============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 3 0.900 46.625 12.053 54.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1juqE1 ASP 307 HA -0.04 -0.10 0.19 -0.75 4.63 3.93 1juqE1 ASP 307 HB2 -0.03 -0.04 0.05 -0.04 2.71 2.65 1juqE1 ASP 307 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.60 1juqE1 ASP 308 H -0.06 0.03 0.04 -0.55 8.40 7.86 1juqE1 ASP 308 HA -0.27 0.23 0.89 -0.75 4.63 4.73 1juqE1 ASP 308 HB2 -0.09 -0.21 0.23 -0.04 2.71 2.60 1juqE1 ASP 308 HB3 -0.08 0.02 0.03 -0.04 2.70 2.63 1juqE1 HIS 309 H -0.09 0.09 0.13 -0.55 8.41 7.99 1juqE1 HIS 309 HA 0.00 0.18 0.79 -0.75 4.63 4.84 1juqE1 HIS 309 HB2 0.00 0.01 0.03 -0.04 3.26 3.26 1juqE1 HIS 309 HB3 0.00 0.02 0.13 -0.04 3.20 3.30 1juqE1 HIS 309 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 1juqE1 HIS 309 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1juqE1 LEU 310 H 0.11 0.10 0.14 -0.55 8.37 8.18 1juqE1 LEU 310 HA 0.04 0.02 0.48 -0.75 4.35 4.14 1juqE1 LEU 310 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1juqE1 LEU 310 HB3 0.03 0.02 0.10 -0.04 1.64 1.76 1juqE1 LEU 310 HG 0.02 0.12 -0.15 -0.04 1.64 1.59 1juqE1 LEU 310 HD13 0.02 -0.04 0.06 -0.04 0.93 0.92 1juqE1 LEU 310 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1juqE1 LEU 311 H 0.02 0.05 0.08 -0.55 8.37 7.97 1juqE1 LEU 311 HA 0.02 0.10 0.12 -0.75 4.35 3.84 1juqE1 LEU 311 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1juqE1 LEU 311 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 1juqE1 LEU 311 HG 0.01 -0.00 0.07 -0.04 1.64 1.68 1juqE1 LEU 311 HD13 0.01 0.00 0.03 -0.04 0.93 0.92 1juqE1 LEU 311 HD23 0.01 0.01 0.02 -0.04 0.89 0.89