============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 -6.701 2.534 -13.962 -99.200 -91.000 PHE 29 1.000 -7.643 -7.121 -9.305 -99.200 -91.000 PHE 30 1.000 -3.707 -8.295 -2.276 -99.200 -91.000 HIS 50 0.900 3.934 -16.702 -9.818 -99.200 -91.000 PHE 52 1.000 1.441 -6.238 -4.895 -99.200 -91.000 PHE 54 1.000 2.607 -1.886 -5.885 -99.200 -91.000 HIS 58 0.900 5.025 7.934 -13.052 -99.200 -91.000 TYR 65 0.840 9.298 27.114 -14.219 -99.200 -91.000 TRP 76 1.040 3.928 1.488 -9.939 -99.200 -91.000 TRP6 76 1.020 5.926 1.996 -11.157 -99.200 -91.000 TYR 77 0.840 3.306 -8.493 -13.185 -99.200 -91.000 HIS 79 0.900 7.103 -13.168 -10.363 -99.200 -91.000 TYR 86 0.840 10.442 -14.058 -19.160 -99.200 -91.000 PHE 98 1.000 8.582 -4.017 -16.702 -99.200 -91.000 TRP 110 1.040 7.669 -19.846 -22.144 -99.200 -91.000 TRP6 110 1.020 9.690 -18.860 -22.973 -99.200 -91.000 PHE 116 1.000 1.441 -24.930 -15.701 -99.200 -91.000 PHE 120 1.000 -4.043 -12.378 -15.781 -99.200 -91.000 PHE 131 1.000 2.134 7.211 -16.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dmzA12 GLY 573 H 0.01 0.14 -0.03 -0.55 8.43 8.00 1dmzA12 GLY 573 HA2 0.01 -0.09 0.15 -0.51 4.01 3.56 1dmzA12 GLY 573 HA3 0.00 0.03 0.20 -0.51 4.01 3.74 1dmzA12 ASN 574 H 0.01 0.19 0.07 -0.55 8.53 8.26 1dmzA12 ASN 574 HA 0.01 0.16 0.54 -0.75 4.76 4.72 1dmzA12 ASN 574 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 1dmzA12 ASN 574 HB3 0.02 0.02 0.02 -0.04 2.79 2.80 1dmzA12 ASN 574 HD21 0.02 -0.00 -0.07 -0.04 7.03 6.94 1dmzA12 ASN 574 HD22 0.01 0.01 0.02 -0.04 7.74 7.75 1dmzA12 GLY 575 H 0.02 -0.04 -0.35 -0.55 8.43 7.52 1dmzA12 GLY 575 HA2 0.03 0.15 0.31 -0.51 4.01 3.99 1dmzA12 GLY 575 HA3 0.03 0.08 0.33 -0.51 4.01 3.95 1dmzA12 ARG 576 H 0.02 0.24 -0.08 -0.55 8.46 8.09 1dmzA12 ARG 576 HA 0.03 0.10 0.63 -0.75 4.34 4.33 1dmzA12 ARG 576 HB2 -0.00 -0.10 0.04 -0.04 1.90 1.80 1dmzA12 ARG 576 HB3 -0.02 0.05 0.05 -0.04 1.80 1.84 1dmzA12 ARG 576 HG2 -0.05 0.07 -0.23 -0.04 1.67 1.43 1dmzA12 ARG 576 HG3 -0.02 0.00 -0.10 -0.04 1.67 1.51 1dmzA12 ARG 576 HD2 -0.07 -0.01 -0.24 -0.04 3.22 2.86 1dmzA12 ARG 576 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 1dmzA12 PHE 577 H 0.13 0.30 0.34 -0.55 8.34 8.56 1dmzA12 PHE 577 HA -0.03 0.07 0.84 -0.75 4.62 4.75 1dmzA12 PHE 577 HB2 -0.03 0.01 0.08 -0.04 3.15 3.18 1dmzA12 PHE 577 HB3 -0.03 -0.06 0.23 -0.04 3.06 3.16 1dmzA12 PHE 577 HD2 -0.04 0.18 0.01 -0.04 7.28 7.39 1dmzA12 PHE 577 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1dmzA12 PHE 577 HZ -0.05 -0.06 -0.04 -0.04 7.32 7.13 1dmzA12 LEU 578 H -0.44 0.42 0.28 -0.55 8.37 8.09 1dmzA12 LEU 578 HA -0.63 0.24 0.95 -0.75 4.35 4.16 1dmzA12 LEU 578 HB2 -2.61 0.03 -0.10 -0.04 1.64 -1.09 1dmzA12 LEU 578 HB3 -0.76 -0.02 0.11 -0.04 1.64 0.93 1dmzA12 LEU 578 HG -0.37 -0.01 -0.24 -0.04 1.64 0.98 1dmzA12 LEU 578 HD13 -0.37 0.01 -0.18 -0.04 0.93 0.34 1dmzA12 LEU 578 HD23 -0.24 -0.00 -0.14 -0.04 0.89 0.47 1dmzA12 THR 579 H -0.25 0.49 0.28 -0.55 8.28 8.25 1dmzA12 THR 579 HA -0.15 0.09 1.17 -0.75 4.39 4.75 1dmzA12 THR 579 HB -0.11 -0.02 0.26 -0.04 4.32 4.41 1dmzA12 THR 579 HG23 -0.06 0.05 -0.10 -0.04 1.22 1.07 1dmzA12 LEU 580 H -0.11 0.38 0.14 -0.55 8.37 8.23 1dmzA12 LEU 580 HA -0.00 0.15 0.69 -0.75 4.35 4.44 1dmzA12 LEU 580 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.66 1dmzA12 LEU 580 HB3 0.28 0.00 -0.02 -0.04 1.64 1.85 1dmzA12 LEU 580 HG -0.14 -0.06 -0.26 -0.04 1.64 1.14 1dmzA12 LEU 580 HD13 -0.21 0.00 -0.12 -0.04 0.93 0.56 1dmzA12 LEU 580 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1dmzA12 LYS 581 H -0.00 0.71 0.29 -0.55 8.42 8.86 1dmzA12 LYS 581 HA -0.06 0.19 1.14 -0.75 4.32 4.83 1dmzA12 LYS 581 HB2 -0.06 0.11 0.24 -0.04 1.87 2.12 1dmzA12 LYS 581 HB3 -0.09 -0.00 0.10 -0.04 1.79 1.76 1dmzA12 LYS 581 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1dmzA12 LYS 581 HG3 -0.05 -0.03 -0.07 -0.04 1.46 1.27 1dmzA12 LYS 581 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 1dmzA12 LYS 581 HD3 -0.06 0.05 -0.07 -0.04 1.68 1.56 1dmzA12 LYS 581 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1dmzA12 LYS 581 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.83 1dmzA12 PRO 582 HA -0.87 0.18 0.81 -0.51 4.44 4.05 1dmzA12 PRO 582 HB2 -0.58 0.17 -0.02 -0.04 2.28 1.81 1dmzA12 PRO 582 HB3 -2.48 -0.09 0.09 -0.04 2.02 -0.49 1dmzA12 PRO 582 HG2 -0.22 -0.26 0.10 -0.04 2.03 1.61 1dmzA12 PRO 582 HG3 -0.17 -0.00 -0.01 -0.04 2.03 1.81 1dmzA12 PRO 582 HD2 -0.12 0.58 0.57 -0.04 3.68 4.67 1dmzA12 PRO 582 HD3 -0.05 0.06 0.03 -0.04 3.65 3.65 1dmzA12 LEU 583 H -0.28 0.16 0.37 -0.55 8.37 8.07 1dmzA12 LEU 583 HA -0.14 0.20 1.00 -0.75 4.35 4.66 1dmzA12 LEU 583 HB2 -0.10 -0.19 0.12 -0.04 1.64 1.42 1dmzA12 LEU 583 HB3 -0.10 0.03 0.06 -0.04 1.64 1.59 1dmzA12 LEU 583 HG -0.18 0.11 -0.09 -0.04 1.64 1.43 1dmzA12 LEU 583 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.68 1dmzA12 LEU 583 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 1dmzA12 PRO 584 HA -0.07 0.17 0.35 -0.51 4.44 4.38 1dmzA12 PRO 584 HB2 -0.05 0.03 -0.02 -0.04 2.28 2.20 1dmzA12 PRO 584 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 1dmzA12 PRO 584 HG2 -0.06 -0.03 0.10 -0.04 2.03 2.00 1dmzA12 PRO 584 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1dmzA12 PRO 584 HD2 -0.08 0.06 0.23 -0.04 3.68 3.85 1dmzA12 PRO 584 HD3 -0.07 0.17 0.19 -0.04 3.65 3.90 1dmzA12 ASP 585 H -0.07 0.07 -0.14 -0.55 8.40 7.71 1dmzA12 ASP 585 HA -0.05 0.03 0.30 -0.75 4.63 4.16 1dmzA12 ASP 585 HB2 -0.08 -0.03 -0.06 -0.04 2.71 2.50 1dmzA12 ASP 585 HB3 -0.07 0.01 -0.03 -0.04 2.70 2.57 1dmzA12 SER 586 H -0.10 0.02 -0.74 -0.55 8.46 7.10 1dmzA12 SER 586 HA -0.05 0.30 0.56 -0.75 4.49 4.55 1dmzA12 SER 586 HB2 -0.10 -0.01 0.05 -0.04 3.95 3.85 1dmzA12 SER 586 HB3 -0.18 0.36 0.28 -0.04 3.93 4.36 1dmzA12 ILE 587 H -0.07 0.29 0.29 -0.55 8.25 8.22 1dmzA12 ILE 587 HA -0.11 0.11 0.39 -0.75 4.18 3.81 1dmzA12 ILE 587 HB -0.22 0.02 0.11 -0.04 1.89 1.76 1dmzA12 ILE 587 HG12 -0.32 0.03 0.12 -0.04 1.49 1.28 1dmzA12 ILE 587 HG13 -0.16 0.02 0.19 -0.04 1.21 1.22 1dmzA12 ILE 587 HG23 -0.09 -0.04 -0.17 -0.04 0.93 0.58 1dmzA12 ILE 587 HD13 -0.34 -0.01 0.07 -0.04 0.88 0.56 1dmzA12 ILE 588 H -0.09 -0.10 -0.60 -0.55 8.25 6.91 1dmzA12 ILE 588 HA -0.05 0.04 0.61 -0.75 4.18 4.03 1dmzA12 ILE 588 HB -0.35 -0.06 0.17 -0.04 1.89 1.61 1dmzA12 ILE 588 HG12 0.06 -0.12 -0.01 -0.04 1.49 1.37 1dmzA12 ILE 588 HG13 0.29 0.05 0.05 -0.04 1.21 1.55 1dmzA12 ILE 588 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.89 1dmzA12 ILE 588 HD13 0.03 0.05 -0.34 -0.04 0.88 0.57 1dmzA12 GLN 589 H -0.07 0.14 -0.03 -0.55 8.47 7.96 1dmzA12 GLN 589 HA -0.12 0.22 0.56 -0.75 4.36 4.26 1dmzA12 GLN 589 HB2 -0.06 -0.04 0.10 -0.04 2.15 2.12 1dmzA12 GLN 589 HB3 -0.06 -0.04 0.08 -0.04 2.02 1.96 1dmzA12 GLN 589 HG2 -0.06 -0.09 -0.11 -0.04 2.40 2.10 1dmzA12 GLN 589 HG3 -0.09 0.06 -0.89 -0.04 2.39 1.44 1dmzA12 GLN 