============================================================================= 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 -2.565 7.796 -11.694 -99.200 -91.000 PHE 29 1.000 -6.931 -1.879 -10.761 -99.200 -91.000 PHE 30 1.000 -5.508 -5.982 -4.209 -99.200 -91.000 HIS 50 0.900 2.876 -13.260 -12.359 -99.200 -91.000 PHE 52 1.000 -1.023 -5.336 -4.116 -99.200 -91.000 PHE 54 1.000 0.535 2.060 -2.031 -99.200 -91.000 HIS 58 0.900 8.363 12.156 -4.895 -99.200 -91.000 TYR 65 0.840 20.809 26.392 -2.574 -99.200 -91.000 TRP 76 1.040 5.664 4.159 -4.953 -99.200 -91.000 TRP6 76 1.020 7.934 4.443 -5.527 -99.200 -91.000 TYR 77 0.840 5.063 -4.108 -11.571 -99.200 -91.000 HIS 79 0.900 6.379 -10.146 -9.930 -99.200 -91.000 TYR 86 0.840 12.207 -10.671 -15.606 -99.200 -91.000 PHE 98 1.000 11.885 0.470 -11.245 -99.200 -91.000 TRP 110 1.040 11.883 -13.341 -21.638 -99.200 -91.000 TRP6 110 1.020 13.921 -12.273 -21.116 -99.200 -91.000 PHE 116 1.000 2.921 -18.133 -21.795 -99.200 -91.000 PHE 120 1.000 -0.664 -7.038 -18.301 -99.200 -91.000 PHE 131 1.000 6.676 12.759 -9.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k2nA17 GLY 573 H 0.02 0.18 -0.00 -0.55 8.43 8.08 1k2nA17 GLY 573 HA2 0.04 -0.06 0.20 -0.51 4.01 3.68 1k2nA17 GLY 573 HA3 0.04 -0.00 0.14 -0.51 4.01 3.68 1k2nA17 ASN 574 H 0.02 0.15 0.12 -0.55 8.53 8.28 1k2nA17 ASN 574 HA 0.02 0.20 0.61 -0.75 4.76 4.85 1k2nA17 ASN 574 HB2 0.02 0.06 0.11 -0.04 2.88 3.02 1k2nA17 ASN 574 HB3 0.01 0.03 0.08 -0.04 2.79 2.88 1k2nA17 ASN 574 HD21 0.01 0.04 0.08 -0.04 7.03 7.12 1k2nA17 ASN 574 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1k2nA17 GLY 575 H 0.04 -0.04 -0.11 -0.55 8.43 7.78 1k2nA17 GLY 575 HA2 0.06 0.06 0.24 -0.51 4.01 3.86 1k2nA17 GLY 575 HA3 0.05 0.20 0.48 -0.51 4.01 4.23 1k2nA17 ARG 576 H 0.04 0.03 0.13 -0.55 8.46 8.11 1k2nA17 ARG 576 HA 0.06 0.17 0.87 -0.75 4.34 4.68 1k2nA17 ARG 576 HB2 0.02 0.07 -0.07 -0.04 1.90 1.88 1k2nA17 ARG 576 HB3 0.01 -0.00 0.02 -0.04 1.80 1.78 1k2nA17 ARG 576 HG2 -0.01 0.02 -0.25 -0.04 1.67 1.39 1k2nA17 ARG 576 HG3 -0.01 0.06 -0.15 -0.04 1.67 1.53 1k2nA17 ARG 576 HD2 -0.04 -0.12 -0.59 -0.04 3.22 2.43 1k2nA17 ARG 576 HD3 -0.06 0.05 -0.33 -0.04 3.22 2.85 1k2nA17 PHE 577 H 0.11 0.46 0.25 -0.55 8.34 8.61 1k2nA17 PHE 577 HA -0.03 0.12 1.06 -0.75 4.62 5.02 1k2nA17 PHE 577 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.04 1k2nA17 PHE 577 HB3 -0.04 0.07 0.16 -0.04 3.06 3.21 1k2nA17 PHE 577 HD2 -0.05 -0.10 -0.06 -0.04 7.28 7.02 1k2nA17 PHE 577 HE2 -0.05 -0.10 0.01 -0.04 7.38 7.19 1k2nA17 PHE 577 HZ -0.07 0.07 0.03 -0.04 7.32 7.31 1k2nA17 LEU 578 H 0.20 0.42 0.30 -0.55 8.37 8.75 1k2nA17 LEU 578 HA -0.24 0.17 0.97 -0.75 4.35 4.51 1k2nA17 LEU 578 HB2 0.33 0.05 -0.05 -0.04 1.64 1.92 1k2nA17 LEU 578 HB3 0.15 0.01 0.14 -0.04 1.64 1.90 1k2nA17 LEU 578 HG 0.00 -0.04 -0.33 -0.04 1.64 1.24 1k2nA17 LEU 578 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.59 1k2nA17 LEU 578 HD23 0.11 0.01 -0.13 -0.04 0.89 0.83 1k2nA17 THR 579 H -0.11 0.63 0.20 -0.55 8.28 8.45 1k2nA17 THR 579 HA -0.07 0.13 1.13 -0.75 4.39 4.83 1k2nA17 THR 579 HB -0.07 -0.01 0.25 -0.04 4.32 4.46 1k2nA17 THR 579 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.02 1k2nA17 LEU 580 H -0.05 0.68 0.31 -0.55 8.37 8.76 1k2nA17 LEU 580 HA 0.03 0.27 0.72 -0.75 4.35 4.62 1k2nA17 LEU 580 HB2 0.06 -0.01 0.05 -0.04 1.64 1.71 1k2nA17 LEU 580 HB3 0.23 -0.04 -0.11 -0.04 1.64 1.68 1k2nA17 LEU 580 HG 0.04 -0.02 -0.28 -0.04 1.64 1.34 1k2nA17 LEU 580 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.75 1k2nA17 LEU 580 HD23 0.15 -0.00 -0.17 -0.04 0.89 0.83 1k2nA17 LYS 581 H 0.01 0.72 0.23 -0.55 8.42 8.83 1k2nA17 LYS 581 HA -0.11 0.06 1.23 -0.75 4.32 4.75 1k2nA17 LYS 581 HB2 -0.02 -0.05 0.20 -0.04 1.87 1.95 1k2nA17 LYS 581 HB3 -0.05 0.14 0.02 -0.04 1.79 1.86 1k2nA17 LYS 581 HG2 -0.05 -0.05 -0.19 -0.04 1.46 1.13 1k2nA17 LYS 581 HG3 -0.04 0.07 -0.27 -0.04 1.46 1.17 1k2nA17 LYS 581 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.59 1k2nA17 LYS 581 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 1k2nA17 LYS 581 HE2 -0.04 0.13 -0.04 -0.04 2.99 3.00 1k2nA17 LYS 581 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1k2nA17 PRO 582 HA 0.38 0.02 0.50 -0.51 4.44 4.83 1k2nA17 PRO 582 HB2 -0.12 -0.20 0.03 -0.04 2.28 1.94 1k2nA17 PRO 582 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 1k2nA17 PRO 582 HG2 -0.50 -0.04 -0.12 -0.04 2.03 1.33 1k2nA17 PRO 582 HG3 -2.24 -0.05 -0.07 -0.04 2.03 -0.37 1k2nA17 PRO 582 HD2 -0.30 0.14 -0.19 -0.04 3.68 3.29 1k2nA17 PRO 582 HD3 -0.66 0.09 -0.09 -0.04 3.65 2.95 1k2nA17 LEU 583 H 0.12 0.04 0.52 -0.55 8.37 8.50 1k2nA17 LEU 583 HA 0.00 0.14 0.60 -0.75 4.35 4.34 1k2nA17 LEU 583 HB2 0.00 -0.14 0.09 -0.04 1.64 1.56 1k2nA17 LEU 583 HB3 0.01 0.03 0.18 -0.04 1.64 1.81 1k2nA17 LEU 583 HG 0.06 -0.04 0.05 -0.04 1.64 1.66 1k2nA17 LEU 583 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.89 1k2nA17 LEU 583 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1k2nA17 PRO 584 HA -0.01 0.14 0.29 -0.51 4.44 4.35 1k2nA17 PRO 584 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1k2nA17 PRO 584 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1k2nA17 PRO 584 HG2 -0.01 0.01 0.08 -0.04 2.03 2.06 1k2nA17 PRO 584 HG3 -0.01 0.07 0.10 -0.04 2.03 2.14 1k2nA17 PRO 584 HD2 -0.01 0.04 0.22 -0.04 3.68 3.88 1k2nA17 PRO 584 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 1k2nA17 ASP 585 H -0.01 -0.01 -0.53 -0.55 8.40 7.30 1k2nA17 ASP 585 HA -0.03 0.05 0.33 -0.75 4.63 4.23 1k2nA17 ASP 585 HB2 -0.03 -0.07 0.01 -0.04 2.71 2.58 1k2nA17 ASP 585 HB3 -0.04 0.01 -0.15 -0.04 2.70 2.48 1k2nA17 SER 586 H 0.01 0.55 -0.29 -0.55 8.46 8.18 1k2nA17 SER 586 HA -0.03 0.33 0.75 -0.75 4.49 4.79 1k2nA17 SER 586 HB2 0.05 -0.21 0.10 -0.04 3.95 3.85 1k2nA17 SER 586 HB3 0.09 0.38 0.23 -0.04 3.93 4.59 1k2nA17 ILE 587 H -0.11 0.43 0.32 -0.55 8.25 8.33 1k2nA17 ILE 587 HA -0.07 0.13 0.35 -0.75 4.18 3.83 1k2nA17 ILE 587 HB -0.16 -0.00 0.14 -0.04 1.89 1.83 1k2nA17 ILE 587 HG12 -0.18 -0.07 -0.04 -0.04 1.49 1.16 1k2nA17 ILE 587 HG13 -0.07 0.01 -0.37 -0.04 1.21 0.75 1k2nA17 ILE 587 HG23 -0.44 0.03 0.11 -0.04 0.93 0.59 1k2nA17 ILE 587 HD13 -0.52 -0.02 -0.06 -0.04 0.88 0.24 1k2nA17 ILE 588 H 0.03 -0.05 -0.83 -0.55 8.25 6.84 1k2nA17 ILE 588 HA 0.01 0.13 0.83 -0.75 4.18 4.40 1k2nA17 ILE 588 HB 0.16 -0.07 0.05 -0.04 1.89 2.00 1k2nA17 ILE 588 HG12 0.07 0.10 -0.18 -0.04 1.49 1.44 1k2nA17 ILE 588 HG13 0.08 -0.10 -0.21 -0.04 1.21 0.94 1k2nA17 ILE 588 HG23 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1k2nA17 ILE 588 HD13 0.24 -0.02 -0.13 -0.04 0.88 0.93 1k2nA17 GLN 589 H -0.01 0.14 -0.00 -0.55 8.47 8.05 1k2nA17 GLN 589 HA -0.01 0.42 0.77 -0.75 4.36 4.78 1k2nA17 GLN 589 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.18 1k2nA17 GLN 589 HB3 -0.01 -0.04 0.20 -0.04 2.02 2.12 1k2nA17 GLN 589 HG2 -0.01 -0.07 0.02 -0.04 2.40 2.30 