============================================================================= 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 -1.445 5.424 0.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqgA16 ILE 340 HA 0.04 0.05 0.20 -0.75 4.18 3.72 1aqgA16 ILE 340 HB 0.02 -0.12 0.09 -0.04 1.89 1.84 1aqgA16 ILE 340 HG12 0.02 0.03 0.02 -0.04 1.49 1.52 1aqgA16 ILE 340 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 1aqgA16 ILE 340 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1aqgA16 ILE 340 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 1aqgA16 LYS 341 H 0.03 0.01 0.13 -0.55 8.42 8.02 1aqgA16 LYS 341 HA 0.10 0.18 0.79 -0.75 4.32 4.63 1aqgA16 LYS 341 HB2 -0.00 0.07 -0.01 -0.04 1.87 1.89 1aqgA16 LYS 341 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.84 1aqgA16 LYS 341 HG2 -0.13 0.05 0.01 -0.04 1.46 1.36 1aqgA16 LYS 341 HG3 -0.13 -0.02 -0.08 -0.04 1.46 1.19 1aqgA16 LYS 341 HD2 -0.40 -0.15 0.10 -0.04 1.69 1.20 1aqgA16 LYS 341 HD3 -0.38 0.06 0.05 -0.04 1.68 1.37 1aqgA16 LYS 341 HE2 -0.46 0.03 0.01 -0.04 2.99 2.54 1aqgA16 LYS 341 HE3 -0.38 0.02 0.00 -0.04 2.99 2.60 1aqgA16 GLU 342 H 0.00 0.11 0.16 -0.55 8.60 8.33 1aqgA16 GLU 342 HA -0.01 0.05 0.39 -0.75 4.29 3.97 1aqgA16 GLU 342 HB2 -0.00 0.09 0.08 -0.04 2.09 2.22 1aqgA16 GLU 342 HB3 -0.01 0.04 0.15 -0.04 1.99 2.13 1aqgA16 GLU 342 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1aqgA16 GLU 342 HG3 0.00 0.07 0.06 -0.04 2.34 2.44 1aqgA16 ASN 343 H 0.02 0.17 -0.12 -0.55 8.53 8.06 1aqgA16 ASN 343 HA 0.02 0.11 0.26 -0.75 4.76 4.39 1aqgA16 ASN 343 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 1aqgA16 ASN 343 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 1aqgA16 ASN 343 HD21 0.04 0.04 -0.13 -0.04 7.03 6.95 1aqgA16 ASN 343 HD22 0.03 0.11 -0.09 -0.04 7.74 7.75 1aqgA16 LEU 344 H 0.05 0.12 -0.62 -0.55 8.37 7.37 1aqgA16 LEU 344 HA 0.05 0.14 0.64 -0.75 4.35 4.43 1aqgA16 LEU 344 HB2 0.11 -0.06 0.08 -0.04 1.64 1.72 1aqgA16 LEU 344 HB3 0.07 0.12 -0.07 -0.04 1.64 1.72 1aqgA16 LEU 344 HG 0.30 -0.04 0.05 -0.04 1.64 1.91 1aqgA16 LEU 344 HD13 0.11 0.00 -0.00 -0.04 0.93 1.00 1aqgA16 LEU 344 HD23 0.14 0.03 -0.18 -0.04 0.89 0.84 1aqgA16 LYS 345 H 0.04 0.75 0.27 -0.55 8.42 8.93 1aqgA16 LYS 345 HA 0.00 -0.07 0.52 -0.75 4.32 4.01 1aqgA16 LYS 345 HB2 -0.13 0.02 0.09 -0.04 1.87 1.81 1aqgA16 LYS 345 HB3 -0.05 -0.03 -0.09 -0.04 1.79 1.57 1aqgA16 LYS 345 HG2 -0.08 0.03 0.05 -0.04 1.46 1.42 1aqgA16 LYS 345 HG3 -0.21 0.08 0.02 -0.04 1.46 1.31 1aqgA16 LYS 345 HD2 -0.10 0.03 -0.04 -0.04 1.69 1.54 1aqgA16 LYS 345 HD3 -0.08 -0.06 -0.10 -0.04 1.68 1.40 1aqgA16 LYS 345 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 1aqgA16 LYS 345 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1aqgA16 ASP 346 H 0.00 0.46 0.06 -0.55 8.40 8.38 1aqgA16 ASP 346 HA -0.00 0.17 0.64 -0.75 4.63 4.67 1aqgA16 ASP 346 HB2 -0.00 0.09 0.12 -0.04 2.71 2.88 1aqgA16 ASP 346 HB3 -0.00 0.01 0.15 -0.04 2.70 2.81 1aqgA16 CYS 347 H 0.02 0.00 -0.61 -0.55 8.50 7.36 1aqgA16 CYS 347 HA 0.01 0.14 0.65 -0.75 4.58 4.63 1aqgA16 CYS 347 HB2 0.03 -0.08 -0.10 -0.04 2.97 2.78 1aqgA16 CYS 347 HB3 0.02 0.02 -0.05 -0.04 2.97 2.92 1aqgA16 GLY 348 H 0.03 0.45 0.15 -0.55 8.43 8.52 1aqgA16 GLY 348 HA2 0.02 0.02 0.19 -0.51 4.01 3.74 1aqgA16 GLY 348 HA3 0.02 0.12 0.71 -0.51 4.01 4.35 1aqgA16 LEU 349 H 0.07 0.24 0.15 -0.55 8.37 8.28 1aqgA16 LEU 349 HA 0.06 0.18 0.71 -0.75 4.35 4.55 1aqgA16 LEU 349 HB2 0.13 -0.14 0.08 -0.04 1.64 1.66 1aqgA16 LEU 349 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 1aqgA16 LEU 349 HG 0.04 0.01 -0.24 -0.04 1.64 1.41 1aqgA16 LEU 349 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1aqgA16 LEU 349 HD23 0.01 0.04 0.07 -0.04 0.89 0.97 1aqgA16 PHE 350 H 0.32 0.02 -0.08 -0.55 8.34 8.05 1aqgA16 PHE 350 HA 0.00 0.23 0.58 -0.75 4.62 4.68 1aqgA16 PHE 350 HB2 0.00 0.05 0.04 -0.04 3.15 3.20 1aqgA16 PHE 350 HB3 0.00 0.02 -0.18 -0.04 3.06 2.86 1aqgA16 PHE 350 HD2 0.00 -0.03 0.02 -0.04 7.28 7.23 1aqgA16 PHE 350 HE2 0.00 0.03 0.05 -0.04 7.38 7.42 1aqgA16 PHE 350 HZ 0.00 0.02 0.02 -0.04 7.32 7.32