 0.07 0.21 0.06 -0.55 8.40 8.20 1oexB1 ALA 404 HA 0.08 0.22 0.56 -0.75 4.34 4.45 1oexB1 ALA 404 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1oexB1 ILE 406 HA 0.06 -0.09 0.29 -0.75 4.18 3.68 1oexB1 ILE 406 HB 0.03 -0.03 0.06 -0.04 1.89 1.91 1oexB1 ILE 406 HG12 0.02 0.11 -0.24 -0.04 1.49 1.35 1oexB1 ILE 406 HG13 0.04 -0.06 0.03 -0.04 1.21 1.18 1oexB1 ILE 406 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1oexB1 ILE 406 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1oexB1 HIS 407 H 0.14 0.09 0.06 -0.55 8.41 8.14 1oexB1 HIS 407 HA 0.01 0.25 0.63 -0.75 4.63 4.76 1oexB1 HIS 407 HB2 0.01 0.06 0.03 -0.04 3.26 3.31 1oexB1 HIS 407 HB3 0.01 -0.01 0.11 -0.04 3.20 3.26 1oexB1 HIS 407 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 1oexB1 HIS 407 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71