============================================================================= 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 -26.890 -28.508 4.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d3tH1 GLY 300 HA2 -0.02 -0.06 0.14 -0.51 4.01 3.56 1d3tH1 GLY 300 HA3 -0.03 -0.10 0.23 -0.51 4.01 3.60 1d3tH1 ASP 301 H -0.01 0.04 0.09 -0.55 8.40 7.98 1d3tH1 ASP 301 HA 0.09 0.12 0.70 -0.75 4.63 4.79 1d3tH1 ASP 301 HB2 0.12 -0.05 0.13 -0.04 2.71 2.87 1d3tH1 ASP 301 HB3 0.06 -0.04 0.07 -0.04 2.70 2.75 1d3tH1 PHE 302 H 0.48 0.04 0.12 -0.55 8.34 8.43 1d3tH1 PHE 302 HA 0.00 0.12 0.42 -0.75 4.62 4.41 1d3tH1 PHE 302 HB2 0.00 -0.03 0.06 -0.04 3.15 3.14 1d3tH1 PHE 302 HB3 0.00 0.06 0.13 -0.04 3.06 3.21 1d3tH1 PHE 302 HD2 0.00 -0.05 0.08 -0.04 7.28 7.27 1d3tH1 PHE 302 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 1d3tH1 PHE 302 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 1d3tH1 GLU 303 H 0.16 0.13 0.16 -0.55 8.60 8.51 1d3tH1 GLU 303 HA 0.05 0.14 0.83 -0.75 4.29 4.56 1d3tH1 GLU 303 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1d3tH1 GLU 303 HB3 0.04 -0.03 0.11 -0.04 1.99 2.07 1d3tH1 GLU 303 HG2 0.04 0.23 -0.18 -0.04 2.34 2.38 1d3tH1 GLU 303 HG3 0.03 -0.12 0.09 -0.04 2.34 2.30 1d3tH1 GLU 304 H 0.04 0.08 0.13 -0.55 8.60 8.30 1d3tH1 GLU 304 HA 0.03 0.04 0.43 -0.75 4.29 4.03 1d3tH1 GLU 304 HB2 0.02 0.02 -0.10 -0.04 2.09 1.99 1d3tH1 GLU 304 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 1d3tH1 GLU 304 HG2 0.02 0.03 0.10 -0.04 2.34 2.45 1d3tH1 GLU 304 HG3 0.02 -0.09 0.19 -0.04 2.34 2.42 1d3tH1 ILE 305 H 0.02 0.17 0.20 -0.55 8.25 8.08 1d3tH1 ILE 305 HA 0.02 0.19 0.94 -0.75 4.18 4.58 1d3tH1 ILE 305 HB 0.01 0.01 0.10 -0.04 1.89 1.97 1d3tH1 ILE 305 HG12 0.00 -0.07 0.10 -0.04 1.49 1.48 1d3tH1 ILE 305 HG13 0.00 0.14 -0.11 -0.04 1.21 1.19 1d3tH1 ILE 305 HG23 0.04 0.02 -0.04 -0.04 0.93 0.90 1d3tH1 ILE 305 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1d3tH1 PRO 306 HA 0.01 -0.03 0.41 -0.51 4.44 4.32 1d3tH1 PRO 306 HB2 0.00 0.01 0.04 -0.04 2.28 2.30 1d3tH1 PRO 306 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1d3tH1 PRO 306 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1d3tH1 PRO 306 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1d3tH1 PRO 306 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1d3tH1 PRO 306 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 1d3tH1 GLU 307 H 0.00 0.06 0.17 -0.55 8.60 8.28 1d3tH1 GLU 307 HA 0.00 0.21 0.43 -0.75 4.29 4.18 1d3tH1 GLU 307 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1d3tH1 GLU 307 HB3 0.00 -0.07 0.02 -0.04 1.99 1.91 1d3tH1 GLU 307 HG2 0.00 -0.05 -0.04 -0.04 2.34 2.21 1d3tH1 GLU 307 HG3 -0.00 0.03 -0.15 -0.04 2.34 2.18 1d3tH1 GLU 308 H 0.00 -0.04 -0.32 -0.55 8.60 7.69 1d3tH1 GLU 308 HA -0.00 0.03 0.19 -0.75 4.29 3.75 1d3tH1 GLU 308 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 1d3tH1 GLU 308 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1d3tH1 GLU 308 HG2 0.00 0.04 -0.09 -0.04 2.34 2.24 1d3tH1 GLU 308 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1d3tH1 LEU 310 HA -0.01 -0.09 0.25 -0.75 4.35 3.75 1d3tH1 LEU 310 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1d3tH1 LEU 310 HB3 -0.01 -0.07 0.20 -0.04 1.64 1.72 1d3tH1 LEU 310 HG -0.01 0.01 0.08 -0.04 1.64 1.68 1d3tH1 LEU 310 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 1d3tH1 LEU 310 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.86 1d3tH1 GLN 311 H -0.00 0.35 0.69 -0.55 8.47 8.96 1d3tH1 GLN 311 HA -0.00 0.09 0.55 -0.75 4.36 4.24 1d3tH1 GLN 311 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.09 1d3tH1 GLN 311 HB3 -0.00 0.19 -0.17 -0.04 2.02 2.00 1d3tH1 GLN 311 HG2 -0.00 -0.06 0.08 -0.04 2.40 2.38 1d3tH1 GLN 311 HG3 -0.00 -0.07 0.02 -0.04 2.39 2.30 1d3tH1 GLN 311 HE21 -0.00 -0.08 0.09 -0.04 6.97 6.94 1d3tH1 GLN 311 HE22 -0.00 -0.08 0.11 -0.04 7.69 7.68