============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 22 0.900 8.135 33.153 65.447 -99.200 -91.000 PHE 24 1.000 1.689 32.056 74.123 -99.200 -91.000 PHE 29 1.000 -1.152 28.249 66.124 -99.200 -91.000 PHE 46 1.000 1.347 29.888 56.532 -99.200 -91.000 TYR 59 0.840 -0.476 38.295 75.038 -99.200 -91.000 TRP 71 1.040 -0.300 38.845 88.362 -99.200 -91.000 TRP6 71 1.020 -0.374 40.082 90.379 -99.200 -91.000 HIS 93 0.900 6.771 22.022 101.957 -99.200 -91.000 TYR 95 0.840 8.068 29.625 93.297 -99.200 -91.000 TYR 96 0.840 11.757 23.182 91.676 -99.200 -91.000 PHE 99 1.000 4.779 30.166 83.242 -99.200 -91.000 TYR 101 0.840 1.668 25.921 74.631 -99.200 -91.000 HIS 103 0.900 12.916 29.507 77.100 -99.200 -91.000 PHE 124 1.000 -1.359 23.278 92.987 -99.200 -91.000 TYR 127 0.840 -4.179 25.419 82.343 -99.200 -91.000 TYR 130 0.840 -7.423 16.679 82.746 -99.200 -91.000 TYR 143 0.840 4.940 8.908 78.524 -99.200 -91.000 TYR 145 0.840 12.889 15.973 80.891 -99.200 -91.000 TYR 146 0.840 11.044 12.185 84.194 -99.200 -91.000 TRP 157 1.040 7.917 13.251 88.697 -99.200 -91.000 TRP6 157 1.020 7.345 15.523 88.307 -99.200 -91.000 TRP 163 1.040 -6.584 23.235 91.363 -99.200 -91.000 TRP6 163 1.020 -6.566 25.547 91.814 -99.200 -91.000 HIS 166 0.900 -9.125 24.542 98.111 -99.200 -91.000 HIS 167 0.900 -11.777 25.023 101.888 -99.200 -91.000 PHE 173 1.000 -12.819 32.006 90.478 -99.200 -91.000 HIS 176 0.900 -10.392 38.694 93.403 -99.200 -91.000 HIS 183 0.900 -15.015 48.701 92.049 -99.200 -91.000 PHE 184 1.000 -21.520 46.547 87.736 -99.200 -91.000 PHE 196 1.000 -20.100 32.965 87.450 -99.200 -91.000 HIS 199 0.900 -9.311 31.716 77.669 -99.200 -91.000 TYR 212 0.840 -12.551 24.549 80.023 -99.200 -91.000 TYR 229 0.840 -28.042 29.807 93.914 -99.200 -91.000 TYR 233 0.840 -25.772 31.121 87.466 -99.200 -91.000 TRP 237 1.040 -19.168 28.099 77.181 -99.200 -91.000 TRP6 237 1.020 -17.951 26.818 78.758 -99.200 -91.000 TRP 246 1.040 -13.621 26.923 68.299 -99.200 -91.000 TRP6 246 1.020 -11.857 27.086 69.870 -99.200 -91.000 PHE 273 1.000 -4.868 31.514 81.931 -99.200 -91.000 HIS 277 0.900 -8.126 35.738 81.028 -99.200 -91.000 TYR 282 0.840 -19.893 43.898 71.919 -99.200 -91.000 TYR 288 0.840 -17.349 45.279 66.471 -99.200 -91.000 PHE 313 1.000 -5.174 31.374 93.270 -99.200 -91.000 HIS 322 0.900 -1.167 20.238 105.469 -99.200 -91.000 HIS 324 0.900 -1.176 15.382 95.758 -99.200 -91.000 PHE 353 1.000 5.789 9.969 84.835 -99.200 -91.000 PHE 354 1.000 1.744 12.433 86.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcoB1 ARG 565 HA -0.02 -0.13 0.19 -0.75 4.34 3.63 3hcoB1 ARG 565 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.79 3hcoB1 ARG 565 HB3 -0.02 0.13 0.04 -0.04 1.80 1.90 3hcoB1 ARG 565 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 3hcoB1 ARG 565 HG3 -0.02 -0.08 0.04 -0.04 1.67 1.58 3hcoB1 ARG 565 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.20 3hcoB1 ARG 565 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 3hcoB1 LYS 566 H -0.02 -0.00 0.07 -0.55 8.42 7.92 3hcoB1 LYS 566 HA -0.01 0.03 0.61 -0.75 4.32 4.19 3hcoB1 LYS 566 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.84 3hcoB1 LYS 566 HB3 -0.01 0.26 0.03 -0.04 1.79 2.03 3hcoB1 LYS 566 HG2 -0.01 0.04 0.09 -0.04 1.46 1.54 3hcoB1 LYS 566 HG3 -0.01 -0.11 0.06 -0.04 1.46 1.36 3hcoB1 LYS 566 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 3hcoB1 LYS 566 HD3 -0.00 0.14 0.02 -0.04 1.68 1.79 3hcoB1 LYS 566 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 3hcoB1 LYS 566 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 3hcoB1 PRO 567 HA -0.03 0.07 0.42 -0.51 4.44 4.39 3hcoB1 PRO 567 HB2 0.03 -0.02 -0.21 -0.04 2.28 2.04 3hcoB1 PRO 567 HB3 -0.02 -0.04 -0.06 -0.04 2.02 1.86 3hcoB1 PRO 567 HG2 0.03 0.12 -0.01 -0.04 2.03 2.14 3hcoB1 PRO 567 HG3 0.02 -0.06 0.01 -0.04 2.03 1.96 3hcoB1 PRO 567 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 3hcoB1 PRO 567 HD3 -0.02 0.08 0.16 -0.04 3.65 3.83 3hcoB1 LYS 568 H -0.08 0.54 0.26 -0.55 8.42 8.59 3hcoB1 LYS 568 HA -0.05 0.10 0.78 -0.75 4.32 4.40 3hcoB1 LYS 568 HB2 -0.08 0.06 -0.08 -0.04 1.87 1.73 3hcoB1 LYS 568 HB3 -0.14 0.19 -0.13 -0.04 1.79 1.68 3hcoB1 LYS 568 HG2 -0.07 -0.10 -0.12 -0.04 1.46 1.13 3hcoB1 LYS 568 HG3 -0.05 -0.09 0.04 -0.04 1.46 1.32 3hcoB1 LYS 568 HD2 -0.06 -0.05 -0.05 -0.04 1.69 1.49 3hcoB1 LYS 568 HD3 -0.10 0.19 -0.39 -0.04 1.68 1.33 3hcoB1 LYS 568 HE2 -0.05 0.38 0.13 -0.04 2.99 3.41 3hcoB1 LYS 568 HE3 -0.05 -0.12 0.02 -0.04 2.99 2.80 3hcoB1 THR 569 H -0.09 0.39 0.23 -0.55 8.28 8.26 3hcoB1 THR 569 HA -0.03 0.18 0.91 -0.75 4.39 4.69 3hcoB1 THR 569 HB -0.07 -0.04 0.08 -0.04 4.32 4.24 3hcoB1 THR 569 HG23 0.13 -0.04 -0.28 -0.04 1.22 0.98 3hcoB1 GLY 570 H -0.04 0.73 0.33 -0.55 8.43 8.90 3hcoB1 GLY 570 HA2 0.29 0.27 0.80 -0.51 4.01 4.86 3hcoB1 GLY 570 HA3 0.02 -0.01 0.33 -0.51 4.01 3.83 3hcoB1 ILE 571 H 0.27 0.67 0.33 -0.55 8.25 8.97 3hcoB1 ILE 571 HA 0.15 0.16 0.89 -0.75 4.18 4.63 3hcoB1 ILE 571 HB 0.20 -0.08 0.11 -0.04 1.89 2.08 3hcoB1 ILE 571 HG12 0.05 -0.04 -0.11 -0.04 1.49 1.35 3hcoB1 ILE 571 HG13 0.11 0.10 -0.30 -0.04 1.21 1.08 3hcoB1 ILE 571 HG23 0.25 -0.02 -0.14 -0.04 0.93 0.98 3hcoB1 ILE 571 HD13 0.14 0.03 -0.20 -0.04 0.88 