============================================================================= 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 57.023 48.499 21.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lf8G1 ASP 306 HA -0.01 -0.13 0.22 -0.75 4.63 3.96 1lf8G1 ASP 306 HB2 -0.00 -0.05 0.05 -0.04 2.71 2.67 1lf8G1 ASP 306 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 1lf8G1 GLU 307 H -0.01 0.00 0.07 -0.55 8.60 8.12 1lf8G1 GLU 307 HA -0.02 0.08 0.42 -0.75 4.29 4.02 1lf8G1 GLU 307 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.16 1lf8G1 GLU 307 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.04 1lf8G1 GLU 307 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 1lf8G1 GLU 307 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.24 1lf8G1 ASP 308 H -0.03 0.05 0.13 -0.55 8.40 8.00 1lf8G1 ASP 308 HA -0.03 0.17 0.66 -0.75 4.63 4.68 1lf8G1 ASP 308 HB2 -0.07 -0.04 0.03 -0.04 2.71 2.60 1lf8G1 ASP 308 HB3 -0.08 0.05 0.04 -0.04 2.70 2.66 1lf8G1 LEU 309 H -0.03 0.11 0.12 -0.55 8.37 8.02 1lf8G1 LEU 309 HA -0.01 0.01 0.45 -0.75 4.35 4.05 1lf8G1 LEU 309 HB2 0.01 -0.00 0.13 -0.04 1.64 1.74 1lf8G1 LEU 309 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 1lf8G1 LEU 309 HG 0.09 0.24 -0.14 -0.04 1.64 1.79 1lf8G1 LEU 309 HD13 0.03 -0.03 0.03 -0.04 0.93 0.91 1lf8G1 LEU 309 HD23 0.06 -0.02 0.02 -0.04 0.89 0.90 1lf8G1 LEU 310 H -0.00 0.06 0.18 -0.55 8.37 8.06 1lf8G1 LEU 310 HA -0.06 0.06 0.33 -0.75 4.35 3.92 1lf8G1 LEU 310 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 1lf8G1 LEU 310 HB3 0.02 0.01 -0.01 -0.04 1.64 1.63 1lf8G1 LEU 310 HG -0.01 0.03 0.08 -0.04 1.64 1.69 1lf8G1 LEU 310 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1lf8G1 LEU 310 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1lf8G1 HIS 311 H 0.07 0.18 0.14 -0.55 8.41 8.25 1lf8G1 HIS 311 HA 0.00 0.15 0.97 -0.75 4.63 5.00 1lf8G1 HIS 311 HB2 0.00 -0.01 0.11 -0.04 3.26 3.33 1lf8G1 HIS 311 HB3 0.00 -0.02 -0.03 -0.04 3.20 3.11 1lf8G1 HIS 311 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.89 1lf8G1 HIS 311 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1lf8G1 ILE 312 H 0.04 0.17 0.02 -0.55 8.25 7.93 1lf8G1 ILE 312 HA 0.03 0.15 0.37 -0.75 4.18 3.97 1lf8G1 ILE 312 HB -0.00 0.02 0.08 -0.04 1.89 1.94 1lf8G1 ILE 312 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 1lf8G1 ILE 312 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 1lf8G1 ILE 312 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 1lf8G1 ILE 312 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85