1k2nA17 GLN 589 HG3 -0.01 0.03 -0.11 -0.04 2.39 2.26 1k2nA17 GLN 589 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.91 1k2nA17 GLN 589 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.55 1k2nA17 GLU 590 H -0.07 0.31 -0.23 -0.55 8.60 8.06 1k2nA17 GLU 590 HA -0.05 0.19 0.88 -0.75 4.29 4.56 1k2nA17 GLU 590 HB2 -0.12 -0.05 -0.05 -0.04 2.09 1.83 1k2nA17 GLU 590 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.89 1k2nA17 GLU 590 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1k2nA17 GLU 590 HG3 -0.03 0.07 -0.32 -0.04 2.34 2.02 1k2nA17 SER 591 H -0.06 0.20 0.13 -0.55 8.46 8.18 1k2nA17 SER 591 HA -0.10 0.09 1.05 -0.75 4.49 4.78 1k2nA17 SER 591 HB2 -0.04 -0.02 -0.09 -0.04 3.95 3.76 1k2nA17 SER 591 HB3 -0.05 0.02 -0.03 -0.04 3.93 3.83 1k2nA17 LEU 592 H -0.11 0.79 0.43 -0.55 8.37 8.94 1k2nA17 LEU 592 HA -0.01 0.16 0.97 -0.75 4.35 4.72 1k2nA17 LEU 592 HB2 -0.00 -0.11 0.03 -0.04 1.64 1.52 1k2nA17 LEU 592 HB3 0.05 -0.01 0.07 -0.04 1.64 1.71 1k2nA17 LEU 592 HG -0.30 0.04 0.04 -0.04 1.64 1.38 1k2nA17 LEU 592 HD13 -0.35 -0.05 -0.13 -0.04 0.93 0.36 1k2nA17 LEU 592 HD23 -0.16 -0.02 -0.16 -0.04 0.89 0.51 1k2nA17 GLU 593 H 0.01 0.26 0.14 -0.55 8.60 8.46 1k2nA17 GLU 593 HA -0.09 0.13 1.17 -0.75 4.29 4.74 1k2nA17 GLU 593 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 1k2nA17 GLU 593 HB3 -0.04 -0.04 -0.08 -0.04 1.99 1.79 1k2nA17 GLU 593 HG2 -0.03 0.03 -0.29 -0.04 2.34 2.01 1k2nA17 GLU 593 HG3 -0.01 -0.00 -0.30 -0.04 2.34 1.98 1k2nA17 ILE 594 H -0.24 0.69 0.33 -0.55 8.25 8.47 1k2nA17 ILE 594 HA -1.90 0.09 0.54 -0.75 4.18 2.16 1k2nA17 ILE 594 HB -0.16 -0.09 0.24 -0.04 1.89 1.84 1k2nA17 ILE 594 HG12 -1.33 0.05 -0.06 -0.04 1.49 0.10 1k2nA17 ILE 594 HG13 -0.36 -0.03 -0.05 -0.04 1.21 0.73 1k2nA17 ILE 594 HG23 -0.13 -0.00 -0.17 -0.04 0.93 0.59 1k2nA17 ILE 594 HD13 0.05 0.00 -0.08 -0.04 0.88 0.81 1k2nA17 GLN 595 H 0.08 0.25 0.31 -0.55 8.47 8.56 1k2nA17 GLN 595 HA 0.07 0.02 0.78 -0.75 4.36 4.47 1k2nA17 GLN 595 HB2 0.32 0.01 0.28 -0.04 2.15 2.72 1k2nA17 GLN 595 HB3 0.15 -0.11 0.15 -0.04 2.02 2.16 1k2nA17 GLN 595 HG2 0.14 0.01 0.06 -0.04 2.40 2.57 1k2nA17 GLN 595 HG3 0.09 0.03 -0.08 -0.04 2.39 2.39 1k2nA17 GLN 595 HE21 0.13 0.12 0.16 -0.04 6.97 7.34 1k2nA17 GLN 595 HE22 0.27 -0.03 0.14 -0.04 7.69 8.03 1k2nA17 GLN 596 H 0.11 0.07 0.15 -0.55 8.47 8.25 1k2nA17 GLN 596 HA -0.06 0.05 0.27 -0.75 4.36 3.86 1k2nA17 GLN 596 HB2 -0.07 0.01 -0.02 -0.04 2.15 2.04 1k2nA17 GLN 596 HB3 0.17 -0.08 -0.12 -0.04 2.02 1.95 1k2nA17 GLN 596 HG2 0.04 0.13 -0.42 -0.04 2.40 2.11 1k2nA17 GLN 596 HG3 0.03 0.03 -0.21 -0.04 2.39 2.20 1k2nA17 GLN 596 HE21 0.17 0.01 -0.32 -0.04 6.97 6.79 1k2nA17 GLN 596 HE22 0.08 -0.13 -0.28 -0.04 7.69 7.32 1k2nA17 GLY 597 H 0.08 0.08 -0.56 -0.55 8.43 7.47 1k2nA17 GLY 597 HA2 0.05 0.07 0.37 -0.51 4.01 3.99 1k2nA17 GLY 597 HA3 0.07 -0.00 0.22 -0.51 4.01 3.78 1k2nA17 VAL 598 H 0.16 0.71 -0.20 -0.55 8.24 8.36 1k2nA17 VAL 598 HA 0.12 0.14 0.86 -0.75 4.13 4.49 1k2nA17 VAL 598 HB 0.44 -0.05 0.17 -0.04 2.12 2.64 1k2nA17 VAL 598 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.88 1k2nA17 VAL 598 HG23 0.15 -0.01 -0.01 -0.04 0.95 1.05 1k2nA17 ASN 599 H 0.11 0.29 0.11 -0.55 8.53 8.50 1k2nA17 ASN 599 HA 0.12 -0.02 0.81 -0.75 4.76 4.92 1k2nA17 ASN 599 HB2 0.08 0.08 -0.17 -0.04 2.88 2.83 1k2nA17 ASN 599 HB3 0.13 0.02 0.04 -0.04 2.79 2.95 1k2nA17 ASN 599 HD21 0.25 0.02 0.05 -0.04 7.03 7.31 1k2nA17 ASN 599 HD22 -0.06 0.12 0.24 -0.04 7.74 7.99 1k2nA17 PRO 600 HA 0.07 0.03 0.50 -0.51 4.44 4.52 1k2nA17 PRO 600 HB2 -0.67 0.03 -0.13 -0.04 2.28 1.47 1k2nA17 PRO 600 HB3 -0.36 -0.03 0.06 -0.04 2.02 1.65 1k2nA17 PRO 600 HG2 -0.54 0.01 -0.10 -0.04 2.03 1.36 1k2nA17 PRO 600 HG3 -0.27 -0.00 0.01 -0.04 2.03 1.73 1k2nA17 PRO 600 HD2 0.13 0.12 0.23 -0.04 3.68 4.11 1k2nA17 PRO 600 HD3 -0.02 0.12 0.30 -0.04 3.65 4.01 1k2nA17 PHE 601 H 0.16 0.61 0.34 -0.55 8.34 8.90 1k2nA17 PHE 601 HA 0.08 0.12 0.79 -0.75 4.62 4.85 1k2nA17 PHE 601 HB2 0.08 0.09 0.14 -0.04 3.15 3.43 1k2nA17 PHE 601 HB3 0.14 -0.10 0.12 -0.04 3.06 3.18 1k2nA17 PHE 601 HD2 0.13 0.10 -0.15 -0.04 7.28 7.32 1k2nA17 PHE 601 HE2 0.11 -0.02 -0.13 -0.04 7.38 7.29 1k2nA17 PHE 601 HZ 0.09 0.14 -0.00 -0.04 7.32 7.51 1k2nA17 PHE 602 H 0.13 0.18 0.25 -0.55 8.34 8.36 1k2nA17 PHE 602 HA 0.10 0.15 0.82 -0.75 4.62 4.93 1k2nA17 PHE 602 HB2 -0.10 -0.15 0.13 -0.04 3.15 2.99 1k2nA17 PHE 602 HB3 -0.27 0.08 0.07 -0.04 3.06 2.90 1k2nA17 PHE 602 HD2 -0.48 -0.11 0.09 -0.04 7.28 6.74 1k2nA17 PHE 602 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.30 1k2nA17 PHE 602 HZ 0.14 0.11 -0.09 -0.04 7.32 7.44 1k2nA17 ILE 603 H 0.20 0.49 0.20 -0.55 8.25 8.59 1k2nA17 ILE 603 HA 0.24 0.28 0.89 -0.75 4.18 4.84 1k2nA17 ILE 603 HB 0.31 -0.08 -0.12 -0.04 1.89 1.96 1k2nA17 ILE 603 HG12 0.42 -0.01 -0.24 -0.04 1.49 1.62 1k2nA17 ILE 603 HG13 0.46 0.08 -0.66 -0.04 1.21 1.05 1k2nA17 ILE 603 HG23 0.41 -0.02 -0.19 -0.04 0.93 1.09 1k2nA17 ILE 603 HD13 0.40 0.02 -0.29 -0.04 0.88 0.97 1k2nA17 GLY 604 H 0.18 0.35 0.10 -0.55 8.43 8.51 1k2nA17 GLY 604 HA2 0.18 -0.05 0.33 -0.51 4.01 3.96 1k2nA17 GLY 604 HA3 0.11 0.32 0.80 -0.51 4.01 4.73 1k2nA17 ARG 605 H 0.06 0.19 0.22 -0.55 8.46 8.37 1k2nA17 ARG 605 HA 0.05 0.05 0.14 -0.75 4.34 3.83 1k2nA17 ARG 605 HB2 0.01 -0.09 -0.00 -0.04 1.90 1.79 1k2nA17 ARG 605 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 1k2nA17 ARG 605 HG2 0.03 -0.08 0.15 -0.04 1.67 1.73 1k2nA17 ARG 605 HG3 0.01 0.13 -0.27 -0.04 1.67 1.51 1k2nA17 ARG 605 HD2 0.01 -0.04 -0.19 -0.04 3.22 2.96 1k2nA17 ARG 605 HD3 0.01 -0.21 -0.52 -0.04 3.22 2.45 1k2nA17 SER 606 H 0.01 0.08 0.07 -0.55 8.46 8.08 1k2nA17 SER 606 HA -0.01 0.02 0.42 -0.75 4.49 4.18 1k2nA17 SER 606 HB2 -0.03 0.00 0.10 -0.04 3.95 3.98 1k2nA17 SER 606 HB3 -0.04 0.10 0.04 -0.04 3.93 4.00 1k2nA17 GLU 607 H -0.01 0.13 0.20 -0.55 8.60 8.38 1k2nA17 GLU 607 HA 0.01 0.16 0.29 -0.75 4.29 3.99 1k2nA17 GLU 607 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 1k2nA17 GLU 607 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1k2nA17 GLU 607 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.32 1k2nA17 GLU 607 HG3 -0.03 -0.06 -0.08 -0.04 2.34 2.13 1k2nA17 ASP 608 H -0.05 -0.11 -0.66 -0.55 8.40 7.03 1k2nA17 ASP 608 HA -0.08 0.09 0.30 -0.75 4.63 4.18 1k2nA17 ASP 608 HB2 -0.13 -0.04 -0.07 -0.04 2.71 2.42 1k2nA17 ASP 608 HB3 -0.17 -0.00 -0.01 -0.04 2.70 2.48 1k2nA17 CYS 609 H -0.06 0.42 -0.44 -0.55 8.50 7.88 1k2nA17 CYS 609 HA -0.06 -0.13 0.37 -0.75 4.58 4.01 1k2nA17 CYS 609 HB2 0.05 0.39 -0.00 -0.04 2.97 3.36 1k2nA17 CYS 609 HB3 0.11 -0.21 -0.71 -0.04 2.97 2.12 1k2nA17 ASN 610 H 0.09 -0.07 0.30 -0.55 8.53 8.31 1k2nA17 ASN 610 HA -0.23 0.07 0.36 -0.75 4.76 4.21 1k2nA17 ASN 610 HB2 -1.17 -0.14 0.23 -0.04 2.88 1.75 1k2nA17 ASN 610 HB3 -2.64 -0.04 0.11 -0.04 2.79 0.17 1k2nA17 ASN 610 HD21 -0.21 0.03 0.11 -0.04 7.03 6.92 1k2nA17 ASN 610 HD22 -0.02 0.03 0.07 -0.04 7.74 7.77 1k2nA17 