0.80 3hcoB1 LEU 572 H 0.19 0.74 0.21 -0.55 8.37 8.97 3hcoB1 LEU 572 HA 0.22 0.13 0.71 -0.75 4.35 4.65 3hcoB1 LEU 572 HB2 0.19 0.02 -0.08 -0.04 1.64 1.73 3hcoB1 LEU 572 HB3 0.35 0.01 0.14 -0.04 1.64 2.10 3hcoB1 LEU 572 HG 0.21 -0.08 -0.30 -0.04 1.64 1.43 3hcoB1 LEU 572 HD13 0.11 0.01 -0.28 -0.04 0.93 0.72 3hcoB1 LEU 572 HD23 0.34 -0.00 -0.13 -0.04 0.89 1.05 3hcoB1 MET 573 H 0.14 0.90 0.41 -0.55 8.47 9.37 3hcoB1 MET 573 HA 0.01 0.27 0.57 -0.75 4.52 4.61 3hcoB1 MET 573 HB2 0.03 -0.07 0.17 -0.04 2.15 2.24 3hcoB1 MET 573 HB3 -0.06 -0.05 -0.01 -0.04 2.03 1.86 3hcoB1 MET 573 HG2 -0.04 0.03 -0.10 -0.04 2.63 2.47 3hcoB1 MET 573 HG3 0.14 0.13 -0.05 -0.04 2.56 2.74 3hcoB1 MET 573 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.83 3hcoB1 LEU 574 H 0.04 0.55 0.30 -0.55 8.37 8.71 3hcoB1 LEU 574 HA 0.09 0.43 0.78 -0.75 4.35 4.90 3hcoB1 LEU 574 HB2 0.14 -0.14 0.04 -0.04 1.64 1.64 3hcoB1 LEU 574 HB3 0.13 -0.04 -0.06 -0.04 1.64 1.63 3hcoB1 LEU 574 HG 0.17 0.14 -0.21 -0.04 1.64 1.70 3hcoB1 LEU 574 HD13 0.15 -0.02 -0.22 -0.04 0.93 0.80 3hcoB1 LEU 574 HD23 0.11 0.02 -0.11 -0.04 0.89 0.87 3hcoB1 ASN 575 H 0.20 0.67 0.40 -0.55 8.53 9.26 3hcoB1 ASN 575 HA -0.16 0.06 0.53 -0.75 4.76 4.44 3hcoB1 ASN 575 HB2 0.05 0.12 -0.36 -0.04 2.88 2.65 3hcoB1 ASN 575 HB3 0.16 -0.12 -0.06 -0.04 2.79 2.72 3hcoB1 ASN 575 HD21 -0.72 -0.01 -0.02 -0.04 7.03 6.24 3hcoB1 ASN 575 HD22 -0.22 0.05 -0.06 -0.04 7.74 7.47 3hcoB1 MET 576 H 0.16 0.21 0.18 -0.55 8.47 8.47 3hcoB1 MET 576 HA -0.07 0.04 0.57 -0.75 4.52 4.30 3hcoB1 MET 576 HB2 0.35 0.06 0.08 -0.04 2.15 2.60 3hcoB1 MET 576 HB3 0.28 0.02 0.13 -0.04 2.03 2.42 3hcoB1 MET 576 HG2 0.39 -0.14 0.15 -0.04 2.63 2.99 3hcoB1 MET 576 HG3 0.25 0.40 -0.01 -0.04 2.56 3.16 3hcoB1 MET 576 HE3 0.35 0.01 -0.03 -0.04 2.10 2.38 3hcoB1 GLY 577 H -0.15 -0.04 -0.24 -0.55 8.43 7.45 3hcoB1 GLY 577 HA2 -1.39 0.02 0.18 -0.51 4.01 2.32 3hcoB1 GLY 577 HA3 -0.58 0.11 0.51 -0.51 4.01 3.54 3hcoB1 GLY 578 H -0.35 0.38 0.09 -0.55 8.43 7.99 3hcoB1 GLY 578 HA2 -0.84 0.16 0.50 -0.51 4.01 3.32 3hcoB1 GLY 578 HA3 -0.32 -0.01 0.12 -0.51 4.01 3.30 3hcoB1 PRO 579 HA -0.22 0.03 0.60 -0.51 4.44 4.34 3hcoB1 PRO 579 HB2 -0.33 0.15 -0.10 -0.04 2.28 1.96 3hcoB1 PRO 579 HB3 -0.24 0.12 -0.36 -0.04 2.02 1.50 3hcoB1 PRO 579 HG2 -1.46 0.01 0.02 -0.04 2.03 0.55 3hcoB1 PRO 579 HG3 -0.63 0.07 -0.02 -0.04 2.03 1.41 3hcoB1 PRO 579 HD2 -1.07 0.10 0.15 -0.04 3.68 2.82 3hcoB1 PRO 579 HD3 -2.17 0.17 0.05 -0.04 3.65 1.66 3hcoB1 GLU 580 H -0.10 0.13 0.26 -0.55 8.60 8.35 3hcoB1 GLU 580 HA -0.09 0.22 0.54 -0.75 4.29 4.20 3hcoB1 GLU 580 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 3hcoB1 GLU 580 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.01 3hcoB1 GLU 580 HG2 -0.03 0.05 0.00 -0.04 2.34 2.32 3hcoB1 GLU 580 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.35 3hcoB1 THR 581 H -0.08 0.02 0.04 -0.55 8.28 7.72 3hcoB1 THR 581 HA -0.05 0.55 0.83 -0.75 4.39 4.97 3hcoB1 THR 581 HB -0.01 0.01 0.19 -0.04 4.32 4.47 3hcoB1 THR 581 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.04 3hcoB1 LEU 582 H -0.01 0.31 0.21 -0.55 8.37 8.33 3hcoB1 LEU 582 HA -0.02 0.07 0.28 -0.75 4.35 3.93 3hcoB1 LEU 582 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 3hcoB1 LEU 582 HB3 0.04 -0.01 0.10 -0.04 1.64 1.73 3hcoB1 LEU 582 HG 0.02 0.13 0.13 -0.04 1.64 1.88 3hcoB1 LEU 582 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 3hcoB1 LEU 582 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 3hcoB1 GLY 583 H 0.00 0.09 -0.22 -0.55 8.43 7.75 3hcoB1 GLY 583 HA2 0.03 0.12 0.51 -0.51 4.01 4.16 3hcoB1 GLY 583 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 3hcoB1 ASP 584 H -0.01 0.41 -0.30 -0.55 8.40 7.95 3hcoB1 ASP 584 HA 0.07 0.14 0.64 -0.75 4.63 4.72 3hcoB1 ASP 584 HB2 -0.07 0.03 0.19 -0.04 2.71 2.82 3hcoB1 ASP 584 HB3 0.02 0.00 0.21 -0.04 2.70 2.89 3hcoB1 VAL 585 H 0.03 0.37 -0.35 -0.55 8.24 7.74 3hcoB1 VAL 585 HA 0.09 0.02 0.38 -0.75 4.13 3.87 3hcoB1 VAL 585 HB 0.09 0.14 0.15 -0.04 2.12 2.47 3hcoB1 VAL 585 HG13 0.18 0.00 -0.11 -0.04 0.97 1.00 3hcoB1 VAL 585 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.89 3hcoB1 HIS 586 H 0.19 0.23 -0.07 -0.55 8.41 8.22 3hcoB1 HIS 586 HA 0.08 0.11 0.36 -0.75 4.63 4.43 3hcoB1 HIS 586 HB2 0.05 0.04 0.10 -0.04 3.26 3.42 3hcoB1 HIS 586 HB3 0.06 0.02 0.09 -0.04 3.20 3.32 3hcoB1 HIS 586 HD2 0.03 0.06 -0.13 -0.04 6.97 6.88 3hcoB1 HIS 586 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 3hcoB1 ASP 587 H 0.18 0.17 -0.22 -0.55 8.40 7.98 3hcoB1 ASP 587 HA 0.03 0.07 0.36 -0.75 4.63 4.34 3hcoB1 ASP 587 HB2 0.15 0.02 0.09 -0.04 2.71 2.94 3hcoB1 ASP 587 HB3 0.12 0.04 0.02 -0.04 2.70 2.84 3hcoB1 PHE 588 H 0.21 0.31 -0.16 -0.55 8.34 8.14 3hcoB1 PHE 588 HA 0.02 0.25 0.56 -0.75 4.62 4.69 3hcoB1 PHE 588 HB2 -0.01 -0.03 0.05 -0.04 3.15 3.12 3hcoB1 PHE 588 HB3 -0.02 0.14 0.21 -0.04 3.06 3.35 3hcoB1 PHE 588 HD2 0.04 0.03 -0.16 -0.04 7.28 7.15 3hcoB1 PHE 588 HE2 0.12 0.03 -0.20 -0.04 7.38 7.28 3hcoB1 PHE 588 HZ 0.04 -0.00 -0.07 -0.04 7.32 7.25 3hcoB1 LEU 589 H 0.06 0.63 -0.04 -0.55 8.37 8.48 3hcoB1 LEU 589 HA -0.44 -0.01 0.43 -0.75 4.35 3.58 3hcoB1 LEU 589 HB2 -0.03 0.15 0.17 -0.04 1.64 1.88 3hcoB1 LEU 589 HB3 0.14 -0.05 0.01 -0.04 1.64 