============================================================================= 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 3 0.900 -28.505 -23.613 10.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v17A1 THR 386 HA -0.40 -0.03 0.12 -0.75 4.39 3.33 2v17A1 THR 386 HB -0.07 -0.00 0.03 -0.04 4.32 4.24 2v17A1 THR 386 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 2v17A1 ASP 387 H -0.17 0.18 0.06 -0.55 8.40 7.93 2v17A1 ASP 387 HA -0.13 0.11 0.78 -0.75 4.63 4.64 2v17A1 ASP 387 HB2 -0.06 0.01 0.13 -0.04 2.71 2.74 2v17A1 ASP 387 HB3 -0.06 0.01 0.19 -0.04 2.70 2.80 2v17A1 HIS 388 H -0.07 0.26 -0.08 -0.55 8.41 7.97 2v17A1 HIS 388 HA 0.00 0.20 0.80 -0.75 4.63 4.88 2v17A1 HIS 388 HB2 0.00 0.04 -0.00 -0.04 3.26 3.26 2v17A1 HIS 388 HB3 0.00 -0.02 0.14 -0.04 3.20 3.28 2v17A1 HIS 388 HD2 0.00 -0.00 -0.05 -0.04 6.97 6.87 2v17A1 HIS 388 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 2v17A1 GLY 389 H 0.02 0.04 -0.20 -0.55 8.43 7.74 2v17A1 GLY 389 HA2 0.02 -0.02 0.22 -0.51 4.01 3.72 2v17A1 GLY 389 HA3 0.04 0.17 0.78 -0.51 4.01 4.49 2v17A1 ALA 390 H 0.02 0.08 0.13 -0.55 8.40 8.08 2v17A1 ALA 390 HA 0.01 0.01 0.45 -0.75 4.34 4.06 2v17A1 ALA 390 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2v17A1 GLU 391 H 0.01 0.14 0.08 -0.55 8.60 8.28 2v17A1 GLU 391 HA 0.02 0.20 0.48 -0.75 4.29 4.24 2v17A1 GLU 391 HB2 0.02 0.12 -0.24 -0.04 2.09 1.94 2v17A1 GLU 391 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 2v17A1 GLU 391 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2v17A1 GLU 391 HG3 0.03 0.07 0.02 -0.04 2.34 2.41