589 HE21 -0.08 0.18 0.04 -0.04 6.97 7.07 1dmzA12 GLN 589 HE22 -0.08 -0.19 -0.02 -0.04 7.69 7.36 1dmzA12 GLU 590 H -0.15 0.33 -0.18 -0.55 8.60 8.06 1dmzA12 GLU 590 HA -0.04 0.13 0.75 -0.75 4.29 4.38 1dmzA12 GLU 590 HB2 -0.02 -0.04 -0.08 -0.04 2.09 1.92 1dmzA12 GLU 590 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1dmzA12 GLU 590 HG2 -0.02 0.31 -0.27 -0.04 2.34 2.31 1dmzA12 GLU 590 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.12 1dmzA12 SER 591 H -0.00 0.17 0.18 -0.55 8.46 8.25 1dmzA12 SER 591 HA -0.03 0.21 1.11 -0.75 4.49 5.03 1dmzA12 SER 591 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 1dmzA12 SER 591 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 1dmzA12 LEU 592 H 0.05 1.05 0.45 -0.55 8.37 9.38 1dmzA12 LEU 592 HA 0.10 0.17 0.95 -0.75 4.35 4.81 1dmzA12 LEU 592 HB2 0.14 -0.05 0.19 -0.04 1.64 1.88 1dmzA12 LEU 592 HB3 0.27 0.02 0.08 -0.04 1.64 1.97 1dmzA12 LEU 592 HG 0.39 -0.05 0.08 -0.04 1.64 2.02 1dmzA12 LEU 592 HD13 0.16 0.01 -0.20 -0.04 0.93 0.86 1dmzA12 LEU 592 HD23 0.27 0.01 -0.07 -0.04 0.89 1.05 1dmzA12 GLU 593 H 0.04 0.23 0.17 -0.55 8.60 8.50 1dmzA12 GLU 593 HA -0.10 0.15 1.10 -0.75 4.29 4.68 1dmzA12 GLU 593 HB2 0.01 0.00 0.19 -0.04 2.09 2.24 1dmzA12 GLU 593 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1dmzA12 GLU 593 HG2 -0.03 -0.01 -0.09 -0.04 2.34 2.17 1dmzA12 GLU 593 HG3 -0.03 0.11 -0.56 -0.04 2.34 1.82 1dmzA12 ILE 594 H -0.25 0.60 0.32 -0.55 8.25 8.37 1dmzA12 ILE 594 HA -0.22 0.09 0.69 -0.75 4.18 3.99 1dmzA12 ILE 594 HB -0.34 0.00 0.20 -0.04 1.89 1.72 1dmzA12 ILE 594 HG12 -1.05 0.07 -0.01 -0.04 1.49 0.45 1dmzA12 ILE 594 HG13 -0.78 -0.07 -0.10 -0.04 1.21 0.22 1dmzA12 ILE 594 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1dmzA12 ILE 594 HD13 -0.33 0.02 -0.05 -0.04 0.88 0.48 1dmzA12 GLN 595 H 0.02 0.22 0.26 -0.55 8.47 8.44 1dmzA12 GLN 595 HA 0.06 0.06 0.61 -0.75 4.36 4.33 1dmzA12 GLN 595 HB2 0.07 -0.03 0.11 -0.04 2.15 2.25 1dmzA12 GLN 595 HB3 0.06 0.10 -0.00 -0.04 2.02 2.13 1dmzA12 GLN 595 HG2 0.03 -0.05 -0.06 -0.04 2.40 2.28 1dmzA12 GLN 595 HG3 0.06 0.05 0.08 -0.04 2.39 2.54 1dmzA12 GLN 595 HE21 0.04 0.25 -0.16 -0.04 6.97 7.07 1dmzA12 GLN 595 HE22 0.03 -0.05 -0.13 -0.04 7.69 7.51 1dmzA12 GLN 596 H 0.15 0.39 0.30 -0.55 8.47 8.76 1dmzA12 GLN 596 HA 0.15 -0.01 0.37 -0.75 4.36 4.12 1dmzA12 GLN 596 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 1dmzA12 GLN 596 HB3 0.13 -0.05 0.08 -0.04 2.02 2.13 1dmzA12 GLN 596 HG2 0.06 0.11 0.13 -0.04 2.40 2.66 1dmzA12 GLN 596 HG3 0.02 0.03 0.12 -0.04 2.39 2.52 1dmzA12 GLN 596 HE21 0.09 -0.04 -0.26 -0.04 6.97 6.72 1dmzA12 GLN 596 HE22 0.04 0.03 -0.12 -0.04 7.69 7.59 1dmzA12 GLY 597 H 0.11 0.05 0.39 -0.55 8.43 8.43 1dmzA12 GLY 597 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 1dmzA12 GLY 597 HA3 0.03 0.17 0.77 -0.51 4.01 4.47 1dmzA12 VAL 598 H 0.11 0.37 0.22 -0.55 8.24 8.38 1dmzA12 VAL 598 HA 0.11 0.11 0.60 -0.75 4.13 4.19 1dmzA12 VAL 598 HB 0.06 -0.01 0.24 -0.04 2.12 2.37 1dmzA12 VAL 598 HG13 0.17 0.01 -0.05 -0.04 0.97 1.06 1dmzA12 VAL 598 HG23 0.13 0.02 0.09 -0.04 0.95 1.16 1dmzA12 ASN 599 H 0.09 0.39 0.26 -0.55 8.53 8.73 1dmzA12 ASN 599 HA 0.12 -0.02 0.78 -0.75 4.76 4.89 1dmzA12 ASN 599 HB2 0.11 -0.04 -0.26 -0.04 2.88 2.65 1dmzA12 ASN 599 HB3 0.10 0.11 0.03 -0.04 2.79 2.99 1dmzA12 ASN 599 HD21 0.14 -0.03 0.03 -0.04 7.03 7.13 1dmzA12 ASN 599 HD22 0.27 0.14 0.11 -0.04 7.74 8.22 1dmzA12 PRO 600 HA 0.14 -0.02 0.48 -0.51 4.44 4.53 1dmzA12 PRO 600 HB2 0.25 0.07 -0.23 -0.04 2.28 2.32 1dmzA12 PRO 600 HB3 0.41 -0.04 0.02 -0.04 2.02 2.37 1dmzA12 PRO 600 HG2 -0.21 0.08 -0.10 -0.04 2.03 1.76 1dmzA12 PRO 600 HG3 0.22 0.01 -0.03 -0.04 2.03 2.19 1dmzA12 PRO 600 HD2 -0.08 0.08 0.25 -0.04 3.68 3.88 1dmzA12 PRO 600 HD3 0.11 0.15 0.39 -0.04 3.65 4.26 1dmzA12 PHE 601 H 0.11 0.65 0.20 -0.55 8.34 8.75 1dmzA12 PHE 601 HA -0.20 0.13 0.84 -0.75 4.62 4.63 1dmzA12 PHE 601 HB2 -0.03 0.07 0.10 -0.04 3.15 3.25 1dmzA12 PHE 601 HB3 -0.03 -0.12 0.18 -0.04 3.06 3.05 1dmzA12 PHE 601 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.07 1dmzA12 PHE 601 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 1dmzA12 PHE 601 HZ 0.04 0.03 -0.09 -0.04 7.32 7.27 1dmzA12 PHE 602 H -0.45 0.12 0.21 -0.55 8.34 7.67 1dmzA12 PHE 602 HA 0.21 0.13 0.69 -0.75 4.62 4.89 1dmzA12 PHE 602 HB2 -0.07 -0.28 0.29 -0.04 3.15 3.05 1dmzA12 PHE 602 HB3 0.01 0.11 0.07 -0.04 3.06 3.21 1dmzA12 PHE 602 HD2 0.06 0.01 0.00 -0.04 7.28 7.31 1dmzA12 PHE 602 HE2 -0.04 -0.00 -0.11 -0.04 7.38 7.18 1dmzA12 PHE 602 HZ 0.02 0.16 -0.05 -0.04 7.32 7.41 1dmzA12 ILE 603 H 0.27 0.59 0.46 -0.55 8.25 9.02 1dmzA12 ILE 603 HA 0.05 0.27 0.77 -0.75 4.18 4.51 1dmzA12 ILE 603 HB 0.09 -0.04 -0.19 -0.04 1.89 1.71 1dmzA12 ILE 603 HG12 0.15 0.08 -0.61 -0.04 1.49 1.07 1dmzA12 ILE 603 HG13 0.20 -0.00 -0.38 -0.04 1.21 0.99 1dmzA12 ILE 603 HG23 -0.15 -0.04 -0.23 -0.04 0.93 0.47 1dmzA12 ILE 603 HD13 0.07 -0.05 -0.25 -0.04 0.88 0.61 1dmzA12 GLY 604 H 0.05 0.29 0.10 -0.55 8.43 8.33 1dmzA12 GLY 604 HA2 0.03 -0.14 0.24 -0.51 4.01 3.63 1dmzA12 GLY 604 HA3 0.07 0.43 0.60 -0.51 4.01 4.60 1dmzA12 ARG 605 H 0.06 0.35 -0.10 -0.55 8.46 8.22 1dmzA12 ARG 605 HA 0.05 0.19 0.59 -0.75 4.34 4.42 1dmzA12 ARG 605 HB2 0.07 0.41 0.04 -0.04 1.90 2.39 1dmzA12 ARG 605 HB3 0.05 -0.25 0.03 -0.04 1.80 1.60 1dmzA12 ARG 605 HG2 0.05 0.02 -0.06 -0.04 1.67 1.64 1dmzA12 ARG 605 HG3 0.04 -0.04 -0.31 -0.04 1.67 1.33 1dmzA12 ARG 605 HD2 0.06 -0.13 0.07 -0.04 3.22 3.18 1dmzA12 ARG 605 HD3 0.09 0.26 -0.41 -0.04 3.22 3.12 1dmzA12 SER 606 H 0.03 -0.05 0.03 -0.55 8.46 7.93 1dmzA12 SER 606 HA 0.02 0.06 0.49 -0.75 4.49 4.30 1dmzA12 SER 606 HB2 0.01 -0.07 0.17 -0.04 3.95 4.02 1dmzA12 SER 606 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84 1dmzA12 GLU 607 H 0.02 0.14 0.17 -0.55 8.60 8.39 1dmzA12 GLU 607 HA 0.03 0.13 0.25 -0.75 4.29 3.95 1dmzA12 GLU 607 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1dmzA12 GLU 607 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 1dmzA12 GLU 607 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1dmzA12 GLU 607 HG3 0.01 -0.23 -0.01 -0.04 2.34 2.07 1dmzA12 ASP 608 H 0.01 -0.13 -0.79 -0.55 8.40 6.94 1dmzA12 ASP 608 HA 0.01 0.00 0.20 -0.75 4.63 4.08 1dmzA12 ASP 608 HB2 -0.01 -0.08 0.00 -0.04 2.71 2.58 1dmzA12 ASP 608 HB3 -0.02 0.02 -0.10 -0.04 2.70 2.56 1dmzA12 CYS 609 H 0.02 0.42 -0.66 -0.55 8.50 7.73 1dmzA12 CYS 609 HA 0.15 -0.16 0.36 -0.75 4.58 4.17 1dmzA12 CYS 609 HB2 0.04 0.18 -0.05 -0.04 2.97 3.10 1dmzA12 CYS 609 HB3 0.05 0.17 -0.56 -0.04 2.97 2.59 1dmzA12 ASN 610 H -0.01 -0.08 0.30 -0.55 8.53 8.19 1dmzA12 ASN 610 HA -0.23 0.03 0.35 -0.75 4.76 4.17 1dmzA12 ASN 610 HB2 -0.74 -0.32 0.35 -0.04 2.88 2.13 1dmzA12 ASN 610 HB3 -2.50 -0.03 0.05 -0.04 2.79 0.26 1dmzA12 ASN 610 HD21 0.08 -0.05 0.07 -0.04 7.03 7.10 1dmzA12 ASN 610 HD22 0.06 -0.00 0.06 -0.04 7.74 7.82 1dmzA12 CYS 611 H -0.31 0.72 -0.45 -0.55 8.50 7.91 1dmzA12 CYS 611 HA 0.19 0.04 0.78 -0.75 4.58 4.83 1dmzA12 CYS 611 HB2 0.18 -0.06 -0.16 -0.04 2.97 2.89 1dmzA12 CYS 611 HB3 0.05 -0.09 -0.03 -0.04 2.97 2.87 1dmzA12 LYS 612 H 0.20 0.08 0.10 -0.55 8.42 8.25 1dmzA12 LYS 612 HA 0.08 0.26 0.82 -0.75 4.32 4.73 1dmzA12 LYS 612 HB2 0.09 0.05 0.02 -0.04 1.87 1.98 1dmzA12 LYS 612 HB3 0.10 -0.07 0.02 -0.04 1.79 1.79 1dmzA12 LYS 612 HG2 0.05 -0.06 -0.10 -0.04 1.46 1.31 1dmzA12 LYS 612 HG3 0.05 0.08 -0.02 -0.04 1.46 1.53 1dmzA12 LYS 612 HD2 0.03 -0.08 0.00 -0.04 1.69 1.61 1dmzA12 LYS 612 HD3 0.05 0.08 -0.04 -0.04 1.68 1.73 1dmzA12 LYS 612 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.92 1dmzA12 LYS 612 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1dmzA12 ILE 613 H 0.09 0.55 0.06 -0.55 8.25 8.41 1dmzA12 ILE 613 HA 0.16 0.04 0.62 -0.75 4.18 4.24 1dmzA12 ILE 613 HB 0.07 0.06 -0.04 -0.04 1.89 1.94 1dmzA12 ILE 613 HG12 0.61 0.02 -0.11 -0.04 1.49 1.97 1dmzA12 ILE 613 HG13 0.26 -0.00 -0.76 -0.04 1.21 0.67 1dmzA12 ILE 613 HG23 0.07 -0.04 -0.31 -0.04 0.93 0.61 1dmzA12 ILE 613 HD13 -0.20 -0.03 -0.23 -0.04 0.88 0.38 1dmzA12 GLU 614 H 0.04 0.18 -0.05 -0.55 8.60 8.23 1dmzA12 GLU 614 HA 0.05 0.19 0.83 -0.75 4.29 4.60 1dmzA12 GLU 614 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1dmzA12 GLU 614 HB3 0.03 0.04 0.03 -0.04 1.99 2.04 1dmzA12 GLU 614 HG2 -0.00 0.03 0.07 -0.04 2.34 2.39 1dmzA12 GLU 614 HG3 -0.01 -0.04 0.17 -0.04 2.34 2.41 1dmzA12 ASP 615 H 0.08 0.35 -0.00 -0.55 8.40 8.28 1dmzA12 ASP 615 HA 0.10 0.17 0.77 -0.75 4.63 4.92 1dmzA12 ASP 615 HB2 0.09 0.06 -0.19 -0.04 2.71 2.62 1dmzA12 ASP 615 HB3 0.29 -0.23 0.04 -0.04 2.70 2.75 1dmzA12 ASN 616 H 0.32 0.23 0.05 -0.55 8.53 8.58 1dmzA12 ASN 616 HA 0.12 0.07 0.33 -0.75 4.76 4.52 1dmzA12 ASN 616 HB2 0.32 -0.04 0.14 -0.04 2.88 3.27 1dmzA12 ASN 616 HB3 0.09 0.05 -0.04 -0.04 2.79 2.84 1dmzA12 ASN 616 HD21 0.06 0.02 0.06 -0.04 7.03 7.13 1dmzA12 ASN 616 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 1dmzA12 ARG 617 H 0.17 -0.01 -0.37 -0.55 8.46 7.70 1dmzA12 ARG 617 HA 0.03 0.12 0.52 -0.75 4.34 4.25 1dmzA12 ARG 617 HB2 -0.21 -0.05 0.02 -0.04 1.90 1.61 1dmzA12 ARG 617 HB3 0.00 -0.01 -0.07 -0.04 1.80 1.69 1dmzA12 ARG 617 HG2 -0.14 0.01 -0.02 -0.04 1.67 1.49 1dmzA12 ARG 617 HG3 -0.06 0.05 0.00 -0.04 1.67 1.62 1dmzA12 ARG 617 HD2 -0.18 0.04 -0.06 -0.04 3.22 2.97 1dmzA12 ARG 617 HD3 -0.20 -0.09 -0.12 -0.04 3.22 2.77 1dmzA12 LEU 618 H 0.20 0.14 -0.26 -0.55 8.37 7.91 1dmzA12 LEU 618 HA 0.36 -0.08 0.49 -0.75 4.35 4.37 1dmzA12 LEU 618 HB2 0.06 -0.06 0.00 -0.04 1.64 1.60 1dmzA12 LEU 618 HB3 0.08 0.09 0.13 -0.04 1.64 1.90 1dmzA12 LEU 618 HG -0.38 -0.06 -0.01 -0.04 1.64 1.15 1dmzA12 LEU 618 HD13 -0.64 0.00 -0.17 -0.04 0.93 0.08 1dmzA12 LEU 618 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.63 1dmzA12 SER 619 H 0.62 -0.02 0.27 -0.55 8.46 8.78 1dmzA12 SER 619 HA 0.10 0.18 0.48 -0.75 4.49 4.49 1dmzA12 SER 619 HB2 0.09 -0.10 0.30 -0.04 3.95 4.20 1dmzA12 SER 619 HB3 0.06 -0.10 0.04 -0.04 3.93 3.89 1dmzA12 ARG 620 H 0.04 0.24 0.23 -0.55 8.46 8.42 1dmzA12 ARG 620 HA 0.05 -0.18 0.54 -0.75 4.34 3.99 1dmzA12 ARG 620 HB2 0.02 0.02 0.19 -0.04 1.90 2.08 1dmzA12 ARG 620 HB3 0.00 0.02 0.21 -0.04 1.80 1.99 1dmzA12 ARG 620 HG2 -0.03 0.10 -0.30 -0.04 1.67 1.40 1dmzA12 ARG 620 HG3 0.00 0.03 -0.03 -0.04 1.67 1.64 1dmzA12 ARG 620 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 1dmzA12 ARG 620 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 1dmzA12 VAL 621 H 0.02 0.05 -0.09 -0.55 8.24 7.67 1dmzA12 VAL 621 HA 0.04 0.24 0.60 -0.75 4.13 4.26 1dmzA12 VAL 621 HB -0.05 -0.02 -0.10 -0.04 2.12 1.91 1dmzA12 VAL 621 HG13 -0.11 0.04 -0.04 -0.04 0.97 0.81 1dmzA12 VAL 621 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.75 1dmzA12 HIS 622 H 0.13 -0.06 -0.80 -0.55 8.41 7.14 1dmzA12 HIS 622 HA -0.07 -0.02 0.26 -0.75 4.63 4.04 1dmzA12 HIS 622 HB2 0.01 -0.11 0.25 -0.04 3.26 3.36 1dmzA12 HIS 622 HB3 0.01 0.18 0.04 -0.04 3.20 3.38 1dmzA12 HIS 622 HD2 -0.35 0.01 -0.38 -0.04 6.97 6.20 1dmzA12 HIS 622 HE1 0.18 0.06 -0.01 -0.04 7.75 7.93 1dmzA12 CYS 623 H 0.16 0.63 -0.39 -0.55 8.50 8.34 1dmzA12 CYS 623 HA 0.09 0.12 0.96 -0.75 4.58 5.00 1dmzA12 CYS 623 HB2 0.30 -0.01 -0.22 -0.04 2.97 3.00 1dmzA12 CYS 623 HB3 0.25 -0.06 -0.15 -0.04 2.97 2.97 1dmzA12 PHE 624 H 0.23 0.54 0.11 -0.55 8.34 8.67 1dmzA12 PHE 624 HA 0.18 0.11 0.86 -0.75 4.62 5.02 1dmzA12 PHE 624 HB2 0.39 -0.04 0.03 -0.04 3.15 3.48 1dmzA12 PHE 624 HB3 0.17 0.07 -0.26 -0.04 3.06 3.00 1dmzA12 PHE 624 HD2 0.08 0.13 -0.13 -0.04 7.28 7.32 1dmzA12 PHE 624 HE2 -0.09 -0.04 -0.10 -0.04 7.38 7.12 1dmzA12 PHE 624 HZ -1.36 -0.07 -0.05 -0.04 7.32 5.81 1dmzA12 ILE 625 H 0.13 0.53 0.20 -0.55 8.25 8.56 1dmzA12 ILE 625 HA -0.11 0.16 1.07 -0.75 4.18 4.55 1dmzA12 ILE 625 HB 0.17 -0.06 -0.07 -0.04 1.89 1.89 1dmzA12 ILE 625 HG12 -0.01 0.01 -0.42 -0.04 1.49 1.03 1dmzA12 ILE 625 HG13 0.05 -0.03 -0.46 -0.04 1.21 0.73 1dmzA12 ILE 625 HG23 0.15 0.02 0.06 -0.04 0.93 1.12 1dmzA12 ILE 625 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 1dmzA12 PHE 626 H -0.17 0.58 0.35 -0.55 8.34 8.55 1dmzA12 PHE 626 HA -0.03 0.08 1.06 -0.75 4.62 4.97 1dmzA12 PHE 626 HB2 0.12 0.04 0.07 -0.04 3.15 3.34 1dmzA12 PHE 626 HB3 -0.18 0.01 -0.14 -0.04 3.06 2.72 1dmzA12 PHE 626 HD2 -0.51 0.11 -0.06 -0.04 7.28 6.78 1dmzA12 PHE 626 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.19 1dmzA12 PHE 626 HZ -0.14 -0.05 -0.10 -0.04 7.32 7.00 1dmzA12 LYS 627 H 0.17 0.15 0.17 -0.55 8.42 8.36 1dmzA12 LYS 627 HA 0.01 0.11 0.83 -0.75 4.32 4.52 1dmzA12 LYS 627 HB2 0.05 -0.02 -0.13 -0.04 1.87 1.73 1dmzA12 LYS 627 HB3 0.09 0.01 0.03 -0.04 1.79 1.88 1dmzA12 LYS 627 HG2 0.08 -0.02 -0.36 -0.04 1.46 1.13 1dmzA12 LYS 627 HG3 0.05 0.01 -0.37 -0.04 1.46 1.10 1dmzA12 LYS 627 HD2 0.01 -0.02 -0.16 -0.04 1.69 1.47 1dmzA12 LYS 627 HD3 -0.03 0.03 -0.14 -0.04 1.68 1.50 1dmzA12 LYS 627 HE2 -0.13 0.08 -0.20 -0.04 2.99 2.70 1dmzA12 LYS 627 HE3 -0.06 -0.07 -0.13 -0.04 2.99 2.69 1dmzA12 LYS 628 H 0.25 0.76 0.28 -0.55 8.42 9.15 1dmzA12 LYS 628 HA 0.16 0.19 0.82 -0.75 4.32 4.74 1dmzA12 LYS 628 HB2 -0.03 0.01 -0.10 -0.04 1.87 1.71 1dmzA12 LYS 628 HB3 0.07 0.01 -0.13 -0.04 1.79 1.70 1dmzA12 LYS 628 HG2 0.12 -0.02 0.09 -0.04 1.46 1.60 1dmzA12 LYS 628 HG3 0.38 0.03 -0.13 -0.04 1.46 1.70 1dmzA12 LYS 628 HD2 -0.32 -0.02 -0.09 -0.04 1.69 1.22 1dmzA12 LYS 628 HD3 -0.09 0.03 -0.03 -0.04 1.68 1.54 1dmzA12 LYS 628 HE2 0.16 0.03 -0.05 -0.04 2.99 3.09 1dmzA12 LYS 628 HE3 0.22 -0.03 -0.06 -0.04 2.99 3.07 1dmzA12 ARG 629 H 0.10 0.15 0.11 -0.55 8.46 8.27 1dmzA12 ARG 629 HA 0.13 0.32 0.82 -0.75 4.34 4.86 1dmzA12 ARG 629 HB2 0.08 0.05 0.05 -0.04 1.90 2.03 1dmzA12 ARG 629 HB3 0.07 -0.08 0.18 -0.04 1.80 1.93 1dmzA12 ARG 629 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.61 1dmzA12 ARG 629 HG3 0.08 -0.09 -0.29 -0.04 1.67 1.33 1dmzA12 ARG 629 HD2 0.14 0.04 -0.10 -0.04 3.22 3.26 1dmzA12 ARG 629 HD3 0.08 0.05 -0.12 -0.04 3.22 3.20 1dmzA12 HIS 630 H 0.25 0.22 0.18 -0.55 8.41 8.51 1dmzA12 HIS 630 HA 0.20 -0.00 0.32 -0.75 4.63 4.39 1dmzA12 HIS 630 HB2 0.08 -0.07 0.03 -0.04 3.26 3.27 1dmzA12 HIS 630 HB3 0.16 -0.08 0.07 -0.04 3.20 3.31 1dmzA12 HIS 630 HD2 0.09 0.00 -0.63 -0.04 6.97 6.38 1dmzA12 HIS 630 HE1 -0.60 -0.02 -0.09 -0.04 7.75 6.99 1dmzA12 ALA 631 H -0.09 0.09 0.13 -0.55 8.40 7.98 1dmzA12 ALA 631 HA 0.09 0.12 0.57 -0.75 4.34 4.37 1dmzA12 ALA 631 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.51 1dmzA12 VAL 632 H 0.18 0.26 0.06 -0.55 8.24 8.19 1dmzA12 VAL 632 HA 0.21 0.04 0.41 -0.75 4.13 4.05 1dmzA12 VAL 632 HB 0.17 -0.03 0.06 -0.04 2.12 2.27 1dmzA12 VAL 632 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.92 1dmzA12 VAL 632 HG23 0.08 0.01 0.06 -0.04 0.95 1.06 1dmzA12 GLY 633 H 0.08 0.03 0.09 -0.55 8.43 8.09 1dmzA12 GLY 633 HA2 0.05 0.09 0.44 -0.51 4.01 4.08 1dmzA12 GLY 633 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 1dmzA12 LYS 634 H 0.05 0.05 0.12 -0.55 8.42 8.08 1dmzA12 LYS 634 HA 0.04 0.09 0.35 -0.75 4.32 4.05 1dmzA12 LYS 634 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1dmzA12 LYS 634 HB3 0.04 0.05 0.12 -0.04 1.79 1.96 1dmzA12 LYS 634 HG2 0.05 0.02 0.08 -0.04 1.46 1.57 1dmzA12 LYS 634 HG3 0.06 -0.03 -0.04 -0.04 1.46 1.41 1dmzA12 LYS 634 HD2 0.09 -0.01 -0.10 -0.04 1.69 1.63 1dmzA12 LYS 634 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 1dmzA12 LYS 634 HE2 0.05 0.04 -0.01 -0.04 2.99 3.04 1dmzA12 LYS 634 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1dmzA12 SER 635 H 0.04 0.15 0.07 -0.55 8.46 8.17 1dmzA12 SER 635 HA 0.06 0.20 0.72 -0.75 4.49 4.71 1dmzA12 SER 635 HB2 0.04 0.05 0.19 -0.04 3.95 4.18 1dmzA12 SER 635 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 1dmzA12 MET 636 H 0.07 0.15 -0.52 -0.55 8.47 7.62 1dmzA12 MET 636 HA -0.00 0.18 0.63 -0.75 4.52 4.57 1dmzA12 MET 636 HB2 0.04 -0.09 0.03 -0.04 2.15 2.09 1dmzA12 MET 636 HB3 0.01 0.02 0.17 -0.04 2.03 2.19 1dmzA12 MET 636 HG2 -0.00 0.02 -0.02 -0.04 2.63 2.58 1dmzA12 MET 636 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.52 1dmzA12 MET 636 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 1dmzA12 TYR 637 H 0.10 0.28 -0.71 -0.55 8.29 7.41 1dmzA12 TYR 637 HA 0.01 0.11 0.39 -0.75 4.56 4.31 1dmzA12 TYR 637 HB2 0.01 -0.07 -0.62 -0.04 3.06 2.33 1dmzA12 TYR 637 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.87 1dmzA12 TYR 637 HD2 0.01 -0.05 0.02 -0.04 7.15 7.09 1dmzA12 TYR 637 HE2 0.00 -0.02 0.02 -0.04 6.85 6.82 1dmzA12 GLU 638 H 0.35 0.17 0.05 -0.55 8.60 8.62 1dmzA12 GLU 638 HA 0.08 0.21 0.94 -0.75 4.29 4.78 1dmzA12 GLU 638 HB2 0.14 -0.01 -0.01 -0.04 2.09 2.17 1dmzA12 GLU 638 HB3 0.08 -0.01 0.21 -0.04 1.99 2.22 1dmzA12 GLU 638 HG2 0.04 0.06 0.02 -0.04 2.34 2.42 1dmzA12 GLU 638 HG3 0.05 -0.01 -0.01 -0.04 2.34 2.32 1dmzA12 SER 639 H 0.05 0.30 0.10 -0.55 8.46 8.36 1dmzA12 SER 639 HA 0.00 0.16 0.83 -0.75 4.49 4.74 1dmzA12 SER 639 HB2 0.05 -0.08 -0.17 -0.04 3.95 3.71 1dmzA12 SER 639 HB3 0.02 0.08 -0.05 -0.04 3.93 3.94 1dmzA12 PRO 640 HA -0.01 0.15 0.37 -0.51 4.44 4.44 1dmzA12 PRO 640 HB2 -0.04 -0.10 0.18 -0.04 2.28 2.29 1dmzA12 PRO 640 HB3 -0.02 0.07 0.11 -0.04 2.02 2.13 1dmzA12 PRO 640 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 1dmzA12 PRO 640 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 1dmzA12 PRO 640 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1dmzA12 PRO 640 HD3 -0.01 0.17 0.16 -0.04 3.65 3.93 1dmzA12 ALA 641 H -0.04 0.13 0.06 -0.55 8.40 8.02 1dmzA12 ALA 641 HA -0.04 0.10 0.34 -0.75 4.34 3.99 1dmzA12 ALA 641 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 1dmzA12 GLN 642 H 0.02 0.90 0.23 -0.55 8.47 9.08 1dmzA12 GLN 642 HA 0.03 0.01 0.31 -0.75 4.36 3.95 1dmzA12 GLN 642 HB2 0.01 0.21 -0.16 -0.04 2.15 2.17 1dmzA12 GLN 642 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 1dmzA12 GLN 642 HG2 0.01 0.12 -0.01 -0.04 2.40 2.48 1dmzA12 GLN 642 HG3 0.00 -0.21 -0.61 -0.04 2.39 1.53 1dmzA12 GLN 642 HE21 -0.01 0.03 -0.16 -0.04 6.97 6.79 1dmzA12 GLN 642 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 1dmzA12 GLY 643 H 0.05 -0.08 -0.47 -0.55 8.43 7.38 1dmzA12 GLY 643 HA2 0.11 -0.10 0.35 -0.51 4.01 3.86 1dmzA12 GLY 643 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 1dmzA12 LEU 644 H 0.14 -0.00 0.02 -0.55 8.37 7.98 1dmzA12 LEU 644 HA 0.04 0.27 0.64 -0.75 4.35 4.54 1dmzA12 LEU 644 HB2 0.09 -0.16 -0.59 -0.04 1.64 0.95 1dmzA12 LEU 644 HB3 0.01 -0.18 -0.74 -0.04 1.64 0.69 1dmzA12 LEU 644 HG 0.01 0.37 -0.81 -0.04 1.64 1.18 1dmzA12 LEU 644 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1dmzA12 LEU 644 HD23 -0.04 -0.03 -0.12 -0.04 0.89 0.66 1dmzA12 ASP 645 H 0.03 0.54 -0.13 -0.55 8.40 8.29 1dmzA12 ASP 645 HA 0.12 0.18 1.04 -0.75 4.63 5.22 1dmzA12 ASP 645 HB2 -0.03 0.11 0.16 -0.04 2.71 2.91 1dmzA12 ASP 645 HB3 -0.02 -0.08 -0.06 -0.04 2.70 2.50 1dmzA12 ASP 646 H 0.19 0.79 0.41 -0.55 8.40 9.24 1dmzA12 ASP 646 HA 0.04 0.06 0.87 -0.75 4.63 4.84 1dmzA12 ASP 646 HB2 0.06 -0.11 0.05 -0.04 2.71 2.66 1dmzA12 ASP 646 HB3 -0.13 0.04 0.03 -0.04 2.70 2.60 1dmzA12 ILE 647 H -0.12 0.15 0.18 -0.55 8.25 7.91 1dmzA12 ILE 647 HA -0.10 0.08 0.61 -0.75 4.18 4.01 1dmzA12 ILE 647 HB -0.03 0.02 -0.12 -0.04 1.89 1.72 1dmzA12 ILE 647 HG12 0.15 -0.03 0.15 -0.04 1.49 1.73 1dmzA12 ILE 647 HG13 -0.11 -0.03 0.25 -0.04 1.21 1.27 1dmzA12 ILE 647 HG23 0.23 0.01 -0.11 -0.04 0.93 1.02 1dmzA12 ILE 647 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 1dmzA12 TRP 648 H -0.21 0.98 0.41 -0.55 7.97 8.61 1dmzA12 TRP 648 HA -0.12 0.28 0.94 -0.75 4.62 4.97 1dmzA12 TRP 648 HB2 -1.31 0.05 0.17 -0.04 3.23 2.10 1dmzA12 TRP 648 HB3 -0.29 -0.08 -0.09 -0.04 3.23 2.73 1dmzA12 TRP 648 HD1 -0.53 0.04 0.12 -0.04 7.22 6.80 1dmzA12 TRP 648 HE1 -0.19 -0.05 -0.10 -0.04 10.20 9.82 1dmzA12 TRP 648 HE3 -0.08 -0.01 -0.44 -0.04 7.59 7.01 1dmzA12 TRP 648 HZ2 -0.43 -0.06 -0.11 -0.04 7.44 6.80 1dmzA12 TRP 648 HZ3 -0.16 -0.00 -0.21 -0.04 7.13 6.72 1dmzA12 TRP 648 HH2 -0.28 0.00 -0.11 -0.04 7.19 6.76 1dmzA12 TYR 649 H 0.24 0.44 0.15 -0.55 8.29 8.57 1dmzA12 TYR 649 HA -0.01 0.03 0.58 -0.75 4.56 4.41 1dmzA12 TYR 649 HB2 -0.01 0.00 -0.04 -0.04 3.06 2.98 1dmzA12 TYR 649 HB3 0.07 0.04 0.10 -0.04 2.98 3.15 1dmzA12 TYR 649 HD2 0.05 -0.00 -0.19 -0.04 7.15 6.97 1dmzA12 TYR 649 HE2 0.09 -0.02 -0.24 -0.04 6.85 6.64 1dmzA12 CYS 650 H -0.18 0.62 0.35 -0.55 8.50 8.73 1dmzA12 CYS 650 HA -0.01 0.39 1.09 -0.75 4.58 5.30 1dmzA12 CYS 650 HB2 0.19 -0.00 0.15 -0.04 2.97 3.26 1dmzA12 CYS 650 HB3 0.54 0.00 0.16 -0.04 2.97 3.63 1dmzA12 HIS 651 H -0.22 0.37 0.23 -0.55 8.41 8.25 1dmzA12 HIS 651 HA -0.06 -0.03 0.50 -0.75 4.63 4.28 1dmzA12 HIS 651 HB2 -0.01 -0.02 0.07 -0.04 3.26 3.25 1dmzA12 HIS 651 HB3 -0.01 -0.09 0.24 -0.04 3.20 3.29 1dmzA12 HIS 651 HD2 0.37 -0.02 -0.20 -0.04 6.97 7.07 1dmzA12 