============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 2 1.000 14.489 17.678 21.448 -99.200 -91.000 HIS 18 0.900 31.749 6.291 -7.473 -99.200 -91.000 PHE 26 1.000 32.093 -5.948 -3.952 -99.200 -91.000 HIS 43 0.900 30.331 15.735 8.430 -99.200 -91.000 TRP 47 1.040 22.860 15.041 15.019 -99.200 -91.000 TRP6 47 1.020 22.129 12.904 15.724 -99.200 -91.000 PHE 54 1.000 25.892 11.688 23.230 -99.200 -91.000 HIS 58 0.900 31.498 6.332 32.223 -99.200 -91.000 TYR 68 0.840 27.441 -0.805 21.198 -99.200 -91.000 TRP 70 1.040 28.436 4.926 11.317 -99.200 -91.000 TRP6 70 1.020 29.508 3.057 10.355 -99.200 -91.000 PHE 76 1.000 14.599 7.831 10.574 -99.200 -91.000 TRP 80 1.040 14.801 13.930 5.523 -99.200 -91.000 TRP6 80 1.020 12.445 14.034 5.731 -99.200 -91.000 PHE 83 1.000 9.545 12.188 1.341 -99.200 -91.000 TYR 92 0.840 21.004 12.897 -3.164 -99.200 -91.000 PHE 93 1.000 23.986 4.175 -0.541 -99.200 -91.000 PHE 99 1.000 25.007 2.365 -4.714 -99.200 -91.000 TYR 102 0.840 25.234 -1.681 -14.000 -99.200 -91.000 HIS 105 0.900 23.232 -7.378 -10.395 -99.200 -91.000 TYR 110 0.840 18.078 -5.257 -6.451 -99.200 -91.000 HIS 118 0.900 8.668 -1.028 2.268 -99.200 -91.000 PHE 123 1.000 12.069 8.819 6.184 -99.200 -91.000 TRP 125 1.040 4.022 4.644 0.379 -99.200 -91.000 TRP6 125 1.020 5.284 2.658 0.596 -99.200 -91.000 PHE 133 1.000 15.511 13.025 9.021 -99.200 -91.000 PHE 142 1.000 19.848 9.474 23.011 -99.200 -91.000 PHE 155 1.000 23.752 9.797 35.365 -99.200 -91.000 PHE 156 1.000 20.409 4.556 26.310 -99.200 -91.000 TYR 163 0.840 16.992 13.339 22.926 -99.200 -91.000 PHE 185 1.000 4.612 7.510 20.628 -99.200 -91.000 TYR 186 0.840 0.682 0.865 15.913 -99.200 -91.000 HIS 203 0.900 24.832 -3.143 12.664 -99.200 -91.000 PHE 205 1.000 27.514 -6.048 1.745 -99.200 -91.000 PHE 207 1.000 31.992 -10.568 11.214 -99.200 -91.000 HIS 214 0.900 41.754 -9.196 4.904 -99.200 -91.000 PHE 220 1.000 35.746 -2.790 4.837 -99.200 -91.000 TYR 244 0.840 13.381 -4.309 17.589 -99.200 -91.000 PHE 245 1.000 9.419 3.612 20.783 -99.200 -91.000 HIS 246 0.900 4.776 -0.700 18.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnnA1 ILE 672 HA 0.03 -0.02 0.17 -0.75 4.18 3.61 1xnnA1 ILE 672 HB 0.03 0.02 0.07 -0.04 1.89 1.96 1xnnA1 ILE 672 HG12 0.05 -0.03 -0.05 -0.04 1.49 1.42 1xnnA1 ILE 672 HG13 0.07 0.01 -0.53 -0.04 1.21 0.71 1xnnA1 ILE 672 HG23 0.02 0.01 0.04 -0.04 0.93 0.95 1xnnA1 ILE 672 HD13 0.02 0.01 -0.04 -0.04 0.88 0.84 1xnnA1 PHE 673 H 0.18 0.27 0.12 -0.55 8.34 8.36 1xnnA1 PHE 673 HA -0.03 0.11 0.46 -0.75 4.62 4.41 1xnnA1 PHE 673 HB2 -0.06 0.05 0.15 -0.04 3.15 3.24 1xnnA1 PHE 673 HB3 -0.03 -0.06 0.17 -0.04 3.06 3.10 1xnnA1 PHE 673 HD2 -0.07 -0.02 -0.02 -0.04 7.28 7.13 1xnnA1 PHE 673 HE2 -0.20 0.03 -0.02 -0.04 7.38 7.16 1xnnA1 PHE 673 HZ -0.11 0.05 0.00 -0.04 7.32 7.22 1xnnA1 LEU 674 H 0.14 0.16 0.01 -0.55 8.37 8.13 1xnnA1 LEU 674 HA -0.09 0.09 0.39 -0.75 4.35 3.98 1xnnA1 LEU 674 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 1xnnA1 LEU 674 HB3 0.03 0.03 -0.03 -0.04 1.64 1.64 1xnnA1 LEU 674 HG 0.07 0.04 0.02 -0.04 1.64 1.73 1xnnA1 LEU 674 HD13 0.11 0.01 0.00 -0.04 0.93 1.00 1xnnA1 LEU 674 HD23 0.16 -0.01 0.05 -0.04 0.89 1.04 1xnnA1 ASN 675 H 0.01 0.07 -0.44 -0.55 8.53 7.62 1xnnA1 ASN 675 HA 0.00 0.05 0.41 -0.75 4.76 4.46 1xnnA1 ASN 675 HB2 0.01 0.10 0.06 -0.04 2.88 3.01 1xnnA1 ASN 675 HB3 0.00 0.03 -0.03 -0.04 2.79 2.76 1xnnA1 ASN 675 HD21 0.02 -0.00 0.00 -0.04 7.03 7.00 1xnnA1 ASN 675 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1xnnA1 VAL 676 H -0.06 0.45 -0.16 -0.55 8.24 7.93 1xnnA1 VAL 676 HA -0.03 0.02 0.42 -0.75 4.13 3.78 1xnnA1 VAL 676 HB -0.17 0.12 0.23 -0.04 2.12 2.26 1xnnA1 VAL 676 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 1xnnA1 VAL 676 HG23 -0.01 0.05 0.08 -0.04 0.95 1.02 1xnnA1 LEU 677 H -0.21 0.41 -0.12 -0.55 8.37 7.90 1xnnA1 LEU 677 HA -0.03 0.07 0.38 -0.75 4.35 4.02 1xnnA1 LEU 677 HB2 -0.20 0.01 0.13 -0.04 1.64 1.54 1xnnA1 LEU 677 HB3 -0.04 -0.02 -0.09 -0.04 1.64 1.45 1xnnA1 LEU 677 HG -0.01 0.06 -0.06 -0.04 1.64 1.60 1xnnA1 LEU 677 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.64 1xnnA1 LEU 677 HD23 -0.63 -0.01 -0.13 -0.04 0.89 0.08 1xnnA1 GLU 678 H -0.02 0.48 -0.14 -0.55 8.60 8.38 1xnnA1 GLU 678 HA 0.04 0.03 0.46 -0.75 4.29 4.07 1xnnA1 GLU 678 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1xnnA1 GLU 678 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1xnnA1 GLU 678 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.26 1xnnA1 GLU 678 HG3 -0.00 0.43 0.14 -0.04 2.34 2.86 1xnnA1 ALA 679 H 0.01 0.48 -0.18 -0.55 8.40 8.17 1xnnA1 ALA 679 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 1xnnA1 ALA 679 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1xnnA1 ILE 680 H 0.05 0.48 -0.16 -0.55 8.25 8.07 1xnnA1 ILE 680 HA 0.09 0.10 0.65 -0.75 4.18 4.27 1xnnA1 ILE 680 HB 0.10 -0.06 0.10 -0.04 1.89 1.99 1xnnA1 ILE 680 HG12 0.04 0.20 0.09 -0.04 1.49 1.78 1xnnA1 ILE 680 HG13 0.32 0.02 -0.26 -0.04 1.21 1.26 1xnnA1 ILE 680 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 1xnnA1 ILE 680 HD13 -0.31 0.01 -0.16 -0.04 0.88 0.38 1xnnA1 GLU 681 H 0.12 0.23 -0.46 -0.55 8.60 7.94 1xnnA1 GLU 681 HA 0.13 -0.01 0.41 -0.75 4.29 4.07 1xnnA1 GLU 681 HB2 0.09 0.05 0.15 -0.04 2.09 2.34 1xnnA1 GLU 681 HB3 0.07 0.06 0.13 -0.04 1.99 2.21 1xnnA1 GLU 681 HG2 0.08 -0.13 -0.01 -0.04 2.34 2.23 1xnnA1 GLU 681 HG3 0.04 0.25 -0.20 -0.04 2.34 2.39 1xnnA1 PRO 682 HA 0.12 -0.01 0.38 -0.51 4.44 4.42 1xnnA1 PRO 682 HB2 -0.04 0.02 0.00 -0.04 2.28 2.22 1xnnA1 PRO 682 HB3 0.07 -0.06 0.08 -0.04 2.02 2.08 1xnnA1 PRO 682 HG2 -0.19 -0.04 0.02 -0.04 2.03 1.78 1xnnA1 PRO 682 HG3 0.09 0.10 0.10 -0.04 2.03 2.28 1xnnA1 PRO 682 HD2 -0.20 0.02 0.16 -0.04 3.68 3.63 1xnnA1 PRO 682 HD3 -0.14 0.17 0.25 -0.04 3.65 3.89 1xnnA1 GLY 683 H 0.07 0.02 0.10 -0.55 8.43 8.07 1xnnA1 GLY 683 HA2 0.02 0.20 0.70 -0.51 4.01 4.43 1xnnA1 GLY 683 HA3 0.03 -0.04 0.38 -0.51 4.01 3.86 1xnnA1 VAL 684 H 0.00 0.07 0.13 -0.55 8.24 7.90 1xnnA1 VAL 684 HA -0.01 0.10 0.45 -0.75 4.13 3.91 1xnnA1 VAL 684 HB 0.01 -0.03 0.11 -0.04 2.12 2.17 1xnnA1 VAL 684 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1xnnA1 VAL 684 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1xnnA1 VAL 685 H -0.03 0.24 0.15 -0.55 8.24 8.05 1xnnA1 VAL 685 HA -0.08 0.13 0.90 -0.75 4.13 4.33 1xnnA1 VAL 685 HB -0.08 0.01 0.13 -0.04 2.12 2.13 1xnnA1 VAL 685 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.73 1xnnA1 VAL 685 HG23 -0.43 0.07 -0.19 -0.04 0.95 0.36 1xnnA1 CYS 686 H -0.01 0.17 0.08 -0.55 8.50 8.19 1xnnA1 CYS 686 HA -0.00 0.03 0.71 -0.75 4.58 4.57 1xnnA1 CYS 686 HB2 0.01 0.08 0.03 -0.04 2.97 3.06 1xnnA1 CYS 686 HB3 0.01 -0.18 0.09 -0.04 2.97 2.85 1xnnA1 ALA 687 H 0.01 -0.03 0.12 -0.55 8.40 7.95 1xnnA1 ALA 687 HA 0.01 0.26 0.74 -0.75 4.34 4.60 1xnnA1 ALA 687 HB3 0.01 0.03 -0.03 -0.04 1.41 1.37 1xnnA1 GLY 688 H 0.02 -0.04 0.02 -0.55 8.43 7.89 1xnnA1 GLY 688 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1xnnA1 GLY 688 HA3 0.01 0.18 0.52 -0.51 4.01 4.21 1xnnA1 HIS 689 H 0.11 -0.06 -0.10 -0.55 8.41 7.80 1xnnA1 HIS 689 HA -0.02 0.09 0.48 -0.75 4.63 4.42 1xnnA1 HIS 689 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.14 1xnnA1 HIS 689 HB3 -0.02 0.23 0.08 -0.04 3.20 3.45 1xnnA1 HIS 689 HD2 -0.01 0.07 -0.21 -0.04 6.97 6.77 1xnnA1 HIS 689 HE1 -0.03 -0.12 -0.18 -0.04 7.75 7.37 1xnnA1 ASP 690 H -0.42 0.17 0.16 -0.55 8.40 7.76 1xnnA1 ASP 690 HA -0.16 0.11 0.53 -0.75 4.63 4.35 1xnnA1 ASP 690 HB2 -0.21 -0.10 0.26 -0.04 2.71 2.61 1xnnA1 ASP 690 HB3 -0.13 0.05 0.13 -0.04 2.70 2.72 1xnnA1 ASN 691 H -0.10 0.33 0.21 -0.55 8.53 8.43 1xnnA1 ASN 691 HA -0.03 0.15 0.56 -0.75 4.76 4.68 1xnnA1 ASN 691 HB2 0.01 -0.01 0.12 -0.04 2.88 2.95 1xnnA1 ASN 691 HB3 0.03 0.02 0.18 -0.04 2.79 2.98 1xnnA1 ASN 691 HD21 0.18 0.59 0.15 -0.04 7.03 7.91 1xnnA1 ASN 691 HD22 0.06 0.00 0.12 -0.04 7.74 7.88 1xnnA1 ASN 692 H -0.10 -0.06 -0.67 -0.55 8.53 7.16 1xnnA1 ASN 692 HA -0.02 0.16 0.66 -0.75 4.76 4.80 1xnnA1 ASN 692 HB2 -0.03 0.03 0.05 -0.04 2.88 2.88 1xnnA1 ASN 692 HB3 -0.04 -0.03 0.00 -0.04 2.79 2.69 1xnnA1 ASN 692 HD21 -0.07 0.02 0.00 -0.04 7.03 6.94 1xnnA1 ASN 692 HD22 -0.07 -0.06 -0.01 -0.04 7.74 7.56 1xnnA1 GLN 693 H -0.09 0.14 -0.07 -0.55 8.47 7.90 1xnnA1 GLN 693 HA -0.02 0.12 0.49 -0.75 4.36 4.20 1xnnA1 GLN 693 HB2 -0.07 0.10 0.11 -0.04 2.15 2.24 1xnnA1 GLN 693 HB3 -0.01 -0.08 0.08 -0.04 2.02 1.97 1xnnA1 GLN 693 HG2 -0.10 -0.07 0.09 -0.04 2.40 2.28 1xnnA1 GLN 693 HG3 -0.07 -0.03 0.07 -0.04 2.39 2.33 1xnnA1 GLN 693 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1xnnA1 GLN 693 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1xnnA1 PRO 694 HA 0.03 0.14 0.46 -0.51 4.44 4.56 1xnnA1 PRO 694 HB2 0.05 0.05 0.06 -0.04 2.28 2.39 1xnnA1 PRO 694 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1xnnA1 PRO 694 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 1xnnA1 PRO 694 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1xnnA1 PRO 694 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 1xnnA1 PRO 694 HD3 0.00 0.19 0.19 -0.04 3.65 4.00 1xnnA1 ASP 695 H 0.05 -0.02 -0.35 -0.55 8.40 7.54 1xnnA1 ASP 695 HA 0.08 -0.06 0.28 -0.75 4.63 4.17 1xnnA1 ASP 695 HB2 0.20 0.58 0.74 -0.04 2.71 4.18 1xnnA1 ASP 695 HB3 0.05 -0.09 -0.03 -0.04 2.70 2.58 1xnnA1 SER 696 H 0.04 0.25 0.18 -0.55 8.46 8.38 1xnnA1 SER 696 HA 0.06 0.22 0.57 -0.75 4.49 4.59 1xnnA1 SER 696 HB2 0.07 0.06 0.15 -0.04 3.95 4.19 1xnnA1 SER 696 HB3 0.05 0.14 -0.20 -0.04 3.93 3.88 1xnnA1 PHE 697 H 0.19 0.23 0.16 -0.55 8.34 8.37 1xnnA1 PHE 697 HA -0.01 0.15 0.38 -0.75 4.62 4.40 1xnnA1 PHE 697 HB2 -0.00 0.13 0.20 -0.04 3.15 3.44 1xnnA1 PHE 697 HB3 0.01 -0.06 0.20 -0.04 3.06 3.17 1xnnA1 PHE 697 HD2 0.03 0.08 -0.00 -0.04 7.28 7.35 1xnnA1 PHE 697 HE2 0.13 0.13 -0.03 -0.04 7.38 7.57 1xnnA1 PHE 697 HZ 0.07 0.00 -0.04 -0.04 7.32 7.31 1xnnA1 ALA 698 H 0.11 0.11 -0.05 -0.55 8.40 8.03 1xnnA1 ALA 698 HA -0.25 0.13 0.38 -0.75 4.34 3.85 1xnnA1 ALA 698 HB3 0.03 0.08 0.14 -0.04 1.41 1.61 1xnnA1 ALA 699 H -0.01 0.04 -0.19 -0.55 8.40 7.69 1xnnA1 ALA 699 HA -0.01 0.09 0.43 -0.75 4.34 4.10 1xnnA1 ALA 699 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1xnnA1 LEU 700 H -0.05 0.54 -0.10 -0.55 8.37 8.21 1xnnA1 LEU 700 HA -0.10 0.02 0.46 -0.75 4.35 3.98 1xnnA1 LEU 700 HB2 -0.09 0.21 0.14 -0.04 1.64 1.86 1xnnA1 LEU 700 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.54 1xnnA1 LEU 700 HG -0.31 -0.01 -0.04 -0.04 1.64 1.24 1xnnA1 LEU 700 HD13 -0.15 -0.03 -0.03 -0.04 0.93 0.68 1xnnA1 LEU 700 HD23 -0.16 0.00 -0.17 -0.04 0.89 0.51 1xnnA1 LEU 701 H -0.30 0.68 0.05 -0.55 8.37 8.25 1xnnA1 LEU 701 HA -0.19 -0.00 0.47 -0.75 4.35 3.87 1xnnA1 LEU 701 HB2 -0.68 0.20 0.14 -0.04 1.64 1.27 1xnnA1 LEU 701 HB3 -0.34 -0.01 -0.04 -0.04 1.64 1.21 1xnnA1 LEU 701 HG -0.42 0.04 0.01 -0.04 1.64 1.23 1xnnA1 LEU 701 HD13 0.07 -0.02 0.01 -0.04 0.93 0.94 1xnnA1 LEU 701 HD23 -0.21 0.04 0.06 -0.04 0.89 0.75 1xnnA1 SER 702 H -0.16 0.61 -0.16 -0.55 8.46 8.20 1xnnA1 SER 702 HA -0.18 0.10 0.54 -0.75 4.49 4.20 1xnnA1 SER 702 HB2 -0.06 0.05 0.18 -0.04 3.95 4.08 1xnnA1 SER 702 HB3 -0.07 -0.07 0.07 -0.04 3.93 3.82 1xnnA1 SER 703 H -0.04 0.44 -0.20 -0.55 8.46 8.11 1xnnA1 SER 703 HA -0.01 0.08 0.48 -0.75 4.49 4.29 1xnnA1 SER 703 HB2 -0.02 0.16 0.18 -0.04 3.95 4.22 1xnnA1 SER 703 HB3 0.03 -0.12 -0.05 -0.04 3.93 3.75 1xnnA1 LEU 704 H -0.14 0.55 -0.08 -0.55 8.37 8.15 1xnnA1 LEU 704 HA -0.19 0.00 0.42 -0.75 4.35 3.83 1xnnA1 LEU 704 HB2 -0.19 0.09 0.17 -0.04 1.64 1.67 1xnnA1 LEU 704 HB3 -0.22 -0.02 -0.03 -0.04 1.64 1.33 1xnnA1 LEU 704 HG -0.32 0.09 0.01 -0.04 1.64 1.38 1xnnA1 LEU 704 HD13 -0.36 -0.02 -0.09 -0.04 0.93 0.41 1xnnA1 LEU 704 HD23 -1.11 -0.02 -0.03 -0.04 0.89 -0.31 1xnnA1 ASN 705 H -0.16 0.62 -0.17 -0.55 8.53 8.27 1xnnA1 ASN 705 HA -0.05 -0.01 0.45 -0.75 4.76 4.40 1xnnA1 ASN 705 HB2 -0.25 0.14 0.22 -0.04 2.88 2.96 1xnnA1 ASN 705 HB3 -0.26 -0.13 0.12 -0.04 2.79 2.49 1xnnA1 ASN 705 HD21 -1.44 -0.09 -0.13 -0.04 7.03 5.32 1xnnA1 ASN 705 HD22 -1.04 0.50 -0.03 -0.04 7.74 7.13 1xnnA1 GLU 706 H -0.06 0.48 -0.22 -0.55 8.60 8.25 1xnnA1 GLU 706 HA -0.00 -0.05 0.49 -0.75 4.29 3.97 1xnnA1 GLU 706 HB2 -0.02 0.00 0.14 -0.04 2.09 2.18 1xnnA1 GLU 706 HB3 -0.01 0.14 0.22 -0.04 1.99 2.29 1xnnA1 GLU 706 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1xnnA1 GLU 706 HG3 0.01 0.04 -0.19 -0.04 2.34 2.16 1xnnA1 LEU 707 H -0.01 0.67 -0.06 -0.55 8.37 8.42 1xnnA1 LEU 707 HA 0.03 0.05 0.45 -0.75 4.35 4.14 1xnnA1 LEU 707 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.61 1xnnA1 LEU 707 HB3 -0.02 0.09 0.15 -0.04 1.64 1.82 1xnnA1 LEU 707 HG 0.05 -0.00 -0.23 -0.04 1.64 1.42 1xnnA1 LEU 707 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.67 1xnnA1 LEU 707 HD23 0.02 0.03 -0.17 -0.04 0.89 0.74 1xnnA1 GLY 708 H 0.06 0.68 -0.19 -0.55 8.43 8.44 1xnnA1 GLY 708 HA2 0.27 0.01 0.38 -0.51 4.01 4.16 1xnnA1 GLY 708 HA3 0.31 0.07 0.31 -0.51 4.01 4.19 1xnnA1 GLU 709 H 0.10 0.54 -0.18 -0.55 8.60 8.52 1xnnA1 GLU 709 HA 0.00 -0.05 0.45 -0.75 4.29 3.93 1xnnA1 GLU 709 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 1xnnA1 GLU 709 HB3 0.03 0.22 0.20 -0.04 1.99 2.40 1xnnA1 GLU 709 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1xnnA1 GLU 709 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1xnnA1 ARG 710 H 0.08 0.54 -0.13 -0.55 8.46 8.40 1xnnA1 ARG 710 HA 0.11 -0.03 0.43 -0.75 4.34 4.09 1xnnA1 ARG 710 HB2 0.07 0.17 0.20 -0.04 1.90 2.30 1xnnA1 ARG 710 HB3 0.09 -0.05 0.04 -0.04 1.80 1.85 1xnnA1 ARG 710 HG2 0.06 -0.11 0.05 -0.04 1.67 1.63 1xnnA1 ARG 710 HG3 0.05 0.34 0.15 -0.04 1.67 2.17 1xnnA1 ARG 710 HD2 0.03 0.01 0.00 -0.04 3.22 3.23 1xnnA1 ARG 710 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 1xnnA1 GLN 711 H 0.16 0.69 -0.10 -0.55 8.47 8.67 1xnnA1 GLN 711 HA 0.12 0.03 0.43 -0.75 4.36 4.19 1xnnA1 GLN 711 HB2 0.14 0.16 0.11 -0.04 2.15 2.51 1xnnA1 GLN 711 HB3 0.32 0.04 0.04 -0.04 2.02 2.37 1xnnA1 GLN 711 HG2 0.07 -0.01 -0.00 -0.04 2.40 2.42 1xnnA1 GLN 711 HG3 0.10 -0.05 0.01 -0.04 2.39 2.41 1xnnA1 GLN 711 HE21 -0.08 0.05 -0.01 -0.04 6.97 6.89 1xnnA1 GLN 711 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 1xnnA1 LEU 712 H 0.23 0.53 -0.19 -0.55 8.37 8.40 1xnnA1 LEU 712 HA 0.14 0.02 0.42 -0.75 4.35 4.17 1xnnA1 LEU 712 HB2 -0.47 0.06 0.13 -0.04 1.64 1.31 1xnnA1 LEU 712 HB3 -0.13 0.15 0.20 -0.04 1.64 1.82 1xnnA1 LEU 712 HG -0.22 -0.02 -0.22 -0.04 1.64 1.14 1xnnA1 LEU 712 HD13 -0.77 -0.01 -0.00 -0.04 0.93 0.11 1xnnA1 LEU 712 HD23 -0.50 -0.02 -0.09 -0.04 0.89 0.23 1xnnA1 VAL 713 H 0.07 0.50 -0.17 -0.55 8.24 8.08 1xnnA1 VAL 713 HA -0.01 -0.03 0.40 -0.75 4.13 3.74 1xnnA1 VAL 713 HB 0.08 0.25 0.18 -0.04 2.12 2.58 1xnnA1 VAL 713 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.75 1xnnA1 VAL 713 HG23 0.00 0.04 0.07 -0.04 0.95 1.02 1xnnA1 HIS 714 H 0.27 0.39 -0.20 -0.55 8.41 8.33 1xnnA1 HIS 714 HA 0.07 0.02 0.53 -0.75 4.63 4.49 1xnnA1 HIS 714 HB2 0.06 0.11 0.18 -0.04 3.26 3.56 1xnnA1 HIS 714 HB3 0.05 -0.00 0.03 -0.04 3.20 3.24 1xnnA1 HIS 714 HD2 0.05 -0.02 0.03 -0.04 6.97 6.98 1xnnA1 HIS 714 HE1 0.03 -0.05 -0.00 -0.04 7.75 7.68 1xnnA1 VAL 715 H 0.19 0.59 -0.09 -0.55 8.24 8.38 1xnnA1 VAL 715 HA 0.23 0.05 0.48 -0.75 4.13 4.14 1xnnA1 VAL 715 HB 0.23 0.07 0.17 -0.04 2.12 2.54 1xnnA1 VAL 715 HG13 0.28 -0.02 -0.08 -0.04 0.97 1.11 1xnnA1 VAL 715 HG23 0.15 0.07 -0.00 -0.04 0.95 1.12 1xnnA1 VAL 716 H 0.09 0.55 -0.16 -0.55 8.24 8.17 1xnnA1 VAL 716 HA 0.03 0.01 0.43 -0.75 4.13 3.85 1xnnA1 VAL 716 HB 0.01 0.16 0.16 -0.04 2.12 2.41 1xnnA1 VAL 716 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1xnnA1 VAL 716 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1xnnA1 LYS 717 H 0.05 0.41 -0.13 -0.55 8.42 8.19 1xnnA1 LYS 717 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 1xnnA1 LYS 717 HB2 0.04 0.12 0.12 -0.04 1.87 2.11 1xnnA1 LYS 717 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1xnnA1 LYS 717 HG2 -0.03 -0.08 0.03 -0.04 1.46 1.34 1xnnA1 LYS 717 HG3 -0.04 0.25 0.15 -0.04 1.46 1.77 1xnnA1 LYS 717 HD2 -0.19 0.02 0.00 -0.04 1.69 1.48 1xnnA1 LYS 717 HD3 -0.07 -0.03 -0.00 -0.04 1.68 1.54 1xnnA1 LYS 717 HE2 -0.16 0.02 -0.09 -0.04 2.99 2.72 1xnnA1 LYS 717 HE3 -0.18 -0.04 -0.04 -0.04 2.99 2.69 1xnnA1 TRP 718 H 0.26 0.49 -0.19 -0.55 7.97 7.99 1xnnA1 TRP 718 HA -0.04 0.09 0.42 -0.75 4.62 4.34 1xnnA1 TRP 718 HB2 0.01 0.06 0.15 -0.04 3.23 3.41 1xnnA1 TRP 718 HB3 -0.02 0.02 0.23 -0.04 3.23 3.42 1xnnA1 TRP 718 HD1 -0.02 0.27 -0.16 -0.04 7.22 7.27 1xnnA1 TRP 718 HE1 -0.06 -0.01 -0.10 -0.04 10.20 9.99 1xnnA1 TRP 718 HE3 -0.09 0.11 0.06 -0.04 7.59 7.63 1xnnA1 TRP 718 HZ2 -0.10 -0.04 -0.14 -0.04 7.44 7.13 1xnnA1 TRP 718 HZ3 -0.15 -0.03 -0.03 -0.04 7.13 6.89 1xnnA1 TRP 718 HH2 -0.16 0.10 -0.18 -0.04 7.19 6.91 1xnnA1 ALA 719 H 0.09 0.65 -0.07 -0.55 8.40 8.53 1xnnA1 ALA 719 HA -1.15 0.00 0.36 -0.75 4.34 2.79 1xnnA1 ALA 719 HB3 -0.47 0.00 0.09 -0.04 1.41 0.99 1xnnA1 LYS 720 H -0.27 0.52 -0.20 -0.55 8.42 7.92 1xnnA1 LYS 720 HA -0.10 -0.02 0.40 -0.75 4.32 3.85 1xnnA1 LYS 720 HB2 -0.05 0.12 0.08 -0.04 1.87 1.99 1xnnA1 LYS 720 HB3 0.04 -0.09 0.04 -0.04 1.79 1.73 1xnnA1 LYS 720 HG2 0.17 -0.09 -0.01 -0.04 1.46 1.49 1xnnA1 LYS 720 HG3 -0.05 0.15 0.07 -0.04 1.46 1.58 1xnnA1 LYS 720 HD2 0.01 0.04 -0.09 -0.04 1.69 1.61 1xnnA1 LYS 720 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 1xnnA1 LYS 720 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 1xnnA1 LYS 720 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.87 1xnnA1 ALA 721 H -0.22 0.44 -0.44 -0.55 8.40 7.63 1xnnA1 ALA 721 HA -0.05 0.03 0.68 -0.75 4.34 4.24 1xnnA1 ALA 721 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 1xnnA1 LEU 722 H -0.33 0.38 -0.37 -0.55 8.37 7.51 1xnnA1 LEU 722 HA -0.18 0.09 0.52 -0.75 4.35 4.03 1xnnA1 LEU 722 HB2 -0.28 0.15 0.14 -0.04 1.64 1.61 1xnnA1 LEU 722 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.58 1xnnA1 LEU 722 HG -1.24 0.19 -0.05 -0.04 1.64 0.50 1xnnA1 LEU 722 HD13 -1.20 -0.01 0.02 -0.04 0.93 -0.31 1xnnA1 LEU 722 HD23 -0.41 -0.02 -0.02 -0.04 0.89 0.39 1xnnA1 PRO 723 HA 0.08 -0.02 0.42 -0.51 4.44 4.42 1xnnA1 PRO 723 HB2 0.21 0.00 0.09 -0.04 2.28 2.54 1xnnA1 PRO 723 HB3 0.11 -0.01 0.07 -0.04 2.02 2.15 1xnnA1 PRO 723 HG2 0.06 -0.00 0.10 -0.04 2.03 2.14 1xnnA1 PRO 723 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 1xnnA1 PRO 723 HD2 0.18 0.07 0.17 -0.04 3.68 4.06 1xnnA1 PRO 723 HD3 -0.06 0.23 0.22 -0.04 3.65 4.00 1xnnA1 GLY 724 H 0.07 0.13 0.17 -0.55 8.43 8.26 1xnnA1 GLY 724 HA2 0.02 -0.03 0.35 -0.51 4.01 3.85 1xnnA1 GLY 724 HA3 0.05 0.11 0.40 -0.51 4.01 4.06 1xnnA1 PHE 725 H 0.26 0.59 -0.52 -0.55 8.34 8.12 1xnnA1 PHE 725 HA 0.12 0.02 0.30 -0.75 4.62 4.30 1xnnA1 PHE 725 HB2 0.05 0.04 0.01 -0.04 3.15 3.21 1xnnA1 PHE 725 HB3 -0.00 0.11 0.06 -0.04 3.06 3.19 1xnnA1 PHE 725 HD2 0.11 0.01 -0.11 -0.04 7.28 7.25 1xnnA1 PHE 725 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 1xnnA1 PHE 725 HZ 0.03 0.17 0.03 -0.04 7.32 7.50 1xnnA1 ARG 726 H 0.12 0.14 -0.21 -0.55 8.46 7.95 1xnnA1 ARG 726 HA -0.01 0.12 0.47 -0.75 4.34 4.16 1xnnA1 ARG 726 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 1xnnA1 ARG 726 HB3 0.02 -0.02 0.09 -0.04 1.80 1.84 1xnnA1 ARG 726 HG2 0.09 -0.02 0.04 -0.04 1.67 1.74 1xnnA1 ARG 726 HG3 0.15 0.13 0.06 -0.04 1.67 1.96 1xnnA1 ARG 726 HD2 0.05 0.08 0.02 -0.04 3.22 3.33 1xnnA1 ARG 726 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1xnnA1 ASN 727 H -0.04 0.42 -0.58 -0.55 8.53 7.78 1xnnA1 ASN 727 HA -0.09 0.02 0.41 -0.75 4.76 4.34 1xnnA1 ASN 727 HB2 -0.10 0.29 0.09 -0.04 2.88 3.12 1xnnA1 ASN 727 HB3 -0.27 -0.12 0.05 -0.04 2.79 2.41 1xnnA1 ASN 727 HD21 -0.09 -0.06 0.03 -0.04 7.03 6.87 1xnnA1 ASN 727 HD22 -0.13 0.02 0.04 -0.04 7.74 7.63 1xnnA1 LEU 728 H -0.13 0.42 -0.37 -0.55 8.37 7.74 1xnnA1 LEU 728 HA 0.18 -0.04 0.55 -0.75 4.35 4.29 1xnnA1 LEU 728 HB2 -0.31 0.17 0.02 -0.04 1.64 1.48 1xnnA1 LEU 728 HB3 -0.01 -0.16 -0.03 -0.04 1.64 1.40 1xnnA1 LEU 728 HG -0.15 0.10 -0.01 -0.04 1.64 1.55 1xnnA1 LEU 728 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.70 1xnnA1 LEU 728 HD23 0.18 -0.04 -0.14 -0.04 0.89 0.85 1xnnA1 HIS 729 H 0.21 0.02 0.15 -0.55 8.41 8.24 1xnnA1 HIS 729 HA 0.04 0.15 0.41 -0.75 4.63 4.47 1xnnA1 HIS 729 HB2 -0.01 0.10 0.12 -0.04 3.26 3.43 1xnnA1 HIS 729 HB3 -0.00 -0.19 0.12 -0.04 3.20 3.09 1xnnA1 HIS 729 HD2 -0.01 0.10 0.04 -0.04 6.97 7.05 1xnnA1 HIS 729 HE1 -0.01 0.08 0.04 -0.04 7.75 7.82 1xnnA1 VAL 730 H -0.51 0.17 0.19 -0.55 8.24 7.55 1xnnA1 VAL 730 HA -0.07 0.20 0.37 -0.75 4.13 3.88 1xnnA1 VAL 730 HB -0.18 -0.06 0.09 -0.04 2.12 1.93 1xnnA1 VAL 730 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.90 1xnnA1 VAL 730 HG23 -0.19 0.03 0.12 -0.04 0.95 0.87 1xnnA1 ASP 731 H 0.23 0.07 -0.12 -0.55 8.40 8.04 1xnnA1 ASP 731 HA 0.06 0.15 0.52 -0.75 4.63 4.60 1xnnA1 ASP 731 HB2 0.24 -0.07 0.05 -0.04 2.71 2.90 1xnnA1 ASP 731 HB3 0.07 0.06 0.04 -0.04 2.70 2.84 1xnnA1 ASP 732 H 0.20 0.06 -0.31 -0.55 8.40 7.80 1xnnA1 ASP 732 HA 0.04 0.06 0.51 -0.75 4.63 4.48 1xnnA1 ASP 732 HB2 0.09 0.18 0.08 -0.04 2.71 3.01 1xnnA1 ASP 732 HB3 0.06 0.07 0.03 -0.04 2.70 2.82 1xnnA1 GLN 733 H 0.01 0.48 -0.23 -0.55 8.47 8.19 1xnnA1 GLN 733 HA -0.05 0.07 0.33 -0.75 4.36 3.96 1xnnA1 GLN 733 HB2 0.06 0.07 0.10 -0.04 2.15 2.34 1xnnA1 GLN 733 HB3 0.27 0.01 -0.05 -0.04 2.02 2.22 1xnnA1 GLN 733 HG2 -0.59 0.04 -0.03 -0.04 2.40 1.78 1xnnA1 GLN 733 HG3 -0.11 0.24 -0.19 -0.04 2.39 2.29 1xnnA1 GLN 733 HE21 -0.03 -0.09 0.02 -0.04 6.97 6.84 1xnnA1 GLN 733 HE22 -0.09 0.62 -0.11 -0.04 7.69 8.07 1xnnA1 MET 734 H 0.05 0.29 -0.18 -0.55 8.47 8.09 1xnnA1 MET 734 HA 0.07 0.09 0.50 -0.75 4.52 4.43 1xnnA1 MET 734 HB2 0.00 0.05 0.12 -0.04 2.15 2.29 1xnnA1 MET 734 HB3 -0.03 -0.02 -0.01 -0.04 2.03 1.93 1xnnA1 MET 734 HG2 0.04 0.04 0.03 -0.04 2.63 2.70 1xnnA1 MET 734 HG3 0.01 -0.02 0.02 -0.04 2.56 2.53 1xnnA1 MET 734 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1xnnA1 ALA 735 H -0.02 0.36 -0.21 -0.55 8.40 7.98 1xnnA1 ALA 735 HA -0.37 -0.01 0.39 -0.75 4.34 3.59 1xnnA1 ALA 735 HB3 -0.06 0.02 0.15 -0.04 1.41 1.47 1xnnA1 VAL 736 H 0.06 0.72 -0.02 -0.55 8.24 8.44 1xnnA1 VAL 736 HA 0.19 0.07 0.46 -0.75 4.13 4.10 1xnnA1 VAL 736 HB 0.23 0.13 0.16 -0.04 2.12 2.59 1xnnA1 VAL 736 HG13 0.28 0.06 -0.07 -0.04 0.97 1.19 1xnnA1 VAL 736 HG23 0.21 -0.03 0.07 -0.04 0.95 1.15 1xnnA1 ILE 737 H 0.12 0.37 -0.28 -0.55 8.25 7.91 1xnnA1 ILE 737 HA 0.13 0.06 0.44 -0.75 4.18 4.05 1xnnA1 ILE 737 HB 0.07 0.06 0.19 -0.04 1.89 2.17 1xnnA1 ILE 737 HG12 0.02 -0.02 0.01 -0.04 1.49 1.47 1xnnA1 ILE 737 HG13 0.19 0.09 0.06 -0.04 1.21 1.51 1xnnA1 ILE 737 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 1xnnA1 ILE 737 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 1xnnA1 GLN 738 H -0.05 0.63 -0.03 -0.55 8.47 8.48 1xnnA1 GLN 738 HA 0.06 -0.01 0.48 -0.75 4.36 4.14 1xnnA1 GLN 738 HB2 -0.28 0.11 0.14 -0.04 2.15 2.08 1xnnA1 GLN 738 HB3 -0.08 -0.11 0.06 -0.04 2.02 1.85 1xnnA1 GLN 738 HG2 -0.11 -0.07 0.03 -0.04 2.40 2.20 1xnnA1 GLN 738 HG3 -0.08 0.25 0.11 -0.04 2.39 2.63 1xnnA1 GLN 738 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 1xnnA1 GLN 738 HE22 -0.11 -0.02 -0.01 -0.04 7.69 7.52 1xnnA1 TYR 739 H -0.04 0.60 -0.11 -0.55 8.29 8.19 1xnnA1 TYR 739 HA 0.10 0.01 0.45 -0.75 4.56 4.36 1xnnA1 TYR 739 HB2 0.06 0.18 0.07 -0.04 3.06 3.33 1xnnA1 TYR 739 HB3 0.04 -0.06 -0.12 -0.04 2.98 2.80 1xnnA1 TYR 739 HD2 0.00 0.03 -0.14 -0.04 7.15 7.00 1xnnA1 TYR 739 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.71 1xnnA1 SER 740 H 0.23 0.48 -0.17 -0.55 8.46 8.45 1xnnA1 SER 740 HA 0.17 0.07 0.70 -0.75 4.49 4.67 1xnnA1 SER 740 HB2 0.08 -0.04 0.08 -0.04 3.95 4.03 1xnnA1 SER 740 HB3 0.13 0.07 0.11 -0.04 3.93 4.21 1xnnA1 TRP 741 H 0.39 0.33 -0.34 -0.55 7.97 7.81 1xnnA1 TRP 741 HA 0.07 0.03 0.34 -0.75 4.62 4.30 1xnnA1 TRP 741 HB2 0.07 0.15 0.14 -0.04 3.23 3.55 1xnnA1 TRP 741 HB3 0.11 0.10 0.10 -0.04 3.23 3.50 1xnnA1 TRP 741 HD1 0.05 0.02 -0.02 -0.04 7.22 7.24 1xnnA1 TRP 741 HE1 0.05 0.03 -0.05 -0.04 10.20 10.19 1xnnA1 TRP 741 HE3 0.15 0.09 -0.01 -0.04 7.59 7.78 1xnnA1 TRP 741 HZ2 0.06 -0.02 -0.07 -0.04 7.44 7.37 1xnnA1 TRP 741 HZ3 0.16 0.00 -0.03 -0.04 7.13 7.22 1xnnA1 TRP 741 HH2 0.11 -0.02 -0.04 -0.04 7.19 7.20 1xnnA1 MET 742 H 0.13 0.23 -0.24 -0.55 8.47 8.04 1xnnA1 MET 742 HA -0.78 0.05 0.41 -0.75 4.52 3.45 1xnnA1 MET 742 HB2 -0.19 0.03 0.05 -0.04 2.15 2.00 1xnnA1 MET 742 HB3 -0.29 0.04 0.03 -0.04 2.03 1.78 1xnnA1 MET 742 HG2 -0.49 0.07 -0.04 -0.04 2.63 2.12 1xnnA1 MET 742 HG3 -0.33 -0.05 -0.15 -0.04 2.56 2.00 1xnnA1 MET 742 HE3 -0.26 0.01 -0.09 -0.04 2.10 1.72 1xnnA1 GLY 743 H -0.03 0.23 -0.15 -0.55 8.43 7.94 1xnnA1 GLY 743 HA2 -0.07 -0.01 0.41 -0.51 4.01 3.83 1xnnA1 GLY 743 HA3 -0.03 0.13 0.27 -0.51 4.01 3.87 1xnnA1 LEU 744 H -0.01 0.66 -0.20 -0.55 8.37 8.27 1xnnA1 LEU 744 HA 0.01 0.02 0.43 -0.75 4.35 4.05 1xnnA1 LEU 744 HB2 0.03 0.14 0.07 -0.04 1.64 1.83 1xnnA1 LEU 744 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 1xnnA1 LEU 744 HG 0.05 0.09 -0.12 -0.04 1.64 1.63 1xnnA1 LEU 744 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 1xnnA1 LEU 744 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1xnnA1 MET 745 H -0.17 0.47 -0.20 -0.55 8.47 8.03 1xnnA1 MET 745 HA -0.06 0.04 0.46 -0.75 4.52 4.21 1xnnA1 MET 745 HB2 -0.35 0.10 0.14 -0.04 2.15 2.00 1xnnA1 MET 745 HB3 -0.15 -0.07 -0.01 -0.04 2.03 1.75 1xnnA1 MET 745 HG2 -0.04 -0.03 -0.02 -0.04 2.63 2.50 1xnnA1 MET 745 HG3 -0.52 0.25 0.03 -0.04 2.56 2.28 1xnnA1 MET 745 HE3 -0.84 -0.02 -0.05 -0.04 2.10 1.15 1xnnA1 VAL 746 H -0.09 0.52 -0.17 -0.55 8.24 7.95 1xnnA1 VAL 746 HA -0.07 -0.01 0.42 -0.75 4.13 3.72 1xnnA1 VAL 746 HB 0.01 0.14 0.19 -0.04 2.12 2.42 1xnnA1 VAL 746 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1xnnA1 VAL 746 HG23 -0.11 0.07 -0.03 -0.04 0.95 0.83 1xnnA1 PHE 747 H 0.20 0.65 -0.07 -0.55 8.34 8.57 1xnnA1 PHE 747 HA 0.19 0.01 0.34 -0.75 4.62 4.41 1xnnA1 PHE 747 HB2 0.04 0.13 0.14 -0.04 3.15 3.42 1xnnA1 PHE 747 HB3 0.06 0.06 0.10 -0.04 3.06 3.25 1xnnA1 PHE 747 HD2 0.03 0.00 -0.06 -0.04 7.28 7.21 1xnnA1 PHE 747 HE2 -0.10 0.05 -0.07 -0.04 7.38 7.22 1xnnA1 PHE 747 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.37 1xnnA1 ALA 748 H 0.17 0.62 -0.08 -0.55 8.40 8.56 1xnnA1 ALA 748 HA 0.25 0.02 0.44 -0.75 4.34 4.30 1xnnA1 ALA 748 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1xnnA1 MET 749 H -0.01 0.54 -0.29 -0.55 8.47 8.17 1xnnA1 MET 749 HA -0.09 0.07 0.46 -0.75 4.52 4.20 1xnnA1 MET 749 HB2 -0.12 0.17 0.14 -0.04 2.15 2.30 1xnnA1 MET 749 HB3 -0.18 0.06 0.08 -0.04 2.03 1.94 1xnnA1 MET 749 HG2 -0.23 0.17 -0.14 -0.04 2.63 2.38 1xnnA1 MET 749 HG3 -0.47 -0.04 -0.09 -0.04 2.56 1.92 1xnnA1 MET 749 HE3 -0.75 0.00 -0.11 -0.04 2.10 1.20 1xnnA1 GLY 750 H 0.01 0.59 -0.21 -0.55 8.43 8.28 1xnnA1 GLY 750 HA2 -0.04 -0.03 0.46 -0.51 4.01 3.89 1xnnA1 GLY 750 HA3 0.17 0.09 0.26 -0.51 4.01 4.03 1xnnA1 TRP 751 H -0.10 0.44 -0.33 -0.55 7.97 7.43 1xnnA1 TRP 751 HA -1.12 0.02 0.49 -0.75 4.62 3.26 1xnnA1 TRP 751 HB2 -1.52 0.03 0.09 -0.04 3.23 1.79 1xnnA1 TRP 751 HB3 -0.89 0.20 0.19 -0.04 3.23 2.69 1xnnA1 TRP 751 HD1 -0.76 0.06 -0.12 -0.04 7.22 6.36 1xnnA1 TRP 751 HE1 -0.42 0.00 -0.05 -0.04 10.20 9.69 1xnnA1 TRP 751 HE3 -2.08 0.00 -0.01 -0.04 7.59 5.46 1xnnA1 TRP 751 HZ2 -0.15 -0.04 -0.02 -0.04 7.44 7.19 1xnnA1 TRP 751 HZ3 -0.14 0.08 -0.09 -0.04 7.13 6.93 1xnnA1 TRP 751 HH2 0.03 0.09 -0.22 -0.04 7.19 7.05 1xnnA1 ARG 752 H -0.19 0.62 0.00 -0.55 8.46 8.34 1xnnA1 ARG 752 HA -0.50 0.02 0.40 -0.75 4.34 3.51 1xnnA1 ARG 752 HB2 -0.13 0.12 0.18 -0.04 1.90 2.03 1xnnA1 ARG 752 HB3 -0.26 -0.07 -0.02 -0.04 1.80 1.41 1xnnA1 ARG 752 HG2 -0.14 -0.06 0.01 -0.04 1.67 1.44 1xnnA1 ARG 752 HG3 -0.06 0.17 0.02 -0.04 1.67 1.76 1xnnA1 ARG 752 HD2 0.05 -0.11 -0.06 -0.04 3.22 3.06 1xnnA1 ARG 752 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.12 1xnnA1 SER 753 H -0.22 0.60 -0.26 -0.55 8.46 8.03 1xnnA1 SER 753 HA -0.17 -0.05 0.49 -0.75 4.49 4.01 1xnnA1 SER 753 HB2 -0.12 0.19 0.17 -0.04 3.95 4.14 1xnnA1 SER 753 HB3 -0.10 0.08 0.13 -0.04 3.93 4.00 1xnnA1 PHE 754 H -0.25 0.49 -0.22 -0.55 8.34 7.81 1xnnA1 PHE 754 HA -0.31 -0.09 0.49 -0.75 4.62 3.96 1xnnA1 PHE 754 HB2 -0.24 0.17 0.16 -0.04 3.15 3.21 1xnnA1 PHE 754 HB3 -0.74 0.12 0.24 -0.04 3.06 2.64 1xnnA1 PHE 754 HD2 -0.88 -0.02 -0.02 -0.04 7.28 6.32 1xnnA1 PHE 754 HE2 -0.27 0.02 -0.04 -0.04 7.38 7.04 1xnnA1 PHE 754 HZ -0.12 0.00 -0.04 -0.04 7.32 7.12 1xnnA1 THR 755 H -0.87 0.59 -0.03 -0.55 8.28 7.42 1xnnA1 THR 755 HA -1.05 0.11 0.54 -0.75 4.39 3.23 1xnnA1 THR 755 HB -0.67 -0.05 0.11 -0.04 4.32 3.67 1xnnA1 THR 755 HG23 -1.62 0.06 0.03 -0.04 1.22 -0.35 1xnnA1 ASN 756 H -0.53 0.28 -0.27 -0.55 8.53 7.45 1xnnA1 ASN 756 HA -0.39 0.19 0.94 -0.75 4.76 4.74 1xnnA1 ASN 756 HB2 -0.77 0.07 0.11 -0.04 2.88 2.25 1xnnA1 ASN 756 HB3 -0.65 -0.09 -0.04 -0.04 2.79 1.96 1xnnA1 ASN 756 HD21 -0.84 -0.04 -0.05 -0.04 7.03 6.05 1xnnA1 ASN 756 HD22 -3.37 -0.06 -0.10 -0.04 7.74 4.17 1xnnA1 VAL 757 H -0.27 0.37 0.07 -0.55 8.24 7.86 1xnnA1 VAL 757 HA -0.13 0.23 0.78 -0.75 4.13 4.27 1xnnA1 VAL 757 HB -0.03 -0.05 0.16 -0.04 2.12 2.16 1xnnA1 VAL 757 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 1xnnA1 VAL 757 HG23 -0.01 -0.06 -0.04 -0.04 0.95 0.80 1xnnA1 ASN 758 H -0.28 0.30 -0.03 -0.55 8.53 7.96 1xnnA1 ASN 758 HA -0.17 0.22 0.45 -0.75 4.76 4.51 1xnnA1 ASN 758 HB2 -0.09 0.03 -0.25 -0.04 2.88 2.52 1xnnA1 ASN 758 HB3 -0.06 -0.02 0.25 -0.04 2.79 2.91 1xnnA1 ASN 758 HD21 -0.11 -0.00 -0.02 -0.04 7.03 6.87 1xnnA1 ASN 758 HD22 -0.07 -0.04 -0.02 -0.04 7.74 7.57 1xnnA1 SER 759 H -0.12 0.50 -0.25 -0.55 8.46 8.05 1xnnA1 SER 759 HA -0.09 -0.01 0.12 -0.75 4.49 3.76 1xnnA1 SER 759 HB2 -0.14 0.19 -0.11 -0.04 3.95 3.86 1xnnA1 SER 759 HB3 -0.15 0.01 0.05 -0.04 3.93 3.80 1xnnA1 ARG 760 H -0.06 0.44 -0.58 -0.55 8.46 7.71 1xnnA1 ARG 760 HA -0.01 0.04 0.45 -0.75 4.34 4.06 1xnnA1 ARG 760 HB2 -0.02 0.07 0.14 -0.04 1.90 2.05 1xnnA1 ARG 760 HB3 -0.00 -0.13 -0.01 -0.04 1.80 1.61 1xnnA1 ARG 760 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 1xnnA1 ARG 760 HG3 -0.03 0.17 0.06 -0.04 1.67 1.82 1xnnA1 ARG 760 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.10 1xnnA1 ARG 760 HD3 -0.04 0.12 0.01 -0.04 3.22 3.27 1xnnA1 MET 761 H -0.01 0.15 -0.11 -0.55 8.47 7.95 1xnnA1 MET 761 HA 0.03 0.15 0.70 -0.75 4.52 4.65 1xnnA1 MET 761 HB2 0.05 -0.06 -0.17 -0.04 2.15 1.93 1xnnA1 MET 761 HB3 0.08 0.36 -0.00 -0.04 2.03 2.43 1xnnA1 MET 761 HG2 0.05 -0.04 -0.05 -0.04 2.63 2.54 1xnnA1 MET 761 HG3 0.02 -0.06 -0.53 -0.04 2.56 1.96 1xnnA1 MET 761 HE3 0.03 0.01 -0.10 -0.04 2.10 1.99 1xnnA1 LEU 762 H 0.09 0.44 0.19 -0.55 8.37 8.54 1xnnA1 LEU 762 HA -0.14 0.18 0.77 -0.75 4.35 4.40 1xnnA1 LEU 762 HB2 -0.02 -0.10 0.19 -0.04 1.64 1.67 1xnnA1 LEU 762 HB3 -0.69 0.05 -0.05 -0.04 1.64 0.91 1xnnA1 LEU 762 HG -0.04 0.01 -0.09 -0.04 1.64 1.48 1xnnA1 LEU 762 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 1xnnA1 LEU 762 HD23 -0.18 0.04 -0.20 -0.04 0.89 0.52 1xnnA1 TYR 763 H -0.03 0.26 0.06 -0.55 8.29 8.03 1xnnA1 TYR 763 HA -0.03 0.06 0.48 -0.75 4.56 4.32 1xnnA1 TYR 763 HB2 -0.13 -0.00 -0.05 -0.04 3.06 2.83 1xnnA1 TYR 763 HB3 -0.16 0.02 -0.03 -0.04 2.98 2.77 1xnnA1 TYR 763 HD2 -0.08 0.00 -0.21 -0.04 7.15 6.82 1xnnA1 TYR 763 HE2 -0.06 0.00 -0.14 -0.04 6.85 6.61 1xnnA1 PHE 764 H 0.09 0.37 0.13 -0.55 8.34 8.38 1xnnA1 PHE 764 HA -0.10 0.04 0.38 -0.75 4.62 4.19 1xnnA1 PHE 764 HB2 -0.19 0.22 0.20 -0.04 3.15 3.34 1xnnA1 PHE 764 HB3 -0.17 -0.04 -0.00 -0.04 3.06 2.81 1xnnA1 PHE 764 HD2 -0.33 0.07 0.02 -0.04 7.28 7.00 1xnnA1 PHE 764 HE2 -0.70 -0.03 -0.05 -0.04 7.38 6.56 1xnnA1 PHE 764 HZ -0.46 -0.02 -0.07 -0.04 7.32 6.72 1xnnA1 ALA 765 H -0.08 0.39 -0.08 -0.55 8.40 8.09 1xnnA1 ALA 765 HA 0.00 0.29 0.49 -0.75 4.34 4.36 1xnnA1 ALA 765 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1xnnA1 PRO 766 HA -0.43 0.14 0.37 -0.51 4.44 4.01 1xnnA1 PRO 766 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.19 1xnnA1 PRO 766 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 1xnnA1 PRO 766 HG2 0.05 0.03 -0.02 -0.04 2.03 2.05 1xnnA1 PRO 766 HG3 0.21 0.11 0.01 -0.04 2.03 2.32 1xnnA1 PRO 766 HD2 -0.01 -0.00 0.07 -0.04 3.68 3.70 1xnnA1 PRO 766 HD3 0.06 0.27 0.12 -0.04 3.65 4.05 1xnnA1 ASP 767 H -0.06 0.01 -0.28 -0.55 8.40 7.52 1xnnA1 ASP 767 HA -0.03 0.28 0.78 -0.75 4.63 4.91 1xnnA1 ASP 767 HB2 0.03 0.12 0.19 -0.04 2.71 3.01 1xnnA1 ASP 767 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 1xnnA1 LEU 768 H -0.12 0.54 -0.60 -0.55 8.37 7.64 1xnnA1 LEU 768 HA -0.03 0.15 0.55 -0.75 4.35 4.27 1xnnA1 LEU 768 HB2 -0.03 -0.06 -0.26 -0.04 1.64 1.25 1xnnA1 LEU 768 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.58 1xnnA1 LEU 768 HG 0.01 -0.01 -0.11 -0.04 1.64 1.50 1xnnA1 LEU 768 HD13 -0.38 0.01 -0.03 -0.04 0.93 0.49 1xnnA1 LEU 768 HD23 -0.19 0.01 -0.13 -0.04 0.89 0.54 1xnnA1 VAL 769 H -0.00 0.21 -0.03 -0.55 8.24 7.87 1xnnA1 VAL 769 HA 0.05 0.19 0.96 -0.75 4.13 4.58 1xnnA1 VAL 769 HB -0.01 -0.02 0.02 -0.04 2.12 2.06 1xnnA1 VAL 769 HG13 0.05 -0.01 -0.36 -0.04 0.97 0.62 1xnnA1 VAL 769 HG23 -0.34 0.01 -0.11 -0.04 0.95 0.47 1xnnA1 PHE 770 H 0.36 0.79 0.29 -0.55 8.34 9.23 1xnnA1 PHE 770 HA 0.04 0.07 0.88 -0.75 4.62 4.85 1xnnA1 PHE 770 HB2 0.27 0.08 0.22 -0.04 3.15 3.68 1xnnA1 PHE 770 HB3 0.11 0.02 -0.05 -0.04 3.06 3.10 1xnnA1 PHE 770 HD2 0.05 -0.05 -0.38 -0.04 7.28 6.85 1xnnA1 PHE 770 HE2 -0.23 0.01 -0.14 -0.04 7.38 6.98 1xnnA1 PHE 770 HZ -0.31 -0.00 -0.11 -0.04 7.32 6.86 1xnnA1 ASN 771 H -0.00 0.08 0.21 -0.55 8.53 8.27 1xnnA1 ASN 771 HA 0.08 0.28 0.71 -0.75 4.76 5.08 1xnnA1 ASN 771 HB2 0.07 -0.06 0.19 -0.04 2.88 3.03 1xnnA1 ASN 771 HB3 0.05 0.15 0.05 -0.04 2.79 3.00 1xnnA1 ASN 771 HD21 0.04 0.07 0.02 -0.04 7.03 7.12 1xnnA1 ASN 771 HD22 0.03 0.10 0.02 -0.04 7.74 7.84 1xnnA1 GLU 772 H 0.10 0.26 0.16 -0.55 8.60 8.58 1xnnA1 GLU 772 HA 0.20 0.11 0.42 -0.75 4.29 4.26 1xnnA1 GLU 772 HB2 0.13 0.01 0.12 -0.04 2.09 2.32 1xnnA1 GLU 772 HB3 0.23 0.03 0.05 -0.04 1.99 2.26 1xnnA1 GLU 772 HG2 0.13 0.02 0.03 -0.04 2.34 2.47 1xnnA1 GLU 772 HG3 0.11 0.07 0.08 -0.04 2.34 2.56 1xnnA1 TYR 773 H 0.18 0.10 -0.18 -0.55 8.29 7.85 1xnnA1 TYR 773 HA 0.03 0.14 0.48 -0.75 4.56 4.46 1xnnA1 TYR 773 HB2 -0.01 0.05 0.09 -0.04 3.06 3.14 1xnnA1 TYR 773 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.95 1xnnA1 TYR 773 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.03 1xnnA1 TYR 773 HE2 -0.00 0.10 0.01 -0.04 6.85 6.91 1xnnA1 ARG 774 H -0.05 0.11 -0.19 -0.55 8.46 7.77 1xnnA1 ARG 774 HA -0.39 0.10 0.51 -0.75 4.34 3.80 1xnnA1 ARG 774 HB2 -0.61 -0.07 0.13 -0.04 1.90 1.31 1xnnA1 ARG 774 HB3 -1.71 0.04 -0.04 -0.04 1.80 0.04 1xnnA1 ARG 774 HG2 -0.48 0.04 -0.03 -0.04 1.67 1.16 1xnnA1 ARG 774 HG3 -0.21 0.01 -0.06 -0.04 1.67 1.36 1xnnA1 ARG 774 HD2 -0.02 0.09 -0.01 -0.04 3.22 3.24 1xnnA1 ARG 774 HD3 -0.10 -0.20 0.08 -0.04 3.22 2.96 1xnnA1 MET 775 H 0.04 0.37 -0.25 -0.55 8.47 8.08 1xnnA1 MET 775 HA 0.34 0.06 0.32 -0.75 4.52 4.48 1xnnA1 MET 775 HB2 0.27 0.11 0.11 -0.04 2.15 2.61 1xnnA1 MET 775 HB3 0.03 -0.05 -0.06 -0.04 2.03 1.91 1xnnA1 MET 775 HG2 0.23 -0.03 -0.08 -0.04 2.63 2.71 1xnnA1 MET 775 HG3 0.21 0.22 -0.17 -0.04 2.56 2.78 1xnnA1 MET 775 HE3 0.06 0.03 -0.16 -0.04 2.10 1.99 1xnnA1 HIS 776 H 0.23 0.41 -0.31 -0.55 8.41 8.20 1xnnA1 HIS 776 HA 0.14 -0.03 0.47 -0.75 4.63 4.46 1xnnA1 HIS 776 HB2 -0.02 0.03 0.11 -0.04 3.26 3.34 1xnnA1 HIS 776 HB3 -0.09 0.13 0.18 -0.04 3.20 3.38 1xnnA1 HIS 776 HD2 -0.21 -0.03 0.02 -0.04 6.97 6.71 1xnnA1 HIS 776 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.65 1xnnA1 LYS 777 H -0.15 0.55 -0.01 -0.55 8.42 8.25 1xnnA1 LYS 777 HA -0.09 0.08 0.42 -0.75 4.32 3.97 1xnnA1 LYS 777 HB2 -0.27 -0.03 0.03 -0.04 1.87 1.56 1xnnA1 LYS 777 HB3 -0.12 -0.10 -0.09 -0.04 1.79 1.43 1xnnA1 LYS 777 HG2 -0.94 0.34 0.12 -0.04 1.46 0.95 1xnnA1 LYS 777 HG3 -0.90 -0.02 -0.09 -0.04 1.46 0.42 1xnnA1 LYS 777 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.56 1xnnA1 LYS 777 HD3 -0.28 0.00 -0.01 -0.04 1.68 1.35 1xnnA1 LYS 777 HE2 0.07 0.00 0.01 -0.04 2.99 3.02 1xnnA1 LYS 777 HE3 0.05 0.10 -0.05 -0.04 2.99 3.05 1xnnA1 SER 778 H -0.00 0.43 -0.43 -0.55 8.46 7.91 1xnnA1 SER 778 HA 0.20 0.05 0.48 -0.75 4.49 4.46 1xnnA1 SER 778 HB2 0.17 -0.03 0.03 -0.04 3.95 4.08 1xnnA1 SER 778 HB3 0.18 0.04 0.06 -0.04 3.93 4.17 1xnnA1 ARG 779 H 0.04 0.30 -0.58 -0.55 8.46 7.67 1xnnA1 ARG 779 HA -0.01 0.05 0.32 -0.75 4.34 3.95 1xnnA1 ARG 779 HB2 0.34 0.29 0.08 -0.04 1.90 2.57 1xnnA1 ARG 779 HB3 0.12 -0.06 0.22 -0.04 1.80 2.03 1xnnA1 ARG 779 HG2 -0.13 -0.02 0.02 -0.04 1.67 1.49 1xnnA1 ARG 779 HG3 -0.01 0.11 -0.29 -0.04 1.67 1.43 1xnnA1 ARG 779 HD2 -1.05 0.03 -0.05 -0.04 3.22 2.11 1xnnA1 ARG 779 HD3 -0.33 -0.03 0.01 -0.04 3.22 2.82 1xnnA1 MET 780 H 0.07 0.26 -0.28 -0.55 8.47 7.97 1xnnA1 MET 780 HA -0.21 0.22 0.84 -0.75 4.52 4.61 1xnnA1 MET 780 HB2 -0.08 0.03 -0.03 -0.04 2.15 2.02 1xnnA1 MET 780 HB3 -0.28 -0.11 0.14 -0.04 2.03 1.74 1xnnA1 MET 780 HG2 -1.86 0.05 -0.10 -0.04 2.63 0.69 1xnnA1 MET 780 HG3 -0.34 0.19 -0.26 -0.04 2.56 2.12 1xnnA1 MET 780 HE3 -0.17 -0.00 -0.07 -0.04 2.10 1.81 1xnnA1 TYR 781 H 0.15 0.20 -0.17 -0.55 8.29 7.92 1xnnA1 TYR 781 HA 0.06 0.03 0.22 -0.75 4.56 4.12 1xnnA1 TYR 781 HB2 0.04 0.07 -0.02 -0.04 3.06 3.10 1xnnA1 TYR 781 HB3 0.04 -0.01 0.03 -0.04 2.98 3.00 1xnnA1 TYR 781 HD2 0.08 -0.04 -0.27 -0.04 7.15 6.89 1xnnA1 TYR 781 HE2 0.07 0.02 -0.02 -0.04 6.85 6.88 1xnnA1 SER 782 H 0.15 0.17 -0.12 -0.55 8.46 8.11 1xnnA1 SER 782 HA 0.07 0.08 0.40 -0.75 4.49 4.28 1xnnA1 SER 782 HB2 0.06 0.06 0.03 -0.04 3.95 4.05 1xnnA1 SER 782 HB3 0.11 0.02 0.07 -0.04 3.93 4.09 1xnnA1 GLN 783 H -0.03 0.10 -0.35 -0.55 8.47 7.64 1xnnA1 GLN 783 HA -0.03 0.08 0.44 -0.75 4.36 4.09 1xnnA1 GLN 783 HB2 -0.16 0.10 0.11 -0.04 2.15 2.16 1xnnA1 GLN 783 HB3 -0.10 0.01 -0.04 -0.04 2.02 1.85 1xnnA1 GLN 783 HG2 -0.07 0.05 -0.15 -0.04 2.40 2.19 1xnnA1 GLN 783 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.26 1xnnA1 GLN 783 HE21 0.17 0.02 0.02 -0.04 6.97 7.13 1xnnA1 GLN 783 HE22 0.12 0.11 -0.01 -0.04 7.69 7.87 1xnnA1 CYS 784 H -0.09 0.66 -0.05 -0.55 8.50 8.47 1xnnA1 CYS 784 HA -0.08 0.01 0.40 -0.75 4.58 4.16 1xnnA1 CYS 784 HB2 -0.17 0.09 0.08 -0.04 2.97 2.93 1xnnA1 CYS 784 HB3 -0.06 -0.05 -0.04 -0.04 2.97 2.79 1xnnA1 VAL 785 H -0.18 0.55 -0.20 -0.55 8.24 7.85 1xnnA1 VAL 785 HA -0.13 0.02 0.39 -0.75 4.13 3.66 1xnnA1 VAL 785 HB -0.05 0.13 0.15 -0.04 2.12 2.31 1xnnA1 VAL 785 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1xnnA1 VAL 785 HG23 -0.29 0.10 -0.02 -0.04 0.95 0.70 1xnnA1 ARG 786 H -0.04 0.44 -0.19 -0.55 8.46 8.11 1xnnA1 ARG 786 HA 0.01 0.02 0.40 -0.75 4.34 4.01 1xnnA1 ARG 786 HB2 -0.02 0.12 0.18 -0.04 1.90 2.14 1xnnA1 ARG 786 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 1xnnA1 ARG 786 HG2 -0.01 0.43 0.25 -0.04 1.67 2.29 1xnnA1 ARG 786 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.60 1xnnA1 ARG 786 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1xnnA1 ARG 786 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1xnnA1 MET 787 H -0.05 0.51 -0.09 -0.55 8.47 8.29 1xnnA1 MET 787 HA -0.03 0.02 0.40 -0.75 4.52 4.16 1xnnA1 MET 787 HB2 -0.11 0.04 0.11 -0.04 2.15 2.15 1xnnA1 MET 787 HB3 -0.13 -0.02 -0.02 -0.04 2.03 1.82 1xnnA1 MET 787 HG2 -0.06 -0.04 0.00 -0.04 2.63 2.49 1xnnA1 MET 787 HG3 -0.07 0.25 0.06 -0.04 2.56 2.76 1xnnA1 MET 787 HE3 -0.05 -0.00 -0.23 -0.04 2.10 1.77 1xnnA1 ARG 788 H -0.06 0.71 -0.14 -0.55 8.46 8.42 1xnnA1 ARG 788 HA -0.09 -0.01 0.38 -0.75 4.34 3.87 1xnnA1 ARG 788 HB2 -0.07 0.00 0.05 -0.04 1.90 1.84 1xnnA1 ARG 788 HB3 -0.04 0.06 0.08 -0.04 1.80 1.87 1xnnA1 ARG 788 HG2 -0.06 -0.01 -0.07 -0.04 1.67 1.49 1xnnA1 ARG 788 HG3 -0.07 -0.03 -0.10 -0.04 1.67 1.43 1xnnA1 ARG 788 HD2 -0.02 0.23 -0.07 -0.04 3.22 3.33 1xnnA1 ARG 788 HD3 -0.03 -0.14 -0.13 -0.04 3.22 2.88 1xnnA1 HIS 789 H 0.07 0.52 -0.24 -0.55 8.41 8.22 1xnnA1 HIS 789 HA -0.07 -0.00 0.40 -0.75 4.63 4.20 1xnnA1 HIS 789 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 1xnnA1 HIS 789 HB3 -0.00 0.22 0.18 -0.04 3.20 3.56 1xnnA1 HIS 789 HD2 0.06 0.03 -0.17 -0.04 6.97 6.85 1xnnA1 HIS 789 HE1 0.29 -0.02 -0.02 -0.04 7.75 7.96 1xnnA1 LEU 790 H 0.02 0.46 -0.18 -0.55 8.37 8.12 1xnnA1 LEU 790 HA -0.13 -0.01 0.42 -0.75 4.35 3.88 1xnnA1 LEU 790 HB2 0.01 -0.00 0.08 -0.04 1.64 1.69 1xnnA1 LEU 790 HB3 -0.02 0.24 0.22 -0.04 1.64 2.04 1xnnA1 LEU 790 HG -0.03 -0.01 -0.26 -0.04 1.64 1.30 1xnnA1 LEU 790 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.69 1xnnA1 LEU 790 HD23 0.13 -0.01 -0.11 -0.04 0.89 0.87 1xnnA1 SER 791 H -0.10 0.50 -0.10 -0.55 8.46 8.21 1xnnA1 SER 791 HA 0.25 0.03 0.40 -0.75 4.49 4.41 1xnnA1 SER 791 HB2 -0.11 0.02 -0.01 -0.04 3.95 3.81 1xnnA1 SER 791 HB3 -0.02 0.08 0.18 -0.04 3.93 4.13 1xnnA1 GLN 792 H -0.40 0.51 -0.24 -0.55 8.47 7.80 1xnnA1 GLN 792 HA -0.63 0.02 0.45 -0.75 4.36 3.45 1xnnA1 GLN 792 HB2 -1.21 0.18 0.17 -0.04 2.15 1.24 1xnnA1 GLN 792 HB3 -2.00 -0.10 0.05 -0.04 2.02 -0.07 1xnnA1 GLN 792 HG2 -0.37 -0.01 0.01 -0.04 2.40 1.99 1xnnA1 GLN 792 HG3 -0.32 0.30 0.08 -0.04 2.39 2.41 1xnnA1 GLN 792 HE21 0.20 -0.06 -0.02 -0.04 6.97 7.06 1xnnA1 GLN 792 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1xnnA1 GLU 793 H -0.60 0.51 -0.23 -0.55 8.60 7.74 1xnnA1 GLU 793 HA -0.11 -0.05 0.42 -0.75 4.29 3.80 1xnnA1 GLU 793 HB2 -0.38 0.35 0.20 -0.04 2.09 2.22 1xnnA1 GLU 793 HB3 -0.19 -0.08 -0.01 -0.04 1.99 1.67 1xnnA1 GLU 793 HG2 -0.24 0.11 0.05 -0.04 2.34 2.23 1xnnA1 GLU 793 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 1xnnA1 PHE 794 H -0.42 0.42 -0.33 -0.55 8.34 7.46 1xnnA1 PHE 794 HA -0.22 -0.03 0.36 -0.75 4.62 3.98 1xnnA1 PHE 794 HB2 -0.75 0.29 0.12 -0.04 3.15 2.76 1xnnA1 PHE 794 HB3 -0.84 -0.03 -0.00 -0.04 3.06 2.15 1xnnA1 PHE 794 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 1xnnA1 PHE 794 HE2 -0.17 -0.08 -0.16 -0.04 7.38 6.93 1xnnA1 PHE 794 HZ -1.32 0.01 -0.05 -0.04 7.32 5.93 1xnnA1 GLY 795 H -0.60 0.40 -0.41 -0.55 8.43 7.27 1xnnA1 GLY 795 HA2 -0.41 0.08 0.65 -0.51 4.01 3.82 1xnnA1 GLY 795 HA3 -0.30 