1.69 3hcoB1 LEU 589 HG 0.19 0.14 0.03 -0.04 1.64 1.96 3hcoB1 LEU 589 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 3hcoB1 LEU 589 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3hcoB1 LEU 590 H -0.19 0.63 -0.05 -0.55 8.37 8.22 3hcoB1 LEU 590 HA -0.06 0.01 0.40 -0.75 4.35 3.96 3hcoB1 LEU 590 HB2 -0.32 0.05 0.10 -0.04 1.64 1.43 3hcoB1 LEU 590 HB3 -0.07 0.07 0.17 -0.04 1.64 1.77 3hcoB1 LEU 590 HG -0.00 0.02 -0.22 -0.04 1.64 1.39 3hcoB1 LEU 590 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 3hcoB1 LEU 590 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 3hcoB1 ARG 591 H -0.09 0.61 -0.11 -0.55 8.46 8.32 3hcoB1 ARG 591 HA -0.01 0.00 0.36 -0.75 4.34 3.93 3hcoB1 ARG 591 HB2 0.04 0.18 0.23 -0.04 1.90 2.31 3hcoB1 ARG 591 HB3 0.18 -0.02 0.10 -0.04 1.80 2.01 3hcoB1 ARG 591 HG2 0.04 -0.07 0.03 -0.04 1.67 1.63 3hcoB1 ARG 591 HG3 0.03 0.12 0.11 -0.04 1.67 1.89 3hcoB1 ARG 591 HD2 0.06 0.18 -0.08 -0.04 3.22 3.33 3hcoB1 ARG 591 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 3hcoB1 LEU 592 H -0.54 0.37 -0.35 -0.55 8.37 7.30 3hcoB1 LEU 592 HA -1.38 0.00 0.51 -0.75 4.35 2.72 3hcoB1 LEU 592 HB2 -1.50 0.07 0.09 -0.04 1.64 0.26 3hcoB1 LEU 592 HB3 -0.94 0.08 0.18 -0.04 1.64 0.92 3hcoB1 LEU 592 HG -0.93 -0.04 0.02 -0.04 1.64 0.65 3hcoB1 LEU 592 HD13 -0.71 -0.02 -0.05 -0.04 0.93 0.11 3hcoB1 LEU 592 HD23 -1.00 -0.00 -0.20 -0.04 0.89 -0.35 3hcoB1 PHE 593 H -0.27 0.68 0.03 -0.55 8.34 8.24 3hcoB1 PHE 593 HA -0.14 0.05 0.44 -0.75 4.62 4.21 3hcoB1 PHE 593 HB2 -0.14 0.12 0.14 -0.04 3.15 3.23 3hcoB1 PHE 593 HB3 -0.09 -0.08 0.10 -0.04 3.06 2.95 3hcoB1 PHE 593 HD2 -0.13 0.07 -0.04 -0.04 7.28 7.14 3hcoB1 PHE 593 HE2 -0.09 -0.03 -0.08 -0.04 7.38 7.15 3hcoB1 PHE 593 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 3hcoB1 LEU 594 H -0.05 0.33 -0.47 -0.55 8.37 7.63 3hcoB1 LEU 594 HA 0.03 0.04 0.60 -0.75 4.35 4.26 3hcoB1 LEU 594 HB2 -0.00 0.15 0.07 -0.04 1.64 1.81 3hcoB1 LEU 594 HB3 0.02 -0.09 0.03 -0.04 1.64 1.57 3hcoB1 LEU 594 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3hcoB1 LEU 594 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 3hcoB1 LEU 594 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3hcoB1 ASP 595 H -0.06 0.42 -0.32 -0.55 8.40 7.88 3hcoB1 ASP 595 HA 0.05 0.01 0.57 -0.75 4.63 4.50 3hcoB1 ASP 595 HB2 0.19 0.18 0.21 -0.04 2.71 3.26 3hcoB1 ASP 595 HB3 -0.00 0.10 0.30 -0.04 2.70 3.06 3hcoB1 ARG 596 H 0.02 0.23 0.28 -0.55 8.46 8.44 3hcoB1 ARG 596 HA 0.01 0.47 0.56 -0.75 4.34 4.63 3hcoB1 ARG 596 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 3hcoB1 ARG 596 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 3hcoB1 ARG 596 HG2 0.01 -0.02 0.09 -0.04 1.67 1.72 3hcoB1 ARG 596 HG3 0.02 0.20 0.10 -0.04 1.67 1.94 3hcoB1 ARG 596 HD2 0.02 0.02 0.08 -0.04 3.22 3.30 3hcoB1 ARG 596 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 3hcoB1 ASP 597 H 0.02 0.06 -0.20 -0.55 8.40 7.73 3hcoB1 ASP 597 HA -0.01 0.09 0.63 -0.75 4.63 4.59 3hcoB1 ASP 597 HB2 0.01 0.01 0.01 -0.04 2.71 2.70 3hcoB1 ASP 597 HB3 -0.01 0.00 0.02 -0.04 2.70 2.67 3hcoB1 LEU 598 H -0.01 0.35 -0.33 -0.55 8.37 7.83 3hcoB1 LEU 598 HA -0.06 0.05 0.85 -0.75 4.35 4.44 3hcoB1 LEU 598 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 3hcoB1 LEU 598 HB3 -0.05 0.24 0.20 -0.04 1.64 2.00 3hcoB1 LEU 598 HG -0.09 0.00 -0.27 -0.04 1.64 1.24 3hcoB1 LEU 598 HD13 -0.08 -0.01 0.08 -0.04 0.93 0.89 3hcoB1 LEU 598 HD23 -0.20 0.03 0.00 -0.04 0.89 0.68 3hcoB1 MET 599 H -0.02 0.62 0.20 -0.55 8.47 8.71 3hcoB1 MET 599 HA -0.04 0.08 0.62 -0.75 4.52 4.43 3hcoB1 MET 599 HB2 0.01 -0.01 0.00 -0.04 2.15 2.11 3hcoB1 MET 599 HB3 -0.02 0.01 -0.17 -0.04 2.03 1.80 3hcoB1 MET 599 HG2 -0.03 0.06 -0.03 -0.04 2.63 2.59 3hcoB1 MET 599 HG3 0.04 0.00 -0.30 -0.04 2.56 2.27 3hcoB1 MET 599 HE3 -0.14 -0.00 -0.11 -0.04 2.10 1.80 3hcoB1 THR 600 H -0.01 0.17 0.12 -0.55 8.28 8.02 3hcoB1 THR 600 HA 0.01 0.15 0.92 -0.75 4.39 4.72 3hcoB1 THR 600 HB -0.00 0.08 -0.00 -0.04 4.32 4.35 3hcoB1 THR 600 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 3hcoB1 LEU 601 H 0.02 0.20 0.15 -0.55 8.37 8.20 3hcoB1 LEU 601 HA 0.02 0.20 0.86 -0.75 4.35 4.68 3hcoB1 LEU 601 HB2 0.03 -0.11 -0.03 -0.04 1.64 1.50 3hcoB1 LEU 601 HB3 0.03 0.12 0.01 -0.04 1.64 1.76 3hcoB1 LEU 601 HG 0.06 -0.04 -0.33 -0.04 1.64 1.28 3hcoB1 LEU 601 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 3hcoB1 LEU 601 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 3hcoB1 PRO 602 HA 0.01 0.08 0.74 -0.51 4.44 4.76 3hcoB1 PRO 602 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 3hcoB1 PRO 602 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3hcoB1 PRO 602 HG2 0.02 0.04 0.04 -0.04 2.03 2.08 3hcoB1 PRO 602 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 3hcoB1 PRO 602 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 3hcoB1 PRO 602 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 3hcoB1 ILE 603 H 0.01 0.15 0.15 -0.55 8.25 8.02 3hcoB1 ILE 603 HA 0.01 0.02 0.35 -0.75 4.18 3.81 3hcoB1 ILE 603 HB 0.01 -0.08 0.23 -0.04 1.89 2.00 3hcoB1 ILE 603 HG12 0.00 -0.01 -0.19 -0.04 1.49 1.25 3hcoB1 ILE 603 HG13 0.01 0.33 -0.37 -0.04 1.21 1.15 3hcoB1 ILE 603 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 