HIS 651 HE1 -0.20 0.42 -0.42 -0.04 7.75 7.51 1dmzA12 THR 652 H -0.60 0.46 0.61 -0.55 8.28 8.19 1dmzA12 THR 652 HA 0.05 0.03 0.71 -0.75 4.39 4.42 1dmzA12 THR 652 HB -0.04 -0.14 -0.26 -0.04 4.32 3.84 1dmzA12 THR 652 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 1dmzA12 GLY 653 H -0.88 0.31 0.43 -0.55 8.43 7.75 1dmzA12 GLY 653 HA2 -0.21 0.15 0.58 -0.51 4.01 4.03 1dmzA12 GLY 653 HA3 -0.97 -0.16 0.52 -0.51 4.01 2.90 1dmzA12 THR 654 H -0.09 0.12 0.23 -0.55 8.28 7.98 1dmzA12 THR 654 HA 0.03 0.18 0.67 -0.75 4.39 4.53 1dmzA12 THR 654 HB 0.03 0.02 0.09 -0.04 4.32 4.41 1dmzA12 THR 654 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1dmzA12 ASN 655 H 0.10 -0.02 -0.01 -0.55 8.53 8.06 1dmzA12 ASN 655 HA 0.15 0.05 0.37 -0.75 4.76 4.57 1dmzA12 ASN 655 HB2 0.40 -0.11 0.07 -0.04 2.88 3.20 1dmzA12 ASN 655 HB3 0.54 0.28 0.02 -0.04 2.79 3.59 1dmzA12 ASN 655 HD21 0.12 -0.01 -0.07 -0.04 7.03 7.03 1dmzA12 ASN 655 HD22 0.07 -0.02 -0.06 -0.04 7.74 7.69 1dmzA12 VAL 656 H 0.19 -0.12 -1.14 -0.55 8.24 6.62 1dmzA12 VAL 656 HA -0.34 -0.06 0.03 -0.75 4.13 3.00 1dmzA12 VAL 656 HB 0.09 0.00 -0.56 -0.04 2.12 1.61 1dmzA12 VAL 656 HG13 0.26 -0.00 -0.13 -0.04 0.97 1.06 1dmzA12 VAL 656 HG23 -0.09 -0.05 0.07 -0.04 0.95 0.84 1dmzA12 SER 657 H -0.28 0.12 -0.07 -0.55 8.46 7.68 1dmzA12 SER 657 HA 0.40 0.29 0.91 -0.75 4.49 5.33 1dmzA12 SER 657 HB2 0.29 0.01 -0.14 -0.04 3.95 4.08 1dmzA12 SER 657 HB3 0.69 -0.01 -0.04 -0.04 3.93 4.52 1dmzA12 TYR 658 H 0.29 0.54 0.17 -0.55 8.29 8.74 1dmzA12 TYR 658 HA 0.08 0.27 0.90 -0.75 4.56 5.05 1dmzA12 TYR 658 HB2 0.11 0.12 -0.01 -0.04 3.06 3.24 1dmzA12 TYR 658 HB3 0.01 -0.05 -0.10 -0.04 2.98 2.80 1dmzA12 TYR 658 HD2 0.14 0.01 -0.35 -0.04 7.15 6.91 1dmzA12 TYR 658 HE2 0.18 0.01 -0.12 -0.04 6.85 6.88 1dmzA12 LEU 659 H -0.02 0.64 0.13 -0.55 8.37 8.57 1dmzA12 LEU 659 HA -0.14 0.12 0.95 -0.75 4.35 4.53 1dmzA12 LEU 659 HB2 -0.42 -0.01 -0.20 -0.04 1.64 0.97 1dmzA12 LEU 659 HB3 -0.82 0.02 0.10 -0.04 1.64 0.90 1dmzA12 LEU 659 HG -0.44 -0.02 -0.23 -0.04 1.64 0.91 1dmzA12 LEU 659 HD13 -0.24 0.00 -0.13 -0.04 0.93 0.52 1dmzA12 LEU 659 HD23 -1.04 -0.00 -0.10 -0.04 0.89 -0.29 1dmzA12 ASN 660 H -0.08 0.30 0.10 -0.55 8.53 8.30 1dmzA12 ASN 660 HA -0.05 0.06 0.41 -0.75 4.76 4.42 1dmzA12 ASN 660 HB2 -0.06 -0.00 -0.06 -0.04 2.88 2.71 1dmzA12 ASN 660 HB3 -0.04 0.08 0.02 -0.04 2.79 2.80 1dmzA12 ASN 660 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 1dmzA12 ASN 660 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1dmzA12 ASN 661 H 0.02 0.31 0.51 -0.55 8.53 8.82 1dmzA12 ASN 661 HA 0.08 0.14 0.68 -0.75 4.76 4.91 1dmzA12 ASN 661 HB2 0.06 -0.02 0.15 -0.04 2.88 3.04 1dmzA12 ASN 661 HB3 0.03 0.02 -0.17 -0.04 2.79 2.63 1dmzA12 ASN 661 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.01 1dmzA12 ASN 661 HD22 0.06 0.02 -0.03 -0.04 7.74 7.75 1dmzA12 ASN 662 H 0.06 0.57 0.25 -0.55 8.53 8.86 1dmzA12 ASN 662 HA 0.13 0.15 0.92 -0.75 4.76 5.21 1dmzA12 ASN 662 HB2 0.22 -0.06 0.16 -0.04 2.88 3.16 1dmzA12 ASN 662 HB3 0.44 0.01 -0.00 -0.04 2.79 3.19 1dmzA12 ASN 662 HD21 0.15 -0.11 0.13 -0.04 7.03 7.16 1dmzA12 ASN 662 HD22 0.15 0.07 0.12 -0.04 7.74 8.05 1dmzA12 ARG 663 H 0.04 0.15 0.19 -0.55 8.46 8.29 1dmzA12 ARG 663 HA -0.66 0.17 0.78 -0.75 4.34 3.87 1dmzA12 ARG 663 HB2 -0.04 -0.01 0.06 -0.04 1.90 1.87 1dmzA12 ARG 663 HB3 -0.05 -0.04 0.15 -0.04 1.80 1.82 1dmzA12 ARG 663 HG2 -0.57 0.05 0.15 -0.04 1.67 1.26 1dmzA12 ARG 663 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1dmzA12 ARG 663 HD2 -0.07 -0.09 -0.24 -0.04 3.22 2.79 1dmzA12 ARG 663 HD3 -0.10 0.23 -0.01 -0.04 3.22 3.30 1dmzA12 MET 664 H -0.35 0.56 0.31 -0.55 8.47 8.45 1dmzA12 MET 664 HA -0.01 0.19 0.83 -0.75 4.52 4.77 1dmzA12 MET 664 HB2 -0.04 0.04 0.03 -0.04 2.15 2.14 1dmzA12 MET 664 HB3 -0.03 -0.09 0.15 -0.04 2.03 2.01 1dmzA12 MET 664 HG2 0.24 -0.02 -0.13 -0.04 2.63 2.67 1dmzA12 MET 664 HG3 0.21 0.09 -0.56 -0.04 2.56 2.26 1dmzA12 MET 664 HE3 0.36 -0.01 -0.22 -0.04 2.10 2.19 1dmzA12 ILE 665 H -0.09 0.13 0.08 -0.55 8.25 7.83 1dmzA12 ILE 665 HA -0.14 0.21 0.74 -0.75 4.18 4.23 1dmzA12 ILE 665 HB -0.04 -0.06 0.09 -0.04 1.89 1.84 1dmzA12 ILE 665 HG12 -0.02 0.00 -0.18 -0.04 1.49 1.25 1dmzA12 ILE 665 HG13 -0.02 -0.06 -0.46 -0.04 1.21 0.62 1dmzA12 ILE 665 HG23 -0.04 0.02 -0.30 -0.04 0.93 0.57 1dmzA12 ILE 665 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.68 1dmzA12 GLN 666 H -0.03 0.15 0.05 -0.55 8.47 8.10 1dmzA12 GLN 666 HA 0.24 0.20 0.39 -0.75 4.36 4.43 1dmzA12 GLN 666 HB2 0.03 -0.05 0.14 -0.04 2.15 2.23 1dmzA12 GLN 666 HB3 0.01 -0.06 0.22 -0.04 2.02 2.15 1dmzA12 GLN 666 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.30 1dmzA12 GLN 666 HG3 0.02 0.32 -0.22 -0.04 2.39 2.47 1dmzA12 GLN 666 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 1dmzA12 GLN 666 HE22 -0.00 -0.00 0.05 -0.04 7.69 7.69 1dmzA12 GLY 667 H 0.27 0.19 -0.05 -0.55 8.43 8.30 1dmzA12 GLY 667 HA2 0.09 0.27 0.39 -0.51 4.01 4.25 1dmzA12 GLY 667 HA3 0.04 0.12 0.93 -0.51 4.01 4.59 1dmzA12 THR 668 H 0.12 0.17 0.19 -0.55 8.28 8.22 1dmzA12 THR 668 HA 0.05 0.25 1.06 -0.75 4.39 4.99 1dmzA12 THR 668 HB 0.10 0.07 -0.01 -0.04 4.32 4.44 1dmzA12 THR 668 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1dmzA12 LYS 669 H 0.06 1.14 0.33 -0.55 8.42 9.40 1dmzA12 LYS 669 HA 0.19 0.25 0.80 -0.75 4.32 4.80 1dmzA12 LYS 669 HB2 0.15 0.00 -0.24 -0.04 1.87 1.74 1dmzA12 LYS 669 HB3 0.01 -0.08 -0.16 -0.04 1.79 1.52 1dmzA12 LYS 669 HG2 -0.02 -0.06 -0.28 -0.04 1.46 1.06 1dmzA12 LYS 669 HG3 0.39 -0.03 -0.13 -0.04 1.46 1.64 1dmzA12 LYS 669 HD2 -0.04 0.04 -0.13 -0.04 1.69 1.52 1dmzA12 LYS 669 HD3 0.09 -0.02 -0.17 -0.04 1.68 1.55 1dmzA12 LYS 669 HE2 -2.08 -0.03 -0.17 -0.04 2.99 0.67 1dmzA12 LYS 669 HE3 -2.30 0.02 -0.13 -0.04 2.99 0.53 1dmzA12 PHE 670 H 0.42 0.28 0.10 -0.55 8.34 8.58 1dmzA12 PHE 670 HA 0.24 0.22 0.86 -0.75 4.62 5.18 1dmzA12 PHE 670 HB2 0.22 0.00 -0.36 -0.04 3.15 2.97 1dmzA12 PHE 670 HB3 0.27 -0.04 -0.07 -0.04 3.06 3.18 1dmzA12 PHE 670 HD2 0.09 0.06 -0.13 -0.04 7.28 7.26 1dmzA12 PHE 670 HE2 0.04 -0.07 -0.13 -0.04 7.38 7.18 1dmzA12 PHE 670 HZ 0.05 0.26 -0.24 -0.04 7.32 7.35 1dmzA12 LEU 671 H 0.16 0.20 0.13 -0.55 8.37 8.31 1dmzA12 LEU 671 HA -0.78 0.07 0.43 -0.75 4.35 3.31 1dmzA12 LEU 671 HB2 -0.06 -0.01 0.14 -0.04 1.64 1.67 1dmzA12 LEU 671 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.56 1dmzA12 LEU 671 HG -0.23 -0.03 -0.10 -0.04 1.64 1.24 1dmzA12 LEU 671 HD13 -0.90 0.01 -0.07 -0.04 0.93 -0.07 1dmzA12 LEU 671 HD23 -0.47 -0.00 -0.08 -0.04 0.89 0.30 1dmzA12 LEU 672 H -0.37 0.33 0.22 -0.55 8.37 8.00 1dmzA12 LEU 672 HA -0.03 0.15 0.89 -0.75 4.35 4.60 1dmzA12 LEU 672 HB2 -0.13 0.20 0.16 -0.04 1.64 1.83 1dmzA12 LEU 672 HB3 -0.07 0.01 0.00 -0.04 1.64 1.55 1dmzA12 LEU 672 HG 0.07 -0.14 -0.10 -0.04 1.64 1.44 1dmzA12 LEU 672 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1dmzA12 LEU 672 HD23 -0.03 0.06 -0.17 -0.04 0.89 0.71 1dmzA12 GLN 673 H -0.02 0.17 -0.03 -0.55 8.47 8.05 1dmzA12 GLN 673 HA 0.05 -0.03 0.48 -0.75 4.36 4.11 1dmzA12 GLN 673 HB2 0.01 0.13 -0.13 -0.04 2.15 2.12 1dmzA12 GLN 673 HB3 0.03 -0.05 -0.19 -0.04 2.02 1.78 1dmzA12 GLN 673 HG2 0.03 0.03 -0.18 -0.04 2.40 2.24 1dmzA12 GLN 673 HG3 0.05 0.11 -0.15 -0.04 2.39 2.36 1dmzA12 GLN 673 HE21 -0.04 0.05 -0.26 -0.04 6.97 6.68 1dmzA12 GLN 673 HE22 -0.03 -0.03 -0.19 -0.04 7.69 7.40 1dmzA12 ASP 674 H -0.00 0.75 0.32 -0.55 8.40 8.92 1dmzA12 ASP 674 HA -0.05 -0.03 0.51 -0.75 4.63 4.30 1dmzA12 ASP 674 HB2 -0.04 -0.11 0.16 -0.04 2.71 2.67 1dmzA12 ASP 674 HB3 -0.03 0.01 0.24 -0.04 2.70 2.88 1dmzA12 GLY 675 H -0.06 0.70 0.44 -0.55 8.43 8.97 1dmzA12 GLY 675 HA2 -0.05 -0.01 0.37 -0.51 4.01 3.80 1dmzA12 GLY 675 HA3 -0.04 0.05 0.52 -0.51 4.01 4.03 1dmzA12 ASP 676 H -0.06 0.18 0.09 -0.55 8.40 8.07 1dmzA12 ASP 676 HA -0.06 0.18 0.83 -0.75 4.63 4.83 1dmzA12 ASP 676 HB2 -0.07 0.05 0.14 -0.04 2.71 2.79 1dmzA12 ASP 676 HB3 -0.09 -0.04 0.01 -0.04 2.70 2.53 1dmzA12 GLU 677 H -0.07 0.24 0.05 -0.55 8.60 8.27 1dmzA12 GLU 677 HA -0.04 0.83 0.97 -0.75 4.29 5.30 1dmzA12 GLU 677 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 1dmzA12 GLU 677 HB3 -0.06 -0.01 0.09 -0.04 1.99 1.97 1dmzA12 GLU 677 HG2 -0.04 0.09 -0.65 -0.04 2.34 1.70 1dmzA12 GLU 677 HG3 -0.06 -0.01 -0.17 -0.04 2.34 2.06 1dmzA12 ILE 678 H -0.07 0.28 0.29 -0.55 8.25 8.20 1dmzA12 ILE 678 HA -0.13 0.15 0.93 -0.75 4.18 4.38 1dmzA12 ILE 678 HB -0.43 -0.09 0.01 -0.04 1.89 1.34 1dmzA12 ILE 678 HG12 -0.37 0.01 -0.14 -0.04 1.49 0.94 1dmzA12 ILE 678 HG13 -0.21 -0.07 -0.48 -0.04 1.21 0.41 1dmzA12 ILE 678 HG23 -0.48 0.01 -0.22 -0.04 0.93 0.20 1dmzA12 ILE 678 HD13 -0.30 -0.00 -0.02 -0.04 0.88 0.51 1dmzA12 LYS 679 H 0.02 0.75 0.31 -0.55 8.42 8.94 1dmzA12 LYS 679 HA 0.08 0.17 0.56 -0.75 4.32 4.37 1dmzA12 LYS 679 HB2 0.11 -0.02 0.14 -0.04 1.87 2.05 1dmzA12 LYS 679 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.79 1dmzA12 LYS 679 HG2 -0.10 0.08 0.01 -0.04 1.46 1.41 1dmzA12 LYS 679 HG3 -0.03 -0.11 -0.24 -0.04 1.46 1.03 1dmzA12 LYS 679 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.52 1dmzA12 LYS 679 HD3 -0.12 -0.02 -0.07 -0.04 1.68 1.42 1dmzA12 LYS 679 HE2 -0.32 -0.00 -0.05 -0.04 2.99 2.58 1dmzA12 LYS 679 HE3 -0.16 0.01 -0.06 -0.04 2.99 2.73 1dmzA12 ILE 680 H 0.16 0.09 0.01 -0.55 8.25 7.96 1dmzA12 ILE 680 HA 0.41 0.08 0.58 -0.75 4.18 4.49 1dmzA12 ILE 680 HB 0.10 -0.05 -0.02 -0.04 1.89 1.88 1dmzA12 ILE 680 HG12 0.28 0.01 -0.20 -0.04 1.49 1.53 1dmzA12 ILE 680 HG13 0.07 0.02 -0.21 -0.04 1.21 1.05 1dmzA12 ILE 680 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1dmzA12 ILE 680 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.60 1dmzA12 ILE 681 H 0.22 -0.02 -0.01 -0.55 8.25 7.89 1dmzA12 ILE 681 HA 0.34 0.28 0.72 -0.75 4.18 4.77 1dmzA12 ILE 681 HB 0.23 -0.10 -0.05 -0.04 1.89 1.93 1dmzA12 ILE 681 HG12 0.34 0.37 -0.19 -0.04 1.49 1.97 1dmzA12 ILE 681 HG13 0.01 -0.13 -0.48 -0.04 1.21 0.56 1dmzA12 ILE 681 HG23 0.39 0.06 -0.16 -0.04 0.93 1.17 1dmzA12 ILE 681 HD13 0.21 -0.05 -0.14 -0.04 0.88 0.86 1dmzA12 TRP 682 H 0.34 0.25 0.02 -0.55 7.97 8.04 1dmzA12 TRP 682 HA 0.08 0.26 0.85 -0.75 4.62 5.06 1dmzA12 TRP 682 HB2 -0.03 -0.00 -0.18 -0.04 3.23 2.97 1dmzA12 TRP 682 HB3 -0.03 0.01 0.05 -0.04 3.23 3.21 1dmzA12 TRP 682 HD1 0.02 0.19 -0.12 -0.04 7.22 7.27 1dmzA12 TRP 682 HE1 -0.02 -0.01 -0.14 -0.04 10.20 9.99 1dmzA12 TRP 682 HE3 -0.52 0.02 -0.07 -0.04 7.59 6.98 1dmzA12 TRP 682 HZ2 -0.04 -0.01 -0.05 -0.04 7.44 7.30 1dmzA12 TRP 682 HZ3 -0.23 0.01 -0.05 -0.04 7.13 6.82 1dmzA12 TRP 682 HH2 -0.06 -0.00 -0.04 -0.04 7.19 7.05 1dmzA12 ASP 683 H 0.33 0.68 -0.07 -0.55 8.40 8.79 1dmzA12 ASP 683 HA -0.20 0.16 0.91 -0.75 4.63 4.75 1dmzA12 ASP 683 HB2 0.08 0.07 -0.16 -0.04 2.71 2.65 1dmzA12 ASP 683 HB3 0.09 -0.14 -0.19 -0.04 2.70 2.41 1dmzA12 LYS 684 H -0.33 0.23 0.08 -0.55 8.42 7.85 1dmzA12 LYS 684 HA 0.04 0.11 0.39 -0.75 4.32 4.11 1dmzA12 LYS 684 HB2 -0.28 0.01 0.13 -0.04 1.87 1.69 1dmzA12 LYS 684 HB3 -0.09 0.04 -0.06 -0.04 1.79 1.64 1dmzA12 LYS 684 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 1dmzA12 LYS 684 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1dmzA12 LYS 684 HD2 -0.22 0.01 0.00 -0.04 1.69 1.44 1dmzA12 LYS 684 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.57 1dmzA12 LYS 684 HE2 0.09 0.00 -0.01 -0.04 2.99 3.03 1dmzA12 LYS 684 HE3 0.18 0.01 -0.02 -0.04 2.99 3.13 1dmzA12 ASN 685 H -0.07 0.04 -0.24 -0.55 8.53 7.71 1dmzA12 ASN 685 HA -0.01 0.08 0.34 -0.75 4.76 4.42 1dmzA12 ASN 685 HB2 -0.06 -0.05 0.07 -0.04 2.88 2.80 1dmzA12 ASN 685 HB3 -0.03 0.01 -0.07 -0.04 2.79 2.66 1dmzA12 ASN 685 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 1dmzA12 ASN 685 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1dmzA12 ASN 686 H 0.06 0.09 -0.46 -0.55 8.53 7.67 1dmzA12 ASN 686 HA 0.08 0.24 0.73 -0.75 4.76 5.05 1dmzA12 ASN 686 HB2 0.08 0.03 -0.22 -0.04 2.88 2.73 1dmzA12 ASN 686 HB3 0.21 -0.06 -0.01 -0.04 2.79 2.89 1dmzA12 ASN 686 HD21 0.08 0.11 0.12 -0.04 7.03 7.30 1dmzA12 ASN 686 HD22 0.08 -0.01 0.06 -0.04 7.74 7.84 1dmzA12 LYS 687 H 0.12 0.24 -0.22 -0.55 8.42 8.00 1dmzA12 LYS 687 HA 0.20 0.00 0.35 -0.75 4.32 4.12 1dmzA12 LYS 687 HB2 0.10 -0.01 -0.59 -0.04 1.87 1.33 1dmzA12 LYS 687 HB3 0.09 -0.04 0.24 -0.04 1.79 2.05 1dmzA12 LYS 687 HG2 0.06 0.03 0.01 -0.04 1.46 1.52 1dmzA12 LYS 687 HG3 0.13 -0.01 0.04 -0.04 1.46 1.57 1dmzA12 LYS 687 HD2 0.05 0.01 -0.08 -0.04 1.69 1.64 1dmzA12 LYS 687 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 1dmzA12 LYS 687 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 1dmzA12 LYS 687 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.98 1dmzA12 PHE 688 H 0.21 0.79 0.34 -0.55 8.34 9.13 1dmzA12 PHE 688 HA 0.07 0.03 0.33 -0.75 4.62 4.29 1dmzA12 PHE 688 HB2 0.06 -0.06 -0.36 -0.04 3.15 2.75 1dmzA12 PHE 688 HB3 0.09 -0.07 0.04 -0.04 3.06 3.09 1dmzA12 PHE 688 HD2 0.06 0.06 -0.02 -0.04 7.28 7.33 1dmzA12 PHE 688 HE2 0.04 -0.07 -0.01 -0.04 7.38 7.31 1dmzA12 PHE 688 HZ 0.04 -0.18 0.07 -0.04 7.32 7.21 1dmzA12 VAL 689 H 0.07 0.09 -0.17 -0.55 8.24 7.67 1dmzA12 VAL 689 HA 0.21 0.38 1.06 -0.75 4.13 5.02 1dmzA12 VAL 689 HB 0.02 0.14 0.12 -0.04 2.12 2.36 1dmzA12 VAL 689 HG13 -0.09 0.00 -0.03 -0.04 0.97 0.81 1dmzA12 VAL 689 HG23 0.21 -0.06 -0.10 -0.04 0.95 0.96 1dmzA12 ILE 690 H 0.11 0.34 0.33 -0.55 8.25 8.48 1dmzA12 ILE 690 HA 0.03 -0.00 1.03 -0.75 4.18 4.49 1dmzA12 ILE 690 HB 0.15 -0.37 0.21 -0.04 1.89 1.83 1dmzA12 ILE 690 HG12 0.13 0.19 -0.30 -0.04 1.49 1.47 1dmzA12 ILE 690 HG13 0.11 -0.01 -0.12 -0.04 1.21 1.15 1dmzA12 ILE 690 HG23 0.24 0.04 0.02 -0.04 0.93 1.19 1dmzA12 ILE 690 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1dmzA12 GLY 691 H 0.06 0.14 0.15 -0.55 8.43 8.23 1dmzA12 GLY 691 HA2 0.07 0.33 0.37 -0.51 4.01 4.27 1dmzA12 GLY 691 HA3 -0.03 0.05 0.22 -0.51 4.01 3.75 1dmzA12 