0.06 0.30 -0.51 4.01 3.56 1xnnA1 TRP 796 H -0.31 0.52 0.13 -0.55 7.97 7.75 1xnnA1 TRP 796 HA -0.04 0.03 0.43 -0.75 4.62 4.29 1xnnA1 TRP 796 HB2 -0.10 0.02 0.12 -0.04 3.23 3.22 1xnnA1 TRP 796 HB3 -0.05 -0.04 0.01 -0.04 3.23 3.11 1xnnA1 TRP 796 HD1 -0.03 0.00 -0.03 -0.04 7.22 7.12 1xnnA1 TRP 796 HE1 -0.02 -0.02 -0.02 -0.04 10.20 10.10 1xnnA1 TRP 796 HE3 -0.17 -0.01 -0.07 -0.04 7.59 7.30 1xnnA1 TRP 796 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.34 1xnnA1 TRP 796 HZ3 -0.61 -0.00 -0.03 -0.04 7.13 6.44 1xnnA1 TRP 796 HH2 -0.07 -0.03 -0.01 -0.04 7.19 7.04 1xnnA1 LEU 797 H 0.05 0.57 -0.22 -0.55 8.37 8.23 1xnnA1 LEU 797 HA 0.09 0.10 0.62 -0.75 4.35 4.40 1xnnA1 LEU 797 HB2 0.01 0.11 -0.03 -0.04 1.64 1.69 1xnnA1 LEU 797 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.58 1xnnA1 LEU 797 HG 0.09 -0.01 -0.04 -0.04 1.64 1.64 1xnnA1 LEU 797 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1xnnA1 LEU 797 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1xnnA1 GLN 798 H 0.02 0.22 -0.64 -0.55 8.47 7.52 1xnnA1 GLN 798 HA 0.07 0.07 0.33 -0.75 4.36 4.07 1xnnA1 GLN 798 HB2 0.08 0.13 -0.01 -0.04 2.15 2.31 1xnnA1 GLN 798 HB3 0.09 -0.09 0.16 -0.04 2.02 2.14 1xnnA1 GLN 798 HG2 0.09 0.01 0.02 -0.04 2.40 2.47 1xnnA1 GLN 798 HG3 0.08 0.09 -0.23 -0.04 2.39 2.30 1xnnA1 GLN 798 HE21 0.06 -0.06 -0.00 -0.04 6.97 6.93 1xnnA1 GLN 798 HE22 0.07 0.01 0.00 -0.04 7.69 7.73 1xnnA1 ILE 799 H 0.07 0.52 0.04 -0.55 8.25 8.33 1xnnA1 ILE 799 HA 0.16 0.03 0.55 -0.75 4.18 4.16 1xnnA1 ILE 799 HB 0.47 0.02 0.12 -0.04 1.89 2.45 1xnnA1 ILE 799 HG12 0.13 -0.01 -0.10 -0.04 1.49 1.48 1xnnA1 ILE 799 HG13 0.10 -0.00 -0.23 -0.04 1.21 1.04 1xnnA1 ILE 799 HG23 0.27 -0.01 -0.16 -0.04 0.93 0.99 1xnnA1 ILE 799 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 1xnnA1 THR 800 H 0.15 0.08 0.21 -0.55 8.28 8.17 1xnnA1 THR 800 HA 0.25 0.24 0.56 -0.75 4.39 4.69 1xnnA1 THR 800 HB 0.12 0.01 0.16 -0.04 4.32 4.57 1xnnA1 THR 800 HG23 0.11 0.07 0.09 -0.04 1.22 1.44 1xnnA1 PRO 801 HA -0.15 0.11 0.42 -0.51 4.44 4.32 1xnnA1 PRO 801 HB2 0.12 -0.01 0.08 -0.04 2.28 2.43 1xnnA1 PRO 801 HB3 0.20 0.08 0.09 -0.04 2.02 2.35 1xnnA1 PRO 801 HG2 0.18 0.06 0.10 -0.04 2.03 2.32 1xnnA1 PRO 801 HG3 0.44 0.11 0.09 -0.04 2.03 2.63 1xnnA1 PRO 801 HD2 0.15 0.07 0.23 -0.04 3.68 4.10 1xnnA1 PRO 801 HD3 0.27 0.23 0.25 -0.04 3.65 4.36 1xnnA1 GLN 802 H 0.07 0.15 -0.20 -0.55 8.47 7.95 1xnnA1 GLN 802 HA 0.03 0.09 0.40 -0.75 4.36 4.13 1xnnA1 GLN 802 HB2 0.07 0.02 0.05 -0.04 2.15 2.25 1xnnA1 GLN 802 HB3 0.06 0.02 -0.01 -0.04 2.02 2.05 1xnnA1 GLN 802 HG2 0.06 0.06 0.02 -0.04 2.40 2.49 1xnnA1 GLN 802 HG3 0.05 0.01 0.01 -0.04 2.39 2.41 1xnnA1 GLN 802 HE21 0.07 0.05 0.02 -0.04 6.97 7.06 1xnnA1 GLN 802 HE22 0.06 0.03 -0.04 -0.04 7.69 7.70 1xnnA1 GLU 803 H 0.06 0.12 -0.21 -0.55 8.60 8.02 1xnnA1 GLU 803 HA 0.07 0.06 0.43 -0.75 4.29 4.10 1xnnA1 GLU 803 HB2 0.10 0.07 0.10 -0.04 2.09 2.32 1xnnA1 GLU 803 HB3 0.10 0.02 -0.01 -0.04 1.99 2.06 1xnnA1 GLU 803 HG2 0.09 0.05 -0.04 -0.04 2.34 2.39 1xnnA1 GLU 803 HG3 0.09 -0.06 0.04 -0.04 2.34 2.37 1xnnA1 PHE 804 H -0.05 0.52 -0.25 -0.55 8.34 8.01 1xnnA1 PHE 804 HA -0.08 0.02 0.33 -0.75 4.62 4.13 1xnnA1 PHE 804 HB2 -1.46 0.02 0.00 -0.04 3.15 1.67 1xnnA1 PHE 804 HB3 -1.06 0.17 0.15 -0.04 3.06 2.28 1xnnA1 PHE 804 HD2 -0.82 0.02 -0.04 -0.04 7.28 6.40 1xnnA1 PHE 804 HE2 -0.47 0.04 -0.16 -0.04 7.38 6.75 1xnnA1 PHE 804 HZ -0.25 -0.01 -0.03 -0.04 7.32 6.99 1xnnA1 LEU 805 H -0.17 0.52 -0.11 -0.55 8.37 8.06 1xnnA1 LEU 805 HA -0.51 0.04 0.36 -0.75 4.35 3.49 1xnnA1 LEU 805 HB2 -0.05 0.06 0.11 -0.04 1.64 1.72 1xnnA1 LEU 805 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.47 1xnnA1 LEU 805 HG -0.01 0.19 0.06 -0.04 1.64 1.84 1xnnA1 LEU 805 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 1xnnA1 LEU 805 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1xnnA1 CYS 806 H 0.00 0.45 -0.25 -0.55 8.50 8.15 1xnnA1 CYS 806 HA 0.22 0.03 0.49 -0.75 4.58 4.57 1xnnA1 CYS 806 HB2 0.12 0.09 0.12 -0.04 2.97 3.26 1xnnA1 CYS 806 HB3 0.22 -0.05 -0.01 -0.04 2.97 3.08 1xnnA1 MET 807 H 0.02 0.60 -0.16 -0.55 8.47 8.39 1xnnA1 MET 807 HA 0.03 0.01 0.48 -0.75 4.52 4.29 1xnnA1 MET 807 HB2 0.26 0.13 0.16 -0.04 2.15 2.66 1xnnA1 MET 807 HB3 -0.08 -0.06 -0.03 -0.04 2.03 1.83 1xnnA1 MET 807 HG2 0.03 -0.07 -0.02 -0.04 2.63 2.53 1xnnA1 MET 807 HG3 0.10 0.18 0.04 -0.04 2.56 2.83 1xnnA1 MET 807 HE3 0.27 0.04 -0.28 -0.04 2.10 2.09 1xnnA1 LYS 808 H -0.14 0.65 -0.10 -0.55 8.42 8.27 1xnnA1 LYS 808 HA -0.16 -0.01 0.35 -0.75 4.32 3.75 1xnnA1 LYS 808 HB2 -0.46 0.04 0.06 -0.04 1.87 1.46 1xnnA1 LYS 808 HB3 -0.28 0.11 0.08 -0.04 1.79 1.65 1xnnA1 LYS 808 HG2 -0.52 0.02 -0.13 -0.04 1.46 0.79 1xnnA1 LYS 808 HG3 -0.13 -0.07 0.05 -0.04 1.46 1.28 1xnnA1 LYS 808 HD2 -0.38 0.00 -0.01 -0.04 1.69 1.26 1xnnA1 LYS 808 HD3 -0.07 -0.06 -0.03 -0.04 1.68 1.49 1xnnA1 LYS 808 HE2 -0.19 -0.00 -0.03 -0.04 2.99 2.73 1xnnA1 LYS 808 HE3 -0.74 0.01 -0.05 -0.04 2.99 2.16 1xnnA1 ALA 809 H 0.14 0.42 -0.29 -0.55 8.40 8.12 1xnnA1 ALA 809 HA 0.34 0.03 0.37 -0.75 4.34 4.33 1xnnA1 ALA 809 HB3 0.34 0.04 0.10 -0.04 1.41 1.85 1xnnA1 LEU 810 H 0.17 0.50 -0.19 -0.55 8.37 8.31 1xnnA1 LEU 810 HA 0.26 -0.01 0.36 -0.75 4.35 4.20 1xnnA1 LEU 810 HB2 0.23 0.05 0.07 -0.04 1.64 1.96 1xnnA1 LEU 810 HB3 0.10 0.12 0.10 -0.04 1.64 1.93 1xnnA1 LEU 810 HG 0.18 0.00 -0.17 -0.04 1.64 1.61 1xnnA1 LEU 810 HD13 0.22 -0.03 -0.05 -0.04 0.93 1.03 1xnnA1 LEU 810 HD23 0.33 -0.01 -0.06 -0.04 0.89 1.10 1xnnA1 LEU 811 H -0.04 0.50 -0.35 -0.55 8.37 7.94 1xnnA1 LEU 811 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 1xnnA1 LEU 811 HB2 -0.19 0.15 0.17 -0.04 1.64 1.73 1xnnA1 LEU 811 HB3 -0.09 -0.04 -0.11 -0.04 1.64 1.36 1xnnA1 LEU 811 HG -0.46 0.01 -0.01 -0.04 1.64 1.13 1xnnA1 LEU 811 HD13 -0.30 -0.04 -0.14 -0.04 0.93 0.41 1xnnA1 LEU 811 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 1xnnA1 LEU 812 H -0.08 0.46 -0.34 -0.55 8.37 7.87 1xnnA1 LEU 812 HA -0.03 -0.00 0.43 -0.75 4.35 3.99 1xnnA1 LEU 812 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 1xnnA1 LEU 812 HB3 -0.75 0.26 0.11 -0.04 1.64 1.22 1xnnA1 LEU 812 HG -0.63 -0.04 -0.23 -0.04 1.64 0.70 1xnnA1 LEU 812 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 1xnnA1 LEU 812 HD23 -0.64 -0.01 -0.02 -0.04 0.89 0.18 1xnnA1 PHE 813 H -0.10 0.44 -0.47 -0.55 8.34 7.66 1xnnA1 PHE 813 HA 0.34 0.10 0.77 -0.75 4.62 5.08 1xnnA1 PHE 813 HB2 -0.13 0.10 0.13 -0.04 3.15 3.21 1xnnA1 PHE 813 HB3 -0.44 -0.10 0.17 -0.04 3.06 2.65 1xnnA1 PHE 813 HD2 -0.16 -0.01 -0.05 -0.04 7.28 7.02 1xnnA1 PHE 813 HE2 -0.68 -0.03 -0.10 -0.04 7.38 6.52 1xnnA1 PHE 813 HZ -0.08 0.01 -0.10 -0.04 7.32 7.11 1xnnA1 SER 814 H 0.11 0.37 -0.45 -0.55 8.46 7.94 1xnnA1 SER 814 HA 0.08 0.20 1.03 -0.75 4.49 5.04 1xnnA1 SER 814 HB2 -0.03 0.09 0.12 -0.04 3.95 4.09 1xnnA1 SER 814 HB3 -0.09 -0.01 0.24 -0.04 3.93 4.03 1xnnA1 ILE 815 H 0.15 0.23 -0.19 -0.55 8.25 7.90 1xnnA1 ILE 815 HA -0.04 0.19 0.60 -0.75 4.18 4.17 1xnnA1 ILE 815 HB -0.00 0.06 -0.25 -0.04 1.89 1.65 1xnnA1 ILE 815 HG12 -0.12 -0.06 -0.46 -0.04 1.49 0.80 1xnnA1 ILE 815 HG13 -0.09 0.04 -0.55 -0.04 1.21 0.56 1xnnA1 ILE 815 HG23 0.13 0.01 -0.22 -0.04 0.93 0.81 1xnnA1 ILE 815 HD13 0.02 0.03 -0.19 -0.04 0.88 0.70 1xnnA1 ILE 816 H -0.11 0.59 0.13 -0.55 8.25 8.32 1xnnA1 ILE 816 HA -0.15 0.16 0.72 -0.75 4.18 4.15 1xnnA1 ILE 816 HB -0.27 -0.04 0.03 -0.04 1.89 1.57 1xnnA1 ILE 816 HG12 -0.09 -0.00 -0.14 -0.04 1.49 1.22 1xnnA1 ILE 816 HG13 -0.12 0.09 -0.29 -0.04 1.21 0.85 1xnnA1 ILE 816 HG23 -0.70 -0.03 -0.30 -0.04 0.93 -0.15 1xnnA1 ILE 816 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.57 1xnnA1 PRO 817 HA -0.17 0.23 0.69 -0.51 4.44 4.68 1xnnA1 PRO 817 HB2 -0.07 0.03 -0.05 -0.04 2.28 2.15 1xnnA1 PRO 817 HB3 -0.07 0.08 0.06 -0.04 2.02 2.05 1xnnA1 PRO 817 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 1xnnA1 PRO 817 HG3 -0.05 0.06 -0.01 -0.04 2.03 1.99 1xnnA1 PRO 817 HD2 -0.11 -0.01 0.01 -0.04 3.68 3.53 1xnnA1 PRO 817 HD3 -0.04 0.15 0.14 -0.04 3.65 3.86 1xnnA1 VAL 818 H -0.09 0.78 0.39 -0.55 8.24 8.77 1xnnA1 VAL 818 HA -0.05 0.07 0.43 -0.75 4.13 3.82 1xnnA1 VAL 818 HB -0.05 0.09 0.09 -0.04 2.12 2.22 1xnnA1 VAL 818 HG13 -0.04 0.04 0.03 -0.04 0.97 0.97 1xnnA1 VAL 818 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.92 1xnnA1 ASP 819 H -0.05 0.09 -0.28 -0.55 8.40 7.61 1xnnA1 ASP 819 HA -0.03 0.14 0.66 -0.75 4.63 4.65 1xnnA1 ASP 819 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 1xnnA1 ASP 819 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 1xnnA1 GLY 820 H -0.06 0.47 -0.55 -0.55 8.43 7.73 1xnnA1 GLY 820 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 1xnnA1 GLY 820 HA3 -0.05 0.08 0.38 -0.51 4.01 3.91 1xnnA1 LEU 821 H -0.09 0.02 0.13 -0.55 8.37 7.90 1xnnA1 LEU 821 HA -0.06 0.21 0.67 -0.75 4.35 4.42 1xnnA1 LEU 821 HB2 -0.08 -0.06 -0.06 -0.04 1.64 1.40 1xnnA1 LEU 821 HB3 -0.06 -0.15 0.08 -0.04 1.64 1.47 1xnnA1 LEU 821 HG -0.22 0.04 -0.05 -0.04 1.64 1.37 1xnnA1 LEU 821 HD13 -0.47 0.02 -0.00 -0.04 0.93 0.43 1xnnA1 LEU 821 HD23 -0.03 0.03 0.04 -0.04 0.89 0.88 1xnnA1 LYS 822 H -0.10 0.12 0.11 -0.55 8.42 8.00 1xnnA1 LYS 822 HA -0.16 0.18 0.40 -0.75 4.32 3.99 1xnnA1 LYS 822 HB2 -0.43 -0.14 0.11 -0.04 1.87 1.37 1xnnA1 LYS 822 HB3 -0.59 0.05 0.09 -0.04 1.79 1.31 1xnnA1 LYS 822 HG2 -0.16 0.11 0.04 -0.04 1.46 1.41 1xnnA1 LYS 822 HG3 -0.12 -0.01 0.07 -0.04 1.46 1.36 1xnnA1 LYS 822 HD2 -0.13 -0.17 0.02 -0.04 1.69 1.37 1xnnA1 LYS 822 HD3 -0.26 0.04 0.03 -0.04 1.68 1.45 1xnnA1 LYS 822 HE2 -0.05 0.07 0.00 -0.04 2.99 2.97 1xnnA1 LYS 822 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1xnnA1 ASN 823 H -0.10 0.02 -0.42 -0.55 8.53 7.49 1xnnA1 ASN 823 HA -0.21 0.24 0.73 -0.75 4.76 4.77 1xnnA1 ASN 823 HB2 -0.19 0.05 -0.08 -0.04 2.88 2.62 1xnnA1 ASN 823 HB3 -0.12 -0.09 0.23 -0.04 2.79 2.77 1xnnA1 ASN 823 HD21 -1.17 0.05 0.04 -0.04 7.03 5.91 1xnnA1 ASN 823 HD22 -0.36 0.01 0.04 -0.04 7.74 7.39 1xnnA1 GLN 824 H -0.08 0.40 -0.05 -0.55 8.47 8.20 1xnnA1 GLN 824 HA 0.04 0.02 0.42 -0.75 4.36 4.08 1xnnA1 GLN 824 HB2 -0.04 0.08 0.16 -0.04 2.15 2.31 1xnnA1 GLN 824 HB3 0.02 0.07 -0.05 -0.04 2.02 2.02 1xnnA1 GLN 824 HG2 -0.05 -0.23 0.18 -0.04 2.40 2.26 1xnnA1 GLN 824 HG3 -0.02 0.15 0.05 -0.04 2.39 2.53 1xnnA1 GLN 824 HE21 0.15 0.07 -0.02 -0.04 6.97 7.13 1xnnA1 GLN 824 HE22 0.08 0.02 -0.04 -0.04 7.69 7.70 1xnnA1 LYS 825 H -0.05 0.15 -0.12 -0.55 8.42 7.84 1xnnA1 LYS 825 HA 0.07 0.08 0.35 -0.75 4.32 4.07 1xnnA1 LYS 825 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 