3hcoB1 ILE 603 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 3hcoB1 GLN 604 H 0.02 0.19 -0.18 -0.55 8.47 7.95 3hcoB1 GLN 604 HA 0.03 0.11 0.19 -0.75 4.36 3.94 3hcoB1 GLN 604 HB2 0.02 0.18 0.13 -0.04 2.15 2.44 3hcoB1 GLN 604 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3hcoB1 GLN 604 HG2 0.03 0.03 -0.05 -0.04 2.40 2.37 3hcoB1 GLN 604 HG3 0.05 0.00 0.05 -0.04 2.39 2.45 3hcoB1 GLN 604 HE21 0.02 0.43 -0.15 -0.04 6.97 7.23 3hcoB1 GLN 604 HE22 0.05 0.42 -0.05 -0.04 7.69 8.07 3hcoB1 ASN 605 H 0.02 0.10 -0.08 -0.55 8.53 8.03 3hcoB1 ASN 605 HA 0.03 0.12 0.40 -0.75 4.76 4.56 3hcoB1 ASN 605 HB2 0.02 -0.03 0.02 -0.04 2.88 2.84 3hcoB1 ASN 605 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 3hcoB1 ASN 605 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 3hcoB1 ASN 605 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 3hcoB1 LYS 606 H 0.02 0.18 -0.43 -0.55 8.42 7.64 3hcoB1 LYS 606 HA 0.03 0.15 0.77 -0.75 4.32 4.51 3hcoB1 LYS 606 HB2 0.01 0.10 0.12 -0.04 1.87 2.06 3hcoB1 LYS 606 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 3hcoB1 LYS 606 HG2 0.01 -0.07 -0.11 -0.04 1.46 1.25 3hcoB1 LYS 606 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 3hcoB1 LYS 606 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 3hcoB1 LYS 606 HD3 0.01 0.04 0.04 -0.04 1.68 1.72 3hcoB1 LYS 606 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3hcoB1 LYS 606 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.94 3hcoB1 LEU 607 H 0.04 0.35 0.04 -0.55 8.37 8.25 3hcoB1 LEU 607 HA 0.15 0.02 0.45 -0.75 4.35 4.22 3hcoB1 LEU 607 HB2 0.04 0.32 0.09 -0.04 1.64 2.06 3hcoB1 LEU 607 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.61 3hcoB1 LEU 607 HG 0.11 -0.08 0.01 -0.04 1.64 1.64 3hcoB1 LEU 607 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.96 3hcoB1 LEU 607 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90 3hcoB1 ALA 608 H 0.04 0.75 0.08 -0.55 8.40 8.72 3hcoB1 ALA 608 HA -0.03 -0.02 0.41 -0.75 4.34 3.96 3hcoB1 ALA 608 HB3 0.06 0.06 -0.10 -0.04 1.41 1.39 3hcoB1 PRO 609 HA 0.04 0.01 0.37 -0.51 4.44 4.35 3hcoB1 PRO 609 HB2 0.10 0.07 -0.03 -0.04 2.28 2.38 3hcoB1 PRO 609 HB3 0.10 -0.01 0.05 -0.04 2.02 2.11 3hcoB1 PRO 609 HG2 0.06 0.13 0.08 -0.04 2.03 2.26 3hcoB1 PRO 609 HG3 0.06 -0.00 0.04 -0.04 2.03 2.09 3hcoB1 PRO 609 HD2 0.06 0.12 -0.86 -0.04 3.68 2.96 3hcoB1 PRO 609 HD3 0.04 0.11 -0.10 -0.04 3.65 3.67 3hcoB1 PHE 610 H 0.17 0.33 -0.32 -0.55 8.34 7.97 3hcoB1 PHE 610 HA -0.01 0.02 0.47 -0.75 4.62 4.35 3hcoB1 PHE 610 HB2 -0.02 0.01 0.11 -0.04 3.15 3.22 3hcoB1 PHE 610 HB3 -0.05 0.14 0.20 -0.04 3.06 3.32 3hcoB1 PHE 610 HD2 -0.04 0.01 0.04 -0.04 7.28 7.25 3hcoB1 PHE 610 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.28 3hcoB1 PHE 610 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.21 3hcoB1 ILE 611 H -0.22 0.72 0.01 -0.55 8.25 8.21 3hcoB1 ILE 611 HA -0.75 -0.01 0.46 -0.75 4.18 3.14 3hcoB1 ILE 611 HB -0.73 0.09 0.14 -0.04 1.89 1.35 3hcoB1 ILE 611 HG12 -0.45 -0.06 0.02 -0.04 1.49 0.96 3hcoB1 ILE 611 HG13 -0.31 0.07 0.08 -0.04 1.21 1.00 3hcoB1 ILE 611 HG23 -1.25 -0.02 -0.10 -0.04 0.93 -0.48 3hcoB1 ILE 611 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.50 3hcoB1 ALA 612 H -0.22 0.81 -0.08 -0.55 8.40 8.37 3hcoB1 ALA 612 HA -0.05 -0.05 0.36 -0.75 4.34 3.85 3hcoB1 ALA 612 HB3 -0.18 0.04 -0.02 -0.04 1.41 1.21 3hcoB1 LYS 613 H -0.01 0.60 -0.18 -0.55 8.42 8.28 3hcoB1 LYS 613 HA 0.23 -0.05 0.46 -0.75 4.32 4.21 3hcoB1 LYS 613 HB2 0.19 0.06 0.16 -0.04 1.87 2.24 3hcoB1 LYS 613 HB3 0.08 0.11 0.19 -0.04 1.79 2.12 3hcoB1 LYS 613 HG2 0.08 -0.01 0.01 -0.04 1.46 1.50 3hcoB1 LYS 613 HG3 0.06 -0.00 -0.09 -0.04 1.46 1.39 3hcoB1 LYS 613 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3hcoB1 LYS 613 HD3 0.10 -0.04 0.11 -0.04 1.68 1.80 3hcoB1 LYS 613 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 3hcoB1 LYS 613 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3hcoB1 ARG 614 H -0.21 0.62 -0.06 -0.55 8.46 8.26 3hcoB1 ARG 614 HA -0.07 -0.00 0.45 -0.75 4.34 3.96 3hcoB1 ARG 614 HB2 -0.54 0.08 0.16 -0.04 1.90 1.56 3hcoB1 ARG 614 HB3 -0.46 0.08 0.23 -0.04 1.80 1.61 3hcoB1 ARG 614 HG2 -0.15 -0.05 -0.05 -0.04 1.67 1.38 3hcoB1 ARG 614 HG3 -0.18 -0.03 0.04 -0.04 1.67 1.46 3hcoB1 ARG 614 HD2 -0.68 0.01 -0.01 -0.04 3.22 2.50 3hcoB1 ARG 614 HD3 -0.28 -0.03 -0.04 -0.04 3.22 2.83 3hcoB1 ARG 615 H -0.13 0.63 -0.11 -0.55 8.46 8.29 3hcoB1 ARG 615 HA -0.04 0.07 0.65 -0.75 4.34 4.27 3hcoB1 ARG 615 HB2 0.01 0.10 0.03 -0.04 1.90 2.00 3hcoB1 ARG 615 HB3 0.03 -0.12 0.10 -0.04 1.80 1.77 3hcoB1 ARG 615 HG2 -0.09 -0.04 -0.03 -0.04 1.67 1.47 3hcoB1 ARG 615 HG3 -0.23 0.12 0.02 -0.04 1.67 1.54 3hcoB1 ARG 615 HD2 -0.14 -0.02 -0.03 -0.04 3.22 2.99 3hcoB1 ARG 615 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.12 3hcoB1 THR 616 H 0.02 0.41 -0.31 -0.55 8.28 7.86 3hcoB1 THR 616 HA 0.10 -0.06 0.31 -0.75 4.39 3.99 3hcoB1 THR 616 HB 0.10 0.24 0.19 -0.04 4.32 4.82 3hcoB1 THR 616 HG23 0.11 -0.05 -0.09 -0.04 1.22 1.14 3hcoB1 PRO 617 HA 0.04 0.03 0.44 -0.51 4.44 4.45 3hcoB1 PRO 617 HB2 0.02 0.03 0.01 -0.04 2.28 2.29 3hcoB1 PRO 617 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 3hcoB1 PRO 617 HG2 0.01 0.11 0.08 -0.04 2.03 