============================================================================= 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 ============================================================================= 1bjrI1 VAL 280 HA 0.00 -0.07 0.09 -0.75 4.13 3.39 1bjrI1 VAL 280 HB 0.00 -0.61 0.20 -0.04 2.12 1.66 1bjrI1 VAL 280 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 1bjrI1 VAL 280 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1bjrI1 ALA 281 H 0.00 0.00 -0.05 -0.55 8.40 7.80 1bjrI1 ALA 281 HA 0.00 0.35 1.00 -0.75 4.34 4.94 1bjrI1 ALA 281 HB3 0.00 -0.03 0.03 -0.04 1.41 1.38 1bjrI1 GLN 282 H 0.00 0.01 0.06 -0.55 8.47 7.99 1bjrI1 GLN 282 HA 0.00 -0.02 0.21 -0.75 4.36 3.80 1bjrI1 GLN 282 HB2 0.00 -0.00 0.11 -0.04 2.15 2.21 1bjrI1 GLN 282 HB3 0.00 0.10 0.01 -0.04 2.02 2.09 1bjrI1 GLN 282 HG2 0.00 -0.00 0.13 -0.04 2.40 2.49 1bjrI1 GLN 282 HG3 0.00 0.04 0.08 -0.04 2.39 2.47 1bjrI1 GLN 282 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 1bjrI1 GLN 282 HE22 0.00 0.02 0.05 -0.04 7.69 7.71 1bjrI1 GLY 283 H 0.00 0.04 0.06 -0.55 8.43 7.98 1bjrI1 GLY 283 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1bjrI1 GLY 283 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 1bjrI1 GLY 284 H 0.00 0.04 -0.05 -0.55 8.43 7.87 1bjrI1 GLY 284 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 1bjrI1 GLY 284 HA3 0.00 -0.04 0.33 -0.51 4.01 3.79 1bjrI1 ALA 285 H 0.00 0.44 0.45 -0.55 8.40 8.74 1bjrI1 ALA 285 HA 0.00 -0.11 0.31 -0.75 4.34 3.79 1bjrI1 ALA 285 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1bjrI1 ALA 286 H 0.00 0.10 0.15 -0.55 8.40 8.10 1bjrI1 ALA 286 HA 0.00 0.21 0.56 -0.75 4.34 4.36 1bjrI1 ALA 286 HB3 0.00 -0.04 0.04 -0.04 1.41 1.37 1bjrI1 GLY 287 H 0.00 0.11 0.12 -0.55 8.43 8.11 1bjrI1 GLY 287 HA2 0.00 0.27 0.43 -0.51 4.01 4.20 1bjrI1 GLY 287 HA3 0.00 0.30 0.45 -0.51 4.01 4.25 1bjrI1 LEU 288 H 0.00 0.25 0.15 -0.55 8.37 8.22 1bjrI1 LEU 288 HA 0.00 -0.01 0.35 -0.75 4.35 3.93 1bjrI1 LEU 288 HB2 0.00 0.10 0.14 -0.04 1.64 1.84 1bjrI1 LEU 288 HB3 0.00 0.03 0.17 -0.04 1.64 1.80 1bjrI1 LEU 288 HG 0.00 -0.03 0.17 -0.04 1.64 1.74 1bjrI1 LEU 288 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1bjrI1 LEU 288 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1bjrI1 ALA 289 H 0.00 0.36 -0.34 -0.55 8.40 7.87 1bjrI1 ALA 289 HA 0.00 0.08 0.16 -0.75 4.34 3.82 1bjrI1 ALA 289 HB3 0.00 0.10 0.01 -0.04 1.41 1.48