============================================================================= 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 -11.897 -9.541 45.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dqbB1 ILE 340 HA 0.01 -0.04 0.18 -0.75 4.18 3.58 3dqbB1 ILE 340 HB 0.00 -0.04 0.02 -0.04 1.89 1.84 3dqbB1 ILE 340 HG12 -0.02 0.02 0.01 -0.04 1.49 1.47 3dqbB1 ILE 340 HG13 -0.02 -0.01 -0.15 -0.04 1.21 0.98 3dqbB1 ILE 340 HG23 -0.00 0.02 0.03 -0.04 0.93 0.94 3dqbB1 ILE 340 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.79 3dqbB1 LEU 341 H 0.02 0.33 0.10 -0.55 8.37 8.28 3dqbB1 LEU 341 HA 0.11 0.05 0.42 -0.75 4.35 4.18 3dqbB1 LEU 341 HB2 0.08 -0.01 0.06 -0.04 1.64 1.73 3dqbB1 LEU 341 HB3 0.20 0.04 0.06 -0.04 1.64 1.91 3dqbB1 LEU 341 HG 0.03 0.05 0.12 -0.04 1.64 1.80 3dqbB1 LEU 341 HD13 0.09 0.01 0.03 -0.04 0.93 1.02 3dqbB1 LEU 341 HD23 -0.05 -0.00 0.02 -0.04 0.89 0.81 3dqbB1 GLU 342 H 0.04 0.12 -0.33 -0.55 8.60 7.88 3dqbB1 GLU 342 HA 0.04 0.10 0.39 -0.75 4.29 4.07 3dqbB1 GLU 342 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 3dqbB1 GLU 342 HB3 0.02 0.06 0.02 -0.04 1.99 2.05 3dqbB1 GLU 342 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 3dqbB1 GLU 342 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 3dqbB1 ASN 343 H 0.03 0.09 -0.07 -0.55 8.53 8.03 3dqbB1 ASN 343 HA 0.02 0.05 0.46 -0.75 4.76 4.55 3dqbB1 ASN 343 HB2 0.02 0.05 0.11 -0.04 2.88 3.02 3dqbB1 ASN 343 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 3dqbB1 ASN 343 HD21 0.01 0.01 0.01 -0.04 7.03 7.03 3dqbB1 ASN 343 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3dqbB1 LEU 344 H 0.06 0.58 -0.33 -0.55 8.37 8.13 3dqbB1 LEU 344 HA 0.05 0.06 0.55 -0.75 4.35 4.27 3dqbB1 LEU 344 HB2 0.16 0.12 0.12 -0.04 1.64 1.99 3dqbB1 LEU 344 HB3 0.15 -0.09 -0.07 -0.04 1.64 1.59 3dqbB1 LEU 344 HG 0.02 0.23 -0.16 -0.04 1.64 1.69 3dqbB1 LEU 344 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3dqbB1 LEU 344 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 3dqbB1 LYS 345 H 0.10 0.76 0.05 -0.55 8.42 8.77 3dqbB1 LYS 345 HA 0.04 -0.16 0.42 -0.75 4.32 3.87 3dqbB1 LYS 345 HB2 0.03 0.15 0.22 -0.04 1.87 2.23 3dqbB1 LYS 345 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 3dqbB1 LYS 345 HG2 -0.08 0.02 0.05 -0.04 1.46 1.41 3dqbB1 LYS 345 HG3 0.03 -0.03 0.09 -0.04 1.46 1.50 3dqbB1 LYS 345 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3dqbB1 LYS 345 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 3dqbB1 LYS 345 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 3dqbB1 LYS 345 HE3 0.06 0.02 0.00 -0.04 2.99 3.04 3dqbB1 ASP 346 H 0.03 0.40 -0.34 -0.55 8.40 7.94 3dqbB1 ASP 346 HA 0.01 0.07 0.59 -0.75 4.63 4.54 3dqbB1 ASP 346 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 3dqbB1 ASP 346 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 3dqbB1 CYS 347 H 0.03 0.34 -0.29 -0.55 8.50 8.03 3dqbB1 CYS 347 HA 0.02 0.18 0.74 -0.75 4.58 4.76 3dqbB1 CYS 347 HB2 0.03 -0.00 0.20 -0.04 2.97 3.16 3dqbB1 CYS 347 HB3 0.02 -0.04 0.19 -0.04 2.97 3.10 3dqbB1 GLY 348 H 0.02 0.26 -0.43 -0.55 8.43 7.74 3dqbB1 GLY 348 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 3dqbB1 GLY 348 HA3 0.01 0.10 0.47 -0.51 4.01 4.09 3dqbB1 LEU 349 H 0.05 0.10 -0.59 -0.55 8.37 7.38 3dqbB1 LEU 349 HA 0.05 0.11 0.38 -0.75 4.35 4.15 3dqbB1 LEU 349 HB2 0.06 -0.01 0.08 -0.04 1.64 1.72 3dqbB1 LEU 349 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.56 3dqbB1 LEU 349 HG 0.03 0.12 -0.04 -0.04 1.64 1.71 3dqbB1 LEU 349 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 3dqbB1 LEU 349 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88 3dqbB1 PHE 350 H 0.15 0.24 -0.46 -0.55 8.34 7.72 3dqbB1 PHE 350 HA 0.00 0.28 0.57 -0.75 4.62 4.72 3dqbB1 PHE 350 HB2 0.00 0.01 -0.18 -0.04 3.15 2.94 3dqbB1 PHE 350 HB3 0.00 -0.04 -0.08 -0.04 3.06 2.89 3dqbB1 PHE 350 HD2 0.00 0.04 0.05 -0.04 7.28 7.34 3dqbB1 PHE 350 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 3dqbB1 PHE 350 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27