2.19 3hcoB1 PRO 617 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 3hcoB1 PRO 617 HD2 0.01 0.25 -0.22 -0.04 3.68 3.68 3hcoB1 PRO 617 HD3 0.04 0.26 0.10 -0.04 3.65 4.01 3hcoB1 LYS 618 H 0.02 0.27 -0.17 -0.55 8.42 7.98 3hcoB1 LYS 618 HA 0.01 0.04 0.47 -0.75 4.32 4.08 3hcoB1 LYS 618 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 3hcoB1 LYS 618 HB3 0.01 0.13 0.14 -0.04 1.79 2.02 3hcoB1 LYS 618 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.34 3hcoB1 LYS 618 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.42 3hcoB1 LYS 618 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 3hcoB1 LYS 618 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 3hcoB1 LYS 618 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3hcoB1 LYS 618 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 3hcoB1 ILE 619 H 0.06 0.56 -0.15 -0.55 8.25 8.18 3hcoB1 ILE 619 HA 0.04 0.01 0.41 -0.75 4.18 3.88 3hcoB1 ILE 619 HB 0.16 0.10 0.08 -0.04 1.89 2.18 3hcoB1 ILE 619 HG12 0.08 0.35 0.07 -0.04 1.49 1.94 3hcoB1 ILE 619 HG13 0.14 -0.03 -0.03 -0.04 1.21 1.25 3hcoB1 ILE 619 HG23 0.32 -0.02 -0.06 -0.04 0.93 1.12 3hcoB1 ILE 619 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 3hcoB1 GLN 620 H 0.10 0.71 0.02 -0.55 8.47 8.76 3hcoB1 GLN 620 HA 0.16 -0.03 0.56 -0.75 4.36 4.29 3hcoB1 GLN 620 HB2 0.07 0.13 0.22 -0.04 2.15 2.53 3hcoB1 GLN 620 HB3 0.06 -0.04 0.00 -0.04 2.02 2.00 3hcoB1 GLN 620 HG2 0.07 -0.05 0.16 -0.04 2.40 2.53 3hcoB1 GLN 620 HG3 0.09 -0.00 0.12 -0.04 2.39 2.56 3hcoB1 GLN 620 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.93 3hcoB1 GLN 620 HE22 0.06 0.35 0.11 -0.04 7.69 8.16 3hcoB1 GLU 621 H 0.04 0.58 -0.19 -0.55 8.60 8.48 3hcoB1 GLU 621 HA 0.03 -0.00 0.41 -0.75 4.29 3.97 3hcoB1 GLU 621 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 3hcoB1 GLU 621 HB3 0.01 0.19 0.21 -0.04 1.99 2.36 3hcoB1 GLU 621 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.27 3hcoB1 GLU 621 HG3 -0.01 -0.02 -0.23 -0.04 2.34 2.04 3hcoB1 GLN 622 H -0.01 0.42 -0.17 -0.55 8.47 8.16 3hcoB1 GLN 622 HA -0.07 0.02 0.40 -0.75 4.36 3.96 3hcoB1 GLN 622 HB2 -0.17 0.08 0.14 -0.04 2.15 2.16 3hcoB1 GLN 622 HB3 -0.21 -0.08 0.00 -0.04 2.02 1.69 3hcoB1 GLN 622 HG2 -0.05 0.23 0.06 -0.04 2.40 2.59 3hcoB1 GLN 622 HG3 -0.09 -0.04 -0.01 -0.04 2.39 2.20 3hcoB1 GLN 622 HE21 -0.07 -0.04 -0.05 -0.04 6.97 6.77 3hcoB1 GLN 622 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.61 3hcoB1 TYR 623 H 0.05 0.57 -0.14 -0.55 8.29 8.23 3hcoB1 TYR 623 HA -0.01 0.04 0.41 -0.75 4.56 4.26 3hcoB1 TYR 623 HB2 -0.01 0.11 0.08 -0.04 3.06 3.21 3hcoB1 TYR 623 HB3 -0.02 -0.08 -0.27 -0.04 2.98 2.57 3hcoB1 TYR 623 HD2 -0.01 0.14 -0.19 -0.04 7.15 7.04 3hcoB1 TYR 623 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 3hcoB1 ARG 624 H 0.10 0.75 -0.10 -0.55 8.46 8.65 3hcoB1 ARG 624 HA 0.06 -0.06 0.50 -0.75 4.34 4.08 3hcoB1 ARG 624 HB2 0.05 0.03 0.12 -0.04 1.90 2.06 3hcoB1 ARG 624 HB3 0.03 0.16 0.13 -0.04 1.80 2.08 3hcoB1 ARG 624 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 3hcoB1 ARG 624 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 3hcoB1 ARG 624 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 3hcoB1 ARG 624 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3hcoB1 ARG 625 H 0.00 0.49 -0.25 -0.55 8.46 8.15 3hcoB1 ARG 625 HA 0.00 0.03 0.35 -0.75 4.34 3.97 3hcoB1 ARG 625 HB2 -0.04 0.11 0.13 -0.04 1.90 2.05 3hcoB1 ARG 625 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 3hcoB1 ARG 625 HG2 -0.01 0.33 0.09 -0.04 1.67 2.04 3hcoB1 ARG 625 HG3 -0.03 -0.10 -0.00 -0.04 1.67 1.49 3hcoB1 ARG 625 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3hcoB1 ARG 625 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.12 3hcoB1 ILE 626 H 0.02 0.28 -0.61 -0.55 8.25 7.39 3hcoB1 ILE 626 HA 0.01 0.21 0.96 -0.75 4.18 4.61 3hcoB1 ILE 626 HB 0.03 -0.04 0.16 -0.04 1.89 2.00 3hcoB1 ILE 626 HG12 -0.05 0.05 0.03 -0.04 1.49 1.48 3hcoB1 ILE 626 HG13 0.12 0.11 -0.05 -0.04 1.21 1.35 3hcoB1 ILE 626 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.76 3hcoB1 ILE 626 HD13 0.09 -0.04 -0.25 -0.04 0.88 0.63 3hcoB1 GLY 627 H 0.04 0.51 -0.13 -0.55 8.43 8.30 3hcoB1 GLY 627 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 3hcoB1 GLY 627 HA3 0.04 0.13 0.70 -0.51 4.01 4.37 3hcoB1 GLY 628 H 0.08 0.58 0.06 -0.55 8.43 8.61 3hcoB1 GLY 628 HA2 0.05 -0.09 0.15 -0.51 4.01 3.62 3hcoB1 GLY 628 HA3 0.03 0.15 0.59 -0.51 4.01 4.27 3hcoB1 GLY 629 H 0.10 0.35 -0.13 -0.55 8.43 8.21 3hcoB1 GLY 629 HA2 -0.17 -0.09 -0.01 -0.51 4.01 3.24 3hcoB1 GLY 629 HA3 -0.10 0.25 0.37 -0.51 4.01 4.02 3hcoB1 SER 630 H -0.26 0.77 0.15 -0.55 8.46 8.57 3hcoB1 SER 630 HA 0.15 0.23 0.66 -0.75 4.49 4.77 3hcoB1 SER 630 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 3hcoB1 SER 630 HB3 -0.23 -0.01 -0.21 -0.04 3.93 3.44 3hcoB1 PRO 631 HA -0.01 0.19 0.69 -0.51 4.44 4.80 3hcoB1 PRO 631 HB2 -0.01 -0.08 0.12 -0.04 2.28 2.28 3hcoB1 PRO 631 HB3 0.05 0.15 0.06 -0.04 2.02 2.24 3hcoB1 PRO 631 HG2 0.50 -0.10 0.01 -0.04 2.03 2.40 3hcoB1 PRO 631 HG3 0.31 0.12 0.06 -0.04 2.03 2.49 3hcoB1 PRO 631 HD2 0.23 0.18 0.16 -0.04 3.68 4.21 3hcoB1 PRO 631 HD3 0.17 0.35 0.19 -0.04 3.65 4.32 3hcoB1 ILE 632 H 0.10 0.16 -0.43 -0.55 