CYS 611 H 0.08 0.72 -0.32 -0.55 8.50 8.43 1k2nA17 CYS 611 HA 0.25 0.13 0.89 -0.75 4.58 5.09 1k2nA17 CYS 611 HB2 0.58 -0.05 -0.16 -0.04 2.97 3.31 1k2nA17 CYS 611 HB3 0.34 -0.11 0.04 -0.04 2.97 3.19 1k2nA17 LYS 612 H 0.10 0.11 0.09 -0.55 8.42 8.17 1k2nA17 LYS 612 HA 0.08 0.38 0.95 -0.75 4.32 4.98 1k2nA17 LYS 612 HB2 0.05 0.02 0.03 -0.04 1.87 1.93 1k2nA17 LYS 612 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1k2nA17 LYS 612 HG2 0.03 0.17 -0.16 -0.04 1.46 1.46 1k2nA17 LYS 612 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.37 1k2nA17 LYS 612 HD2 0.04 -0.09 -0.25 -0.04 1.69 1.35 1k2nA17 LYS 612 HD3 0.03 0.24 -0.13 -0.04 1.68 1.78 1k2nA17 LYS 612 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1k2nA17 LYS 612 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1k2nA17 ILE 613 H 0.11 1.09 0.11 -0.55 8.25 9.02 1k2nA17 ILE 613 HA 0.09 0.13 0.72 -0.75 4.18 4.37 1k2nA17 ILE 613 HB 0.26 -0.09 -0.06 -0.04 1.89 1.96 1k2nA17 ILE 613 HG12 0.17 -0.10 -0.71 -0.04 1.49 0.80 1k2nA17 ILE 613 HG13 0.48 -0.06 -0.22 -0.04 1.21 1.37 1k2nA17 ILE 613 HG23 0.30 -0.01 -0.20 -0.04 0.93 0.97 1k2nA17 ILE 613 HD13 -0.14 0.06 -0.11 -0.04 0.88 0.65 1k2nA17 GLU 614 H 0.07 0.22 -0.02 -0.55 8.60 8.33 1k2nA17 GLU 614 HA 0.05 0.08 0.85 -0.75 4.29 4.52 1k2nA17 GLU 614 HB2 0.04 0.12 0.01 -0.04 2.09 2.21 1k2nA17 GLU 614 HB3 0.05 0.02 0.15 -0.04 1.99 2.16 1k2nA17 GLU 614 HG2 0.03 -0.06 -0.29 -0.04 2.34 1.98 1k2nA17 GLU 614 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.24 1k2nA17 ASP 615 H 0.04 0.29 -0.03 -0.55 8.40 8.15 1k2nA17 ASP 615 HA 0.11 0.20 0.86 -0.75 4.63 5.04 1k2nA17 ASP 615 HB2 0.20 0.12 -0.12 -0.04 2.71 2.86 1k2nA17 ASP 615 HB3 0.08 0.01 -0.03 -0.04 2.70 2.71 1k2nA17 ASN 616 H 0.03 0.23 0.04 -0.55 8.53 8.28 1k2nA17 ASN 616 HA -0.01 0.07 0.28 -0.75 4.76 4.35 1k2nA17 ASN 616 HB2 -0.04 0.05 0.00 -0.04 2.88 2.86 1k2nA17 ASN 616 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 1k2nA17 ASN 616 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1k2nA17 ASN 616 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 1k2nA17 ARG 617 H -0.06 -0.09 -0.71 -0.55 8.46 7.05 1k2nA17 ARG 617 HA -0.07 0.10 0.48 -0.75 4.34 4.10 1k2nA17 ARG 617 HB2 -0.05 -0.06 -0.02 -0.04 1.90 1.73 1k2nA17 ARG 617 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.69 1k2nA17 ARG 617 HG2 -0.19 0.03 -0.03 -0.04 1.67 1.44 1k2nA17 ARG 617 HG3 -0.24 -0.03 -0.09 -0.04 1.67 1.27 1k2nA17 ARG 617 HD2 -0.63 -0.02 -0.08 -0.04 3.22 2.45 1k2nA17 ARG 617 HD3 -0.67 0.00 -0.07 -0.04 3.22 2.44 1k2nA17 LEU 618 H -0.10 0.28 0.01 -0.55 8.37 8.01 1k2nA17 LEU 618 HA -0.22 0.01 0.71 -0.75 4.35 4.09 1k2nA17 LEU 618 HB2 -0.88 0.01 0.08 -0.04 1.64 0.80 1k2nA17 LEU 618 HB3 -1.91 0.02 0.02 -0.04 1.64 -0.27 1k2nA17 LEU 618 HG -0.12 -0.01 0.13 -0.04 1.64 1.59 1k2nA17 LEU 618 HD13 -0.03 0.07 -0.04 -0.04 0.93 0.89 1k2nA17 LEU 618 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.64 1k2nA17 SER 619 H 0.19 -0.03 0.19 -0.55 8.46 8.27 1k2nA17 SER 619 HA 0.02 0.25 0.57 -0.75 4.49 4.57 1k2nA17 SER 619 HB2 0.03 -0.07 0.04 -0.04 3.95 3.91 1k2nA17 SER 619 HB3 0.04 0.11 0.12 -0.04 3.93 4.15 1k2nA17 ARG 620 H 0.01 0.23 0.14 -0.55 8.46 8.28 1k2nA17 ARG 620 HA 0.01 -0.13 0.48 -0.75 4.34 3.95 1k2nA17 ARG 620 HB2 -0.03 0.02 0.05 -0.04 1.90 1.91 1k2nA17 ARG 620 HB3 -0.01 0.07 0.15 -0.04 1.80 1.96 1k2nA17 ARG 620 HG2 -0.02 -0.18 0.14 -0.04 1.67 1.58 1k2nA17 ARG 620 HG3 -0.04 0.11 -0.01 -0.04 1.67 1.69 1k2nA17 ARG 620 HD2 -0.03 0.07 0.03 -0.04 3.22 3.25 1k2nA17 ARG 620 HD3 -0.03 0.05 0.02 -0.04 3.22 3.22 1k2nA17 VAL 621 H -0.01 0.10 -0.28 -0.55 8.24 7.50 1k2nA17 VAL 621 HA -0.00 0.30 0.83 -0.75 4.13 4.50 1k2nA17 VAL 621 HB -0.08 0.01 0.09 -0.04 2.12 2.10 1k2nA17 VAL 621 HG13 -0.20 0.01 -0.03 -0.04 0.97 0.70 1k2nA17 VAL 621 HG23 -0.11 -0.01 -0.12 -0.04 0.95 0.67 1k2nA17 HIS 622 H 0.14 0.36 -0.25 -0.55 8.41 8.10 1k2nA17 HIS 622 HA -0.07 -0.16 0.34 -0.75 4.63 3.98 1k2nA17 HIS 622 HB2 0.06 0.19 0.13 -0.04 3.26 3.60 1k2nA17 HIS 622 HB3 0.09 0.04 -0.04 -0.04 3.20 3.24 1k2nA17 HIS 622 HD2 0.14 -0.04 -0.14 -0.04 6.97 6.88 1k2nA17 HIS 622 HE1 0.15 -0.12 0.01 -0.04 7.75 7.74 1k2nA17 CYS 623 H 0.10 0.55 -0.08 -0.55 8.50 8.51 1k2nA17 CYS 623 HA -0.14 -0.20 0.87 -0.75 4.58 4.36 1k2nA17 CYS 623 HB2 0.35 0.09 0.06 -0.04 2.97 3.44 1k2nA17 CYS 623 HB3 0.25 0.02 0.03 -0.04 2.97 3.22 1k2nA17 PHE 624 H 0.08 1.02 0.46 -0.55 8.34 9.35 1k2nA17 PHE 624 HA 0.08 0.14 0.85 -0.75 4.62 4.94 1k2nA17 PHE 624 HB2 -0.03 -0.06 -0.40 -0.04 3.15 2.63 1k2nA17 PHE 624 HB3 -0.02 -0.11 -0.12 -0.04 3.06 2.77 1k2nA17 PHE 624 HD2 -0.07 0.02 -0.14 -0.04 7.28 7.06 1k2nA17 PHE 624 HE2 -0.77 0.08 -0.30 -0.04 7.38 6.35 1k2nA17 PHE 624 HZ -0.09 0.05 -0.21 -0.04 7.32 7.03 1k2nA17 ILE 625 H 0.46 0.63 0.22 -0.55 8.25 9.01 1k2nA17 ILE 625 HA 0.24 0.15 1.11 -0.75 4.18 4.93 1k2nA17 ILE 625 HB 0.29 0.03 0.14 -0.04 1.89 2.32 1k2nA17 ILE 625 HG12 0.51 0.03 -0.08 -0.04 1.49 1.90 1k2nA17 ILE 625 HG13 0.42 -0.05 -0.44 -0.04 1.21 1.10 1k2nA17 ILE 625 HG23 0.16 -0.01 -0.19 -0.04 0.93 0.85 1k2nA17 ILE 625 HD13 0.23 -0.01 -0.15 -0.04 0.88 0.90 1k2nA17 PHE 626 H 0.19 0.95 0.37 -0.55 8.34 9.29 1k2nA17 PHE 626 HA -0.07 0.10 1.05 -0.75 4.62 4.94 1k2nA17 PHE 626 HB2 -0.39 0.01 -0.01 -0.04 3.15 2.71 1k2nA17 PHE 626 HB3 -0.23 -0.02 0.00 -0.04 3.06 2.77 1k2nA17 PHE 626 HD2 -0.08 -0.07 -0.03 -0.04 7.28 7.05 1k2nA17 PHE 626 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 1k2nA17 PHE 626 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 1k2nA17 LYS 627 H -0.24 0.20 0.20 -0.55 8.42 8.03 1k2nA17 LYS 627 HA -0.38 0.10 1.09 -0.75 4.32 4.38 1k2nA17 LYS 627 HB2 -0.34 -0.06 -0.01 -0.04 1.87 1.42 1k2nA17 LYS 627 HB3 -0.28 0.07 0.08 -0.04 1.79 1.62 1k2nA17 LYS 627 HG2 -0.27 0.06 -0.26 -0.04 1.46 0.95 1k2nA17 LYS 627 HG3 -0.34 -0.11 -0.40 -0.04 1.46 0.57 1k2nA17 LYS 627 HD2 -0.29 0.07 -0.11 -0.04 1.69 1.32 1k2nA17 LYS 627 HD3 -0.30 0.00 -0.17 -0.04 1.68 1.17 1k2nA17 LYS 627 HE2 -1.36 -0.05 -0.12 -0.04 2.99 1.42 1k2nA17 LYS 627 HE3 -0.84 -0.01 -0.08 -0.04 2.99 2.02 1k2nA17 LYS 628 H -0.24 0.96 0.47 -0.55 8.42 9.06 1k2nA17 LYS 628 HA -0.18 0.20 0.86 -0.75 4.32 4.45 1k2nA17 LYS 628 HB2 -0.08 -0.03 -0.17 -0.04 1.87 1.55 1k2nA17 LYS 628 HB3 0.26 0.02 -0.12 -0.04 1.79 1.91 1k2nA17 LYS 628 HG2 0.23 0.05 0.13 -0.04 1.46 1.82 1k2nA17 LYS 628 HG3 0.46 -0.03 -0.06 -0.04 1.46 1.78 1k2nA17 LYS 628 HD2 0.10 0.04 -0.06 -0.04 1.69 1.72 1k2nA17 LYS 628 HD3 0.09 -0.01 0.07 -0.04 1.68 1.79 1k2nA17 LYS 628 HE2 0.10 -0.05 -0.04 -0.04 2.99 2.96 1k2nA17 LYS 628 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1k2nA17 ARG 629 H 0.03 0.15 0.13 -0.55 8.46 8.23 1k2nA17 ARG 629 HA 0.01 0.12 0.79 -0.75 4.34 4.50 1k2nA17 ARG 629 HB2 0.02 0.04 0.02 -0.04 1.90 1.94 1k2nA17 ARG 629 HB3 0.03 -0.08 0.16 -0.04 1.80 1.87 1k2nA17 ARG 629 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.54 1k2nA17 ARG 629 