PHE 692 H 0.16 0.29 0.22 -0.55 8.34 8.46 1dmzA12 PHE 692 HA -0.05 0.24 0.70 -0.75 4.62 4.75 1dmzA12 PHE 692 HB2 -0.10 -0.02 0.10 -0.04 3.15 3.08 1dmzA12 PHE 692 HB3 -0.07 -0.00 -0.18 -0.04 3.06 2.77 1dmzA12 PHE 692 HD2 -0.02 -0.09 -0.28 -0.04 7.28 6.86 1dmzA12 PHE 692 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1dmzA12 PHE 692 HZ 0.04 0.25 -0.12 -0.04 7.32 7.44 1dmzA12 LYS 693 H -0.05 0.70 0.14 -0.55 8.42 8.65 1dmzA12 LYS 693 HA -0.04 0.08 0.64 -0.75 4.32 4.25 1dmzA12 LYS 693 HB2 -0.07 0.04 0.04 -0.04 1.87 1.84 1dmzA12 LYS 693 HB3 -0.06 -0.01 0.26 -0.04 1.79 1.94 1dmzA12 LYS 693 HG2 -0.05 -0.04 -0.11 -0.04 1.46 1.22 1dmzA12 LYS 693 HG3 -0.06 0.02 -0.05 -0.04 1.46 1.33 1dmzA12 LYS 693 HD2 -0.06 -0.01 -0.09 -0.04 1.69 1.49 1dmzA12 LYS 693 HD3 -0.06 -0.01 -0.61 -0.04 1.68 0.96 1dmzA12 LYS 693 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.80 1dmzA12 LYS 693 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.86 1dmzA12 VAL 694 H -0.05 0.29 0.03 -0.55 8.24 7.96 1dmzA12 VAL 694 HA -0.08 0.18 0.67 -0.75 4.13 4.14 1dmzA12 VAL 694 HB -0.07 0.17 0.30 -0.04 2.12 2.48 1dmzA12 VAL 694 HG13 -0.09 -0.06 -0.07 -0.04 0.97 0.70 1dmzA12 VAL 694 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 1dmzA12 GLU 695 H -0.13 0.58 0.36 -0.55 8.60 8.87 1dmzA12 GLU 695 HA -0.08 0.05 0.99 -0.75 4.29 4.49 1dmzA12 GLU 695 HB2 -0.08 0.08 -0.06 -0.04 2.09 2.00 1dmzA12 GLU 695 HB3 -0.09 -0.04 0.17 -0.04 1.99 1.99 1dmzA12 GLU 695 HG2 -0.06 0.02 -0.03 -0.04 2.34 2.23 1dmzA12 GLU 695 HG3 -0.06 0.01 -0.03 -0.04 2.34 2.22 1dmzA12 ILE 696 H -0.09 0.13 0.13 -0.55 8.25 7.87 1dmzA12 ILE 696 HA -0.26 0.30 0.97 -0.75 4.18 4.43 1dmzA12 ILE 696 HB -0.04 -0.04 0.24 -0.04 1.89 2.01 1dmzA12 ILE 696 HG12 -0.24 0.03 -0.05 -0.04 1.49 1.19 1dmzA12 ILE 696 HG13 -0.12 -0.15 -0.11 -0.04 1.21 0.79 1dmzA12 ILE 696 HG23 0.11 0.05 -0.06 -0.04 0.93 0.99 1dmzA12 ILE 696 HD13 0.05 0.04 0.03 -0.04 0.88 0.96 1dmzA12 ASN 697 H -0.11 0.26 0.14 -0.55 8.53 8.27 1dmzA12 ASN 697 HA -0.03 0.06 0.54 -0.75 4.76 4.57 1dmzA12 ASN 697 HB2 -0.05 0.01 0.08 -0.04 2.88 2.88 1dmzA12 ASN 697 HB3 -0.02 0.01 -0.00 -0.04 2.79 2.74 1dmzA12 ASN 697 HD21 -0.07 -0.01 -0.25 -0.04 7.03 6.66 1dmzA12 ASN 697 HD22 -0.05 -0.01 -0.10 -0.04 7.74 7.54 1dmzA12 ASP 698 H 0.03 0.19 0.26 -0.55 8.40 8.33 1dmzA12 ASP 698 HA 0.03 0.15 0.86 -0.75 4.63 4.92 1dmzA12 ASP 698 HB2 0.13 -0.11 0.04 -0.04 2.71 2.73 1dmzA12 ASP 698 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 1dmzA12 THR 699 H 0.03 0.18 0.08 -0.55 8.28 8.02 1dmzA12 THR 699 HA 0.09 0.18 0.92 -0.75 4.39 4.83 1dmzA12 THR 699 HB -0.04 0.05 0.17 -0.04 4.32 4.46 1dmzA12 THR 699 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1dmzA12 THR 700 H -0.07 0.30 0.00 -0.55 8.28 7.96 1dmzA12 THR 700 HA -0.07 0.16 0.87 -0.75 4.39 4.60 1dmzA12 THR 700 HB -0.06 0.05 -0.03 -0.04 4.32 4.23 1dmzA12 THR 700 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1dmzA12 GLY 701 H -0.08 0.21 0.12 -0.55 8.43 8.14 1dmzA12 GLY 701 HA2 -0.06 0.07 0.33 -0.51 4.01 3.84 1dmzA12 GLY 701 HA3 -0.12 0.10 0.41 -0.51 4.01 3.90 1dmzA12 LEU 702 H -0.11 0.11 -0.36 -0.55 8.37 7.47 1dmzA12 LEU 702 HA -0.01 0.46 0.92 -0.75 4.35 4.97 1dmzA12 LEU 702 HB2 -0.12 -0.07 -0.14 -0.04 1.64 1.26 1dmzA12 LEU 702 HB3 -0.15 0.20 -0.07 -0.04 1.64 1.58 1dmzA12 LEU 702 HG 0.13 0.04 -0.07 -0.04 1.64 1.69 1dmzA12 LEU 702 HD13 0.19 0.01 0.08 -0.04 0.93 1.17 1dmzA12 LEU 702 HD23 -0.54 0.05 -0.12 -0.04 0.89 0.24 1dmzA12 PHE 703 H 0.39 0.25 -0.13 -0.55 8.34 8.30 1dmzA12 PHE 703 HA -0.09 0.04 0.24 -0.75 4.62 4.06 1dmzA12 PHE 703 HB2 -0.50 0.03 0.01 -0.04 3.15 2.65 1dmzA12 PHE 703 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.92 1dmzA12 PHE 703 HD2 -0.39 0.07 -0.09 -0.04 7.28 6.83 1dmzA12 PHE 703 HE2 -0.12 0.07 -0.06 -0.04 7.38 7.23 1dmzA12 PHE 703 HZ -0.08 -0.11 -0.05 -0.04 7.32 7.04 1dmzA12 ASN 704 H -1.02 -0.02 -0.73 -0.55 8.53 6.22 1dmzA12 ASN 704 HA -0.49 0.24 0.73 -0.75 4.76 4.50 1dmzA12 ASN 704 HB2 -0.56 -0.06 0.16 -0.04 2.88 2.37 1dmzA12 ASN 704 HB3 -1.87 0.09 -0.22 -0.04 2.79 0.75 1dmzA12 ASN 704 HD21 -0.18 0.05 0.06 -0.04 7.03 6.92 1dmzA12 ASN 704 HD22 -0.05 0.07 -0.00 -0.04 7.74 7.72 1dmzA12 GLU 705 H -0.30 0.05 0.15 -0.55 8.60 7.96 1dmzA12 GLU 705 HA -0.12 0.22 0.57 -0.75 4.29 4.20 1dmzA12 GLU 705 HB2 -0.08 0.12 0.04 -0.04 2.09 2.13 1dmzA12 GLU 705 HB3 -0.11 0.05 0.09 -0.04 1.99 1.98 1dmzA12 GLU 705 HG2 -0.15 -0.17 0.17 -0.04 2.34 2.15 1dmzA12 GLU 705 HG3 -0.09 -0.02 -0.11 -0.04 2.34 2.09 1dmzA12 GLY 706 H -0.21 -0.23 0.06 -0.55 8.43 7.51 1dmzA12 GLY 706 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 1dmzA12 GLY 706 HA3 -0.01 0.35 0.83 -0.51 4.01 4.67 1dmzA12 LEU 707 H -0.08 -0.15 0.12 -0.55 8.37 7.71 1dmzA12 LEU 707 HA -0.01 0.28 0.82 -0.75 4.35 4.68 1dmzA12 LEU 707 HB2 -0.04 -0.07 0.00 -0.04 1.64 1.49 1dmzA12 LEU 707 HB3 -0.03 0.04 -0.04 -0.04 1.64 1.57 1dmzA12 LEU 707 HG -0.02 0.01 0.02 -0.04 1.64 1.60 1dmzA12 LEU 707 HD13 -0.01 0.03 0.14 -0.04 0.93 1.05 1dmzA12 LEU 707 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.80 1dmzA12 GLY 708 H 0.06 -0.11 -0.23 -0.55 8.43 7.60 1dmzA12 GLY 708 HA2 0.24 -0.06 0.25 -0.51 4.01 3.93 1dmzA12 GLY 708 HA3 0.08 0.17 0.36 -0.51 4.01 4.11 1dmzA12 MET 709 H 0.20 0.02 -0.02 -0.55 8.47 8.13 1dmzA12 MET 709 HA 0.04 0.26 0.77 -0.75 4.52 4.84 1dmzA12 MET 709 HB2 -0.00 0.08 0.05 -0.04 2.15 2.23 1dmzA12 MET 709 HB3 -0.05 -0.06 -0.02 -0.04 2.03 1.86 1dmzA12 MET 709 HG2 -0.22 -0.13 0.05 -0.04 2.63 2.30 1dmzA12 MET 709 HG3 0.23 -0.04 0.17 -0.04 2.56 2.88 1dmzA12 MET 709 HE3 0.19 -0.02 0.02 -0.04 2.10 2.26 1dmzA12 LEU 710 H 0.06 0.45 0.09 -0.55 8.37 8.42 1dmzA12 LEU 710 HA 0.06 0.05 0.45 -0.75 4.35 4.16 1dmzA12 LEU 710 HB2 0.08 -0.13 0.04 -0.04 1.64 1.59 1dmzA12 LEU 710 HB3 0.12 0.16 -0.20 -0.04 1.64 1.68 1dmzA12 LEU 710 HG 0.07 0.15 -0.17 -0.04 1.64 1.64 1dmzA12 LEU 710 HD13 0.05 -0.04 -0.16 -0.04 0.93 0.73 1dmzA12 LEU 710 HD23 0.10 -0.05 -0.44 -0.04 0.89 0.46 1dmzA12 GLN 711 H 0.04 0.10 0.14 -0.55 8.47 8.20 1dmzA12 GLN 711 HA 0.03 0.15 0.54 -0.75 4.36 4.32 1dmzA12 GLN 711 HB2 0.03 -0.06 0.15 -0.04 2.15 2.23 1dmzA12 GLN 711 HB3 0.02 0.03 -0.01 -0.04 2.02 2.03 1dmzA12 GLN 711 HG2 0.02 0.03 0.02 -0.04 2.40 2.44 1dmzA12 GLN 711 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1dmzA12 GLN 711 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1dmzA12 GLN 711 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1dmzA12 GLU 712 H 0.04 -0.08 -0.07 -0.55 8.60 7.94 1dmzA12 GLU 712 HA 0.03 0.07 0.34 -0.75 4.29 3.97 1dmzA12 GLU 712 HB2 0.03 -0.07 0.02 -0.04 2.09 2.04 1dmzA12 GLU 712 HB3 0.02 -0.01 -0.16 -0.04 1.99 1.80 1dmzA12 GLU 712 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 1dmzA12 GLU 712 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 1dmzA12 GLN 713 H 0.03 0.14 0.02 -0.55 8.47 8.12 1dmzA12 GLN 713 HA 0.06 