8.25 7.54 3hcoB1 ILE 632 HA 0.27 0.03 0.25 -0.75 4.18 3.97 3hcoB1 ILE 632 HB 0.12 0.09 -0.04 -0.04 1.89 2.02 3hcoB1 ILE 632 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 3hcoB1 ILE 632 HG13 0.09 0.00 -0.03 -0.04 1.21 1.23 3hcoB1 ILE 632 HG23 -0.26 0.01 -0.23 -0.04 0.93 0.41 3hcoB1 ILE 632 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 3hcoB1 LYS 633 H 0.08 0.19 -0.27 -0.55 8.42 7.87 3hcoB1 LYS 633 HA 0.48 0.07 0.33 -0.75 4.32 4.45 3hcoB1 LYS 633 HB2 0.29 0.03 0.08 -0.04 1.87 2.23 3hcoB1 LYS 633 HB3 0.11 0.02 0.05 -0.04 1.79 1.93 3hcoB1 LYS 633 HG2 0.14 -0.04 -0.03 -0.04 1.46 1.49 3hcoB1 LYS 633 HG3 0.28 0.04 0.05 -0.04 1.46 1.80 3hcoB1 LYS 633 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.67 3hcoB1 LYS 633 HD3 0.08 0.02 -0.03 -0.04 1.68 1.71 3hcoB1 LYS 633 HE2 0.17 0.09 0.05 -0.04 2.99 3.26 3hcoB1 LYS 633 HE3 0.15 -0.03 0.03 -0.04 2.99 3.11 3hcoB1 ILE 634 H -0.01 0.16 -0.18 -0.55 8.25 7.66 3hcoB1 ILE 634 HA -0.06 0.07 0.39 -0.75 4.18 3.84 3hcoB1 ILE 634 HB -0.44 0.07 0.10 -0.04 1.89 1.59 3hcoB1 ILE 634 HG12 -0.16 0.07 0.03 -0.04 1.49 1.39 3hcoB1 ILE 634 HG13 -0.09 0.02 0.01 -0.04 1.21 1.11 3hcoB1 ILE 634 HG23 -0.33 0.01 -0.04 -0.04 0.93 0.53 3hcoB1 ILE 634 HD13 -0.04 -0.06 0.05 -0.04 0.88 0.78 3hcoB1 TRP 635 H 0.02 0.50 -0.09 -0.55 7.97 7.86 3hcoB1 TRP 635 HA 0.03 0.06 0.43 -0.75 4.62 4.38 3hcoB1 TRP 635 HB2 0.05 0.02 0.03 -0.04 3.23 3.28 3hcoB1 TRP 635 HB3 0.04 0.04 -0.06 -0.04 3.23 3.20 3hcoB1 TRP 635 HD1 0.05 -0.06 -0.16 -0.04 7.22 7.01 3hcoB1 TRP 635 HE1 0.04 0.05 0.02 -0.04 10.20 10.27 3hcoB1 TRP 635 HE3 0.03 0.06 -0.17 -0.04 7.59 7.47 3hcoB1 TRP 635 HZ2 0.02 0.07 0.01 -0.04 7.44 7.49 3hcoB1 TRP 635 HZ3 0.02 0.05 -0.03 -0.04 7.13 7.13 3hcoB1 TRP 635 HH2 0.02 0.07 -0.00 -0.04 7.19 7.23 3hcoB1 THR 636 H 0.25 0.61 -0.18 -0.55 8.28 8.41 3hcoB1 THR 636 HA 0.11 0.01 0.36 -0.75 4.39 4.11 3hcoB1 THR 636 HB 0.22 0.07 0.08 -0.04 4.32 4.65 3hcoB1 THR 636 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 3hcoB1 SER 637 H 0.07 0.56 -0.12 -0.55 8.46 8.42 3hcoB1 SER 637 HA -0.20 0.02 0.45 -0.75 4.49 4.00 3hcoB1 SER 637 HB2 0.02 0.08 0.16 -0.04 3.95 4.16 3hcoB1 SER 637 HB3 0.10 -0.01 0.04 -0.04 3.93 4.02 3hcoB1 LYS 638 H 0.02 0.59 -0.05 -0.55 8.42 8.42 3hcoB1 LYS 638 HA -0.00 0.02 0.43 -0.75 4.32 4.02 3hcoB1 LYS 638 HB2 0.18 0.12 0.21 -0.04 1.87 2.34 3hcoB1 LYS 638 HB3 0.20 -0.01 -0.04 -0.04 1.79 1.90 3hcoB1 LYS 638 HG2 0.08 -0.03 0.01 -0.04 1.46 1.48 3hcoB1 LYS 638 HG3 0.05 -0.02 0.06 -0.04 1.46 1.51 3hcoB1 LYS 638 HD2 -0.03 -0.08 0.03 -0.04 1.69 1.58 3hcoB1 LYS 638 HD3 -0.13 0.12 0.03 -0.04 1.68 1.66 3hcoB1 LYS 638 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 3hcoB1 LYS 638 HE3 -0.09 -0.01 0.00 -0.04 2.99 2.85 3hcoB1 GLN 639 H 0.06 0.63 -0.16 -0.55 8.47 8.45 3hcoB1 GLN 639 HA -0.01 -0.01 0.44 -0.75 4.36 4.03 3hcoB1 GLN 639 HB2 0.02 0.00 0.12 -0.04 2.15 2.25 3hcoB1 GLN 639 HB3 -0.08 -0.08 -0.02 -0.04 2.02 1.80 3hcoB1 GLN 639 HG2 0.21 0.12 0.06 -0.04 2.40 2.76 3hcoB1 GLN 639 HG3 0.31 0.00 -0.05 -0.04 2.39 2.61 3hcoB1 GLN 639 HE21 0.16 0.09 -0.44 -0.04 6.97 6.75 3hcoB1 GLN 639 HE22 0.16 0.37 0.24 -0.04 7.69 8.42 3hcoB1 GLY 640 H -0.34 0.60 -0.20 -0.55 8.43 7.95 3hcoB1 GLY 640 HA2 -0.35 -0.03 0.31 -0.51 4.01 3.43 3hcoB1 GLY 640 HA3 -1.30 0.08 0.31 -0.51 4.01 2.59 3hcoB1 GLU 641 H -0.37 0.78 0.00 -0.55 8.60 8.47 3hcoB1 GLU 641 HA 0.08 0.03 0.53 -0.75 4.29 4.17 3hcoB1 GLU 641 HB2 -0.03 0.11 0.19 -0.04 2.09 2.31 3hcoB1 GLU 641 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3hcoB1 GLU 641 HG2 0.13 -0.00 0.05 -0.04 2.34 2.47 3hcoB1 GLU 641 HG3 0.15 0.02 0.05 -0.04 2.34 2.52 3hcoB1 GLY 642 H -0.07 0.54 -0.12 -0.55 8.43 8.24 3hcoB1 GLY 642 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 3hcoB1 GLY 642 HA3 -0.03 0.02 0.31 -0.51 4.01 3.79 3hcoB1 MET 643 H -0.10 0.56 -0.14 -0.55 8.47 8.24 3hcoB1 MET 643 HA -0.10 0.04 0.48 -0.75 4.52 4.18 3hcoB1 MET 643 HB2 -0.13 0.02 0.08 -0.04 2.15 2.09 3hcoB1 MET 643 HB3 -0.08 0.12 0.14 -0.04 2.03 2.17 3hcoB1 MET 643 HG2 -0.08 -0.00 -0.26 -0.04 2.63 2.25 3hcoB1 MET 643 HG3 -0.10 -0.11 -0.28 -0.04 2.56 2.03 3hcoB1 MET 643 HE3 0.07 0.01 -0.04 -0.04 2.10 2.10 3hcoB1 VAL 644 H -0.02 0.56 -0.08 -0.55 8.24 8.16 3hcoB1 VAL 644 HA -0.02 -0.03 0.34 -0.75 4.13 3.67 3hcoB1 VAL 644 HB 0.10 0.16 0.24 -0.04 2.12 2.58 3hcoB1 VAL 644 HG13 0.08 0.00 -0.04 -0.04 0.97 0.97 3hcoB1 VAL 644 HG23 0.17 -0.06 -0.05 -0.04 0.95 0.97 3hcoB1 LYS 645 H -0.00 0.51 -0.07 -0.55 8.42 8.31 3hcoB1 LYS 645 HA 0.01 0.04 0.40 -0.75 4.32 4.01 3hcoB1 LYS 645 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 3hcoB1 LYS 645 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 3hcoB1 LYS 645 HG2 0.01 -0.00 0.05 -0.04 1.46 1.47 3hcoB1 LYS 645 HG3 0.01 0.09 0.06 -0.04 1.46 1.58 3hcoB1 LYS 645 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 3hcoB1 LYS 645 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3hcoB1 LYS 645 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 3hcoB1 LYS 645 HE3 0.00 0.00 -0.08 -0.04 2.99 2.88 3hcoB1 LEU 646 H -0.05 0.39 -0.31 -0.55 8.37 7.85 3hcoB1 LEU 646 HA -0.06 0.06 0.59 -0.75 4.35 4.19 3hcoB1 LEU 646 HB2 -0.09 0.09 0.13 -0.04 1.64 1.73 3hcoB1 LEU 646 