HG3 0.03 -0.11 -0.22 -0.04 1.67 1.33 1k2nA17 ARG 629 HD2 0.04 0.18 -0.56 -0.04 3.22 2.84 1k2nA17 ARG 629 HD3 0.03 0.07 -0.26 -0.04 3.22 3.03 1k2nA17 HIS 630 H 0.04 0.31 0.23 -0.55 8.41 8.45 1k2nA17 HIS 630 HA 0.01 0.04 0.56 -0.75 4.63 4.49 1k2nA17 HIS 630 HB2 -0.32 -0.05 -0.07 -0.04 3.26 2.78 1k2nA17 HIS 630 HB3 -0.37 -0.06 -0.10 -0.04 3.20 2.63 1k2nA17 HIS 630 HD2 -0.39 -0.06 -0.06 -0.04 6.97 6.42 1k2nA17 HIS 630 HE1 -0.03 -0.03 -0.14 -0.04 7.75 7.51 1k2nA17 ALA 631 H -0.27 0.23 0.20 -0.55 8.40 8.01 1k2nA17 ALA 631 HA 0.06 0.07 0.53 -0.75 4.34 4.24 1k2nA17 ALA 631 HB3 0.00 0.03 -0.15 -0.04 1.41 1.25 1k2nA17 VAL 632 H 0.02 0.14 0.05 -0.55 8.24 7.90 1k2nA17 VAL 632 HA -0.05 0.23 0.89 -0.75 4.13 4.45 1k2nA17 VAL 632 HB 0.02 -0.15 0.17 -0.04 2.12 2.11 1k2nA17 VAL 632 HG13 0.04 0.03 -0.08 -0.04 0.97 0.91 1k2nA17 VAL 632 HG23 0.06 0.02 -0.10 -0.04 0.95 0.89 1k2nA17 GLY 633 H 0.00 0.08 0.12 -0.55 8.43 8.09 1k2nA17 GLY 633 HA2 -0.00 0.13 0.36 -0.51 4.01 3.99 1k2nA17 GLY 633 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 1k2nA17 LYS 634 H 0.02 0.02 -0.04 -0.55 8.42 7.86 1k2nA17 LYS 634 HA 0.02 0.23 0.57 -0.75 4.32 4.38 1k2nA17 LYS 634 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1k2nA17 LYS 634 HB3 0.01 0.10 -0.10 -0.04 1.79 1.76 1k2nA17 LYS 634 HG2 0.01 -0.16 -0.11 -0.04 1.46 1.16 1k2nA17 LYS 634 HG3 0.01 0.05 -0.10 -0.04 1.46 1.37 1k2nA17 LYS 634 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1k2nA17 LYS 634 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 1k2nA17 LYS 634 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1k2nA17 LYS 634 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.84 1k2nA17 SER 635 H 0.03 0.00 -0.14 -0.55 8.46 7.81 1k2nA17 SER 635 HA 0.05 -0.03 0.35 -0.75 4.49 4.11 1k2nA17 SER 635 HB2 0.05 0.23 -0.05 -0.04 3.95 4.15 1k2nA17 SER 635 HB3 0.05 -0.10 -0.02 -0.04 3.93 3.82 1k2nA17 MET 636 H 0.05 -0.01 0.02 -0.55 8.47 7.99 1k2nA17 MET 636 HA 0.05 0.08 0.40 -0.75 4.52 4.30 1k2nA17 MET 636 HB2 0.05 -0.08 0.11 -0.04 2.15 2.19 1k2nA17 MET 636 HB3 0.07 0.00 0.21 -0.04 2.03 2.27 1k2nA17 MET 636 HG2 0.09 0.01 -0.03 -0.04 2.63 2.65 1k2nA17 MET 636 HG3 0.07 0.05 -0.02 -0.04 2.56 2.62 1k2nA17 MET 636 HE3 0.04 -0.01 0.03 -0.04 2.10 2.11 1k2nA17 TYR 637 H 0.05 0.25 0.24 -0.55 8.29 8.28 1k2nA17 TYR 637 HA 0.01 0.01 0.41 -0.75 4.56 4.24 1k2nA17 TYR 637 HB2 0.01 -0.08 -0.32 -0.04 3.06 2.63 1k2nA17 TYR 637 HB3 0.01 0.01 0.26 -0.04 2.98 3.23 1k2nA17 TYR 637 HD2 0.01 0.00 -0.08 -0.04 7.15 7.04 1k2nA17 TYR 637 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1k2nA17 GLU 638 H 0.17 0.60 0.23 -0.55 8.60 9.06 1k2nA17 GLU 638 HA 0.11 0.08 0.56 -0.75 4.29 4.28 1k2nA17 GLU 638 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 1k2nA17 GLU 638 HB3 0.04 0.01 -0.06 -0.04 1.99 1.95 1k2nA17 GLU 638 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1k2nA17 GLU 638 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1k2nA17 SER 639 H 0.06 0.15 0.11 -0.55 8.46 8.23 1k2nA17 SER 639 HA 0.06 0.12 0.79 -0.75 4.49 4.70 1k2nA17 SER 639 HB2 0.04 0.02 0.19 -0.04 3.95 4.16 1k2nA17 SER 639 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 1k2nA17 PRO 640 HA 0.06 0.13 0.31 -0.51 4.44 4.42 1k2nA17 PRO 640 HB2 0.11 0.00 0.09 -0.04 2.28 2.45 1k2nA17 PRO 640 HB3 0.11 0.08 0.11 -0.04 2.02 2.28 1k2nA17 PRO 640 HG2 0.10 -0.06 0.03 -0.04 2.03 2.07 1k2nA17 PRO 640 HG3 0.08 0.08 -0.00 -0.04 2.03 2.15 1k2nA17 PRO 640 HD2 0.07 0.03 0.11 -0.04 3.68 3.85 1k2nA17 PRO 640 HD3 0.07 0.46 0.23 -0.04 3.65 4.36 1k2nA17 ALA 641 H 0.10 0.12 0.08 -0.55 8.40 8.15 1k2nA17 ALA 641 HA 0.04 0.21 0.66 -0.75 4.34 4.50 1k2nA17 ALA 641 HB3 0.08 -0.01 0.21 -0.04 1.41 1.64 1k2nA17 GLN 642 H 0.07 0.13 -0.80 -0.55 8.47 7.32 1k2nA17 GLN 642 HA 0.06 0.00 0.20 -0.75 4.36 3.86 1k2nA17 GLN 642 HB2 0.05 0.18 -0.07 -0.04 2.15 2.26 1k2nA17 GLN 642 HB3 0.04 -0.06 0.09 -0.04 2.02 2.05 1k2nA17 GLN 642 HG2 0.04 0.00 -0.52 -0.04 2.40 1.88 1k2nA17 GLN 642 HG3 0.03 0.01 -0.12 -0.04 2.39 2.27 1k2nA17 GLN 642 HE21 0.03 0.01 -0.06 -0.04 6.97 6.91 1k2nA17 GLN 642 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1k2nA17 GLY 643 H 0.05 0.11 0.10 -0.55 8.43 8.14 1k2nA17 GLY 643 HA2 0.09 0.30 0.86 -0.51 4.01 4.76 1k2nA17 GLY 643 HA3 0.05 -0.05 0.42 -0.51 4.01 3.92 1k2nA17 LEU 644 H 0.07 0.23 0.18 -0.55 8.37 8.31 1k2nA17 LEU 644 HA 0.04 0.26 0.87 -0.75 4.35 4.77 1k2nA17 LEU 644 HB2 0.11 -0.24 0.22 -0.04 1.64 1.69 1k2nA17 LEU 644 HB3 0.09 0.19 0.39 -0.04 1.64 2.26 1k2nA17 LEU 644 HG 0.13 0.09 -0.00 -0.04 1.64 1.82 1k2nA17 LEU 644 HD13 0.06 -0.02 -0.52 -0.04 0.93 0.41 1k2nA17 LEU 644 HD23 0.06 -0.02 -0.54 -0.04 0.89 0.34 1k2nA17 ASP 645 H 0.05 0.26 0.30 -0.55 8.40 8.46 1k2nA17 ASP 645 HA -0.03 0.15 1.13 -0.75 4.63 5.13 1k2nA17 ASP 645 HB2 -0.09 -0.07 -0.13 -0.04 2.71 2.38 1k2nA17 ASP 645 HB3 -0.09 0.00 -0.12 -0.04 2.70 2.45 1k2nA17 ASP 646 H -0.13 1.23 0.46 -0.55 8.40 9.42 1k2nA17 ASP 646 HA -0.14 0.08 0.86 -0.75 4.63 4.68 1k2nA17 ASP 646 HB2 -0.24 0.04 -0.04 -0.04 2.71 2.43 1k2nA17 ASP 646 HB3 -0.86 0.02 -0.11 -0.04 2.70 1.71 1k2nA17 ILE 647 H -0.22 0.20 0.20 -0.55 8.25 7.89 1k2nA17 ILE 647 HA -0.26 0.10 0.90 -0.75 4.18 4.17 1k2nA17 ILE 647 HB 0.01 0.02 -0.09 -0.04 1.89 1.78 1k2nA17 ILE 647 HG12 0.15 0.10 0.22 -0.04 1.49 1.92 1k2nA17 ILE 647 HG13 -0.09 -0.04 0.39 -0.04 1.21 1.43 1k2nA17 ILE 647 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.73 1k2nA17 ILE 647 HD13 0.11 0.00 -0.06 -0.04 0.88 0.89 1k2nA17 TRP 648 H -0.03 0.88 0.44 -0.55 7.97 8.71 1k2nA17 TRP 648 HA 0.06 0.11 0.84 -0.75 4.62 4.88 1k2nA17 TRP 648 HB2 -0.01 0.12 0.14 -0.04 3.23 3.44 1k2nA17 TRP 648 HB3 0.07 -0.05 -0.15 -0.04 3.23 3.06 1k2nA17 TRP 648 HD1 -0.33 0.04 -0.05 -0.04 7.22 6.84 1k2nA17 TRP 648 HE1 -0.10 0.02 -0.16 -0.04 10.20 9.92 1k2nA17 TRP 648 HE3 0.13 -0.04 -0.47 -0.04 7.59 7.16 1k2nA17 TRP 648 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 1k2nA17 TRP 648 HZ3 0.16 -0.01 -0.04 -0.04 7.13 7.20 1k2nA17 TRP 648 HH2 0.05 -0.00 -0.05 -0.04 7.19 7.14 1k2nA17 TYR 649 H 0.40 1.16 0.41 -0.55 8.29 9.70 1k2nA17 TYR 649 HA 0.18 0.08 0.95 -0.75 4.56 5.01 1k2nA17 TYR 649 HB2 0.12 -0.06 0.01 -0.04 3.06 3.08 1k2nA17 TYR 649 HB3 0.17 0.09 0.13 -0.04 2.98 3.33 1k2nA17 TYR 649 HD2 0.20 -0.02 -0.11 -0.04 7.15 7.18 1k2nA17 TYR 649 HE2 0.12 -0.04 -0.22 -0.04 6.85 6.66 1k2nA17 CYS 650 H 0.01 0.88 0.49 -0.55 8.50 9.33 1k2nA17 CYS 650 HA -0.12 0.32 1.15 -0.75 4.58 5.18 1k2nA17 CYS 650 HB2 -0.00 -0.06 -0.08 -0.04 2.97 2.79 1k2nA17 CYS 650 HB3 0.09 -0.04 -0.13 -0.04 2.97 2.84 1k2nA17 HIS 651 H -0.07 0.60 0.33 -0.55 8.41 8.73 1k2nA17 HIS 651 HA -0.18 0.06 1.12 -0.75 4.63 4.87 1k2nA17 HIS 651 HB2 -0.23 0.03 -0.08 -0.04 3.26 2.94 1k2nA17 HIS 651 HB3 -0.13 0.05 0.06 -0.04 3.20 3.14 1k2nA17 HIS 651 HD2 -0.10 -0.04 -0.72 -0.04 6.97 6.06 1k2nA17 HIS 651 HE1 -0.58 0.12 -0.11 -0.04 7.75 7.13 1k2nA17 THR 652 H -0.48 