============================================================================= 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 1 1.000 16.538 -11.755 -16.030 -99.200 -91.000 HIS 3 0.900 15.010 -12.207 -21.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3eysQ1 PHE 4 HA -0.03 -0.08 0.18 -0.75 4.62 3.93 3eysQ1 PHE 4 HB2 0.03 -0.02 0.03 -0.04 3.15 3.16 3eysQ1 PHE 4 HB3 0.10 0.01 -0.07 -0.04 3.06 3.06 3eysQ1 PHE 4 HD2 -0.15 0.02 -0.06 -0.04 7.28 7.05 3eysQ1 PHE 4 HE2 -0.06 0.01 0.01 -0.04 7.38 7.30 3eysQ1 PHE 4 HZ -0.04 -0.01 0.02 -0.04 7.32 7.25 3eysQ1 ARG 5 H -1.23 0.05 0.07 -0.55 8.46 6.80 3eysQ1 ARG 5 HA -0.24 0.05 0.30 -0.75 4.34 3.69 3eysQ1 ARG 5 HB2 -0.44 -0.01 0.10 -0.04 1.90 1.51 3eysQ1 ARG 5 HB3 -0.59 -0.01 0.12 -0.04 1.80 1.28 3eysQ1 ARG 5 HG2 -0.20 -0.03 -0.16 -0.04 1.67 1.24 3eysQ1 ARG 5 HG3 -0.17 0.01 -0.03 -0.04 1.67 1.45 3eysQ1 ARG 5 HD2 -0.16 0.01 -0.01 -0.04 3.22 3.01 3eysQ1 ARG 5 HD3 -0.20 -0.01 -0.01 -0.04 3.22 2.96 3eysQ1 HIS 6 H -0.05 0.26 0.16 -0.55 8.41 8.24 3eysQ1 HIS 6 HA -0.01 0.04 0.56 -0.75 4.63 4.46 3eysQ1 HIS 6 HB2 0.03 0.02 0.08 -0.04 3.26 3.35 3eysQ1 HIS 6 HB3 0.03 -0.01 0.01 -0.04 3.20 3.19 3eysQ1 HIS 6 HD2 0.14 0.18 -0.21 -0.04 6.97 7.03 3eysQ1 HIS 6 HE1 0.22 -0.07 -0.03 -0.04 7.75 7.83 3eysQ1 ASP 7 H 0.05 0.16 0.02 -0.55 8.40 8.07 3eysQ1 ASP 7 HA 0.02 0.17 0.52 -0.75 4.63 4.59 3eysQ1 ASP 7 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 3eysQ1 ASP 7 HB3 0.01 0.03 0.07 -0.04 2.70 2.78