HB3 -0.08 -0.07 0.06 -0.04 1.64 1.50 3hcoB1 LEU 646 HG -0.05 0.21 0.09 -0.04 1.64 1.84 3hcoB1 LEU 646 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.67 3hcoB1 LEU 646 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 3hcoB1 LEU 647 H -0.13 0.55 -0.02 -0.55 8.37 8.23 3hcoB1 LEU 647 HA -0.24 -0.01 0.33 -0.75 4.35 3.67 3hcoB1 LEU 647 HB2 -0.37 0.06 0.15 -0.04 1.64 1.43 3hcoB1 LEU 647 HB3 -1.32 0.01 -0.07 -0.04 1.64 0.22 3hcoB1 LEU 647 HG -0.21 0.02 0.02 -0.04 1.64 1.43 3hcoB1 LEU 647 HD13 -0.22 -0.02 -0.16 -0.04 0.93 0.49 3hcoB1 LEU 647 HD23 -0.22 -0.00 -0.04 -0.04 0.89 0.59 3hcoB1 ASP 648 H -0.00 0.61 -0.06 -0.55 8.40 8.40 3hcoB1 ASP 648 HA 0.24 -0.00 0.29 -0.75 4.63 4.41 3hcoB1 ASP 648 HB2 0.04 0.14 0.11 -0.04 2.71 2.96 3hcoB1 ASP 648 HB3 0.05 0.00 0.03 -0.04 2.70 2.74 3hcoB1 GLU 649 H -0.03 0.21 -0.68 -0.55 8.60 7.54 3hcoB1 GLU 649 HA -0.01 0.12 0.69 -0.75 4.29 4.34 3hcoB1 GLU 649 HB2 -0.04 0.06 0.09 -0.04 2.09 2.16 3hcoB1 GLU 649 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 3hcoB1 GLU 649 HG2 -0.01 0.14 -0.01 -0.04 2.34 2.42 3hcoB1 GLU 649 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 3hcoB1 LEU 650 H -0.12 0.57 0.13 -0.55 8.37 8.41 3hcoB1 LEU 650 HA -0.20 -0.00 0.58 -0.75 4.35 3.97 3hcoB1 LEU 650 HB2 -0.30 -0.00 0.14 -0.04 1.64 1.44 3hcoB1 LEU 650 HB3 -0.89 -0.07 -0.06 -0.04 1.64 0.58 3hcoB1 LEU 650 HG -0.16 0.16 0.06 -0.04 1.64 1.65 3hcoB1 LEU 650 HD13 -0.17 -0.04 -0.19 -0.04 0.93 0.49 3hcoB1 LEU 650 HD23 -0.21 -0.02 0.01 -0.04 0.89 0.63 3hcoB1 SER 651 H -0.03 0.87 -0.12 -0.55 8.46 8.63 3hcoB1 SER 651 HA 0.07 0.16 0.79 -0.75 4.49 4.75 3hcoB1 SER 651 HB2 0.22 -0.00 -0.12 -0.04 3.95 4.01 3hcoB1 SER 651 HB3 0.16 0.03 0.04 -0.04 3.93 4.11 3hcoB1 PRO 652 HA 0.03 0.17 0.38 -0.51 4.44 4.51 3hcoB1 PRO 652 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 3hcoB1 PRO 652 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 3hcoB1 PRO 652 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 3hcoB1 PRO 652 HG3 0.00 0.16 0.04 -0.04 2.03 2.19 3hcoB1 PRO 652 HD2 0.03 0.02 0.08 -0.04 3.68 3.76 3hcoB1 PRO 652 HD3 -0.00 0.30 -0.61 -0.04 3.65 3.30 3hcoB1 ASN 653 H 0.03 0.10 -0.26 -0.55 8.53 7.85 3hcoB1 ASN 653 HA -0.00 0.07 0.35 -0.75 4.76 4.42 3hcoB1 ASN 653 HB2 0.03 -0.05 0.02 -0.04 2.88 2.84 3hcoB1 ASN 653 HB3 0.02 0.05 -0.18 -0.04 2.79 2.64 3hcoB1 ASN 653 HD21 0.00 -0.02 0.00 -0.04 7.03 6.98 3hcoB1 ASN 653 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 3hcoB1 THR 654 H 0.03 0.37 -0.39 -0.55 8.28 7.74 3hcoB1 THR 654 HA -0.07 0.22 0.84 -0.75 4.39 4.63 3hcoB1 THR 654 HB -0.00 -0.05 0.01 -0.04 4.32 4.24 3hcoB1 THR 654 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 3hcoB1 ALA 655 H -0.10 0.24 -0.18 -0.55 8.40 7.82 3hcoB1 ALA 655 HA -0.60 -0.16 0.40 -0.75 4.34 3.23 3hcoB1 ALA 655 HB3 -0.01 0.05 0.13 -0.04 1.41 1.53 3hcoB1 PRO 656 HA -0.08 -0.04 0.44 -0.51 4.44 4.25 3hcoB1 PRO 656 HB2 -0.04 0.01 -0.10 -0.04 2.28 2.11 3hcoB1 PRO 656 HB3 -0.02 0.00 0.07 -0.04 2.02 2.02 3hcoB1 PRO 656 HG2 -0.04 0.27 -0.12 -0.04 2.03 2.10 3hcoB1 PRO 656 HG3 -0.04 0.01 0.01 -0.04 2.03 1.98 3hcoB1 PRO 656 HD2 -0.08 -0.05 0.26 -0.04 3.68 3.77 3hcoB1 PRO 656 HD3 -0.06 0.21 0.55 -0.04 3.65 4.30 3hcoB1 HIS 657 H 0.09 0.09 0.19 -0.55 8.41 8.24 3hcoB1 HIS 657 HA 0.01 0.33 0.92 -0.75 4.63 5.13 3hcoB1 HIS 657 HB2 0.01 -0.07 0.11 -0.04 3.26 3.27 3hcoB1 HIS 657 HB3 0.03 -0.01 -0.01 -0.04 3.20 3.17 3hcoB1 HIS 657 HD2 0.01 0.02 -0.16 -0.04 6.97 6.80 3hcoB1 HIS 657 HE1 -0.01 0.25 -0.35 -0.04 7.75 7.59 3hcoB1 LYS 658 H 0.11 0.73 0.36 -0.55 8.42 9.07 3hcoB1 LYS 658 HA -0.05 0.10 0.81 -0.75 4.32 4.43 3hcoB1 LYS 658 HB2 -0.07 0.07 -0.13 -0.04 1.87 1.70 3hcoB1 LYS 658 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 3hcoB1 LYS 658 HG2 -0.93 0.05 -0.27 -0.04 1.46 0.27 3hcoB1 LYS 658 HG3 -0.38 -0.03 0.06 -0.04 1.46 1.06 3hcoB1 LYS 658 HD2 -0.19 0.03 -0.03 -0.04 1.69 1.46 3hcoB1 LYS 658 HD3 -0.13 0.03 -0.08 -0.04 1.68 1.46 3hcoB1 LYS 658 HE2 -1.06 -0.04 -0.10 -0.04 2.99 1.75 3hcoB1 LYS 658 HE3 -0.49 -0.03 -0.02 -0.04 2.99 2.42 3hcoB1 TYR 659 H -0.06 0.14 0.13 -0.55 8.29 7.95 3hcoB1 TYR 659 HA 0.07 0.17 0.91 -0.75 4.56 4.97 3hcoB1 TYR 659 HB2 0.01 0.03 0.12 -0.04 3.06 3.18 3hcoB1 TYR 659 HB3 -0.01 0.03 0.09 -0.04 2.98 3.05 3hcoB1 TYR 659 HD2 -0.05 0.06 -0.29 -0.04 7.15 6.83 3hcoB1 TYR 659 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 3hcoB1 TYR 660 H 0.31 0.82 0.41 -0.55 8.29 9.27 3hcoB1 TYR 660 HA -0.15 0.14 0.77 -0.75 4.56 4.56 3hcoB1 TYR 660 HB2 0.02 -0.06 -0.05 -0.04 3.06 2.93 3hcoB1 TYR 660 HB3 -0.03 0.01 -0.07 -0.04 2.98 2.84 3hcoB1 TYR 660 HD2 -0.04 -0.05 -0.16 -0.04 7.15 6.86 3hcoB1 TYR 660 HE2 -0.06 0.03 -0.15 -0.04 6.85 6.63 3hcoB1 ILE 661 H 0.02 0.18 0.11 -0.55 8.25 8.01 3hcoB1 ILE 661 HA -0.06 0.17 0.89 -0.75 4.18 4.43 3hcoB1 ILE 661 HB -0.18 -0.00 0.15 -0.04 1.89 1.81 3hcoB1 ILE 661 HG12 -0.05 0.02 -0.11 -0.04 1.49 1.32 3hcoB1 ILE 661 HG13 0.21 -0.01 -0.14 -0.04 1.21 1.24 3hcoB1 ILE 661 HG23 -1.11 0.00 -0.18 -0.04 0.93 -0.40 3hcoB1 ILE 661 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 3hcoB1 GLY 662 H -0.10 0.76 0.15 -0.55 8.43 8.69 3hcoB1 GLY 662 HA2 -0.05 0.20 0.61 -0.51 4.01 4.26 3hcoB1 GLY 