0.32 0.14 -0.55 8.28 7.71 1k2nA17 THR 652 HA -0.13 0.08 0.83 -0.75 4.39 4.42 1k2nA17 THR 652 HB -0.09 -0.01 0.09 -0.04 4.32 4.27 1k2nA17 THR 652 HG23 0.04 0.01 -0.25 -0.04 1.22 0.97 1k2nA17 GLY 653 H -1.49 0.05 0.20 -0.55 8.43 6.65 1k2nA17 GLY 653 HA2 -0.05 0.03 0.72 -0.51 4.01 4.20 1k2nA17 GLY 653 HA3 -0.54 0.04 0.47 -0.51 4.01 3.47 1k2nA17 THR 654 H 0.13 0.09 0.25 -0.55 8.28 8.21 1k2nA17 THR 654 HA 0.06 0.14 0.57 -0.75 4.39 4.41 1k2nA17 THR 654 HB 0.05 -0.01 0.17 -0.04 4.32 4.49 1k2nA17 THR 654 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.21 1k2nA17 ASN 655 H 0.30 -0.02 -0.02 -0.55 8.53 8.23 1k2nA17 ASN 655 HA 0.12 0.12 0.49 -0.75 4.76 4.73 1k2nA17 ASN 655 HB2 0.35 -0.10 0.06 -0.04 2.88 3.15 1k2nA17 ASN 655 HB3 0.31 0.12 0.03 -0.04 2.79 3.20 1k2nA17 ASN 655 HD21 0.07 -0.04 0.03 -0.04 7.03 7.04 1k2nA17 ASN 655 HD22 0.12 0.09 0.15 -0.04 7.74 8.06 1k2nA17 VAL 656 H 0.26 0.01 -0.89 -0.55 8.24 7.07 1k2nA17 VAL 656 HA -0.26 -0.03 0.42 -0.75 4.13 3.52 1k2nA17 VAL 656 HB -0.16 -0.13 0.08 -0.04 2.12 1.87 1k2nA17 VAL 656 HG13 0.01 0.07 -0.31 -0.04 0.97 0.69 1k2nA17 VAL 656 HG23 -0.56 0.04 -0.13 -0.04 0.95 0.25 1k2nA17 SER 657 H -1.83 0.11 0.17 -0.55 8.46 6.36 1k2nA17 SER 657 HA -0.12 0.24 0.64 -0.75 4.49 4.49 1k2nA17 SER 657 HB2 0.10 0.12 0.01 -0.04 3.95 4.14 1k2nA17 SER 657 HB3 0.03 -0.07 0.04 -0.04 3.93 3.90 1k2nA17 TYR 658 H 0.15 0.91 0.26 -0.55 8.29 9.06 1k2nA17 TYR 658 HA 0.07 0.20 0.95 -0.75 4.56 5.03 1k2nA17 TYR 658 HB2 0.10 -0.07 0.05 -0.04 3.06 3.10 1k2nA17 TYR 658 HB3 0.11 0.06 -0.18 -0.04 2.98 2.93 1k2nA17 TYR 658 HD2 0.16 -0.04 -0.18 -0.04 7.15 7.06 1k2nA17 TYR 658 HE2 0.12 0.00 -0.04 -0.04 6.85 6.89 1k2nA17 LEU 659 H 0.21 0.57 0.05 -0.55 8.37 8.64 1k2nA17 LEU 659 HA 0.06 0.05 0.83 -0.75 4.35 4.53 1k2nA17 LEU 659 HB2 0.34 -0.00 -0.08 -0.04 1.64 1.86 1k2nA17 LEU 659 HB3 0.54 0.00 0.11 -0.04 1.64 2.26 1k2nA17 LEU 659 HG 0.14 -0.01 -0.07 -0.04 1.64 1.66 1k2nA17 LEU 659 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1k2nA17 LEU 659 HD23 0.09 0.03 -0.16 -0.04 0.89 0.81 1k2nA17 ASN 660 H 0.04 0.37 0.24 -0.55 8.53 8.63 1k2nA17 ASN 660 HA 0.01 0.08 0.44 -0.75 4.76 4.53 1k2nA17 ASN 660 HB2 0.08 0.02 -0.31 -0.04 2.88 2.63 1k2nA17 ASN 660 HB3 0.06 0.03 0.15 -0.04 2.79 2.98 1k2nA17 ASN 660 HD21 -0.02 0.30 0.22 -0.04 7.03 7.49 1k2nA17 ASN 660 HD22 -0.04 -0.21 0.19 -0.04 7.74 7.64 1k2nA17 ASN 661 H 0.15 0.28 0.50 -0.55 8.53 8.92 1k2nA17 ASN 661 HA 0.08 0.19 0.76 -0.75 4.76 5.03 1k2nA17 ASN 661 HB2 0.09 0.01 0.03 -0.04 2.88 2.97 1k2nA17 ASN 661 HB3 0.07 -0.01 0.13 -0.04 2.79 2.94 1k2nA17 ASN 661 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1k2nA17 ASN 661 HD22 -0.00 -0.03 -0.11 -0.04 7.74 7.55 1k2nA17 ASN 662 H 0.22 0.67 0.22 -0.55 8.53 9.09 1k2nA17 ASN 662 HA 0.06 0.14 0.81 -0.75 4.76 5.01 1k2nA17 ASN 662 HB2 0.36 0.06 0.16 -0.04 2.88 3.42 1k2nA17 ASN 662 HB3 -0.25 0.05 -0.05 -0.04 2.79 2.49 1k2nA17 ASN 662 HD21 0.21 -0.19 -0.20 -0.04 7.03 6.81 1k2nA17 ASN 662 HD22 0.17 0.20 -0.02 -0.04 7.74 8.05 1k2nA17 ARG 663 H 0.02 0.12 0.17 -0.55 8.46 8.22 1k2nA17 ARG 663 HA 0.09 0.15 0.59 -0.75 4.34 4.42 1k2nA17 ARG 663 HB2 0.06 -0.00 0.13 -0.04 1.90 2.04 1k2nA17 ARG 663 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.67 1k2nA17 ARG 663 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.63 1k2nA17 ARG 663 HG3 0.29 0.03 -0.05 -0.04 1.67 1.90 1k2nA17 ARG 663 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.11 1k2nA17 ARG 663 HD3 0.13 0.02 -0.05 -0.04 3.22 3.28 1k2nA17 MET 664 H -0.35 0.49 0.21 -0.55 8.47 8.28 1k2nA17 MET 664 HA -0.10 0.09 0.93 -0.75 4.52 4.70 1k2nA17 MET 664 HB2 -0.38 -0.06 0.07 -0.04 2.15 1.74 1k2nA17 MET 664 HB3 -0.05 -0.06 -0.06 -0.04 2.03 1.82 1k2nA17 MET 664 HG2 0.02 0.05 -0.36 -0.04 2.63 2.30 1k2nA17 MET 664 HG3 0.28 -0.10 -0.41 -0.04 2.56 2.30 1k2nA17 MET 664 HE3 0.28 -0.03 -0.25 -0.04 2.10 2.07 1k2nA17 ILE 665 H -0.07 0.16 0.05 -0.55 8.25 7.84 1k2nA17 ILE 665 HA -0.06 0.19 0.79 -0.75 4.18 4.34 1k2nA17 ILE 665 HB -0.00 0.03 0.03 -0.04 1.89 1.90 1k2nA17 ILE 665 HG12 -0.03 0.00 -0.07 -0.04 1.49 1.35 1k2nA17 ILE 665 HG13 -0.01 -0.07 -0.27 -0.04 1.21 0.81 1k2nA17 ILE 665 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1k2nA17 ILE 665 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.70 1k2nA17 GLN 666 H 0.07 0.16 0.10 -0.55 8.47 8.26 1k2nA17 GLN 666 HA 0.06 -0.01 0.22 -0.75 4.36 3.88 1k2nA17 GLN 666 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 1k2nA17 GLN 666 HB3 0.01 -0.01 0.15 -0.04 2.02 2.12 1k2nA17 GLN 666 HG2 -0.07 -0.12 -0.39 -0.04 2.40 1.78 1k2nA17 GLN 666 HG3 -0.01 0.00 -0.71 -0.04 2.39 1.63 1k2nA17 GLN 666 HE21 -0.04 0.39 0.02 -0.04 6.97 7.30 1k2nA17 GLN 666 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.54 1k2nA17 GLY 667 H 0.04 0.59 0.64 -0.55 8.43 9.14 1k2nA17 GLY 667 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1k2nA17 GLY 667 HA3 -0.00 0.17 1.00 -0.51 4.01 4.67 1k2nA17 THR 668 H 0.02 0.24 0.46 -0.55 8.28 8.45 1k2nA17 THR 668 HA -0.02 0.20 1.14 -0.75 4.39 4.96 1k2nA17 THR 668 HB -0.02 0.05 0.13 -0.04 4.32 4.44 1k2nA17 THR 668 HG23 -0.04 0.01 0.01 -0.04 1.22 1.16 1k2nA17 LYS 669 H -0.00 0.83 0.24 -0.55 8.42 8.94 1k2nA17 LYS 669 HA 0.08 0.31 0.89 -0.75 4.32 4.84 1k2nA17 LYS 669 HB2 -0.03 -0.02 -0.42 -0.04 1.87 1.35 1k2nA17 LYS 669 HB3 -0.07 -0.06 -0.20 -0.04 1.79 1.42 1k2nA17 LYS 669 HG2 0.18 -0.04 -0.29 -0.04 1.46 1.26 1k2nA17 LYS 669 HG3 0.19 0.03 -0.31 -0.04 1.46 1.33 1k2nA17 LYS 669 HD2 0.03 0.01 -0.17 -0.04 1.69 1.52 1k2nA17 LYS 669 HD3 -0.17 -0.01 -0.18 -0.04 1.68 1.28 1k2nA17 LYS 669 HE2 -1.29 -0.02 -0.17 -0.04 2.99 1.46 1k2nA17 LYS 669 HE3 -1.48 0.01 -0.13 -0.04 2.99 1.34 1k2nA17 PHE 670 H 0.42 0.68 0.26 -0.55 8.34 9.14 1k2nA17 PHE 670 HA 0.36 0.13 0.84 -0.75 4.62 5.20 1k2nA17 PHE 670 HB2 0.22 -0.01 -0.23 -0.04 3.15 3.09 1k2nA17 PHE 670 HB3 0.32 -0.01 -0.04 -0.04 3.06 3.29 1k2nA17 PHE 670 HD2 0.21 -0.07 0.11 -0.04 7.28 7.49 1k2nA17 PHE 670 HE2 0.11 -0.11 -0.01 -0.04 7.38 7.32 1k2nA17 PHE 670 HZ 0.08 0.06 -0.27 -0.04 7.32 7.15 1k2nA17 LEU 671 H 0.46 0.16 0.16 -0.55 8.37 8.60 1k2nA17 LEU 671 HA -0.36 0.15 0.65 -0.75 4.35 4.03 1k2nA17 LEU 671 HB2 -0.11 -0.03 0.14 -0.04 1.64 1.59 1k2nA17 LEU 671 HB3 -0.31 0.06 -0.12 -0.04 1.64 1.22 1k2nA17 LEU 671 HG -2.07 0.00 -0.04 -0.04 1.64 -0.51 1k2nA17 LEU 671 HD13 -0.29 -0.03 -0.06 -0.04 0.93 0.50 1k2nA17 LEU 671 HD23 -1.25 -0.02 -0.06 -0.04 0.89 -0.48 1k2nA17 LEU 672 H -0.23 0.60 0.41 -0.55 8.37 8.61 1k2nA17 LEU 672 HA -0.16 0.11 0.93 -0.75 4.35 4.48 1k2nA17 LEU 672 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.67 1k2nA17 LEU 672 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.50 1k2nA17 LEU 672 HG 0.13 -0.02 -0.13 -0.04 1.64 1.59 1k2nA17 LEU 672 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 1k2nA17 LEU 672 HD23 -0.02 0.01 -0.30 -0.04 0.89 0.54 1k2nA17 GLN 673 H -0.14 0.12 0.12 -0.55 8.47 8.02 1k2nA17 GLN 673 HA -0.10 0.01 0.46 -0.75 4.36 3.98 1k2nA17 GLN 673 HB2 -0.10 0.08 -0.22 -0.04 2.15 1.87 1k2nA17 GLN 673 HB3 -0.10 -0.16 -0.17 -0.04 2.02 1.56 1k2nA17 GLN 673 HG2 -0.15 0.23 -0.11 -0.04 2.40 2.32 1k2nA17 GLN 673 HG3 -0.16 -0.03 0.01 -0.04 2.39 2.17 1k2nA17 GLN 673 HE21 -0.13 -0.05 -0.22 -0.04 6.97 6.53 1k2nA17 GLN 673 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.60 1k2nA17 ASP 674 H -0.11 0.05 -0.11 -0.55 8.40 7.68 1k2nA17 ASP 674 HA -0.12 -0.17 0.34 -0.75 4.63 3.93 1k2nA17 ASP 674 HB2 -0.13 0.01 0.11 -0.04 2.71 2.66 1k2nA17 ASP 674 HB3 -0.10 0.01 0.13 -0.04 2.70 2.70 1k2nA17 GLY 675 H -0.08 0.18 0.37 -0.55 8.43 8.35 1k2nA17 GLY 675 HA2 -0.06 0.06 0.40 -0.51 4.01 3.91 1k2nA17 GLY 675 HA3 -0.06 0.10 0.84 -0.51 4.01 4.38 1k2nA17 ASP 676 H -0.07 0.12 0.31 -0.55 8.40 8.20 1k2nA17 ASP 676 HA -0.07 0.12 0.75 -0.75 4.63 4.68 1k2nA17 ASP 676 HB2 -0.10 0.02 0.19 -0.04 2.71 2.77 1k2nA17 ASP 676 HB3 -0.08 -0.10 0.20 -0.04 2.70 2.67 1k2nA17 GLU 677 H -0.05 0.25 0.20 -0.55 8.60 8.45 1k2nA17 GLU 677 HA -0.03 0.33 1.06 -0.75 4.29 4.89 1k2nA17 GLU 677 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 1k2nA17 GLU 677 HB3 -0.04 -0.02 0.15 -0.04 1.99 2.04 1k2nA17 GLU 677 HG2 -0.01 0.14 -0.28 -0.04 2.34 2.15 1k2nA17 GLU 677 HG3 -0.01 -0.03 -0.16 -0.04 2.34 2.10 1k2nA17 ILE 678 H -0.09 0.50 0.29 -0.55 8.25 8.40 1k2nA17 ILE 678 HA -0.10 0.11 1.00 -0.75 4.18 4.44 1k2nA17 ILE 678 HB -0.52 0.05 -0.18 -0.04 1.89 1.19 1k2nA17 ILE 678 HG12 -0.17 0.10 0.11 -0.04 1.49 1.49 1k2nA17 ILE 678 HG13 -0.31 -0.12 -0.04 -0.04 1.21 0.70 1k2nA17 ILE 678 HG23 -0.48 0.01 -0.21 -0.04 0.93 0.22 1k2nA17 ILE 678 HD13 -0.39 0.00 -0.14 -0.04 0.88 0.31 1k2nA17 LYS 679 H 0.02 0.97 0.39 -0.55 8.42 9.24 1k2nA17 LYS 679 HA -0.02 0.16 0.94 -0.75 4.32 4.64 1k2nA17 LYS 679 HB2 0.23 0.01 0.28 -0.04 1.87 2.35 1k2nA17 LYS 679 HB3 0.17 0.01 0.01 -0.04 1.79 1.94 1k2nA17 LYS 679 HG2 -0.02 -0.08 -0.05 -0.04 1.46 1.27 1k2nA17 LYS 679 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.38 1k2nA17 LYS 679 HD2 -0.12 -0.03 -0.05 -0.04 1.69 1.45 1k2nA17 LYS 679 HD3 -0.04 0.13 -0.07 -0.04 1.68 1.66 1k2nA17 LYS 679 HE2 -0.10 -0.02 -0.19 -0.04 2.99 2.63 1k2nA17 LYS 679 HE3 -0.11 -0.01 -0.11 -0.04 2.99 2.72 1k2nA17 ILE 680 H -0.06 0.21 -0.11 -0.55 8.25 7.74 1k2nA17 ILE 680 HA 0.14 0.07 0.46 -0.75 4.18 4.10 1k2nA17 ILE 680 HB -0.25 -0.04 -0.07 -0.04 1.89 1.49 1k2nA17 ILE 680 HG12 0.31 0.00 -0.12 -0.04 1.49 1.63 1k2nA17 ILE 680 HG13 -0.10 0.01 -0.18 -0.04 1.21 0.89 1k2nA17 ILE 680 HG23 0.25 -0.01 -0.29 -0.04 0.93 0.84 1k2nA17 ILE 680 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.80 1k2nA17 ILE 681 H 0.19 0.16 -0.01 -0.55 8.25 8.04 1k2nA17 ILE 681 HA 0.36 0.30 0.55 -0.75 4.18 4.64 1k2nA17 ILE 681 HB 0.28 -0.07 -0.41 -0.04 1.89 1.65 1k2nA17 ILE 681 HG12 0.27 0.04 -0.12 -0.04 1.49 1.64 1k2nA17 ILE 681 HG13 0.29 0.15 0.02 -0.04 1.21 1.63 1k2nA17 ILE 681 HG23 0.38 -0.03 -0.23 -0.04 0.93 1.01 1k2nA17 ILE 681 HD13 0.12 -0.02 -0.18 -0.04 0.88 0.76 1k2nA17 TRP 682 H 0.42 0.33 0.11 -0.55 7.97 8.28 1k2nA17 TRP 682 HA 0.09 0.32 1.07 -0.75 4.62 5.35 1k2nA17 TRP 682 HB2 0.00 0.01 -0.09 -0.04 3.23 3.12 1k2nA17 TRP 682 HB3 -0.05 0.03 0.05 -0.04 3.23 3.21 1k2nA17 TRP 682 HD1 0.02 -0.01 -0.23 -0.04 7.22 6.97 1k2nA17 TRP 682 HE1 -0.02 0.03 -0.25 -0.04 10.20 9.92 1k2nA17 TRP 682 HE3 -0.74 0.02 -0.08 -0.04 7.59 6.74 1k2nA17 TRP 682 HZ2 -0.05 0.00 -0.06 -0.04 7.44 7.29 1k2nA17 TRP 682 HZ3 -0.30 0.02 -0.07 -0.04 7.13 6.74 1k2nA17 TRP 682 HH2 -0.09 0.01 -0.04 -0.04 7.19 7.02 1k2nA17 ASP 683 H 0.48 0.58 0.03 -0.55 8.40 8.94 1k2nA17 ASP 683 HA -0.17 0.19 0.99 -0.75 4.63 4.89 1k2nA17 ASP 683 HB2 0.20 0.14 -0.03 -0.04 2.71 2.97 1k2nA17 ASP 683 HB3 0.15 -0.33 0.06 -0.04 2.70 2.54 1k2nA17 LYS 684 H -0.34 0.24 0.11 -0.55 8.42 7.87 1k2nA17 LYS 684 HA 0.18 0.17 0.44 -0.75 4.32 4.35 1k2nA17 LYS 684 HB2 -0.27 0.06 0.08 -0.04 1.87 1.69 1k2nA17 LYS 684 HB3 -0.15 -0.05 0.13 -0.04 1.79 1.68 1k2nA17 LYS 684 HG2 0.08 0.04 0.01 -0.04 1.46 1.55 1k2nA17 LYS 684 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 1k2nA17 LYS 684 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1k2nA17 LYS 684 HD3 -0.01 -0.02 -0.34 -0.04 1.68 1.26 1k2nA17 LYS 684 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 1k2nA17 LYS 684 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1k2nA17 ASN 685 H -0.04 0.05 0.01 -0.55 8.53 8.01 1k2nA17 ASN 685 HA 0.02 0.18 0.51 -0.75 4.76 4.72 1k2nA17 ASN 685 HB2 -0.02 -0.07 0.12 -0.04 2.88 2.87 1k2nA17 ASN 685 HB3 0.00 0.07 -0.05 -0.04 2.79 2.77 1k2nA17 ASN 685 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 1k2nA17 ASN 685 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1k2nA17 ASN 686 H 0.04 -0.05 -0.20 -0.55 8.53 7.77 1k2nA17 ASN 686 HA 0.07 0.23 0.62 -0.75 4.76 4.92 1k2nA17 ASN 686 HB2 0.02 -0.00 0.03 -0.04 2.88 2.89 1k2nA17 ASN 686 HB3 0.11 -0.10 0.01 -0.04 2.79 2.77 1k2nA17 ASN 686 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 1k2nA17 ASN 686 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1k2nA17 LYS 687 H 0.13 0.06 -0.62 -0.55 8.42 7.44 1k2nA17 LYS 687 HA 0.20 0.11 0.30 -0.75 4.32 4.17 1k2nA17 LYS 687 HB2 0.10 0.02 -0.54 -0.04 1.87 1.41 1k2nA17 LYS 687 HB3 0.10 -0.02 0.18 -0.04 1.79 2.01 1k2nA17 LYS 687 HG2 0.07 -0.04 0.05 -0.04 1.46 1.51 1k2nA17 LYS 687 HG3 0.12 0.03 0.06 -0.04 1.46 1.63 1k2nA17 LYS 687 HD2 0.07 -0.01 0.00 -0.04 1.69 1.71 1k2nA17 LYS 687 HD3 0.07 0.05 -0.12 -0.04 1.68 1.64 1k2nA17 LYS 687 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1k2nA17 LYS 687 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1k2nA17 PHE 688 H 0.30 -0.10 -0.54 -0.55 8.34 7.45 1k2nA17 PHE 688 HA 0.09 0.14 0.53 -0.75 4.62 4.63 1k2nA17 PHE 688 HB2 0.07 -0.02 -0.02 -0.04 3.15 3.14 1k2nA17 PHE 688 HB3 0.10 -0.08 -0.01 -0.04 3.06 3.04 1k2nA17 PHE 688 HD2 0.07 0.04 -0.13 -0.04 7.28 7.21 1k2nA17 PHE 688 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 1k2nA17 PHE 688 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 1k2nA17 VAL 689 H -0.11 0.31 0.28 -0.55 8.24 8.17 1k2nA17 VAL 689 HA 0.17 0.27 1.19 -0.75 4.13 5.00 1k2nA17 VAL 689 HB 0.04 0.02 -0.10 -0.04 2.12 2.04 1k2nA17 VAL 689 HG13 -0.06 -0.03 0.10 -0.04 0.97 0.94 1k2nA17 VAL 689 HG23 -0.16 -0.02 -0.04 -0.04 0.95 0.70 1k2nA17 ILE 690 H 0.11 0.80 0.40 -0.55 8.25 9.01 1k2nA17 ILE 690 HA 0.02 0.11 1.03 -0.75 4.18 4.59 1k2nA17 ILE 690 HB 0.12 -0.10 0.08 -0.04 1.89 1.95 1k2nA17 ILE 690 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.33 1k2nA17 ILE 690 HG13 -0.01 0.03 -0.34 -0.04 1.21 0.84 1k2nA17 ILE 690 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.88 1k2nA17 ILE 690 HD13 0.15 0.00 -0.14 -0.04 0.88 0.85 1k2nA17 GLY 691 H 0.10 0.23 0.18 -0.55 8.43 8.40 1k2nA17 GLY 691 HA2 -0.22 0.11 0.66 -0.51 4.01 4.06 1k2nA17 GLY 691 HA3 -0.03 0.12 0.33 -0.51 4.01 3.92 1k2nA17 PHE 692 H -0.16 0.48 0.26 -0.55 8.34 8.37 1k2nA17 PHE 692 HA -0.00 0.15 0.74 -0.75 4.62 4.76 1k2nA17 PHE 692 HB2 0.00 -0.01 -0.11 -0.04 3.15 2.99 1k2nA17 PHE 692 HB3 0.01 -0.03 -0.38 -0.04 3.06 2.62 1k2nA17 PHE 692 HD2 0.06 0.10 -0.47 -0.04 7.28 6.92 1k2nA17 PHE 692 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.29 1k2nA17 PHE 692 HZ 0.11 -0.00 -0.16 -0.04 7.32 7.23 1k2nA17 LYS 693 H 0.11 0.39 -0.02 -0.55 8.42 8.35 1k2nA17 LYS 693 HA 0.01 0.14 0.80 -0.75 4.32 4.51 1k2nA17 LYS 693 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1k2nA17 LYS 693 HB3 0.00 0.02 0.19 -0.04 1.79 1.96 1k2nA17 LYS 693 HG2 -0.02 0.00 -0.11 -0.04 1.46 1.29 1k2nA17 LYS 693 HG3 -0.03 0.04 -0.27 -0.04 1.46 1.16 1k2nA17 LYS 693 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 1k2nA17 LYS 693 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 1k2nA17 LYS 693 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.82 1k2nA17 LYS 693 HE3 -0.04 0.02 -0.22 -0.04 2.99 2.72 1k2nA17 VAL 694 H -0.02 0.71 0.13 -0.55 8.24 8.51 1k2nA17 VAL 694 HA -0.02 0.17 0.61 -0.75 4.13 4.14 1k2nA17 VAL 694 HB -0.05 0.22 0.39 -0.04 2.12 2.63 1k2nA17 VAL 694 HG13 -0.06 0.02 -0.27 -0.04 0.97 0.62 1k2nA17 VAL 694 HG23 -0.01 -0.04 -0.10 -0.04 0.95 0.77 1k2nA17 GLU 695 H -0.06 0.65 0.33 -0.55 8.60 8.98 1k2nA17 GLU 695 HA -0.09 0.03 0.96 -0.75 4.29 4.44 1k2nA17 GLU 695 HB2 -0.06 0.09 -0.11 -0.04 2.09 1.97 1k2nA17 GLU 695 HB3 -0.08 -0.06 0.15 -0.04 1.99 1.96 1k2nA17 GLU 695 HG2 -0.08 0.00 -0.12 -0.04 2.34 2.10 1k2nA17 GLU 695 HG3 -0.08 -0.01 -0.00 -0.04 2.34 2.20 1k2nA17 ILE 696 H -0.16 0.09 0.08 -0.55 8.25 7.71 1k2nA17 ILE 696 HA -0.42 0.16 0.80 -0.75 4.18 3.97 1k2nA17 ILE 696 HB -0.25 -0.01 0.17 -0.04 1.89 1.75 1k2nA17 ILE 696 HG12 -0.30 0.04 -0.06 -0.04 1.49 1.13 1k2nA17 ILE 696 HG13 -0.18 -0.17 -0.09 -0.04 1.21 0.73 1k2nA17 ILE 696 HG23 -0.79 -0.00 -0.12 -0.04 0.93 -0.03 1k2nA17 ILE 696 HD13 -0.12 0.02 -0.10 -0.04 0.88 0.63 1k2nA17 ASN 697 H -0.26 0.34 0.34 -0.55 8.53 8.40 1k2nA17 ASN 697 HA -0.13 0.13 0.64 -0.75 4.76 4.65 1k2nA17 ASN 697 HB2 -0.11 -0.04 0.06 -0.04 2.88 2.75 1k2nA17 ASN 697 HB3 -0.08 -0.01 -0.04 -0.04 2.79 2.62 1k2nA17 ASN 697 HD21 -0.12 -0.06 -0.42 -0.04 7.03 6.39 1k2nA17 ASN 697 HD22 -0.08 0.00 -0.12 -0.04 7.74 7.50 1k2nA17 ASP 698 H -0.24 0.22 0.24 -0.55 8.40 8.08 1k2nA17 ASP 698 HA -0.07 0.21 0.96 -0.75 4.63 4.98 1k2nA17 ASP 698 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 1k2nA17 ASP 698 HB3 0.06 -0.02 0.27 -0.04 2.70 2.96 1k2nA17 THR 699 H -0.01 0.24 0.10 -0.55 8.28 8.06 1k2nA17 THR 699 HA 0.17 0.17 0.95 -0.75 4.39 4.93 1k2nA17 THR 699 HB 0.03 -0.03 0.01 -0.04 4.32 4.29 1k2nA17 THR 699 HG23 -0.10 0.06 -0.11 -0.04 1.22 1.03 1k2nA17 THR 700 H 0.44 0.23 -0.06 -0.55 8.28 8.35 1k2nA17 THR 700 HA 0.08 0.10 0.42 -0.75 4.39 4.23 1k2nA17 THR 700 HB 0.00 0.08 0.04 -0.04 4.32 4.40 1k2nA17 THR 700 HG23 0.09 -0.00 -0.08 -0.04 1.22 1.18 1k2nA17 GLY 701 H 0.05 0.58 0.30 -0.55 8.43 8.81 1k2nA17 GLY 701 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 1k2nA17 GLY 701 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 1k2nA17 LEU 702 H 0.07 0.09 -0.38 -0.55 8.37 7.60 1k2nA17 LEU 702 HA 0.13 0.05 0.68 -0.75 4.35 4.47 1k2nA17 LEU 702 HB2 0.09 0.04 -0.13 -0.04 1.64 1.60 1k2nA17 LEU 702 HB3 0.14 -0.32 -0.19 -0.04 1.64 1.24 1k2nA17 LEU 702 HG 0.40 -0.04 -0.06 -0.04 1.64 1.90 1k2nA17 LEU 702 HD13 0.21 0.01 -0.08 -0.04 0.93 1.03 1k2nA17 LEU 702 HD23 0.05 0.01 -0.33 -0.04 0.89 0.58 1k2nA17 PHE 703 H 0.40 0.19 0.19 -0.55 8.34 8.57 1k2nA17 PHE 703 HA -0.06 0.22 0.35 -0.75 4.62 4.38 1k2nA17 PHE 703 HB2 -0.16 0.02 0.10 -0.04 3.15 3.07 1k2nA17 PHE 703 HB3 -0.16 0.02 0.12 -0.04 3.06 3.00 1k2nA17 PHE 703 HD2 -0.23 0.03 0.01 -0.04 7.28 7.04 1k2nA17 PHE 703 HE2 -0.20 0.15 -0.07 -0.04 7.38 7.21 1k2nA17 PHE 703 HZ -0.19 -0.28 -0.04 -0.04 7.32 6.77 1k2nA17 ASN 704 H -0.25 -0.14 -0.62 -0.55 8.53 6.98 1k2nA17 ASN 704 HA -0.32 0.25 0.54 -0.75 4.76 4.48 1k2nA17 ASN 704 HB2 -0.68 0.23 -0.03 -0.04 2.88 2.35 1k2nA17 ASN 704 HB3 -1.66 -0.24 -0.05 -0.04 2.79 0.80 1k2nA17 ASN 704 HD21 -0.20 0.01 -0.06 -0.04 7.03 6.74 1k2nA17 ASN 704 HD22 -0.25 0.12 0.04 -0.04 7.74 7.61 1k2nA17 GLU 705 H -0.38 -0.04 0.12 -0.55 8.60 7.75 1k2nA17 GLU 705 HA -0.00 0.07 0.34 -0.75 4.29 3.95 1k2nA17 GLU 705 HB2 -0.14 -0.04 0.07 -0.04 2.09 1.94 1k2nA17 GLU 705 HB3 -0.13 0.29 0.39 -0.04 1.99 2.50 1k2nA17 GLU 705 HG2 -0.20 0.14 -0.68 -0.04 2.34 1.56 1k2nA17 GLU 705 HG3 -0.17 -0.25 -0.15 -0.04 2.34 1.72 1k2nA17 GLY 706 H -0.15 -0.12 0.22 -0.55 8.43 7.83 1k2nA17 GLY 706 HA2 0.11 -0.05 0.38 -0.51 4.01 3.95 1k2nA17 GLY 706 HA3 -0.03 0.56 1.06 -0.51 4.01 5.10 1k2nA17 LEU 707 H -0.12 -0.06 0.13 -0.55 8.37 7.77 1k2nA17 LEU 707 HA -0.08 0.21 0.60 -0.75 4.35 4.33 1k2nA17 LEU 707 HB2 -0.16 -0.03 0.04 -0.04 1.64 1.44 1k2nA17 LEU 707 HB3 -0.07 0.06 0.11 -0.04 1.64 1.70 1k2nA17 LEU 707 HG -0.11 -0.16 -0.09 -0.04 1.64 1.24 1k2nA17 LEU 707 HD13 -0.12 0.03 -0.03 -0.04 0.93 0.78 1k2nA17 LEU 707 HD23 -0.07 0.03 -0.01 -0.04 0.89 0.79 1k2nA17 GLY 708 H 0.18 -0.03 -0.48 -0.55 8.43 7.56 1k2nA17 GLY 708 HA2 0.09 0.02 0.28 -0.51 4.01 3.89 1k2nA17 GLY 708 HA3 0.06 0.10 0.39 -0.51 4.01 4.05 1k2nA17 MET 709 H 0.06 0.56 0.35 -0.55 8.47 8.89 1k2nA17 MET 709 HA 0.06 0.08 0.30 -0.75 4.52 4.20 1k2nA17 MET 709 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 1k2nA17 MET 709 HB3 -0.00 -0.05 -0.18 -0.04 2.03 1.76 1k2nA17 MET 709 HG2 0.21 0.32 -0.17 -0.04 2.63 2.95 1k2nA17 MET 709 HG3 0.06 -0.00 0.01 -0.04 2.56 2.59 1k2nA17 MET 709 HE3 -0.14 -0.03 -0.46 -0.04 2.10 1.43 1k2nA17 LEU 710 H 0.13 -0.08 -0.63 -0.55 8.37 7.24 1k2nA17 LEU 710 HA 0.15 0.20 0.71 -0.75 4.35 4.65 1k2nA17 LEU 710 HB2 0.15 -0.13 0.13 -0.04 1.64 1.75 1k2nA17 LEU 710 HB3 0.25 0.11 -0.05 -0.04 1.64 1.90 1k2nA17 LEU 710 HG 0.14 0.22 -0.31 -0.04 1.64 1.65 1k2nA17 LEU 710 HD13 0.13 -0.04 0.02 -0.04 0.93 1.01 1k2nA17 LEU 710 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.99 1k2nA17 GLN 711 H 0.09 0.06 0.07 -0.55 8.47 8.15 1k2nA17 GLN 711 HA 0.06 0.10 0.33 -0.75 4.36 4.10 1k2nA17 GLN 711 HB2 0.06 -0.05 0.19 -0.04 2.15 2.31 1k2nA17 GLN 711 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1k2nA17 GLN 711 HG2 0.05 -0.01 0.06 -0.04 2.40 2.46 1k2nA17 GLN 711 HG3 0.04 -0.00 0.04 -0.04 2.39 2.43 1k2nA17 GLN 711 HE21 0.04 -0.02 -0.07 -0.04 6.97 6.88 1k2nA17 GLN 711 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1k2nA17 GLU 712 H 0.08 0.01 -0.04 -0.55 8.60 8.11 1k2nA17 GLU 712 HA 0.07 0.10 0.44 -0.75 4.29 4.14 1k2nA17 GLU 712 HB2 0.11 -0.07 0.02 -0.04 2.09 2.11 1k2nA17 GLU 712 HB3 0.09 0.07 -0.15 -0.04 1.99 1.96 1k2nA17 GLU 712 HG2 0.05 0.03 -0.04 -0.04 2.34 2.35 1k2nA17 GLU 712 HG3 0.06 -0.04 0.01 -0.04 2.34 2.33 1k2nA17 GLN 713 H 0.07 0.16 0.09 -0.55 8.47 8.25 1k2nA17 GLN 713 HA 0.09 0.05 0.56 -0.75 4.36 4.31 1k2nA17 GLN 713 HB2 0.06 0.03 0.15 -0.04 2.15 2.35 1k2nA17 