============================================================================= 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. PHE 3 1.000 -27.039 -28.451 4.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3pH1 GLY 300 HA2 -0.05 -0.07 0.14 -0.51 4.01 3.52 1d3pH1 GLY 300 HA3 -0.07 -0.05 0.19 -0.51 4.01 3.58 1d3pH1 ASP 301 H -0.04 0.03 0.09 -0.55 8.40 7.93 1d3pH1 ASP 301 HA 0.03 0.09 0.59 -0.75 4.63 4.59 1d3pH1 ASP 301 HB2 0.09 -0.02 0.13 -0.04 2.71 2.87 1d3pH1 ASP 301 HB3 0.03 -0.04 0.09 -0.04 2.70 2.75 1d3pH1 PHE 302 H 0.38 0.05 0.14 -0.55 8.34 8.36 1d3pH1 PHE 302 HA 0.00 0.14 0.55 -0.75 4.62 4.55 1d3pH1 PHE 302 HB2 0.00 -0.03 0.07 -0.04 3.15 3.15 1d3pH1 PHE 302 HB3 0.00 0.05 0.10 -0.04 3.06 3.17 1d3pH1 PHE 302 HD2 0.00 -0.04 0.07 -0.04 7.28 7.26 1d3pH1 PHE 302 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1d3pH1 PHE 302 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 1d3pH1 GLU 303 H 0.15 0.11 0.13 -0.55 8.60 8.45 1d3pH1 GLU 303 HA 0.05 0.14 0.75 -0.75 4.29 4.49 1d3pH1 GLU 303 HB2 0.02 0.02 0.04 -0.04 2.09 2.14 1d3pH1 GLU 303 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 1d3pH1 GLU 303 HG2 0.04 0.16 -0.36 -0.04 2.34 2.13 1d3pH1 GLU 303 HG3 0.03 -0.13 0.06 -0.04 2.34 2.26 1d3pH1 GLU 304 H 0.03 0.09 0.12 -0.55 8.60 8.29 1d3pH1 GLU 304 HA 0.03 0.04 0.39 -0.75 4.29 3.99 1d3pH1 GLU 304 HB2 0.02 0.02 -0.08 -0.04 2.09 2.00 1d3pH1 GLU 304 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1d3pH1 GLU 304 HG2 0.02 0.03 0.09 -0.04 2.34 2.43 1d3pH1 GLU 304 HG3 0.02 -0.09 0.19 -0.04 2.34 2.41 1d3pH1 ILE 305 H 0.02 0.14 0.21 -0.55 8.25 8.07 1d3pH1 ILE 305 HA 0.02 0.14 0.79 -0.75 4.18 4.37 1d3pH1 ILE 305 HB 0.01 0.01 0.08 -0.04 1.89 1.95 1d3pH1 ILE 305 HG12 -0.00 -0.08 0.11 -0.04 1.49 1.48 1d3pH1 ILE 305 HG13 -0.00 0.15 -0.15 -0.04 1.21 1.17 1d3pH1 ILE 305 HG23 0.02 0.02 0.00 -0.04 0.93 0.93 1d3pH1 ILE 305 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1d3pH1 PRO 306 HA 0.00 -0.03 0.40 -0.51 4.44 4.30 1d3pH1 PRO 306 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 1d3pH1 PRO 306 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1d3pH1 PRO 306 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1d3pH1 PRO 306 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1d3pH1 PRO 306 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 1d3pH1 PRO 306 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 1d3pH1 GLU 307 H 0.00 0.06 0.17 -0.55 8.60 8.29 1d3pH1 GLU 307 HA -0.00 0.18 0.44 -0.75 4.29 4.16 1d3pH1 GLU 307 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 1d3pH1 GLU 307 HB3 0.00 -0.06 0.04 -0.04 1.99 1.94 1d3pH1 GLU 307 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1d3pH1 GLU 307 HG3 -0.00 0.01 -0.14 -0.04 2.34 2.17 1d3pH1 GLU 308 H 0.00 -0.04 -0.27 -0.55 8.60 7.75 1d3pH1 GLU 308 HA -0.00 0.04 0.16 -0.75 4.29 3.73 1d3pH1 GLU 308 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 1d3pH1 GLU 308 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 1d3pH1 GLU 308 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1d3pH1 GLU 308 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1d3pH1 LEU 310 HA -0.01 -0.09 0.23 -0.75 4.35 3.73 1d3pH1 LEU 310 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1d3pH1 LEU 310 HB3 -0.01 -0.08 0.15 -0.04 1.64 1.66 1d3pH1 LEU 310 HG -0.01 0.01 0.07 -0.04 1.64 1.66 1d3pH1 LEU 310 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 1d3pH1 LEU 310 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 1d3pH1 GLN 311 H -0.01 0.36 -0.10 -0.55 8.47 8.18 1d3pH1 GLN 311 HA -0.01 0.17 0.72 -0.75 4.36 4.49 1d3pH1 GLN 311 HB2 -0.00 -0.02 -0.03 -0.04 2.15 2.05 1d3pH1 GLN 311 HB3 -0.00 0.12 -0.15 -0.04 2.02 1.94 1d3pH1 GLN 311 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.37 1d3pH1 GLN 311 HG3 -0.00 -0.06 -0.01 -0.04 2.39 2.28 1d3pH1 GLN 311 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1d3pH1 GLN 311 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.56