============================================================================= 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 11 1.000 -1.239 5.739 0.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqgA11 ILE 340 HA 0.03 0.05 0.20 -0.75 4.18 3.71 1aqgA11 ILE 340 HB 0.01 -0.10 0.06 -0.04 1.89 1.82 1aqgA11 ILE 340 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1aqgA11 ILE 340 HG13 0.02 0.03 0.03 -0.04 1.21 1.25 1aqgA11 ILE 340 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 1aqgA11 ILE 340 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 1aqgA11 LYS 341 H -0.00 0.02 0.11 -0.55 8.42 7.99 1aqgA11 LYS 341 HA -0.03 0.16 0.79 -0.75 4.32 4.48 1aqgA11 LYS 341 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.90 1aqgA11 LYS 341 HB3 -0.12 0.02 0.04 -0.04 1.79 1.68 1aqgA11 LYS 341 HG2 -0.05 0.03 -0.14 -0.04 1.46 1.27 1aqgA11 LYS 341 HG3 -0.12 0.04 0.00 -0.04 1.46 1.34 1aqgA11 LYS 341 HD2 -0.36 -0.04 0.13 -0.04 1.69 1.38 1aqgA11 LYS 341 HD3 -0.31 0.04 0.02 -0.04 1.68 1.39 1aqgA11 LYS 341 HE2 -0.41 0.04 0.02 -0.04 2.99 2.60 1aqgA11 LYS 341 HE3 -0.38 -0.05 0.03 -0.04 2.99 2.55 1aqgA11 GLU 342 H -0.02 0.13 0.16 -0.55 8.60 8.32 1aqgA11 GLU 342 HA -0.02 0.04 0.36 -0.75 4.29 3.92 1aqgA11 GLU 342 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 1aqgA11 GLU 342 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 1aqgA11 GLU 342 HG2 -0.00 0.08 0.00 -0.04 2.34 2.38 1aqgA11 GLU 342 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 1aqgA11 ASN 343 H 0.01 0.16 -0.16 -0.55 8.53 7.99 1aqgA11 ASN 343 HA 0.01 0.10 0.31 -0.75 4.76 4.43 1aqgA11 ASN 343 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 1aqgA11 ASN 343 HB3 0.01 -0.00 0.04 -0.04 2.79 2.80 1aqgA11 ASN 343 HD21 0.03 0.05 -0.14 -0.04 7.03 6.93 1aqgA11 ASN 343 HD22 0.02 0.08 -0.11 -0.04 7.74 7.69 1aqgA11 LEU 344 H 0.02 0.25 -0.42 -0.55 8.37 7.68 1aqgA11 LEU 344 HA 0.04 0.15 0.65 -0.75 4.35 4.43 1aqgA11 LEU 344 HB2 0.10 -0.06 0.07 -0.04 1.64 1.72 1aqgA11 LEU 344 HB3 0.07 0.13 -0.08 -0.04 1.64 1.72 1aqgA11 LEU 344 HG 0.17 -0.08 0.07 -0.04 1.64 1.77 1aqgA11 LEU 344 HD13 0.27 0.00 0.00 -0.04 0.93 1.17 1aqgA11 LEU 344 HD23 0.10 0.05 -0.18 -0.04 0.89 0.83 1aqgA11 LYS 345 H -0.00 0.82 0.25 -0.55 8.42 8.93 1aqgA11 LYS 345 HA -0.02 -0.06 0.41 -0.75 4.32 3.90 1aqgA11 LYS 345 HB2 -0.15 -0.02 0.07 -0.04 1.87 1.72 1aqgA11 LYS 345 HB3 -0.07 -0.05 -0.21 -0.04 1.79 1.42 1aqgA11 LYS 345 HG2 -0.09 0.05 0.03 -0.04 1.46 1.40 1aqgA11 LYS 345 HG3 -0.22 0.13 0.01 -0.04 1.46 1.34 1aqgA11 LYS 345 HD2 -0.11 0.03 -0.04 -0.04 1.69 1.53 1aqgA11 LYS 345 HD3 -0.08 -0.08 -0.11 -0.04 1.68 1.36 1aqgA11 LYS 345 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.88 1aqgA11 LYS 345 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1aqgA11 ASP 346 H -0.01 0.30 -0.01 -0.55 8.40 8.13 1aqgA11 ASP 346 HA -0.01 0.17 0.65 -0.75 4.63 4.68 1aqgA11 ASP 346 HB2 -0.01 0.12 0.13 -0.04 2.71 2.91 1aqgA11 ASP 346 HB3 -0.01 0.01 0.13 -0.04 2.70 2.80 1aqgA11 CYS 347 H 0.01 -0.03 -0.50 -0.55 8.50 7.43 1aqgA11 CYS 347 HA 0.01 0.14 0.69 -0.75 4.58 4.67 1aqgA11 CYS 347 HB2 0.02 -0.06 -0.10 -0.04 2.97 2.79 1aqgA11 CYS 347 HB3 0.01 0.02 -0.05 -0.04 2.97 2.91 1aqgA11 GLY 348 H 0.03 0.48 0.12 -0.55 8.43 8.51 1aqgA11 GLY 348 HA2 0.02 0.03 0.16 -0.51 4.01 3.71 1aqgA11 GLY 348 HA3 0.02 0.11 0.70 -0.51 4.01 4.33 1aqgA11 LEU 349 H 0.05 0.21 0.08 -0.55 8.37 8.17 1aqgA11 LEU 349 HA 0.06 0.17 0.60 -0.75 4.35 4.42 1aqgA11 LEU 349 HB2 0.06 0.11 -0.06 -0.04 1.64 1.71 1aqgA11 LEU 349 HB3 0.13 -0.18 0.07 -0.04 1.64 1.62 1aqgA11 LEU 349 HG 0.09 -0.04 -0.07 -0.04 1.64 1.58 1aqgA11 LEU 349 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1aqgA11 LEU 349 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1aqgA11 PHE 350 H 0.28 0.02 -0.09 -0.55 8.34 8.00 1aqgA11 PHE 350 HA 0.00 0.23 0.56 -0.75 4.62 4.66 1aqgA11 PHE 350 HB2 0.00 0.05 0.05 -0.04 3.15 3.21 1aqgA11 PHE 350 HB3 0.00 0.02 -0.17 -0.04 3.06 2.87 1aqgA11 PHE 350 HD2 0.00 -0.03 0.03 -0.04 7.28 7.24 1aqgA11 PHE 350 HE2 0.00 0.03 0.04 -0.04 7.38 7.41 1aqgA11 PHE 350 HZ 0.00 0.02 0.02 -0.04 7.32 7.32