============================================================================= 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 49.494 35.437 19.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ci9M1 GLU 470 HA -0.02 -0.13 0.23 -0.75 4.29 3.61 2ci9M1 GLU 470 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2ci9M1 GLU 470 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2ci9M1 GLU 470 HG2 0.02 0.05 -0.00 -0.04 2.34 2.36 2ci9M1 GLU 470 HG3 0.04 0.10 -0.24 -0.04 2.34 2.20 2ci9M1 GLU 471 H -0.03 0.06 0.09 -0.55 8.60 8.18 2ci9M1 GLU 471 HA 0.03 0.16 0.44 -0.75 4.29 4.17 2ci9M1 GLU 471 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 2ci9M1 GLU 471 HB3 0.06 0.00 0.06 -0.04 1.99 2.07 2ci9M1 GLU 471 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2ci9M1 GLU 471 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 2ci9M1 HIS 472 H 0.07 0.01 -0.13 -0.55 8.41 7.81 2ci9M1 HIS 472 HA 0.00 0.08 0.66 -0.75 4.63 4.62 2ci9M1 HIS 472 HB2 0.00 -0.04 0.13 -0.04 3.26 3.31 2ci9M1 HIS 472 HB3 0.00 0.06 -0.02 -0.04 3.20 3.20 2ci9M1 HIS 472 HD2 0.00 0.00 -0.18 -0.04 6.97 6.74 2ci9M1 HIS 472 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 2ci9M1 ILE 473 H 0.04 0.20 0.12 -0.55 8.25 8.06 2ci9M1 ILE 473 HA 0.03 0.20 0.49 -0.75 4.18 4.14 2ci9M1 ILE 473 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2ci9M1 ILE 473 HG12 0.03 0.16 -0.12 -0.04 1.49 1.51 2ci9M1 ILE 473 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.12 2ci9M1 ILE 473 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 2ci9M1 ILE 473 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 2ci9M1 ASP 475 HA -0.00 -0.09 0.20 -0.75 4.63 3.98 2ci9M1 ASP 475 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 2ci9M1 ASP 475 HB3 -0.00 0.00 0.01 -0.04 2.70 2.66 2ci9M1 GLU 476 H -0.00 0.05 0.09 -0.55 8.60 8.19 2ci9M1 GLU 476 HA 0.00 0.07 0.50 -0.75 4.29 4.10 2ci9M1 GLU 476 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2ci9M1 GLU 476 HB3 0.00 0.07 -0.00 -0.04 1.99 2.01 2ci9M1 GLU 476 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2ci9M1 GLU 476 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2ci9M1 VAL 477 H 0.00 0.11 0.18 -0.55 8.24 7.98 2ci9M1 VAL 477 HA -0.00 0.06 0.62 -0.75 4.13 4.06 2ci9M1 VAL 477 HB 0.00 -0.05 0.14 -0.04 2.12 2.17 2ci9M1 VAL 477 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.89 2ci9M1 VAL 477 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 2ci9M1 ALA 478 H -0.00 0.07 0.14 -0.55 8.40 8.06 2ci9M1 ALA 478 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 2ci9M1 ALA 478 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2ci9M1 ALA 479 H -0.00 0.04 0.14 -0.55 8.40 8.03 2ci9M1 ALA 479 HA 0.00 0.07 0.57 -0.75 4.34 4.23 2ci9M1 ALA 479 HB3 0.00 -0.00 0.10 -0.04 1.41 1.46 2ci9M1 ASP 480 H 0.00 0.05 0.13 -0.55 8.40 8.04 2ci9M1 ASP 480 HA -0.00 0.08 0.45 -0.75 4.63 4.40 2ci9M1 ASP 480 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 2ci9M1 ASP 480 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.73 2ci9M1 PRO 481 HA -0.00 0.11 0.18 -0.51 4.44 4.22 2ci9M1 PRO 481 HB2 -0.00 0.01 0.05 -0.04 2.28 2.29 2ci9M1 PRO 481 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2ci9M1 PRO 481 HG2 -0.00 0.02 0.06 -0.04 2.03 2.06 2ci9M1 PRO 481 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2ci9M1 PRO 481 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 2ci9M1 PRO 481 HD3 -0.00 0.19 0.17 -0.04 3.65 3.97