============================================================================= 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 7.247 -9.523 16.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zmjC1 LYS 625 HA -0.05 -0.01 0.16 -0.75 4.32 3.67 2zmjC1 LYS 625 HB2 -0.26 -0.06 -0.13 -0.04 1.87 1.38 2zmjC1 LYS 625 HB3 -0.20 0.02 0.01 -0.04 1.79 1.58 2zmjC1 LYS 625 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 2zmjC1 LYS 625 HG3 0.10 -0.02 0.01 -0.04 1.46 1.52 2zmjC1 LYS 625 HD2 0.07 0.00 -0.00 -0.04 1.69 1.72 2zmjC1 LYS 625 HD3 0.20 -0.02 -0.03 -0.04 1.68 1.79 2zmjC1 LYS 625 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.88 2zmjC1 LYS 625 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2zmjC1 ASN 626 H 0.05 0.17 0.04 -0.55 8.53 8.24 2zmjC1 ASN 626 HA 0.05 -0.07 0.38 -0.75 4.76 4.36 2zmjC1 ASN 626 HB2 -0.02 -0.01 -0.25 -0.04 2.88 2.56 2zmjC1 ASN 626 HB3 -0.05 0.09 0.28 -0.04 2.79 3.07 2zmjC1 ASN 626 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2zmjC1 ASN 626 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 2zmjC1 HIS 627 H 0.20 0.13 0.03 -0.55 8.41 8.22 2zmjC1 HIS 627 HA 0.00 0.30 0.83 -0.75 4.63 5.01 2zmjC1 HIS 627 HB2 0.00 -0.02 0.18 -0.04 3.26 3.38 2zmjC1 HIS 627 HB3 0.00 -0.12 0.07 -0.04 3.20 3.11 2zmjC1 HIS 627 HD2 0.00 -0.08 -0.06 -0.04 6.97 6.78 2zmjC1 HIS 627 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 2zmjC1 PRO 628 HA 0.02 0.09 0.36 -0.51 4.44 4.40 2zmjC1 PRO 628 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 2zmjC1 PRO 628 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 2zmjC1 PRO 628 HG2 -0.01 0.07 0.10 -0.04 2.03 2.14 2zmjC1 PRO 628 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2zmjC1 PRO 628 HD2 -0.01 0.06 0.24 -0.04 3.68 3.92 2zmjC1 PRO 628 HD3 -0.04 0.62 0.04 -0.04 3.65 4.23 2zmjC1 MET 629 H 0.04 0.15 -0.08 -0.55 8.47 8.03 2zmjC1 MET 629 HA 0.02 0.14 0.30 -0.75 4.52 4.22 2zmjC1 MET 629 HB2 0.03 -0.01 0.06 -0.04 2.15 2.18 2zmjC1 MET 629 HB3 0.02 0.06 0.00 -0.04 2.03 2.07 2zmjC1 MET 629 HG2 0.01 0.06 -0.00 -0.04 2.63 2.66 2zmjC1 MET 629 HG3 0.01 -0.08 0.01 -0.04 2.56 2.46 2zmjC1 MET 629 HE3 0.00 0.01 0.01 -0.04 2.10 2.09 2zmjC1 LEU 630 H 0.06 0.06 -0.11 -0.55 8.37 7.83 2zmjC1 LEU 630 HA 0.01 0.11 0.53 -0.75 4.35 4.25 2zmjC1 LEU 630 HB2 0.04 -0.01 0.09 -0.04 1.64 1.71 2zmjC1 LEU 630 HB3 0.05 0.03 0.09 -0.04 1.64 1.76 2zmjC1 LEU 630 HG -0.05 0.03 -0.11 -0.04 1.64 1.47 2zmjC1 LEU 630 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 2zmjC1 LEU 630 HD23 -0.12 0.00 -0.01 -0.04 0.89 0.73 2zmjC1 MET 631 H 0.05 0.56 -0.12 -0.55 8.47 8.42 2zmjC1 MET 631 HA 0.01 0.01 0.41 -0.75 4.52 4.20 2zmjC1 MET 631 HB2 0.05 -0.03 0.10 -0.04 2.15 2.23 2zmjC1 MET 631 HB3 0.03 0.18 0.13 -0.04 2.03 2.34 2zmjC1 MET 631 HG2 0.02 -0.01 -0.05 -0.04 2.63 2.54 2zmjC1 MET 631 HG3 0.01 -0.01 -0.14 -0.04 2.56 2.38 2zmjC1 MET 631 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 2zmjC1 ASN 632 H 0.02 0.31 -0.25 -0.55 8.53 8.06 2zmjC1 ASN 632 HA 0.01 0.02 0.43 -0.75 4.76 4.47 2zmjC1 ASN 632 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 2zmjC1 ASN 632 HB3 0.01 0.03 0.17 -0.04 2.79 2.96 2zmjC1 ASN 632 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 2zmjC1 ASN 632 HD22 0.01 0.03 -0.09 -0.04 7.74 7.64 2zmjC1 LEU 633 H 0.01 0.38 -0.24 -0.55 8.37 7.97 2zmjC1 LEU 633 HA 0.00 0.07 0.53 -0.75 4.35 4.19 2zmjC1 LEU 633 HB2 0.00 0.05 0.18 -0.04 1.64 1.83 2zmjC1 LEU 633 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 2zmjC1 LEU 633 HG 0.01 0.08 0.04 -0.04 1.64 1.73 2zmjC1 LEU 633 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 2zmjC1 LEU 633 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2zmjC1 LEU 634 H 0.00 0.31 -0.26 -0.55 8.37 7.88 2zmjC1 LEU 634 HA -0.00 0.09 0.64 -0.75 4.35 4.32 2zmjC1 LEU 634 HB2 -0.00 0.08 0.13 -0.04 1.64 1.80 2zmjC1 LEU 634 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 2zmjC1 LEU 634 HG -0.01 0.07 -0.01 -0.04 1.64 1.65 2zmjC1 LEU 634 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2zmjC1 LEU 634 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 2zmjC1 LYS 635 H 0.00 0.38 -0.13 -0.55 8.42 8.11 2zmjC1 LYS 635 HA 0.00 0.01 0.17 -0.75 4.32 3.76 2zmjC1 LYS 635 HB2 0.00 -0.05 0.06 -0.04 1.87 1.84 2zmjC1 LYS 635 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2zmjC1 LYS 635 HG2 0.01 0.01 0.16 -0.04 1.46 1.59 2zmjC1 LYS 635 HG3 0.00 0.10 -0.02 -0.04 1.46 1.50 2zmjC1 LYS 635 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2zmjC1 LYS 635 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 2zmjC1 LYS 635 HE2 0.00 -0.08 0.02 -0.04 2.99 2.89 2zmjC1 LYS 635 HE3 0.00 0.10 0.07 -0.04 2.99 3.13