1xnnA1 LYS 825 HB3 0.13 0.07 -0.07 -0.04 1.79 1.87 1xnnA1 LYS 825 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 1xnnA1 LYS 825 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 1xnnA1 LYS 825 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1xnnA1 LYS 825 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1xnnA1 LYS 825 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1xnnA1 LYS 825 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1xnnA1 PHE 826 H 0.07 0.18 -0.28 -0.55 8.34 7.75 1xnnA1 PHE 826 HA -0.01 0.09 0.48 -0.75 4.62 4.43 1xnnA1 PHE 826 HB2 0.04 0.03 0.14 -0.04 3.15 3.31 1xnnA1 PHE 826 HB3 0.00 0.08 -0.07 -0.04 3.06 3.03 1xnnA1 PHE 826 HD2 0.01 0.03 -0.03 -0.04 7.28 7.24 1xnnA1 PHE 826 HE2 0.01 0.00 -0.00 -0.04 7.38 7.35 1xnnA1 PHE 826 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 1xnnA1 PHE 827 H 0.28 0.28 -0.07 -0.55 8.34 8.28 1xnnA1 PHE 827 HA 0.01 0.07 0.42 -0.75 4.62 4.37 1xnnA1 PHE 827 HB2 0.06 -0.08 0.11 -0.04 3.15 3.20 1xnnA1 PHE 827 HB3 0.03 0.13 0.19 -0.04 3.06 3.37 1xnnA1 PHE 827 HD2 0.10 -0.02 -0.11 -0.04 7.28 7.21 1xnnA1 PHE 827 HE2 0.20 0.07 -0.05 -0.04 7.38 7.57 1xnnA1 PHE 827 HZ 0.16 0.09 -0.22 -0.04 7.32 7.31 1xnnA1 ASP 828 H 0.17 0.50 -0.11 -0.55 8.40 8.42 1xnnA1 ASP 828 HA -0.03 0.07 0.45 -0.75 4.63 4.37 1xnnA1 ASP 828 HB2 0.07 0.07 0.08 -0.04 2.71 2.89 1xnnA1 ASP 828 HB3 0.03 -0.01 -0.00 -0.04 2.70 2.68 1xnnA1 GLU 829 H 0.01 0.39 -0.26 -0.55 8.60 8.20 1xnnA1 GLU 829 HA -0.05 0.03 0.51 -0.75 4.29 4.04 1xnnA1 GLU 829 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 1xnnA1 GLU 829 HB3 -0.01 0.13 0.20 -0.04 1.99 2.27 1xnnA1 GLU 829 HG2 -0.07 -0.02 -0.02 -0.04 2.34 2.19 1xnnA1 GLU 829 HG3 -0.08 0.02 -0.29 -0.04 2.34 1.94 1xnnA1 LEU 830 H -0.17 0.49 -0.11 -0.55 8.37 8.04 1xnnA1 LEU 830 HA -0.14 0.02 0.43 -0.75 4.35 3.91 1xnnA1 LEU 830 HB2 -0.19 0.08 0.10 -0.04 1.64 1.58 1xnnA1 LEU 830 HB3 -0.59 0.06 0.10 -0.04 1.64 1.18 1xnnA1 LEU 830 HG -0.62 -0.00 -0.12 -0.04 1.64 0.86 1xnnA1 LEU 830 HD13 0.06 0.04 -0.02 -0.04 0.93 0.97 1xnnA1 LEU 830 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.64 1xnnA1 ARG 831 H -0.51 0.62 -0.09 -0.55 8.46 7.93 1xnnA1 ARG 831 HA -0.41 0.06 0.43 -0.75 4.34 3.66 1xnnA1 ARG 831 HB2 -0.71 0.07 0.15 -0.04 1.90 1.36 1xnnA1 ARG 831 HB3 -0.31 0.01 0.17 -0.04 1.80 1.63 1xnnA1 ARG 831 HG2 -0.07 -0.09 -0.27 -0.04 1.67 1.21 1xnnA1 ARG 831 HG3 -0.06 0.05 0.04 -0.04 1.67 1.66 1xnnA1 ARG 831 HD2 0.03 0.17 0.04 -0.04 3.22 3.42 1xnnA1 ARG 831 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1xnnA1 MET 832 H -0.13 0.50 -0.21 -0.55 8.47 8.09 1xnnA1 MET 832 HA -0.01 -0.00 0.41 -0.75 4.52 4.17 1xnnA1 MET 832 HB2 -0.03 0.02 0.15 -0.04 2.15 2.24 1xnnA1 MET 832 HB3 -0.06 0.14 0.20 -0.04 2.03 2.27 1xnnA1 MET 832 HG2 -0.05 0.01 -0.31 -0.04 2.63 2.24 1xnnA1 MET 832 HG3 -0.02 -0.07 0.02 -0.04 2.56 2.44 1xnnA1 MET 832 HE3 -0.04 0.01 0.00 -0.04 2.10 2.03 1xnnA1 ASN 833 H -0.09 0.47 -0.34 -0.55 8.53 8.01 1xnnA1 ASN 833 HA -0.13 -0.01 0.51 -0.75 4.76 4.38 1xnnA1 ASN 833 HB2 -0.14 0.18 0.15 -0.04 2.88 3.03 1xnnA1 ASN 833 HB3 -0.26 -0.07 0.02 -0.04 2.79 2.43 1xnnA1 ASN 833 HD21 -0.10 -0.07 -0.02 -0.04 7.03 6.80 1xnnA1 ASN 833 HD22 -0.12 -0.01 -0.04 -0.04 7.74 7.53 1xnnA1 TYR 834 H 0.08 0.50 -0.19 -0.55 8.29 8.14 1xnnA1 TYR 834 HA -0.13 0.02 0.60 -0.75 4.56 4.29 1xnnA1 TYR 834 HB2 -0.03 0.17 0.16 -0.04 3.06 3.31 1xnnA1 TYR 834 HB3 0.16 -0.04 -0.01 -0.04 2.98 3.04 1xnnA1 TYR 834 HD2 0.05 0.24 0.02 -0.04 7.15 7.41 1xnnA1 TYR 834 HE2 0.15 0.01 -0.03 -0.04 6.85 6.95 1xnnA1 ILE 835 H 0.09 0.49 -0.15 -0.55 8.25 8.13 1xnnA1 ILE 835 HA 0.24 0.06 0.50 -0.75 4.18 4.22 1xnnA1 ILE 835 HB 0.11 0.14 0.18 -0.04 1.89 2.28 1xnnA1 ILE 835 HG12 0.46 -0.04 0.01 -0.04 1.49 1.87 1xnnA1 ILE 835 HG13 0.18 0.19 0.03 -0.04 1.21 1.58 1xnnA1 ILE 835 HG23 0.30 -0.03 -0.12 -0.04 0.93 1.04 1xnnA1 ILE 835 HD13 0.17 -0.02 -0.06 -0.04 0.88 0.94 1xnnA1 LYS 836 H -0.02 0.50 -0.15 -0.55 8.42 8.21 1xnnA1 LYS 836 HA -0.04 0.00 0.41 -0.75 4.32 3.94 1xnnA1 LYS 836 HB2 -0.12 0.14 0.09 -0.04 1.87 1.94 1xnnA1 LYS 836 HB3 -0.09 -0.06 0.06 -0.04 1.79 1.66 1xnnA1 LYS 836 HG2 -0.04 0.55 0.18 -0.04 1.46 2.11 1xnnA1 LYS 836 HG3 -0.06 -0.06 0.02 -0.04 1.46 1.32 1xnnA1 LYS 836 HD2 -0.06 -0.04 0.01 -0.04 1.69 1.56 1xnnA1 LYS 836 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.45 1xnnA1 LYS 836 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1xnnA1 LYS 836 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.87 1xnnA1 GLU 837 H -0.16 0.32 -0.44 -0.55 8.60 7.77 1xnnA1 GLU 837 HA -0.21 0.02 0.54 -0.75 4.29 3.88 1xnnA1 GLU 837 HB2 -0.34 0.17 0.17 -0.04 2.09 2.05 1xnnA1 GLU 837 HB3 -0.51 -0.09 0.04 -0.04 1.99 1.39 1xnnA1 GLU 837 HG2 -0.69 0.49 0.17 -0.04 2.34 2.27 1xnnA1 GLU 837 HG3 -2.18 -0.03 0.03 -0.04 2.34 0.13 1xnnA1 LEU 838 H 0.07 0.52 -0.19 -0.55 8.37 8.22 1xnnA1 LEU 838 HA 0.13 -0.00 0.41 -0.75 4.35 4.13 1xnnA1 LEU 838 HB2 0.16 0.07 0.07 -0.04 1.64 1.90 1xnnA1 LEU 838 HB3 0.21 0.19 0.17 -0.04 1.64 2.17 1xnnA1 LEU 838 HG 0.20 -0.04 -0.27 -0.04 1.64 1.49 1xnnA1 LEU 838 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 1xnnA1 LEU 838 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1xnnA1 ASP 839 H 0.09 0.46 -0.24 -0.55 8.40 8.16 1xnnA1 ASP 839 HA 0.09 0.00 0.39 -0.75 4.63 4.36 1xnnA1 ASP 839 HB2 -0.07 0.11 0.10 -0.04 2.71 2.80 1xnnA1 ASP 839 HB3 -0.06 0.14 0.09 -0.04 2.70 2.83 1xnnA1 ARG 840 H -0.00 0.38 -0.37 -0.55 8.46 7.92 1xnnA1 ARG 840 HA -0.00 0.02 0.52 -0.75 4.34 4.12 1xnnA1 ARG 840 HB2 -0.02 0.17 0.23 -0.04 1.90 2.24 1xnnA1 ARG 840 HB3 -0.00 -0.08 0.01 -0.04 1.80 1.69 1xnnA1 ARG 840 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.57 1xnnA1 ARG 840 HG3 -0.06 0.35 0.14 -0.04 1.67 2.06 1xnnA1 ARG 840 HD2 -0.09 -0.02 0.05 -0.04 3.22 3.12 1xnnA1 ARG 840 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 1xnnA1 ILE 841 H 0.06 0.59 -0.02 -0.55 8.25 8.34 1xnnA1 ILE 841 HA 0.06 -0.00 0.36 -0.75 4.18 3.84 1xnnA1 ILE 841 HB 0.11 0.05 0.10 -0.04 1.89 2.10 1xnnA1 ILE 841 HG12 0.09 -0.03 -0.17 -0.04 1.49 1.34 1xnnA1 ILE 841 HG13 0.08 0.02 0.03 -0.04 1.21 1.30 1xnnA1 ILE 841 HG23 0.10 0.07 -0.11 -0.04 0.93 0.94 1xnnA1 ILE 841 HD13 0.08 -0.02 0.02 -0.04 0.88 0.92 1xnnA1 ILE 842 H 0.07 0.16 -0.81 -0.55 8.25 7.12 1xnnA1 ILE 842 HA 0.07 0.10 0.65 -0.75 4.18 4.25 1xnnA1 ILE 842 HB 0.10 0.13 0.10 -0.04 1.89 2.18 1xnnA1 ILE 842 HG12 0.10 -0.04 -0.07 -0.04 1.49 1.44 1xnnA1 ILE 842 HG13 0.12 0.19 -0.05 -0.04 1.21 1.42 1xnnA1 ILE 842 HG23 0.10 -0.04 -0.10 -0.04 0.93 0.85 1xnnA1 ILE 842 HD13 0.22 -0.05 -0.14 -0.04 0.88 0.86 1xnnA1 ALA 843 H 0.03 0.29 0.03 -0.55 8.40 8.21 1xnnA1 ALA 843 HA 0.02 -0.04 0.48 -0.75 4.34 4.04 1xnnA1 ALA 843 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 1xnnA1 CYS 844 H 0.03 0.58 -0.02 -0.55 8.50 8.55 1xnnA1 CYS 844 HA 0.02 -0.07 0.32 -0.75 4.58 4.09 1xnnA1 CYS 844 HB2 0.04 0.09 -0.10 -0.04 2.97 2.96 1xnnA1 CYS 844 HB3 0.03 -0.06 0.02 -0.04 2.97 2.92 1xnnA1 LYS 845 H 0.02 0.01 0.12 -0.55 8.42 8.02 1xnnA1 LYS 845 HA 0.02 -0.01 0.37 -0.75 4.32 3.94 1xnnA1 ARG 846 H 0.03 0.06 0.11 -0.55 8.46 8.10 1xnnA1 ARG 846 HA 0.04 -0.04 0.50 -0.75 4.34 4.08 1xnnA1 LYS 847 H 0.04 0.37 0.15 -0.55 8.42 8.41 1xnnA1 LYS 847 HA 0.04 0.04 0.43 -0.75 4.32 4.08 1xnnA1 LYS 847 HB2 0.03 0.10 0.15 -0.04 1.87 2.10 1xnnA1 LYS 847 HB3 0.03 -0.26 0.21 -0.04 1.79 1.73 1xnnA1 LYS 847 HG2 0.05 0.54 0.20 -0.04 1.46 2.20 1xnnA1 LYS 847 HG3 0.04 -0.12 0.02 -0.04 1.46 1.36 1xnnA1 LYS 847 HD2 0.07 -0.09 0.04 -0.04 1.69 1.66 1xnnA1 LYS 847 HD3 0.05 -0.12 0.07 -0.04 1.68 1.64 1xnnA1 LYS 847 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 1xnnA1 LYS 847 HE3 0.05 0.01 -0.19 -0.04 2.99 2.81 1xnnA1 ASN 848 H 0.02 0.04 0.08 -0.55 8.53 8.13 1xnnA1 ASN 848 HA 0.02 0.06 0.43 -0.75 4.76 4.51 1xnnA1 PRO 849 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1xnnA1 PRO 849 HB2 0.01 -0.16 0.12 -0.04 2.28 2.21 1xnnA1 PRO 849 HB3 0.01 0.08 0.13 -0.04 2.02 2.21 1xnnA1 PRO 849 HG2 0.02 -0.03 -0.19 -0.04 2.03 1.80 1xnnA1 PRO 849 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 1xnnA1 PRO 849 HD2 0.02 -0.06 0.19 -0.04 3.68 3.80 1xnnA1 PRO 849 HD3 0.02 0.19 0.13 -0.04 3.65 3.95 1xnnA1 THR 850 H 0.01 0.06 0.16 -0.55 8.28 7.97 1xnnA1 THR 850 HA 0.00 0.26 0.73 -0.75 4.39 4.62 1xnnA1 THR 850 HB 0.00 0.05 0.10 -0.04 4.32 4.43 1xnnA1 THR 850 HG23 0.00 -0.01 0.09 -0.04 1.22 1.26 1xnnA1 SER 851 H 0.01 0.07 0.03 -0.55 8.46 8.02 1xnnA1 SER 851 HA 0.00 0.25 0.92 -0.75 4.49 4.91 1xnnA1 SER 851 HB2 0.00 0.07 0.04 -0.04 3.95 4.03 1xnnA1 SER 851 HB3 0.00 0.00 0.24 -0.04 3.93 4.13 1xnnA1 CYS 852 H 0.01 0.38 -0.08 -0.55 8.50 8.26 1xnnA1 CYS 852 HA 0.04 0.09 0.56 -0.75 4.58 4.51 1xnnA1 CYS 852 HB2 0.05 -0.00 0.16 -0.04 2.97 3.14 1xnnA1 CYS 852 HB3 0.03 0.09 0.01 -0.04 2.97 3.06 1xnnA1 SER 853 H 0.04 0.26 -0.91 -0.55 8.46 7.30 1xnnA1 SER 853 HA 0.12 0.12 0.43 -0.75 4.49 4.40 1xnnA1 SER 853 HB2 0.03 0.05 -0.02 -0.04 3.95 3.97 1xnnA1 SER 853 HB3 0.08 0.04 0.05 -0.04 3.93 4.06 1xnnA1 ARG 854 H 0.07 0.16 -0.22 -0.55 8.46 7.91 1xnnA1 ARG 854 HA 0.11 0.12 0.50 -0.75 4.34 4.32 1xnnA1 ARG 854 HB2 0.03 0.03 0.08 -0.04 1.90 2.00 1xnnA1 ARG 854 HB3 0.05 -0.01 0.12 -0.04 1.80 1.92 1xnnA1 ARG 854 HG2 0.08 -0.01 -0.07 -0.04 1.67 1.63 1xnnA1 ARG 854 HG3 0.04 0.03 -0.02 -0.04 1.67 1.68 1xnnA1 ARG 854 HD2 0.06 -0.06 -0.06 -0.04 3.22 3.12 1xnnA1 ARG 854 HD3 0.08 0.01 -0.52 -0.04 3.22 2.75 1xnnA1 ARG 855 H 0.11 0.14 -0.11 -0.55 8.46 8.04 1xnnA1 ARG 855 HA 0.09 0.13 0.44 -0.75 4.34 4.25 1xnnA1 ARG 855 HB2 0.08 -0.05 0.12 -0.04 1.90 2.02 1xnnA1 ARG 855 HB3 0.11 0.07 -0.01 -0.04 1.80 1.93 1xnnA1 ARG 855 HG2 0.07 0.03 0.04 -0.04 1.67 1.76 1xnnA1 ARG 855 HG3 0.07 0.07 0.02 -0.04 1.67 1.80 1xnnA1 ARG 855 HD2 0.08 -0.03 -0.09 -0.04 3.22 3.13 1xnnA1 ARG 855 HD3 0.06 -0.06 0.10 -0.04 3.22 3.28 1xnnA1 PHE 856 H 0.24 0.27 -0.21 -0.55 8.34 8.09 1xnnA1 PHE 856 HA -0.00 0.09 0.41 -0.75 4.62 4.36 1xnnA1 PHE 856 HB2 0.01 0.07 0.08 -0.04 3.15 3.27 1xnnA1 PHE 856 HB3 0.04 0.02 0.06 -0.04 3.06 3.14 1xnnA1 PHE 856 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.12 1xnnA1 PHE 856 HE2 -0.08 0.04 -0.06 -0.04 7.38 7.23 1xnnA1 PHE 856 HZ -0.10 0.02 -0.04 -0.04 7.32 7.16 1xnnA1 TYR 857 H 0.30 0.39 -0.32 -0.55 8.29 8.11 1xnnA1 TYR 857 HA 0.07 -0.00 0.38 -0.75 4.56 4.25 1xnnA1 TYR 857 HB2 0.12 0.11 0.17 -0.04 3.06 3.42 1xnnA1 TYR 857 HB3 0.05 0.09 0.22 -0.04 2.98 3.31 1xnnA1 TYR 857 HD2 0.13 0.03 -0.06 -0.04 7.15 7.21 1xnnA1 TYR 857 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.76 1xnnA1 GLN 858 H 0.10 0.49 -0.18 -0.55 8.47 8.34 1xnnA1 GLN 858 HA -0.23 0.03 0.53 -0.75 4.36 3.94 1xnnA1 GLN 858 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 1xnnA1 GLN 858 HB3 0.07 -0.02 0.08 -0.04 2.02 2.10 1xnnA1 GLN 858 HG2 0.09 0.27 0.27 -0.04 2.40 2.99 1xnnA1 GLN 858 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 1xnnA1 GLN 858 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 1xnnA1 GLN 858 HE22 0.11 -0.03 -0.01 -0.04 7.69 7.72 1xnnA1 LEU 859 H -0.11 0.44 -0.23 -0.55 8.37 7.92 1xnnA1 LEU 859 HA -0.07 0.06 0.50 -0.75 4.35 4.09 1xnnA1 LEU 859 HB2 -0.23 0.07 0.14 -0.04 1.64 1.59 1xnnA1 LEU 859 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.45 1xnnA1 LEU 859 HG 0.00 0.26 0.07 -0.04 1.64 1.94 1xnnA1 LEU 859 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1xnnA1 LEU 859 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.83 1xnnA1 THR 860 H -0.46 0.62 -0.10 -0.55 8.28 7.78 1xnnA1 THR 860 HA -0.45 0.04 0.44 -0.75 4.39 3.66 1xnnA1 THR 860 HB -0.73 -0.11 0.04 -0.04 4.32 3.49 1xnnA1 THR 860 HG23 -1.74 0.03 0.02 -0.04 1.22 -0.51 1xnnA1 LYS 861 H -0.28 0.41 -0.30 -0.55 8.42 7.70 1xnnA1 LYS 861 HA -0.14 -0.02 0.47 -0.75 4.32 3.87 1xnnA1 LYS 861 HB2 -0.38 0.11 0.21 -0.04 1.87 1.77 1xnnA1 LYS 861 HB3 -0.21 -0.00 -0.05 -0.04 1.79 1.49 1xnnA1 LYS 861 HG2 -1.21 0.01 0.02 -0.04 1.46 0.24 1xnnA1 LYS 861 HG3 -0.67 -0.02 -0.01 -0.04 1.46 0.72 1xnnA1 LYS 861 HD2 -0.20 0.01 0.00 -0.04 1.69 1.47 1xnnA1 LYS 861 HD3 -0.35 -0.05 0.03 -0.04 1.68 1.27 1xnnA1 LYS 861 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.77 1xnnA1 LYS 861 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 1xnnA1 LEU 862 H -0.11 0.49 -0.22 -0.55 8.37 7.99 1xnnA1 LEU 862 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1xnnA1 LEU 862 HB2 -0.05 0.04 0.11 -0.04 1.64 1.69 1xnnA1 LEU 862 HB3 -0.03 0.13 0.17 -0.04 1.64 1.88 1xnnA1 LEU 862 HG 0.07 -0.01 -0.28 -0.04 1.64 1.38 1xnnA1 LEU 862 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.75 1xnnA1 LEU 862 HD23 -0.15 -0.00 -0.10 -0.04 0.89 0.60 1xnnA1 LEU 863 H -0.04 0.47 -0.17 -0.55 8.37 8.08 1xnnA1 LEU 863 HA -0.13 0.04 0.49 -0.75 4.35 4.00 1xnnA1 LEU 863 HB2 0.03 0.06 0.16 -0.04 1.64 1.84 1xnnA1 LEU 863 HB3 0.00 0.00 -0.03 -0.04 1.64 1.57 1xnnA1 LEU 863 HG -0.09 0.07 0.02 -0.04 1.64 1.60 1xnnA1 LEU 863 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1xnnA1 LEU 863 HD23 -0.51 -0.02 -0.05 -0.04 0.89 0.28 1xnnA1 ASP 864 H 0.09 0.47 -0.17 -0.55 8.40 8.25 1xnnA1 ASP 864 HA 0.13 0.04 0.51 -0.75 4.63 4.56 1xnnA1 ASP 864 HB2 0.15 0.18 0.23 -0.04 2.71 3.23 1xnnA1 ASP 864 HB3 0.29 -0.03 0.02 -0.04 2.70 2.93 1xnnA1 SER 865 H 0.05 0.40 -0.37 -0.55 8.46 7.99 1xnnA1 SER 865 HA 0.08 0.01 0.41 -0.75 4.49 4.24 1xnnA1 SER 865 HB2 0.06 -0.09 0.10 -0.04 3.95 3.97 1xnnA1 SER 865 HB3 0.04 0.06 0.12 -0.04 3.93 4.10 1xnnA1 VAL 866 H 0.03 0.41 -0.54 -0.55 8.24 7.59 1xnnA1 VAL 866 HA 0.04 0.02 0.52 -0.75 4.13 3.96 1xnnA1 VAL 866 HB -0.05 0.21 0.16 -0.04 2.12 2.39 1xnnA1 VAL 866 HG13 0.00 -0.04 -0.00 -0.04 0.97 0.89 1xnnA1 VAL 866 HG23 0.04 0.04 0.05 -0.04 0.95 1.04 1xnnA1 GLN 867 H 0.02 0.36 -0.07 -0.55 8.47 8.22 1xnnA1 GLN 867 HA -0.01 -0.03 0.38 -0.75 4.36 3.95 1xnnA1 GLN 867 HB2 0.12 0.20 0.16 -0.04 2.15 2.59 1xnnA1 GLN 867 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 1xnnA1 GLN 867 HG2 -0.18 0.10 0.16 -0.04 2.40 2.44 1xnnA1 GLN 867 HG3 -0.59 0.01 0.06 -0.04 2.39 1.83 1xnnA1 GLN 867 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.84 1xnnA1 GLN 867 HE22 -0.13 0.07 0.06 -0.04 7.69 7.65 1xnnA1 PRO 868 HA 0.08 0.06 0.50 -0.51 4.44 4.57 1xnnA1 PRO 868 HB2 0.05 0.07 -0.00 -0.04 2.28 2.35 1xnnA1 PRO 868 HB3 0.05 -0.01 0.06 -0.04 2.02 2.08 1xnnA1 PRO 868 HG2 0.09 0.04 0.03 -0.04 2.03 2.14 1xnnA1 PRO 868 HG3 0.14 0.02 0.02 -0.04 2.03 2.16 1xnnA1 PRO 868 HD2 0.11 0.17 -0.18 -0.04 3.68 3.74 1xnnA1 PRO 868 HD3 0.26 0.23 0.14 -0.04 3.65 4.24 1xnnA1 ILE 869 H 0.03 0.39 -0.32 -0.55 8.25 7.80 1xnnA1 ILE 869 HA 0.00 0.00 0.50 -0.75 4.18 3.93 1xnnA1 ILE 869 HB -0.00 0.17 0.17 -0.04 1.89 2.19 1xnnA1 ILE 869 HG12 0.01 -0.11 -0.02 -0.04 1.49 1.33 1xnnA1 ILE 869 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 1xnnA1 ILE 869 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1xnnA1 ILE 869 HD13 0.03 0.00 -0.07 -0.04 0.88 0.81 1xnnA1 ALA 870 H -0.03 0.73 0.02 -0.55 8.40 8.57 1xnnA1 ALA 870 HA -0.21 -0.03 0.31 -0.75 4.34 3.66 1xnnA1 ALA 870 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 1xnnA1 ARG 871 H 0.01 0.57 -0.25 -0.55 8.46 8.24 1xnnA1 ARG 871 HA 0.23 0.01 0.43 -0.75 4.34 4.26 1xnnA1 ARG 871 HB2 0.11 0.05 0.11 -0.04 1.90 2.13 1xnnA1 ARG 871 HB3 0.07 0.14 0.18 -0.04 1.80 2.15 1xnnA1 ARG 871 HG2 0.07 0.00 -0.01 -0.04 1.67 1.69 1xnnA1 ARG 871 HG3 0.08 -0.07 -0.26 -0.04 1.67 1.38 1xnnA1 ARG 871 HD2 0.11 -0.07 0.02 -0.04 3.22 3.25 1xnnA1 ARG 871 HD3 0.08 0.06 0.00 -0.04 3.22 3.32 1xnnA1 GLU 872 H 0.03 0.49 -0.17 -0.55 8.60 8.39 1xnnA1 GLU 872 HA 0.09 0.03 0.50 -0.75 4.29 4.16 1xnnA1 GLU 872 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 1xnnA1 GLU 872 HB3 0.05 -0.11 0.05 -0.04 1.99 1.94 1xnnA1 GLU 872 HG2 0.03 0.38 0.16 -0.04 2.34 2.87 1xnnA1 GLU 872 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 1xnnA1 LEU 873 H -0.03 0.52 -0.19 -0.55 8.37 8.12 1xnnA1 LEU 873 HA 0.08 -0.01 0.50 -0.75 4.35 4.17 1xnnA1 LEU 873 HB2 -0.17 0.14 0.14 -0.04 1.64 1.71 1xnnA1 LEU 873 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.45 1xnnA1 LEU 873 HG -0.07 0.09 -0.00 -0.04 1.64 1.62 1xnnA1 LEU 873 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1xnnA1 LEU 873 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1xnnA1 HIS 874 H 0.01 0.61 -0.12 -0.55 8.41 8.36 1xnnA1 HIS 874 HA 0.15 -0.01 0.47 -0.75 4.63 4.48 1xnnA1 HIS 874 HB2 0.07 0.15 0.24 -0.04 3.26 3.68 1xnnA1 HIS 874 HB3 0.08 -0.04 -0.02 -0.04 3.20 3.18 1xnnA1 HIS 874 HD2 0.15 -0.07 0.02 -0.04 6.97 7.02 1xnnA1 HIS 874 HE1 0.06 0.07 -0.04 -0.04 7.75 7.79 1xnnA1 GLN 875 H 0.20 0.59 -0.12 -0.55 8.47 8.60 1xnnA1 GLN 875 HA 0.16 0.02 0.45 -0.75 4.36 4.24 1xnnA1 GLN 875 HB2 0.11 0.11 0.16 -0.04 2.15 2.49 1xnnA1 GLN 875 HB3 0.16 0.09 0.17 -0.04 2.02 2.39 1xnnA1 GLN 875 HG2 0.10 -0.00 0.01 -0.04 2.40 2.46 1xnnA1 GLN 875 HG3 0.14 -0.05 -0.13 -0.04 2.39 2.31 1xnnA1 GLN 875 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 1xnnA1 GLN 875 HE22 0.04 0.04 0.03 -0.04 7.69 7.76 1xnnA1 PHE 876 H 0.31 0.53 -0.17 -0.55 8.34 8.45 1xnnA1 PHE 876 HA 0.13 0.01 0.45 -0.75 4.62 4.45 1xnnA1 PHE 876 HB2 0.09 0.01 0.14 -0.04 3.15 3.35 1xnnA1 PHE 876 HB3 0.09 0.07 0.17 -0.04 3.06 3.35 1xnnA1 PHE 876 HD2 0.10 0.02 -0.12 -0.04 7.28 7.24 1xnnA1 PHE 876 HE2 0.11 0.05 -0.04 -0.04 7.38 7.46 1xnnA1 PHE 876 HZ 0.28 0.11 -0.04 -0.04 7.32 7.63 1xnnA1 ALA 877 H 0.33 0.60 -0.23 -0.55 8.40 8.56 1xnnA1 ALA 877 HA 0.28 -0.01 0.42 -0.75 4.34 4.27 1xnnA1 ALA 877 HB3 0.32 0.02 0.11 -0.04 1.41 1.83 1xnnA1 PHE 878 H 0.32 0.61 -0.11 -0.55 8.34 8.60 1xnnA1 PHE 878 HA 0.01 0.02 0.41 -0.75 4.62 4.31 1xnnA1 PHE 878 HB2 0.06 0.05 0.12 -0.04 3.15 3.34 1xnnA1 PHE 878 HB3 0.05 0.09 0.20 -0.04 3.06 3.37 1xnnA1 PHE 878 HD2 0.01 0.09 -0.03 -0.04 7.28 7.31 1xnnA1 PHE 878 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1xnnA1 PHE 878 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25 1xnnA1 ASP 879 H 0.18 0.63 -0.04 -0.55 8.40 8.63 1xnnA1 ASP 879 HA -0.11 -0.00 0.39 -0.75 4.63 4.16 1xnnA1 ASP 879 HB2 -0.07 0.10 0.15 -0.04 2.71 2.84 1xnnA1 ASP 879 HB3 -0.05 -0.06 -0.01 -0.04 2.70 2.54 1xnnA1 LEU 880 H -0.18 0.55 -0.27 -0.55 8.37 7.92 1xnnA1 LEU 880 HA -0.07 -0.01 0.40 -0.75 4.35 3.92 1xnnA1 LEU 880 HB2 -0.42 0.07 0.10 -0.04 1.64 1.36 1xnnA1 LEU 880 HB3 0.12 0.10 0.12 -0.04 1.64 1.93 1xnnA1 LEU 880 HG 0.45 -0.02 -0.21 -0.04 1.64 1.82 1xnnA1 LEU 880 HD13 0.24 -0.02 -0.04 -0.04 0.93 1.07 1xnnA1 LEU 880 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1xnnA1 LEU 881 H -0.21 0.65 -0.06 -0.55 8.37 8.20 1xnnA1 LEU 881 HA -1.12 -0.02 0.41 -0.75 4.35 2.86 1xnnA1 LEU 881 HB2 -0.79 -0.01 0.10 -0.04 1.64 0.89 1xnnA1 LEU 881 HB3 -0.40 0.15 0.15 -0.04 1.64 1.51 1xnnA1 LEU 881 HG -0.36 0.01 -0.25 -0.04 1.64 1.00 1xnnA1 LEU 881 HD13 -0.83 -0.03 0.05 -0.04 0.93 0.08 1xnnA1 LEU 881 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.61 1xnnA1 ILE 882 H -0.36 0.54 -0.18 -0.55 8.25 7.71 1xnnA1 ILE 882 HA -0.13 0.01 0.42 -0.75 4.18 3.72 1xnnA1 ILE 882 HB -0.24 0.13 0.13 -0.04 1.89 1.87 1xnnA1 ILE 882 HG12 -0.90 0.36 0.09 -0.04 1.49 1.00 1xnnA1 ILE 882 HG13 -0.71 -0.06 -0.00 -0.04 1.21 0.39 1xnnA1 ILE 882 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.71 1xnnA1 ILE 882 HD13 -0.39 -0.02 0.00 -0.04 0.88 0.43 1xnnA1 LYS 883 H -0.08 0.44 -0.24 -0.55 8.42 7.98 1xnnA1 LYS 883 HA 0.10 0.15 0.93 -0.75 4.32 4.74 1xnnA1 LYS 883 HB2 0.02 -0.12 0.19 -0.04 1.87 1.92 1xnnA1 LYS 883 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1xnnA1 LYS 883 HG2 -0.04 0.37 0.13 -0.04 1.46 1.88 1xnnA1 LYS 883 HG3 0.02 -0.07 -0.10 -0.04 1.46 1.27 1xnnA1 LYS 883 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 1xnnA1 LYS 883 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1xnnA1 LYS 883 HE2 -0.09 0.04 -0.19 -0.04 2.99 2.70 1xnnA1 LYS 883 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.82 1xnnA1 SER 884 H -0.10 0.42 -0.31 -0.55 8.46 7.93 1xnnA1 SER 884 HA 0.11 -0.03 0.38 -0.75 4.49 4.20 1xnnA1 SER 884 HB2 0.20 0.17 0.08 -0.04 3.95 4.36 1xnnA1 SER 884 HB3 0.02 0.10 0.12 -0.04 3.93 4.14 1xnnA1 HIS 885 H -0.32 0.23 -0.22 -0.55 8.41 7.55 1xnnA1 HIS 885 HA 0.03 0.02 0.31 -0.75 4.63 4.23 1xnnA1 HIS 885 HB2 -0.01 0.01 -0.01 -0.04 3.26 3.21 1xnnA1 HIS 885 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.19 1xnnA1 HIS 885 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.90 1xnnA1 HIS 885 HE1 -0.11 0.08 0.12 -0.04 7.75 7.79 1xnnA1 MET 886 H 0.12 0.24 -0.43 -0.55 8.47 7.85 1xnnA1 MET 886 HA 0.06 0.11 0.69 -0.75 4.52 4.63 1xnnA1 MET 886 HB2 0.05 -0.04 0.06 -0.04 2.15 2.18 1xnnA1 MET 886 HB3 0.05 0.09 0.17 -0.04 2.03 2.30 1xnnA1 MET 886 HG2 0.03 -0.02 0.02 -0.04 2.63 2.62 1xnnA1 MET 886 HG3 0.02 -0.02 -0.00 -0.04 2.56 2.51 1xnnA1 MET 886 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.05 1xnnA1 VAL 887 H 0.09 0.45 0.13 -0.55 8.24 8.36 1xnnA1 VAL 887 HA 0.11 0.00 0.33 -0.75 4.13 3.82 1xnnA1 VAL 887 HB 0.48 -0.08 0.04 -0.04 2.12 2.52 1xnnA1 VAL 887 HG13 