============================================================================= 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 4 1.000 -1.581 -9.728 18.392 -99.200 -91.000 HIS 6 0.900 -2.011 -7.312 13.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iflP1 ASP 1 HA 0.02 -0.01 0.09 -0.75 4.63 3.98 3iflP1 ASP 1 HB2 0.02 -0.01 0.10 -0.04 2.71 2.77 3iflP1 ASP 1 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 3iflP1 ALA 2 H 0.02 0.13 0.06 -0.55 8.40 8.07 3iflP1 ALA 2 HA 0.03 -0.02 0.36 -0.75 4.34 3.95 3iflP1 ALA 2 HB3 0.04 0.00 0.08 -0.04 1.41 1.48 3iflP1 GLU 3 H 0.04 0.08 0.22 -0.55 8.60 8.40 3iflP1 GLU 3 HA 0.09 0.11 0.81 -0.75 4.29 4.55 3iflP1 GLU 3 HB2 0.05 -0.06 0.13 -0.04 2.09 2.16 3iflP1 GLU 3 HB3 0.09 0.12 0.00 -0.04 1.99 2.16 3iflP1 GLU 3 HG2 0.06 -0.00 0.05 -0.04 2.34 2.40 3iflP1 GLU 3 HG3 0.04 0.09 0.05 -0.04 2.34 2.48 3iflP1 PHE 4 H 0.25 0.10 0.14 -0.55 8.34 8.28 3iflP1 PHE 4 HA -0.02 0.09 0.60 -0.75 4.62 4.54 3iflP1 PHE 4 HB2 0.01 0.01 0.08 -0.04 3.15 3.22 3iflP1 PHE 4 HB3 0.06 -0.00 0.03 -0.04 3.06 3.11 3iflP1 PHE 4 HD2 -0.17 0.01 0.00 -0.04 7.28 7.08 3iflP1 PHE 4 HE2 -0.10 -0.01 0.03 -0.04 7.38 7.26 3iflP1 PHE 4 HZ -0.07 -0.02 0.03 -0.04 7.32 7.22 3iflP1 ARG 5 H -1.25 0.10 0.15 -0.55 8.46 6.92 3iflP1 ARG 5 HA -0.24 0.07 0.54 -0.75 4.34 3.96 3iflP1 ARG 5 HB2 -0.31 0.03 0.09 -0.04 1.90 1.68 3iflP1 ARG 5 HB3 -0.67 -0.01 0.15 -0.04 1.80 1.23 3iflP1 ARG 5 HG2 -0.27 -0.03 -0.21 -0.04 1.67 1.12 3iflP1 ARG 5 HG3 -0.17 -0.04 0.05 -0.04 1.67 1.47 3iflP1 ARG 5 HD2 -0.14 -0.01 0.01 -0.04 3.22 3.04 3iflP1 ARG 5 HD3 -0.20 -0.03 0.00 -0.04 3.22 2.95 3iflP1 HIS 6 H -0.07 0.11 0.15 -0.55 8.41 8.06 3iflP1 HIS 6 HA -0.09 0.19 0.77 -0.75 4.63 4.74 3iflP1 HIS 6 HB2 -0.02 0.00 0.03 -0.04 3.26 3.23 3iflP1 HIS 6 HB3 -0.01 -0.02 0.17 -0.04 3.20 3.31 3iflP1 HIS 6 HD2 0.04 0.16 -0.23 -0.04 6.97 6.89 3iflP1 HIS 6 HE1 0.19 -0.03 -0.03 -0.04 7.75 7.83 3iflP1 ASP 7 H -0.08 0.25 -0.04 -0.55 8.40 7.99 3iflP1 ASP 7 HA -0.00 0.22 0.50 -0.75 4.63 4.60