GLN 713 HB3 0.07 0.03 0.17 -0.04 2.02 2.24 1k2nA17 GLN 713 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.38 1k2nA17 GLN 713 HG3 0.05 0.04 0.01 -0.04 2.39 2.45 1k2nA17 GLN 713 HE21 0.05 0.00 -0.04 -0.04 6.97 6.94 1k2nA17 GLN 713 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 1k2nA17 ARG 714 H 0.15 0.16 0.13 -0.55 8.46 8.34 1k2nA17 ARG 714 HA 0.35 -0.05 0.36 -0.75 4.34 4.24 1k2nA17 ARG 714 HB2 0.16 0.07 -0.28 -0.04 1.90 1.81 1k2nA17 ARG 714 HB3 0.42 0.01 0.10 -0.04 1.80 2.29 1k2nA17 ARG 714 HG2 0.04 -0.04 0.02 -0.04 1.67 1.66 1k2nA17 ARG 714 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1k2nA17 ARG 714 HD2 -0.31 -0.02 0.03 -0.04 3.22 2.88 1k2nA17 ARG 714 HD3 -0.24 -0.00 -0.03 -0.04 3.22 2.90 1k2nA17 VAL 715 H 0.46 0.09 0.01 -0.55 8.24 8.25 1k2nA17 VAL 715 HA -0.02 0.23 0.91 -0.75 4.13 4.50 1k2nA17 VAL 715 HB 0.02 0.10 -0.05 -0.04 2.12 2.15 1k2nA17 VAL 715 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 1k2nA17 VAL 715 HG23 0.15 -0.03 -0.13 -0.04 0.95 0.90 1k2nA17 VAL 716 H -0.23 0.15 0.17 -0.55 8.24 7.77 1k2nA17 VAL 716 HA -0.57 0.09 0.71 -0.75 4.13 3.62 1k2nA17 VAL 716 HB -0.17 -0.05 0.19 -0.04 2.12 2.05 1k2nA17 VAL 716 HG13 -0.12 0.07 0.04 -0.04 0.97 0.91 1k2nA17 VAL 716 HG23 -0.46 0.08 0.05 -0.04 0.95 0.58 1k2nA17 LEU 717 H -0.01 0.82 0.51 -0.55 8.37 9.15 1k2nA17 LEU 717 HA -0.05 0.14 0.86 -0.75 4.35 4.55 1k2nA17 LEU 717 HB2 -0.02 0.14 0.08 -0.04 1.64 1.80 1k2nA17 LEU 717 HB3 -0.15 0.02 0.05 -0.04 1.64 1.52 1k2nA17 LEU 717 HG -0.02 0.03 -0.12 -0.04 1.64 1.49 1k2nA17 LEU 717 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1k2nA17 LEU 717 HD23 -0.20 -0.02 0.02 -0.04 0.89 0.65 1k2nA17 LYS 718 H -0.08 0.13 0.19 -0.55 8.42 8.10 1k2nA17 LYS 718 HA -0.05 0.22 1.03 -0.75 4.32 4.77 1k2nA17 LYS 718 HB2 -0.05 -0.06 0.13 -0.04 1.87 1.84 1k2nA17 LYS 718 HB3 -0.05 0.06 -0.03 -0.04 1.79 1.73 1k2nA17 LYS 718 HG2 -0.03 0.11 0.12 -0.04 1.46 1.62 1k2nA17 LYS 718 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.34 1k2nA17 LYS 718 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 1k2nA17 LYS 718 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 1k2nA17 LYS 718 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1k2nA17 LYS 718 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1k2nA17 GLN 719 H -0.04 0.87 0.33 -0.55 8.47 9.09 1k2nA17 GLN 719 HA -0.07 0.02 0.57 -0.75 4.36 4.13 1k2nA17 GLN 719 HB2 -0.02 -0.02 -0.51 -0.04 2.15 1.56 1k2nA17 GLN 719 HB3 -0.02 0.05 -0.00 -0.04 2.02 2.01 1k2nA17 GLN 719 HG2 -0.03 -0.00 -0.02 -0.04 2.40 2.31 1k2nA17 GLN 719 HG3 -0.05 -0.03 -0.07 -0.04 2.39 2.20 1k2nA17 GLN 719 HE21 0.17 0.05 -0.24 -0.04 6.97 6.92 1k2nA17 GLN 719 HE22 0.07 -0.10 -0.23 -0.04 7.69 7.39 1k2nA17 THR 720 H -0.07 0.04 0.16 -0.55 8.28 7.86 1k2nA17 THR 720 HA -0.04 0.34 0.90 -0.75 4.39 4.83 1k2nA17 THR 720 HB -0.05 -0.05 0.19 -0.04 4.32 4.37 1k2nA17 THR 720 HG23 -0.07 0.05 -0.29 -0.04 1.22 0.88 1k2nA17 ALA 721 H -0.04 0.25 0.15 -0.55 8.40 8.22 1k2nA17 ALA 721 HA -0.02 0.11 0.34 -0.75 4.34 4.01 1k2nA17 ALA 721 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1k2nA17 GLU 722 H -0.07 0.03 -0.40 -0.55 8.60 7.62 1k2nA17 GLU 722 HA -0.08 0.14 0.35 -0.75 4.29 3.93 1k2nA17 GLU 722 HB2 -0.12 -0.10 0.05 -0.04 2.09 1.88 1k2nA17 GLU 722 HB3 -0.17 0.09 -0.05 -0.04 1.99 1.81 1k2nA17 GLU 722 HG2 -0.08 0.08 0.01 -0.04 2.34 2.31 1k2nA17 GLU 722 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 1k2nA17 GLU 723 H -0.12 0.10 -0.14 -0.55 8.60 7.89 1k2nA17 GLU 723 HA -0.30 0.12 0.45 -0.75 4.29 3.80 1k2nA17 GLU 723 HB2 -0.09 -0.05 0.12 -0.04 2.09 2.03 1k2nA17 GLU 723 HB3 -0.05 0.05 -0.12 -0.04 1.99 1.83 1k2nA17 GLU 723 HG2 -0.14 0.03 -0.08 -0.04 2.34 2.11 1k2nA17 GLU 723 HG3 -0.43 0.03 -0.06 -0.04 2.34 1.84 1k2nA17 LYS 724 H -0.01 0.46 -0.08 -0.55 8.42 8.24 1k2nA17 LYS 724 HA 0.11 0.04 0.29 -0.75 4.32 4.00 1k2nA17 LYS 724 HB2 0.01 0.02 -0.04 -0.04 1.87 1.83 1k2nA17 LYS 724 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 1k2nA17 LYS 724 HG2 0.02 0.01 -0.05 -0.04 1.46 1.41 1k2nA17 LYS 724 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 1k2nA17 LYS 724 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 1k2nA17 LYS 724 HD3 0.00 0.02 -0.06 -0.04 1.68 1.59 1k2nA17 LYS 724 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1k2nA17 LYS 724 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1k2nA17 ASP 725 H -0.00 0.48 -0.50 -0.55 8.40 7.83 1k2nA17 ASP 725 HA 0.02 0.02 0.44 -0.75 4.63 4.35 1k2nA17 ASP 725 HB2 -0.03 0.15 0.18 -0.04 2.71 2.97 1k2nA17 ASP 725 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 1k2nA17 LEU 726 H 0.02 0.34 -0.18 -0.55 8.37 8.01 1k2nA17 LEU 726 HA 0.09 0.06 0.39 -0.75 4.35 4.14 1k2nA17 LEU 726 HB2 0.16 0.04 0.12 -0.04 1.64 1.92 1k2nA17 LEU 726 HB3 0.12 0.02 0.08 -0.04 1.64 1.82 1k2nA17 LEU 726 HG -0.14 0.25 0.21 -0.04 1.64 1.92 1k2nA17 LEU 726 HD13 -0.61 -0.04 -0.01 -0.04 0.93 0.22 1k2nA17 LEU 726 HD23 -0.14 -0.01 0.02 -0.04 0.89 0.72 1k2nA17 VAL 727 H 0.33 0.32 -0.27 -0.55 8.24 8.08 1k2nA17 VAL 727 HA 0.27 0.12 0.54 -0.75 4.13 4.30 1k2nA17 VAL 727 HB 0.01 -0.04 -0.02 -0.04 2.12 2.03 1k2nA17 VAL 727 HG13 0.11 0.04 -0.07 -0.04 0.97 1.00 1k2nA17 VAL 727 HG23 -0.16 -0.01 -0.01 -0.04 0.95 0.72 1k2nA17 LYS 728 H 0.09 0.23 -0.45 -0.55 8.42 7.73 1k2nA17 LYS 728 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 1k2nA17 LYS 728 HB2 0.02 0.08 0.16 -0.04 1.87 2.10 1k2nA17 LYS 728 HB3 0.02 0.19 0.14 -0.04 1.79 2.10 1k2nA17 LYS 728 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 1k2nA17 LYS 728 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.40 1k2nA17 LYS 728 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 1k2nA17 LYS 728 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1k2nA17 LYS 728 HE2 -0.00 0.04 -0.09 -0.04 2.99 2.89 1k2nA17 LYS 728 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1k2nA17 LYS 729 H 0.02 0.25 -0.64 -0.55 8.42 7.50 1k2nA17 LYS 729 HA -0.03 0.18 0.81 -0.75 4.32 4.53 1k2nA17 LYS 729 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 1k2nA17 LYS 729 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 1k2nA17 LYS 729 HG2 -0.00 0.03 -0.18 -0.04 1.46 1.26 1k2nA17 LYS 729 HG3 0.01 0.07 -0.08 -0.04 1.46 1.42 1k2nA17 LYS 729 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1k2nA17 LYS 729 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1k2nA17 LYS 729 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1k2nA17 LYS 729 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1k2nA17 LEU 730 H -0.09 0.57 -0.47 -0.55 8.37 7.83 1k2nA17 LEU 730 HA -0.30 0.15 0.34 -0.75 4.35 3.78 1k2nA17 LEU 730 HB2 -0.52 -0.04 0.08 -0.04 1.64 1.11 1k2nA17 LEU 730 HB3 -0.22 0.15 0.10 -0.04 1.64 1.63 1k2nA17 LEU 730 HG -0.48 0.05 -0.07 -0.04 1.64 1.10 1k2nA17 LEU 730 HD13 -0.76 -0.02 -0.10 -0.04 0.93 0.01 1k2nA17 LEU 730 HD23 -0.18 -0.02 -0.07 -0.04 0.89 0.58