============================================================================= 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 65.249 -16.081 24.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3afrC1 LYS 625 HA -0.01 -0.06 0.18 -0.75 4.32 3.67 3afrC1 LYS 625 HB2 0.06 -0.00 0.05 -0.04 1.87 1.94 3afrC1 LYS 625 HB3 0.04 -0.00 0.11 -0.04 1.79 1.90 3afrC1 LYS 625 HG2 0.10 -0.02 0.01 -0.04 1.46 1.52 3afrC1 LYS 625 HG3 0.29 -0.02 -0.18 -0.04 1.46 1.51 3afrC1 LYS 625 HD2 0.06 0.01 0.00 -0.04 1.69 1.72 3afrC1 LYS 625 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.67 3afrC1 LYS 625 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 3afrC1 LYS 625 HE3 0.22 -0.01 -0.05 -0.04 2.99 3.10 3afrC1 ASN 626 H -0.16 0.22 0.10 -0.55 8.53 8.14 3afrC1 ASN 626 HA 0.04 0.15 0.88 -0.75 4.76 5.07 3afrC1 ASN 626 HB2 -0.06 -0.01 0.12 -0.04 2.88 2.89 3afrC1 ASN 626 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 3afrC1 ASN 626 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 3afrC1 ASN 626 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 3afrC1 HIS 627 H 0.15 0.22 -0.01 -0.55 8.41 8.22 3afrC1 HIS 627 HA 0.00 0.22 0.91 -0.75 4.63 5.01 3afrC1 HIS 627 HB2 0.00 0.05 0.14 -0.04 3.26 3.41 3afrC1 HIS 627 HB3 0.00 -0.11 0.15 -0.04 3.20 3.19 3afrC1 HIS 627 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 3afrC1 HIS 627 HE1 0.00 0.04 -0.15 -0.04 7.75 7.60 3afrC1 PRO 628 HA 0.03 0.11 0.43 -0.51 4.44 4.49 3afrC1 PRO 628 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 3afrC1 PRO 628 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3afrC1 PRO 628 HG2 -0.00 -0.07 0.09 -0.04 2.03 2.01 3afrC1 PRO 628 HG3 -0.01 0.11 0.03 -0.04 2.03 2.12 3afrC1 PRO 628 HD2 -0.04 0.26 -0.03 -0.04 3.68 3.83 3afrC1 PRO 628 HD3 -0.02 0.12 -0.21 -0.04 3.65 3.50 3afrC1 MET 629 H 0.03 0.15 -0.12 -0.55 8.47 7.98 3afrC1 MET 629 HA 0.02 0.14 0.48 -0.75 4.52 4.40 3afrC1 MET 629 HB2 0.03 -0.03 0.08 -0.04 2.15 2.18 3afrC1 MET 629 HB3 0.02 0.06 -0.01 -0.04 2.03 2.06 3afrC1 MET 629 HG2 0.01 0.04 0.01 -0.04 2.63 2.65 3afrC1 MET 629 HG3 0.01 -0.04 0.04 -0.04 2.56 2.53 3afrC1 MET 629 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 3afrC1 LEU 630 H 0.07 0.07 -0.17 -0.55 8.37 7.78 3afrC1 LEU 630 HA 0.02 0.08 0.40 -0.75 4.35 4.11 3afrC1 LEU 630 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 3afrC1 LEU 630 HB3 0.08 0.09 0.10 -0.04 1.64 1.87 3afrC1 LEU 630 HG -0.02 0.03 -0.09 -0.04 1.64 1.51 3afrC1 LEU 630 HD13 0.00 0.00 0.03 -0.04 0.93 0.93 3afrC1 LEU 630 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 3afrC1 MET 631 H 0.05 0.48 -0.20 -0.55 8.47 8.25 3afrC1 MET 631 HA 0.01 0.04 0.38 -0.75 4.52 4.20 3afrC1 MET 631 HB2 0.04 0.04 0.07 -0.04 2.15 2.27 3afrC1 MET 631 HB3 0.03 0.07 0.08 -0.04 2.03 2.16 3afrC1 MET 631 HG2 0.01 0.04 -0.11 -0.04 2.63 2.53 3afrC1 MET 631 HG3 0.01 -0.02 0.01 -0.04 2.56 2.52 3afrC1 MET 631 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 3afrC1 ASN 632 H 0.02 0.50 -0.11 -0.55 8.53 8.38 3afrC1 ASN 632 HA 0.01 0.09 0.43 -0.75 4.76 4.53 3afrC1 ASN 632 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 3afrC1 ASN 632 HB3 0.01 0.05 0.20 -0.04 2.79 3.01 3afrC1 ASN 632 HD21 0.00 -0.03 0.01 -0.04 7.03 6.98 3afrC1 ASN 632 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 3afrC1 LEU 633 H 0.01 0.40 -0.29 -0.55 8.37 7.95 3afrC1 LEU 633 HA 0.01 0.08 0.52 -0.75 4.35 4.20 3afrC1 LEU 633 HB2 0.01 0.07 0.11 -0.04 1.64 1.78 3afrC1 LEU 633 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 3afrC1 LEU 633 HG 0.01 0.11 0.06 -0.04 1.64 1.77 3afrC1 LEU 633 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 3afrC1 LEU 633 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3afrC1 LEU 634 H 0.01 0.39 -0.19 -0.55 8.37 8.02 3afrC1 LEU 634 HA -0.00 0.04 0.50 -0.75 4.35 4.13 3afrC1 LEU 634 HB2 0.00 0.09 0.13 -0.04 1.64 1.82 3afrC1 LEU 634 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.62 3afrC1 LEU 634 HG -0.00 0.11 0.05 -0.04 1.64 1.76 3afrC1 LEU 634 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 3afrC1 LEU 634 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3afrC1 LYS 635 H 0.00 0.22 -0.83 -0.55 8.42 7.26 3afrC1 LYS 635 HA 0.00 0.11 0.10 -0.75 4.32 3.78 3afrC1 LYS 635 HB2 0.00 -0.01 -0.12 -0.04 1.87 1.69 3afrC1 LYS 635 HB3 0.00 0.38 0.61 -0.04 1.79 2.74 3afrC1 LYS 635 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 3afrC1 LYS 635 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3afrC1 LYS 635 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3afrC1 LYS 635 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3afrC1 LYS 635 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3afrC1 LYS 635 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94