============================================================================= 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. HIS 2 0.900 -17.159 1.698 3.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o02P1 GLY 417 HA2 -0.06 -0.02 0.12 -0.51 4.01 3.54 2o02P1 GLY 417 HA3 -0.13 -0.02 0.14 -0.51 4.01 3.49 2o02P1 HIS 418 H 0.06 0.26 0.08 -0.55 8.41 8.26 2o02P1 HIS 418 HA 0.00 0.13 0.92 -0.75 4.63 4.92 2o02P1 HIS 418 HB2 0.00 0.02 0.11 -0.04 3.26 3.35 2o02P1 HIS 418 HB3 0.00 -0.04 -0.00 -0.04 3.20 3.11 2o02P1 HIS 418 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 2o02P1 HIS 418 HE1 0.00 0.00 -0.02 -0.04 7.75 7.69 2o02P1 GLY 419 H 0.08 0.12 0.10 -0.55 8.43 8.19 2o02P1 GLY 419 HA2 0.04 0.17 0.76 -0.51 4.01 4.47 2o02P1 GLY 419 HA3 0.03 0.05 0.34 -0.51 4.01 3.93 2o02P1 GLN 420 H 0.02 0.20 0.13 -0.55 8.47 8.27 2o02P1 GLN 420 HA 0.01 0.03 0.23 -0.75 4.36 3.89 2o02P1 GLN 420 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 2o02P1 GLN 420 HB3 0.01 0.01 0.19 -0.04 2.02 2.19 2o02P1 GLN 420 HG2 0.00 0.01 -0.19 -0.04 2.40 2.18 2o02P1 GLN 420 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 2o02P1 GLN 420 HE21 0.00 0.02 -0.00 -0.04 6.97 6.94 2o02P1 GLN 420 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2o02P1 GLY 421 H -0.01 0.17 0.25 -0.55 8.43 8.30 2o02P1 GLY 421 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2o02P1 GLY 421 HA3 -0.00 0.19 0.38 -0.51 4.01 4.07 2o02P1 LEU 422 H 0.02 0.46 -0.62 -0.55 8.37 7.67 2o02P1 LEU 422 HA 0.01 0.14 0.20 -0.75 4.35 3.94 2o02P1 LEU 422 HB2 0.02 0.04 -0.10 -0.04 1.64 1.55 2o02P1 LEU 422 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2o02P1 LEU 422 HG 0.02 -0.02 -0.32 -0.04 1.64 1.28 2o02P1 LEU 422 HD13 0.01 0.01 -0.03 -0.04 0.93 0.89 2o02P1 LEU 422 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2o02P1 LEU 423 H 0.02 0.13 -0.04 -0.55 8.37 7.93 2o02P1 LEU 423 HA 0.02 0.11 0.35 -0.75 4.35 4.08 2o02P1 LEU 423 HB2 -0.00 0.00 0.07 -0.04 1.64 1.66 2o02P1 LEU 423 HB3 0.01 0.00 -0.04 -0.04 1.64 1.57 2o02P1 LEU 423 HG 0.10 -0.04 0.07 -0.04 1.64 1.73 2o02P1 LEU 423 HD13 0.10 0.00 0.01 -0.04 0.93 1.00 2o02P1 LEU 423 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 2o02P1 ASP 424 H -0.01 0.05 -0.27 -0.55 8.40 7.62 2o02P1 ASP 424 HA -0.01 0.08 0.40 -0.75 4.63 4.34 2o02P1 ASP 424 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.66 2o02P1 ASP 424 HB3 -0.01 0.12 0.09 -0.04 2.70 2.86 2o02P1 ALA 425 H -0.00 0.51 -0.13 -0.55 8.40 8.23 2o02P1 ALA 425 HA -0.00 0.03 0.35 -0.75 4.34 3.96 2o02P1 ALA 425 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2o02P1 LEU 426 H 0.00 0.32 -0.36 -0.55 8.37 7.78 2o02P1 LEU 426 HA 0.00 0.05 0.36 -0.75 4.35 4.01 2o02P1 LEU 426 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 2o02P1 LEU 426 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 2o02P1 LEU 426 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 2o02P1 LEU 426 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 2o02P1 LEU 426 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2o02P1 ASP 427 H 0.00 0.46 -0.36 -0.55 8.40 7.96 2o02P1 ASP 427 HA -0.00 -0.02 0.30 -0.75 4.63 4.16 2o02P1 ASP 427 HB2 0.00 0.06 -0.09 -0.04 2.71 2.64 2o02P1 ASP 427 HB3 0.00 0.08 -0.17 -0.04 2.70 2.57 2o02P1 LEU 428 H 0.00 0.04 -0.10 -0.55 8.37 7.77 2o02P1 LEU 428 HA 0.00 0.07 0.24 -0.75 4.35 3.91 2o02P1 LEU 428 HB2 0.00 -0.04 0.01 -0.04 1.64 1.58 2o02P1 LEU 428 HB3 0.01 0.04 -0.13 -0.04 1.64 1.51 2o02P1 LEU 428 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 2o02P1 LEU 428 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 2o02P1 LEU 428 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 2o02P1 ALA 429 H 0.00 0.13 0.16 -0.55 8.40 8.15 2o02P1 ALA 429 HA 0.00 0.10 0.48 -0.75 4.34 4.16 2o02P1 ALA 429 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 2o02P1 SER 430 H 0.00 0.23 0.09 -0.55 8.46 8.24 2o02P1 SER 430 HA 0.00 0.04 0.08 -0.75 4.49 3.85 2o02P1 SER 430 HB2 0.00 0.35 -0.26 -0.04 3.95 4.01 2o02P1 SER 430 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02