============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a3iB1 GLN 1430 HA 0.00 -0.05 0.14 -0.75 4.36 3.69 2a3iB1 GLN 1430 HB2 0.00 -0.02 -0.12 -0.04 2.15 1.97 2a3iB1 GLN 1430 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 2a3iB1 GLN 1430 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 2a3iB1 GLN 1430 HG3 0.00 0.01 -0.06 -0.04 2.39 2.30 2a3iB1 GLN 1430 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2a3iB1 GLN 1430 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2a3iB1 GLN 1431 H 0.00 0.15 0.04 -0.55 8.47 8.11 2a3iB1 GLN 1431 HA 0.00 0.20 0.90 -0.75 4.36 4.71 2a3iB1 GLN 1431 HB2 0.00 0.08 -0.11 -0.04 2.15 2.08 2a3iB1 GLN 1431 HB3 0.00 -0.05 0.07 -0.04 2.02 2.01 2a3iB1 GLN 1431 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 2a3iB1 GLN 1431 HG3 0.00 -0.04 -0.28 -0.04 2.39 2.03 2a3iB1 GLN 1431 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2a3iB1 GLN 1431 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2a3iB1 LYS 1432 H 0.00 0.21 0.09 -0.55 8.42 8.16 2a3iB1 LYS 1432 HA 0.00 0.05 0.28 -0.75 4.32 3.89 2a3iB1 LYS 1432 HB2 0.00 0.22 0.53 -0.04 1.87 2.58 2a3iB1 LYS 1432 HB3 0.00 -0.10 0.18 -0.04 1.79 1.84 2a3iB1 LYS 1432 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 2a3iB1 LYS 1432 HG3 0.00 0.02 -0.56 -0.04 1.46 0.87 2a3iB1 LYS 1432 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 2a3iB1 LYS 1432 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2a3iB1 LYS 1432 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2a3iB1 LYS 1432 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 2a3iB1 SER 1433 H 0.00 0.13 0.12 -0.55 8.46 8.16 2a3iB1 SER 1433 HA 0.00 -0.01 0.42 -0.75 4.49 4.16 2a3iB1 SER 1433 HB2 0.00 0.08 -0.13 -0.04 3.95 3.86 2a3iB1 SER 1433 HB3 0.00 0.36 0.28 -0.04 3.93 4.53 2a3iB1 LEU 1434 H 0.00 0.17 0.14 -0.55 8.37 8.13 2a3iB1 LEU 1434 HA 0.00 0.10 0.35 -0.75 4.35 4.05 2a3iB1 LEU 1434 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 2a3iB1 LEU 1434 HB3 0.00 0.08 0.06 -0.04 1.64 1.73 2a3iB1 LEU 1434 HG 0.00 -0.14 0.15 -0.04 1.64 1.61 2a3iB1 LEU 1434 HD13 0.00 0.03 0.05 -0.04 0.93 0.97 2a3iB1 LEU 1434 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2a3iB1 LEU 1435 H 0.00 0.06 -0.16 -0.55 8.37 7.73 2a3iB1 LEU 1435 HA 0.00 0.10 0.39 -0.75 4.35 4.08 2a3iB1 LEU 1435 HB2 0.00 -0.07 0.09 -0.04 1.64 1.62 2a3iB1 LEU 1435 HB3 0.00 0.09 -0.08 -0.04 1.64 1.61 2a3iB1 LEU 1435 HG 0.00 0.05 0.01 -0.04 1.64 1.66 2a3iB1 LEU 1435 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2a3iB1 LEU 1435 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2a3iB1 GLN 1436 H 0.00 0.06 -0.23 -0.55 8.47 7.76 2a3iB1 GLN 1436 HA 0.00 0.05 0.36 -0.75 4.36 4.02 2a3iB1 GLN 1436 HB2 0.00 0.29 0.18 -0.04 2.15 2.58 2a3iB1 GLN 1436 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 2a3iB1 GLN 1436 HG2 0.00 0.01 -0.00 -0.04 2.40 2.36 2a3iB1 GLN 1436 HG3 0.00 -0.15 0.02 -0.04 2.39 2.22 2a3iB1 GLN 1436 HE21 0.00 0.06 -0.07 -0.04 6.97 6.92 2a3iB1 GLN 1436 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2a3iB1 GLN 1437 H 0.00 0.49 -0.20 -0.55 8.47 8.21 2a3iB1 GLN 1437 HA 0.00 0.05 0.33 -0.75 4.36 3.99 2a3iB1 GLN 1437 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 2a3iB1 GLN 1437 HB3 0.00 -0.03 -0.05 -0.04 2.02 1.90 2a3iB1 GLN 1437 HG2 0.00 -0.01 -0.06 -0.04 2.40 2.29 2a3iB1 GLN 1437 HG3 0.00 0.26 -0.22 -0.04 2.39 2.39 2a3iB1 GLN 1437 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 2a3iB1 GLN 1437 HE22 0.00 -0.05 -0.12 -0.04 7.69 7.48 2a3iB1 LEU 1438 H 0.00 0.62 -0.03 -0.55 8.37 8.41 2a3iB1 LEU 1438 HA 0.00 -0.00 0.39 -0.75 4.35 3.99 2a3iB1 LEU 1438 HB2 0.00 0.09 0.14 -0.04 1.64 1.84 2a3iB1 LEU 1438 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2a3iB1 LEU 1438 HG 0.00 0.03 0.09 -0.04 1.64 1.72 2a3iB1 LEU 1438 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2a3iB1 LEU 1438 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2a3iB1 LEU 1439 H 0.00 0.41 -0.33 -0.55 8.37 7.90 2a3iB1 LEU 1439 HA 0.00 0.07 0.59 -0.75 4.35 4.26 2a3iB1 LEU 1439 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 2a3iB1 LEU 1439 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2a3iB1 LEU 1439 HG 0.00 0.00 0.00 -0.04 1.64 1.61 2a3iB1 LEU 1439 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2a3iB1 LEU 1439 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 2a3iB1 THR 1440 H 0.00 0.34 -0.27 -0.55 8.28 7.79 2a3iB1 THR 1440 HA 0.00 0.18 0.94 -0.75 4.39 4.76 2a3iB1 THR 1440 HB 0.00 -0.08 0.14 -0.04 4.32 4.34 2a3iB1 THR 1440 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2a3iB1 GLU 1441 H 0.00 0.22 -0.10 -0.55 8.60 8.18 2a3iB1 GLU 1441 HA 0.00 -0.01 0.14 -0.75 4.29 3.67 2a3iB1 GLU 1441 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 2a3iB1 GLU 1441 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2a3iB1 GLU 1441 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2a3iB1 GLU 1441 HG3 0.00 -0.05 -0.07 -0.04 2.34 2.17