0.08 0.01 0.04 -0.04 0.97 1.05 1xnnA1 VAL 887 HG23 0.19 0.04 -0.06 -0.04 0.95 1.08 1xnnA1 SER 888 H 0.08 0.30 -0.80 -0.55 8.46 7.49 1xnnA1 SER 888 HA 0.05 0.04 0.20 -0.75 4.49 4.02 1xnnA1 SER 888 HB2 0.06 0.07 0.26 -0.04 3.95 4.31 1xnnA1 SER 888 HB3 0.04 -0.10 0.14 -0.04 3.93 3.96 1xnnA1 VAL 889 H 0.06 0.37 -0.07 -0.55 8.24 8.05 1xnnA1 VAL 889 HA -0.05 0.12 0.93 -0.75 4.13 4.38 1xnnA1 VAL 889 HB 0.11 -0.02 -0.04 -0.04 2.12 2.13 1xnnA1 VAL 889 HG13 -0.30 -0.00 -0.32 -0.04 0.97 0.31 1xnnA1 VAL 889 HG23 -0.12 0.02 -0.31 -0.04 0.95 0.50 1xnnA1 ASP 890 H -0.07 0.12 0.07 -0.55 8.40 7.98 1xnnA1 ASP 890 HA 0.05 0.08 0.48 -0.75 4.63 4.49 1xnnA1 ASP 890 HB2 -0.05 -0.00 0.06 -0.04 2.71 2.68 1xnnA1 ASP 890 HB3 -0.01 0.00 -0.10 -0.04 2.70 2.55 1xnnA1 PHE 891 H 0.18 0.19 0.11 -0.55 8.34 8.27 1xnnA1 PHE 891 HA 0.00 0.21 0.89 -0.75 4.62 4.97 1xnnA1 PHE 891 HB2 -0.04 -0.01 0.12 -0.04 3.15 3.17 1xnnA1 PHE 891 HB3 -0.00 -0.02 -0.03 -0.04 3.06 2.96 1xnnA1 PHE 891 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.11 1xnnA1 PHE 891 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 1xnnA1 PHE 891 HZ -0.01 -0.03 -0.19 -0.04 7.32 7.05 1xnnA1 PRO 892 HA 0.03 0.08 0.48 -0.51 4.44 4.52 1xnnA1 PRO 892 HB2 0.02 -0.13 0.07 -0.04 2.28 2.19 1xnnA1 PRO 892 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1xnnA1 PRO 892 HG2 0.00 0.17 -0.06 -0.04 2.03 2.10 1xnnA1 PRO 892 HG3 -0.01 0.06 -0.05 -0.04 2.03 1.99 1xnnA1 PRO 892 HD2 0.01 0.09 0.14 -0.04 3.68 3.87 1xnnA1 PRO 892 HD3 -0.09 0.29 -0.02 -0.04 3.65 3.79 1xnnA1 GLU 893 H 0.02 0.16 0.18 -0.55 8.60 8.41 1xnnA1 GLU 893 HA 0.02 0.13 0.36 -0.75 4.29 4.05 1xnnA1 GLU 893 HB2 0.01 0.07 0.15 -0.04 2.09 2.27 1xnnA1 GLU 893 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.07 1xnnA1 GLU 893 HG2 -0.02 0.01 -0.35 -0.04 2.34 1.94 1xnnA1 GLU 893 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 1xnnA1 MET 894 H -0.03 0.10 -0.08 -0.55 8.47 7.91 1xnnA1 MET 894 HA -0.06 0.12 0.50 -0.75 4.52 4.32 1xnnA1 MET 894 HB2 -0.09 -0.02 0.10 -0.04 2.15 2.09 1xnnA1 MET 894 HB3 -0.16 0.07 -0.02 -0.04 2.03 1.88 1xnnA1 MET 894 HG2 -0.07 0.04 0.02 -0.04 2.63 2.58 1xnnA1 MET 894 HG3 -0.04 -0.07 0.02 -0.04 2.56 2.43 1xnnA1 MET 894 HE3 -0.10 0.01 -0.05 -0.04 2.10 1.93 1xnnA1 MET 895 H -0.05 0.10 -0.18 -0.55 8.47 7.80 1xnnA1 MET 895 HA -0.27 0.08 0.44 -0.75 4.52 4.01 1xnnA1 MET 895 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.14 1xnnA1 MET 895 HB3 0.13 0.09 0.05 -0.04 2.03 2.26 1xnnA1 MET 895 HG2 0.37 -0.01 -0.10 -0.04 2.63 2.85 1xnnA1 MET 895 HG3 0.31 0.00 0.00 -0.04 2.56 2.83 1xnnA1 MET 895 HE3 0.19 0.01 -0.02 -0.04 2.10 2.23 1xnnA1 ALA 896 H 0.07 0.60 -0.22 -0.55 8.40 8.31 1xnnA1 ALA 896 HA 0.07 0.04 0.36 -0.75 4.34 4.06 1xnnA1 ALA 896 HB3 0.05 0.03 -0.04 -0.04 1.41 1.41 1xnnA1 GLU 897 H -0.01 0.33 -0.35 -0.55 8.60 8.03 1xnnA1 GLU 897 HA 0.00 0.08 0.52 -0.75 4.29 4.14 1xnnA1 GLU 897 HB2 -0.02 0.08 0.12 -0.04 2.09 2.24 1xnnA1 GLU 897 HB3 -0.04 0.09 0.14 -0.04 1.99 2.14 1xnnA1 GLU 897 HG2 -0.01 -0.06 -0.06 -0.04 2.34 2.17 1xnnA1 GLU 897 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 1xnnA1 ILE 898 H -0.04 0.46 -0.05 -0.55 8.25 8.06 1xnnA1 ILE 898 HA 0.00 -0.01 0.52 -0.75 4.18 3.94 1xnnA1 ILE 898 HB -0.12 0.11 0.22 -0.04 1.89 2.06 1xnnA1 ILE 898 HG12 -0.09 -0.05 0.08 -0.04 1.49 1.39 1xnnA1 ILE 898 HG13 -0.15 0.06 0.11 -0.04 1.21 1.19 1xnnA1 ILE 898 HG23 0.18 -0.00 -0.10 -0.04 0.93 0.96 1xnnA1 ILE 898 HD13 -0.43 0.00 0.01 -0.04 0.88 0.42 1xnnA1 ILE 899 H 0.10 0.56 -0.14 -0.55 8.25 8.22 1xnnA1 ILE 899 HA 0.21 -0.01 0.41 -0.75 4.18 4.04 1xnnA1 ILE 899 HB 0.08 0.07 0.06 -0.04 1.89 2.06 1xnnA1 ILE 899 HG12 0.38 -0.06 -0.00 -0.04 1.49 1.77 1xnnA1 ILE 899 HG13 0.29 0.17 0.11 -0.04 1.21 1.74 1xnnA1 ILE 899 HG23 0.12 0.01 -0.18 -0.04 0.93 0.85 1xnnA1 ILE 899 HD13 0.44 -0.02 -0.10 -0.04 0.88 1.15 1xnnA1 SER 900 H 0.06 0.29 -0.35 -0.55 8.46 7.90 1xnnA1 SER 900 HA 0.15 0.15 0.77 -0.75 4.49 4.80 1xnnA1 SER 900 HB2 0.03 -0.05 0.10 -0.04 3.95 3.99 1xnnA1 SER 900 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1xnnA1 VAL 901 H 0.06 0.19 -0.18 -0.55 8.24 7.76 1xnnA1 VAL 901 HA 0.05 0.19 0.98 -0.75 4.13 4.60 1xnnA1 VAL 901 HB 0.02 0.09 0.17 -0.04 2.12 2.36 1xnnA1 VAL 901 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1xnnA1 VAL 901 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.85 1xnnA1 GLN 902 H 0.07 0.31 0.26 -0.55 8.47 8.56 1xnnA1 GLN 902 HA 0.17 0.08 0.63 -0.75 4.36 4.49 1xnnA1 GLN 902 HB2 0.07 0.04 0.26 -0.04 2.15 2.48 1xnnA1 GLN 902 HB3 0.18 0.04 -0.13 -0.04 2.02 2.07 1xnnA1 GLN 902 HG2 -0.18 -0.02 -0.06 -0.04 2.40 2.10 1xnnA1 GLN 902 HG3 -0.08 -0.00 -0.02 -0.04 2.39 2.25 1xnnA1 GLN 902 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 1xnnA1 GLN 902 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 1xnnA1 VAL 903 H 0.11 0.55 0.15 -0.55 8.24 8.50 1xnnA1 VAL 903 HA -0.11 0.01 0.41 -0.75 4.13 3.69 1xnnA1 VAL 903 HB 0.16 0.37 0.23 -0.04 2.12 2.85 1xnnA1 VAL 903 HG13 0.07 -0.02 -0.07 -0.04 0.97 0.91 1xnnA1 VAL 903 HG23 0.20 -0.00 -0.00 -0.04 0.95 1.10 1xnnA1 PRO 904 HA -0.23 0.02 0.38 -0.51 4.44 4.09 1xnnA1 PRO 904 HB2 0.01 0.08 -0.11 -0.04 2.28 2.22 1xnnA1 PRO 904 HB3 -0.04 -0.00 0.01 -0.04 2.02 1.94 1xnnA1 PRO 904 HG2 0.15 0.26 -0.13 -0.04 2.03 2.28 1xnnA1 PRO 904 HG3 0.19 0.02 0.03 -0.04 2.03 2.23 1xnnA1 PRO 904 HD2 0.08 0.03 -0.88 -0.04 3.68 2.87 1xnnA1 PRO 904 HD3 0.14 0.46 -0.14 -0.04 3.65 4.08 1xnnA1 LYS 905 H 0.00 0.36 -0.48 -0.55 8.42 7.75 1xnnA1 LYS 905 HA -0.04 -0.00 0.40 -0.75 4.32 3.91 1xnnA1 LYS 905 HB2 0.04 0.31 0.11 -0.04 1.87 2.29 1xnnA1 LYS 905 HB3 -0.05 -0.13 -0.02 -0.04 1.79 1.55 1xnnA1 LYS 905 HG2 0.01 -0.08 0.03 -0.04 1.46 1.38 1xnnA1 LYS 905 HG3 0.04 0.21 0.09 -0.04 1.46 1.76 1xnnA1 LYS 905 HD2 0.20 0.02 0.04 -0.04 1.69 1.91 1xnnA1 LYS 905 HD3 0.10 -0.08 -0.02 -0.04 1.68 1.64 1xnnA1 LYS 905 HE2 0.04 -0.05 0.00 -0.04 2.99 2.94 1xnnA1 LYS 905 HE3 0.06 0.14 0.01 -0.04 2.99 3.16 1xnnA1 ILE 906 H -0.10 0.45 -0.20 -0.55 8.25 7.86 1xnnA1 ILE 906 HA -0.13 0.18 0.66 -0.75 4.18 4.14 1xnnA1 ILE 906 HB -0.23 0.08 0.17 -0.04 1.89 1.87 1xnnA1 ILE 906 HG12 -0.21 -0.02 -0.11 -0.04 1.49 1.10 1xnnA1 ILE 906 HG13 -0.14 0.06 -0.02 -0.04 1.21 1.06 1xnnA1 ILE 906 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 1xnnA1 ILE 906 HD13 -0.15 -0.02 -0.03 -0.04 0.88 0.64 1xnnA1 LEU 907 H -0.12 0.47 0.01 -0.55 8.37 8.18 1xnnA1 LEU 907 HA -0.06 0.06 0.46 -0.75 4.35 4.05 1xnnA1 LEU 907 HB2 -0.25 0.05 0.10 -0.04 1.64 1.50 1xnnA1 LEU 907 HB3 -0.18 -0.04 0.05 -0.04 1.64 1.44 1xnnA1 LEU 907 HG -0.13 0.16 -0.03 -0.04 1.64 1.60 1xnnA1 LEU 907 HD13 -0.32 -0.00 -0.12 -0.04 0.93 0.45 1xnnA1 LEU 907 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 1xnnA1 SER 908 H -0.09 0.47 -0.18 -0.55 8.46 8.12 1xnnA1 SER 908 HA -0.06 0.11 0.65 -0.75 4.49 4.43 1xnnA1 SER 908 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.93 1xnnA1 SER 908 HB3 -0.07 0.00 0.06 -0.04 3.93 3.88 1xnnA1 GLY 909 H -0.06 0.28 -0.50 -0.55 8.43 7.61 1xnnA1 GLY 909 HA2 -0.04 0.10 0.26 -0.51 4.01 3.83 1xnnA1 GLY 909 HA3 -0.03 0.10 0.60 -0.51 4.01 4.16 1xnnA1 LYS 910 H -0.07 0.27 -0.01 -0.55 8.42 8.07 1xnnA1 LYS 910 HA -0.05 0.06 0.55 -0.75 4.32 4.12 1xnnA1 LYS 910 HB2 -0.07 0.09 0.17 -0.04 1.87 2.02 1xnnA1 LYS 910 HB3 -0.06 -0.10 0.03 -0.04 1.79 1.62 1xnnA1 LYS 910 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1xnnA1 LYS 910 HG3 -0.04 0.04 -0.04 -0.04 1.46 1.37 1xnnA1 LYS 910 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 1xnnA1 LYS 910 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1xnnA1 LYS 910 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1xnnA1 LYS 910 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1xnnA1 VAL 911 H -0.14 0.48 0.00 -0.55 8.24 8.03 1xnnA1 VAL 911 HA -0.21 0.05 0.74 -0.75 4.13 3.96 1xnnA1 VAL 911 HB -0.59 -0.06 -0.23 -0.04 2.12 1.20 1xnnA1 VAL 911 HG13 -0.33 -0.00 -0.34 -0.04 0.97 0.26 1xnnA1 VAL 911 HG23 -0.65 -0.00 -0.42 -0.04 0.95 -0.16 1xnnA1 LYS 912 H -0.14 0.66 0.18 -0.55 8.42 8.57 1xnnA1 LYS 912 HA -0.05 0.19 0.88 -0.75 4.32 4.59 1xnnA1 LYS 912 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.73 1xnnA1 LYS 912 HB3 0.02 0.08 0.04 -0.04 1.79 1.89 1xnnA1 LYS 912 HG2 -0.02 0.11 -0.10 -0.04 1.46 1.40 1xnnA1 LYS 912 HG3 -0.05 -0.03 -0.51 -0.04 1.46 0.83 1xnnA1 LYS 912 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1xnnA1 LYS 912 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1xnnA1 LYS 912 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1xnnA1 LYS 912 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1xnnA1 PRO 913 HA -0.13 0.22 0.68 -0.51 4.44 4.70 1xnnA1 PRO 913 HB2 -0.64 -0.03 -0.03 -0.04 2.28 1.54 1xnnA1 PRO 913 HB3 -0.38 0.07 0.12 -0.04 2.02 1.79 1xnnA1 PRO 913 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1xnnA1 PRO 913 HG3 -0.04 0.03 0.04 -0.04 2.03 2.03 1xnnA1 PRO 913 HD2 0.08 0.09 0.19 -0.04 3.68 4.00 1xnnA1 PRO 913 HD3 -0.00 0.17 0.22 -0.04 3.65 4.01 1xnnA1 ILE 914 H -0.18 0.74 0.27 -0.55 8.25 8.53 1xnnA1 ILE 914 HA -0.06 0.09 0.73 -0.75 4.18 4.19 1xnnA1 ILE 914 HB -0.09 0.01 0.13 -0.04 1.89 1.90 1xnnA1 ILE 914 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.35 1xnnA1 ILE 914 HG13 -0.02 -0.01 -0.29 -0.04 1.21 0.85 1xnnA1 ILE 914 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.61 1xnnA1 ILE 914 HD13 0.18 0.01 -0.12 -0.04 0.88 0.91 1xnnA1 TYR 915 H 0.09 0.21 0.07 -0.55 8.29 8.11 1xnnA1 TYR 915 HA -0.02 0.14 0.98 -0.75 4.56 4.91 1xnnA1 TYR 915 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 1xnnA1 TYR 915 HB3 0.06 0.13 0.01 -0.04 2.98 3.14 1xnnA1 TYR 915 HD2 0.03 -0.02 -0.00 -0.04 7.15 7.12 1xnnA1 TYR 915 HE2 0.02 0.11 0.03 -0.04 6.85 6.96 1xnnA1 PHE 916 H 0.25 0.15 0.14 -0.55 8.34 8.33 1xnnA1 PHE 916 HA -0.03 0.09 0.46 -0.75 4.62 4.39 1xnnA1 PHE 916 HB2 -0.01 0.00 0.13 -0.04 3.15 3.23 1xnnA1 PHE 916 HB3 -0.41 -0.02 -0.06 -0.04 3.06 2.53 1xnnA1 PHE 916 HD2 -0.01 0.02 0.05 -0.04 7.28 7.30 1xnnA1 PHE 916 HE2 0.05 0.01 -0.03 -0.04 7.38 7.36 1xnnA1 PHE 916 HZ 0.05 0.00 -0.04 -0.04 7.32 7.30 1xnnA1 HIS 917 H 0.33 0.07 -0.01 -0.55 8.41 8.25 1xnnA1 HIS 917 HA 0.13 0.18 0.77 -0.75 4.63 4.96 1xnnA1 HIS 917 HB2 0.06 0.01 -0.01 -0.04 3.26 3.28 1xnnA1 HIS 917 HB3 0.08 -0.01 0.01 -0.04 3.20 3.23 1xnnA1 HIS 917 HD2 0.06 0.01 -0.10 -0.04 6.97 6.90 1xnnA1 HIS 917 HE1 0.12 -0.01 -0.02 -0.04 7.75 7.79 1xnnA1 THR 918 H 0.13 0.16 0.02 -0.55 8.28 8.04 1xnnA1 THR 918 HA 0.01 0.25 0.50 -0.75 4.39 4.39