============================================================================= 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 3 1.000 -8.452 -5.395 -14.478 -99.200 -91.000 HIS 5 0.900 -6.120 -9.791 -16.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifoQ1 ALA 2 HA 0.03 -0.02 0.12 -0.75 4.34 3.72 3ifoQ1 ALA 2 HB3 0.03 -0.02 0.03 -0.04 1.41 1.40 3ifoQ1 GLU 3 H 0.04 0.17 0.08 -0.55 8.60 8.34 3ifoQ1 GLU 3 HA 0.10 0.08 0.75 -0.75 4.29 4.47 3ifoQ1 GLU 3 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 3ifoQ1 GLU 3 HB3 0.10 0.11 -0.02 -0.04 1.99 2.14 3ifoQ1 GLU 3 HG2 0.07 0.00 0.04 -0.04 2.34 2.40 3ifoQ1 GLU 3 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 3ifoQ1 PHE 4 H 0.27 0.10 0.14 -0.55 8.34 8.29 3ifoQ1 PHE 4 HA -0.01 0.07 0.55 -0.75 4.62 4.48 3ifoQ1 PHE 4 HB2 0.03 0.01 0.10 -0.04 3.15 3.26 3ifoQ1 PHE 4 HB3 0.09 -0.03 0.03 -0.04 3.06 3.12 3ifoQ1 PHE 4 HD2 -0.40 -0.02 -0.08 -0.04 7.28 6.75 3ifoQ1 PHE 4 HE2 -0.16 -0.02 0.00 -0.04 7.38 7.16 3ifoQ1 PHE 4 HZ -0.08 -0.03 0.01 -0.04 7.32 7.18 3ifoQ1 ARG 5 H -0.61 0.12 0.13 -0.55 8.46 7.55 3ifoQ1 ARG 5 HA -0.11 0.04 0.54 -0.75 4.34 4.05 3ifoQ1 ARG 5 HB2 -0.18 0.04 0.10 -0.04 1.90 1.82 3ifoQ1 ARG 5 HB3 -0.42 -0.02 0.17 -0.04 1.80 1.50 3ifoQ1 ARG 5 HG2 -0.20 -0.04 -0.37 -0.04 1.67 1.02 3ifoQ1 ARG 5 HG3 -0.11 0.01 -0.00 -0.04 1.67 1.53 3ifoQ1 ARG 5 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 3ifoQ1 ARG 5 HD3 -0.18 -0.04 -0.01 -0.04 3.22 2.95 3ifoQ1 HIS 6 H 0.05 0.12 0.18 -0.55 8.41 8.22 3ifoQ1 HIS 6 HA -0.02 0.24 0.94 -0.75 4.63 5.04 3ifoQ1 HIS 6 HB2 0.03 0.00 0.05 -0.04 3.26 3.31 3ifoQ1 HIS 6 HB3 0.04 -0.02 0.13 -0.04 3.20 3.30 3ifoQ1 HIS 6 HD2 0.17 0.18 -0.14 -0.04 6.97 7.14 3ifoQ1 HIS 6 HE1 0.13 -0.02 -0.02 -0.04 7.75 7.79 3ifoQ1 ASP 7 H -0.01 0.16 -0.05 -0.55 8.40 7.95 3ifoQ1 ASP 7 HA 0.02 0.25 0.60 -0.75 4.63 4.75 3ifoQ1 ASP 7 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 3ifoQ1 ASP 7 HB3 0.01 0.03 0.05 -0.04 2.70 2.75