============================================================================= 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 49.419 47.304 28.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1juqG1 ASP 307 HA 0.02 -0.13 0.21 -0.75 4.63 3.98 1juqG1 ASP 307 HB2 0.02 -0.05 0.05 -0.04 2.71 2.70 1juqG1 ASP 307 HB3 0.04 -0.00 0.03 -0.04 2.70 2.72 1juqG1 ASP 308 H 0.03 -0.00 0.07 -0.55 8.40 7.95 1juqG1 ASP 308 HA -0.00 0.04 0.35 -0.75 4.63 4.27 1juqG1 ASP 308 HB2 0.03 -0.01 0.01 -0.04 2.71 2.70 1juqG1 ASP 308 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1juqG1 HIS 309 H 0.05 0.07 0.14 -0.55 8.41 8.12 1juqG1 HIS 309 HA 0.00 0.22 0.83 -0.75 4.63 4.93 1juqG1 HIS 309 HB2 0.00 -0.02 0.03 -0.04 3.26 3.23 1juqG1 HIS 309 HB3 0.00 0.00 0.10 -0.04 3.20 3.26 1juqG1 HIS 309 HD2 0.00 0.25 -0.45 -0.04 6.97 6.72 1juqG1 HIS 309 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.68 1juqG1 LEU 310 H 0.05 0.11 0.11 -0.55 8.37 8.11 1juqG1 LEU 310 HA 0.03 -0.00 0.39 -0.75 4.35 4.02 1juqG1 LEU 310 HB2 0.01 -0.00 0.12 -0.04 1.64 1.73 1juqG1 LEU 310 HB3 0.02 -0.01 0.13 -0.04 1.64 1.74 1juqG1 LEU 310 HG 0.01 0.20 -0.21 -0.04 1.64 1.60 1juqG1 LEU 310 HD13 0.01 -0.03 0.03 -0.04 0.93 0.89 1juqG1 LEU 310 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1juqG1 LEU 311 H 0.02 0.06 0.11 -0.55 8.37 8.01 1juqG1 LEU 311 HA 0.02 0.10 0.15 -0.75 4.35 3.87 1juqG1 LEU 311 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 1juqG1 LEU 311 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1juqG1 LEU 311 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1juqG1 LEU 311 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1juqG1 LEU 311 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88