0.18 0.81 -0.75 4.36 4.66 1dmzA12 GLN 713 HB2 0.04 -0.04 0.17 -0.04 2.15 2.28 1dmzA12 GLN 713 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1dmzA12 GLN 713 HG2 0.04 -0.00 -0.00 -0.04 2.40 2.39 1dmzA12 GLN 713 HG3 0.04 0.14 -0.23 -0.04 2.39 2.30 1dmzA12 GLN 713 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 1dmzA12 GLN 713 HE22 0.03 -0.03 0.02 -0.04 7.69 7.66 1dmzA12 ARG 714 H 0.10 0.20 -0.08 -0.55 8.46 8.14 1dmzA12 ARG 714 HA 0.31 -0.05 0.33 -0.75 4.34 4.18 1dmzA12 ARG 714 HB2 0.25 0.10 -0.19 -0.04 1.90 2.02 1dmzA12 ARG 714 HB3 0.60 0.01 0.06 -0.04 1.80 2.43 1dmzA12 ARG 714 HG2 0.14 -0.03 -0.01 -0.04 1.67 1.73 1dmzA12 ARG 714 HG3 0.11 0.02 -0.05 -0.04 1.67 1.70 1dmzA12 ARG 714 HD2 0.42 -0.02 0.05 -0.04 3.22 3.63 1dmzA12 ARG 714 HD3 0.12 -0.01 -0.02 -0.04 3.22 3.26 1dmzA12 VAL 715 H -0.20 -0.00 -0.00 -0.55 8.24 7.48 1dmzA12 VAL 715 HA -0.14 0.25 0.82 -0.75 4.13 4.31 1dmzA12 VAL 715 HB -0.11 0.07 0.01 -0.04 2.12 2.05 1dmzA12 VAL 715 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.69 1dmzA12 VAL 715 HG23 -0.11 -0.03 -0.10 -0.04 0.95 0.67 1dmzA12 VAL 716 H -0.18 0.16 0.16 -0.55 8.24 7.82 1dmzA12 VAL 716 HA -0.47 0.25 0.94 -0.75 4.13 4.10 1dmzA12 VAL 716 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1dmzA12 VAL 716 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 1dmzA12 VAL 716 HG23 0.24 0.02 -0.20 -0.04 0.95 0.98 1dmzA12 LEU 717 H -0.05 1.05 0.40 -0.55 8.37 9.23 1dmzA12 LEU 717 HA -0.07 0.16 0.83 -0.75 4.35 4.51 1dmzA12 LEU 717 HB2 -0.06 -0.02 -0.03 -0.04 1.64 1.48 1dmzA12 LEU 717 HB3 -0.15 0.04 0.00 -0.04 1.64 1.50 1dmzA12 LEU 717 HG -0.09 0.06 -0.18 -0.04 1.64 1.39 1dmzA12 LEU 717 HD13 0.05 -0.02 -0.31 -0.04 0.93 0.61 1dmzA12 LEU 717 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.49 1dmzA12 LYS 718 H -0.06 0.14 0.17 -0.55 8.42 8.12 1dmzA12 LYS 718 HA -0.00 0.23 0.94 -0.75 4.32 4.73 1dmzA12 LYS 718 HB2 -0.03 -0.07 0.14 -0.04 1.87 1.87 1dmzA12 LYS 718 HB3 -0.02 0.09 -0.01 -0.04 1.79 1.81 1dmzA12 LYS 718 HG2 -0.01 0.07 0.03 -0.04 1.46 1.51 1dmzA12 LYS 718 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.32 1dmzA12 LYS 718 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1dmzA12 LYS 718 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 1dmzA12 LYS 718 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1dmzA12 LYS 718 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1dmzA12 GLN 719 H 0.01 0.44 0.18 -0.55 8.47 8.55 1dmzA12 GLN 719 HA -0.01 0.02 0.55 -0.75 4.36 4.17 1dmzA12 GLN 719 HB2 -0.01 -0.08 -0.01 -0.04 2.15 2.01 1dmzA12 GLN 719 HB3 0.08 0.02 -0.12 -0.04 2.02 1.95 1dmzA12 GLN 719 HG2 0.03 0.32 0.11 -0.04 2.40 2.82 1dmzA12 GLN 719 HG3 -0.01 -0.05 -0.08 -0.04 2.39 2.21 1dmzA12 GLN 719 HE21 -0.07 -0.08 -0.21 -0.04 6.97 6.57 1dmzA12 GLN 719 HE22 -0.10 0.05 -0.19 -0.04 7.69 7.41 1dmzA12 THR 720 H -0.05 0.02 0.17 -0.55 8.28 7.87 1dmzA12 THR 720 HA -0.04 0.32 0.85 -0.75 4.39 4.76 1dmzA12 THR 720 HB -0.04 -0.08 0.18 -0.04 4.32 4.34 1dmzA12 THR 720 HG23 -0.04 0.06 -0.12 -0.04 1.22 1.07 1dmzA12 ALA 721 H -0.04 0.23 0.15 -0.55 8.40 8.19 1dmzA12 ALA 721 HA -0.05 0.12 0.34 -0.75 4.34 3.99 1dmzA12 ALA 721 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1dmzA12 GLU 722 H -0.05 0.03 -0.35 -0.55 8.60 7.69 1dmzA12 GLU 722 HA -0.05 0.12 0.38 -0.75 4.29 3.98 1dmzA12 GLU 722 HB2 -0.05 -0.11 0.09 -0.04 2.09 1.98 1dmzA12 GLU 722 HB3 -0.04 0.08 -0.02 -0.04 1.99 1.97 1dmzA12 GLU 722 HG2 -0.02 0.06 0.02 -0.04 2.34 2.35 1dmzA12 GLU 722 HG3 -0.03 0.06 0.03 -0.04 2.34 2.36 1dmzA12 GLU 723 H -0.09 0.03 -0.13 -0.55 8.60 7.87 1dmzA12 GLU 723 HA -0.24 0.07 0.38 -0.75 4.29 3.74 1dmzA12 GLU 723 HB2 -0.10 -0.14 0.18 -0.04 2.09 1.98 1dmzA12 GLU 723 HB3 -0.14 0.11 -0.08 -0.04 1.99 1.84 1dmzA12 GLU 723 HG2 -0.77 0.07 -0.01 -0.04 2.34 1.59 1dmzA12 GLU 723 HG3 -0.21 -0.03 -0.01 -0.04 2.34 2.05 1dmzA12 LYS 724 H -0.11 0.44 -0.27 -0.55 8.42 7.92 1dmzA12 LYS 724 HA -0.18 0.05 0.29 -0.75 4.32 3.72 1dmzA12 LYS 724 HB2 -0.09 0.01 -0.05 -0.04 1.87 1.71 1dmzA12 LYS 724 HB3 -0.08 0.06 0.05 -0.04 1.79 1.78 1dmzA12 LYS 724 HG2 -0.08 -0.02 -0.10 -0.04 1.46 1.23 1dmzA12 LYS 724 HG3 -0.11 0.00 0.00 -0.04 1.46 1.31 1dmzA12 LYS 724 HD2 -0.07 0.01 -0.04 -0.04 1.69 1.55 1dmzA12 LYS 724 HD3 -0.07 0.01 -0.07 -0.04 1.68 1.51 1dmzA12 LYS 724 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.78 1dmzA12 LYS 724 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.85 1dmzA12 ASP 725 H -0.10 0.42 -0.37 -0.55 8.40 7.79 1dmzA12 ASP 725 HA -0.08 0.02 0.43 -0.75 4.63 4.24 1dmzA12 ASP 725 HB2 -0.06 0.18 0.26 -0.04 2.71 3.05 1dmzA12 ASP 725 HB3 -0.05 -0.02 0.00 -0.04 2.70 2.60 1dmzA12 LEU 726 H -0.10 0.34 -0.03 -0.55 8.37 8.03 1dmzA12 LEU 726 HA 0.00 0.07 0.42 -0.75 4.35 4.08 1dmzA12 LEU 726 HB2 0.10 0.02 -0.00 -0.04 1.64 1.72 1dmzA12 LEU 726 HB3 0.02 -0.03 0.10 -0.04 1.64 1.69 1dmzA12 LEU 726 HG -0.19 0.15 0.18 -0.04 1.64 1.73 1dmzA12 LEU 726 HD13 -0.19 -0.03 -0.06 -0.04 0.93 0.61 1dmzA12 LEU 726 HD23 -0.10 0.03 -0.03 -0.04 0.89 0.75 1dmzA12 VAL 727 H -0.30 0.38 -0.27 -0.55 8.24 7.50 1dmzA12 VAL 727 HA -0.22 0.04 0.28 -0.75 4.13 3.47 1dmzA12 VAL 727 HB -1.29 -0.06 -0.03 -0.04 2.12 0.70 1dmzA12 VAL 727 HG13 -0.39 0.02 -0.10 -0.04 0.97 0.46 1dmzA12 VAL 727 HG23 -0.34 -0.02 -0.11 -0.04 0.95 0.44 1dmzA12 LYS 728 H -0.19 0.23 -0.66 -0.55 8.42 7.25 1dmzA12 LYS 728 HA -0.16 -0.08 0.33 -0.75 4.32 3.65 1dmzA12 LYS 728 HB2 -0.12 0.17 0.22 -0.04 1.87 2.11 1dmzA12 LYS 728 HB3 -0.11 0.20 0.18 -0.04 1.79 2.02 1dmzA12 LYS 728 HG2 -0.09 -0.02 -0.17 -0.04 1.46 1.13 1dmzA12 LYS 728 HG3 -0.09 -0.07 0.04 -0.04 1.46 1.30 1dmzA12 LYS 728 HD2 -0.06 -0.07 -0.01 -0.04 1.69 1.50 1dmzA12 LYS 728 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 1dmzA12 LYS 728 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.90 1dmzA12 LYS 728 HE3 -0.06 -0.00 -0.07 -0.04 2.99 2.82 1dmzA12 LYS 729 H -0.17 0.34 -0.41 -0.55 8.42 7.63 1dmzA12 LYS 729 HA -0.18 0.04 0.87 -0.75 4.32 4.30 1dmzA12 LYS 729 HB2 -0.08 0.06 0.15 -0.04 1.87 1.96 1dmzA12 LYS 729 HB3 -0.09 -0.06 0.03 -0.04 1.79 1.64 1dmzA12 LYS 729 HG2 -0.08 -0.04 -0.25 -0.04 1.46 1.05 1dmzA12 LYS 729 HG3 -0.08 0.14 0.05 -0.04 1.46 1.52 1dmzA12 LYS 729 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.55 1dmzA12 LYS 729 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1dmzA12 LYS 729 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1dmzA12 LYS 729 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1dmzA12 LEU 730 H -0.35 0.08 -0.08 -0.55 8.37 7.48 1dmzA12 LEU 730 HA -2.16 0.09 0.14 -0.75 4.35 1.66 1dmzA12 LEU 730 HB2 -0.25 -0.04 -0.00 -0.04 1.64 1.31 1dmzA12 LEU 730 HB3 -0.34 0.04 -0.05 -0.04 1.64 1.25 1dmzA12 LEU 730 HG -0.60 0.19 -0.08 -0.04 1.64 1.11 1dmzA12 LEU 730 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.63 1dmzA12 LEU 730 HD23 -0.25 -0.02 -0.15 -0.04 0.89 0.44