============================================================================= 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 6 0.900 10.765 52.752 34.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lf8H1 ASP 306 HA 0.00 -0.10 0.19 -0.75 4.63 3.97 1lf8H1 ASP 306 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 1lf8H1 ASP 306 HB3 0.01 0.02 -0.03 -0.04 2.70 2.65 1lf8H1 GLU 307 H 0.01 0.02 0.06 -0.55 8.60 8.14 1lf8H1 GLU 307 HA 0.01 0.12 0.58 -0.75 4.29 4.25 1lf8H1 GLU 307 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1lf8H1 GLU 307 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 1lf8H1 GLU 307 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1lf8H1 GLU 307 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1lf8H1 ASP 308 H 0.01 0.09 0.12 -0.55 8.40 8.07 1lf8H1 ASP 308 HA 0.02 0.12 0.61 -0.75 4.63 4.63 1lf8H1 ASP 308 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1lf8H1 ASP 308 HB3 0.03 0.10 -0.04 -0.04 2.70 2.75 1lf8H1 LEU 309 H 0.06 0.12 0.12 -0.55 8.37 8.11 1lf8H1 LEU 309 HA 0.03 0.02 0.38 -0.75 4.35 4.02 1lf8H1 LEU 309 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 1lf8H1 LEU 309 HB3 0.14 -0.04 0.12 -0.04 1.64 1.82 1lf8H1 LEU 309 HG -0.06 0.05 -0.38 -0.04 1.64 1.20 1lf8H1 LEU 309 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1lf8H1 LEU 309 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1lf8H1 LEU 310 H 0.02 0.09 0.17 -0.55 8.37 8.10 1lf8H1 LEU 310 HA 0.06 0.05 0.45 -0.75 4.35 4.17 1lf8H1 LEU 310 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 1lf8H1 LEU 310 HB3 -0.00 -0.04 0.16 -0.04 1.64 1.72 1lf8H1 LEU 310 HG 0.01 -0.03 -0.42 -0.04 1.64 1.16 1lf8H1 LEU 310 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1lf8H1 LEU 310 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1lf8H1 HIS 311 H 0.16 0.17 0.19 -0.55 8.41 8.38 1lf8H1 HIS 311 HA 0.00 0.13 0.86 -0.75 4.63 4.87 1lf8H1 HIS 311 HB2 0.00 0.02 0.14 -0.04 3.26 3.38 1lf8H1 HIS 311 HB3 0.00 -0.03 -0.03 -0.04 3.20 3.10 1lf8H1 HIS 311 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 1lf8H1 HIS 311 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 1lf8H1 ILE 312 H -0.05 0.20 0.05 -0.55 8.25 7.90 1lf8H1 ILE 312 HA 0.02 0.18 0.40 -0.75 4.18 4.02 1lf8H1 ILE 312 HB -0.02 0.01 0.08 -0.04 1.89 1.92 1lf8H1 ILE 312 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 1lf8H1 ILE 312 HG13 -0.05 0.02 -0.03 -0.04 1.21 1.11 1lf8H1 ILE 312 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1lf8H1 ILE 312 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81