============================================================================= 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 7 0.900 47.716 43.434 14.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jplE1 SER 305 HA 0.00 -0.09 0.20 -0.75 4.49 3.85 1jplE1 SER 305 HB2 0.00 -0.02 0.06 -0.04 3.95 3.96 1jplE1 SER 305 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 1jplE1 ASP 306 H 0.00 0.23 0.09 -0.55 8.40 8.17 1jplE1 ASP 306 HA 0.00 -0.04 0.34 -0.75 4.63 4.18 1jplE1 ASP 306 HB2 0.00 0.27 0.13 -0.04 2.71 3.07 1jplE1 ASP 306 HB3 0.01 -0.03 -0.10 -0.04 2.70 2.53 1jplE1 GLU 307 H 0.01 0.08 0.11 -0.55 8.60 8.25 1jplE1 GLU 307 HA 0.01 0.13 0.68 -0.75 4.29 4.35 1jplE1 GLU 307 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 1jplE1 GLU 307 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1jplE1 GLU 307 HG2 0.01 -0.07 0.07 -0.04 2.34 2.30 1jplE1 GLU 307 HG3 0.01 0.11 -0.15 -0.04 2.34 2.26 1jplE1 ASP 308 H 0.02 0.08 0.14 -0.55 8.40 8.10 1jplE1 ASP 308 HA 0.04 0.12 0.59 -0.75 4.63 4.61 1jplE1 ASP 308 HB2 0.05 0.01 0.04 -0.04 2.71 2.77 1jplE1 ASP 308 HB3 0.07 0.01 0.10 -0.04 2.70 2.84 1jplE1 LEU 309 H 0.06 0.10 0.13 -0.55 8.37 8.12 1jplE1 LEU 309 HA -0.02 0.04 0.37 -0.75 4.35 3.98 1jplE1 LEU 309 HB2 -0.03 0.04 0.11 -0.04 1.64 1.71 1jplE1 LEU 309 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 1jplE1 LEU 309 HG -0.42 -0.01 -0.34 -0.04 1.64 0.82 1jplE1 LEU 309 HD13 -0.09 -0.03 0.00 -0.04 0.93 0.77 1jplE1 LEU 309 HD23 -0.19 0.00 -0.03 -0.04 0.89 0.63 1jplE1 LEU 310 H -0.04 0.11 0.11 -0.55 8.37 8.01 1jplE1 LEU 310 HA 0.04 0.12 0.46 -0.75 4.35 4.22 1jplE1 LEU 310 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 1jplE1 LEU 310 HB3 -0.02 -0.04 0.19 -0.04 1.64 1.73 1jplE1 LEU 310 HG 0.01 0.01 -0.21 -0.04 1.64 1.40 1jplE1 LEU 310 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1jplE1 LEU 310 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1jplE1 HIS 311 H 0.24 0.36 0.15 -0.55 8.41 8.62 1jplE1 HIS 311 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 1jplE1 HIS 311 HB2 0.00 -0.02 0.17 -0.04 3.26 3.37 1jplE1 HIS 311 HB3 0.00 0.07 -0.00 -0.04 3.20 3.22 1jplE1 HIS 311 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 1jplE1 HIS 311 HE1 0.00 -0.07 0.03 -0.04 7.75 7.66 1jplE1 ILE 312 H -0.00 0.07 0.15 -0.55 8.25 7.93 1jplE1 ILE 312 HA 0.03 0.20 0.54 -0.75 4.18 4.20 1jplE1 ILE 312 HB 0.01 -0.00 0.07 -0.04 1.89 1.92 1jplE1 ILE 312 HG12 -0.01 0.01 0.06 -0.04 1.49 1.50 1jplE1 ILE 312 HG13 -0.02 -0.03 0.15 -0.04 1.21 1.28 1jplE1 ILE 312 HG23 -0.00 0.08 -0.03 -0.04 0.93 0.94 1jplE1 ILE 312 HD13 0.00 -0.00 0.04 -0.04 0.88 0.87