662 HA3 0.02 -0.03 0.20 -0.51 4.01 3.69 3hcoB1 PHE 663 H -0.02 0.80 0.11 -0.55 8.34 8.67 3hcoB1 PHE 663 HA 0.01 0.24 0.71 -0.75 4.62 4.82 3hcoB1 PHE 663 HB2 0.04 0.44 -0.07 -0.04 3.15 3.51 3hcoB1 PHE 663 HB3 0.05 -0.17 -0.25 -0.04 3.06 2.65 3hcoB1 PHE 663 HD2 0.04 0.12 -0.28 -0.04 7.28 7.12 3hcoB1 PHE 663 HE2 0.04 0.00 -0.12 -0.04 7.38 7.25 3hcoB1 PHE 663 HZ 0.06 0.04 -0.30 -0.04 7.32 7.07 3hcoB1 ARG 664 H 0.02 0.33 0.36 -0.55 8.46 8.61 3hcoB1 ARG 664 HA -0.13 0.00 0.36 -0.75 4.34 3.81 3hcoB1 ARG 664 HB2 -0.28 -0.01 0.07 -0.04 1.90 1.64 3hcoB1 ARG 664 HB3 -1.17 0.01 0.14 -0.04 1.80 0.75 3hcoB1 ARG 664 HG2 -0.63 0.00 -0.06 -0.04 1.67 0.95 3hcoB1 ARG 664 HG3 -0.65 0.05 -0.08 -0.04 1.67 0.95 3hcoB1 ARG 664 HD2 -0.12 -0.03 0.02 -0.04 3.22 3.04 3hcoB1 ARG 664 HD3 -0.12 -0.05 -0.16 -0.04 3.22 2.86 3hcoB1 TYR 665 H 0.02 0.33 -0.02 -0.55 8.29 8.06 3hcoB1 TYR 665 HA 0.00 0.23 0.93 -0.75 4.56 4.98 3hcoB1 TYR 665 HB2 0.12 0.01 -0.04 -0.04 3.06 3.12 3hcoB1 TYR 665 HB3 -0.14 0.09 0.15 -0.04 2.98 3.04 3hcoB1 TYR 665 HD2 -0.05 0.07 -0.20 -0.04 7.15 6.93 3hcoB1 TYR 665 HE2 -0.08 0.00 -0.01 -0.04 6.85 6.72 3hcoB1 VAL 666 H 0.19 0.15 -0.15 -0.55 8.24 7.87 3hcoB1 VAL 666 HA 0.03 0.16 0.45 -0.75 4.13 4.02 3hcoB1 VAL 666 HB 0.12 -0.02 0.08 -0.04 2.12 2.26 3hcoB1 VAL 666 HG13 0.21 -0.00 -0.34 -0.04 0.97 0.79 3hcoB1 VAL 666 HG23 0.11 0.07 -0.17 -0.04 0.95 0.93 3hcoB1 HIS 667 H 0.03 0.11 0.06 -0.55 8.41 8.07 3hcoB1 HIS 667 HA 0.11 -0.12 0.40 -0.75 4.63 4.27 3hcoB1 HIS 667 HB2 0.08 0.02 0.07 -0.04 3.26 3.39 3hcoB1 HIS 667 HB3 0.07 0.05 0.08 -0.04 3.20 3.35 3hcoB1 HIS 667 HD2 0.08 -0.02 0.05 -0.04 6.97 7.04 3hcoB1 HIS 667 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 3hcoB1 PRO 668 HA 0.16 -0.07 0.44 -0.51 4.44 4.46 3hcoB1 PRO 668 HB2 -0.02 0.25 0.04 -0.04 2.28 2.50 3hcoB1 PRO 668 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3hcoB1 PRO 668 HG2 -0.11 0.04 0.13 -0.04 2.03 2.04 3hcoB1 PRO 668 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3hcoB1 PRO 668 HD2 -0.08 0.01 0.25 -0.04 3.68 3.82 3hcoB1 PRO 668 HD3 0.10 0.10 0.17 -0.04 3.65 3.99 3hcoB1 LEU 669 H 0.10 0.03 0.13 -0.55 8.37 8.08 3hcoB1 LEU 669 HA 0.05 0.53 0.48 -0.75 4.35 4.66 3hcoB1 LEU 669 HB2 0.04 -0.12 0.08 -0.04 1.64 1.60 3hcoB1 LEU 669 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 3hcoB1 LEU 669 HG -0.19 -0.10 -0.42 -0.04 1.64 0.89 3hcoB1 LEU 669 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 3hcoB1 LEU 669 HD23 -0.02 0.06 -0.29 -0.04 0.89 0.60 3hcoB1 THR 670 H 0.01 0.48 0.09 -0.55 8.28 8.31 3hcoB1 THR 670 HA 0.00 0.04 0.27 -0.75 4.39 3.94 3hcoB1 THR 670 HB -0.03 -0.00 -0.03 -0.04 4.32 4.22 3hcoB1 THR 670 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 3hcoB1 GLU 671 H -0.02 0.10 -0.29 -0.55 8.60 7.84 3hcoB1 GLU 671 HA -0.37 0.13 0.25 -0.75 4.29 3.54 3hcoB1 GLU 671 HB2 0.04 -0.06 0.02 -0.04 2.09 2.06 3hcoB1 GLU 671 HB3 0.15 0.08 -0.02 -0.04 1.99 2.16 3hcoB1 GLU 671 HG2 0.16 0.08 -0.01 -0.04 2.34 2.53 3hcoB1 GLU 671 HG3 0.09 0.07 -0.03 -0.04 2.34 2.43 3hcoB1 GLU 672 H -0.00 0.05 -0.26 -0.55 8.60 7.84 3hcoB1 GLU 672 HA 0.00 0.10 0.47 -0.75 4.29 4.11 3hcoB1 GLU 672 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 3hcoB1 GLU 672 HB3 0.06 0.05 0.04 -0.04 1.99 2.10 3hcoB1 GLU 672 HG2 0.09 0.09 0.02 -0.04 2.34 2.50 3hcoB1 GLU 672 HG3 0.08 -0.07 0.02 -0.04 2.34 2.33 3hcoB1 ALA 673 H -0.03 0.48 -0.31 -0.55 8.40 8.00 3hcoB1 ALA 673 HA 0.02 0.04 0.44 -0.75 4.34 4.09 3hcoB1 ALA 673 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 3hcoB1 ILE 674 H -0.18 0.44 -0.13 -0.55 8.25 7.82 3hcoB1 ILE 674 HA -0.01 0.05 0.39 -0.75 4.18 3.85 3hcoB1 ILE 674 HB -0.85 0.04 0.11 -0.04 1.89 1.15 3hcoB1 ILE 674 HG12 0.22 -0.00 -0.04 -0.04 1.49 1.62 3hcoB1 ILE 674 HG13 -0.04 0.06 -0.02 -0.04 1.21 1.16 3hcoB1 ILE 674 HG23 -0.25 0.01 -0.13 -0.04 0.93 0.52 3hcoB1 ILE 674 HD13 -0.33 -0.03 -0.11 -0.04 0.88 0.38 3hcoB1 GLU 675 H -0.27 0.48 -0.18 -0.55 8.60 8.09 3hcoB1 GLU 675 HA -0.01 0.04 0.33 -0.75 4.29 3.89 3hcoB1 GLU 675 HB2 -0.02 0.08 0.13 -0.04 2.09 2.24 3hcoB1 GLU 675 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 3hcoB1 GLU 675 HG2 0.04 0.00 -0.12 -0.04 2.34 2.22 3hcoB1 GLU 675 HG3 0.09 0.01 0.02 -0.04 2.34 2.42 3hcoB1 GLU 676 H -0.03 0.44 -0.21 -0.55 8.60 8.26 3hcoB1 GLU 676 HA 0.02 0.04 0.54 -0.75 4.29 4.14 3hcoB1 GLU 676 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 3hcoB1 GLU 676 HB3 0.09 0.06 0.08 -0.04 1.99 2.17 3hcoB1 GLU 676 HG2 0.16 0.02 -0.15 -0.04 2.34 2.34 3hcoB1 GLU 676 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 3hcoB1 MET 677 H -0.18 0.54 -0.18 -0.55 8.47 8.11 3hcoB1 MET 677 HA -0.35 0.02 0.30 -0.75 4.52 3.74 3hcoB1 MET 677 HB2 -0.21 0.12 0.11 -0.04 2.15 2.14 3hcoB1 MET 677 HB3 -0.40 -0.03 -0.07 -0.04 2.03 1.48 3hcoB1 MET 677 HG2 -1.95 -0.05 -0.08 -0.04 2.63 0.51 3hcoB1 MET 677 HG3 -0.72 0.26 0.04 -0.04 2.56 2.10 3hcoB1 MET 677 HE3 -0.42 -0.01 -0.18 -0.04 2.10 1.44 3hcoB1 GLU 678 H -0.04 0.49 -0.28 -0.55 8.60 8.23 3hcoB1 GLU 678 HA 0.03 0.03 0.35 -0.75 4.29 3.95 3hcoB1 GLU 678 HB2 0.06 0.13 0.12 -0.04 2.09 2.36 3hcoB1 GLU 678 HB3 0.10 -0.02 -0.02 -0.04 1.99 2.02 3hcoB1 GLU 678 HG2 0.17 -0.01 -0.04 -0.04 2.34 2.42 3hcoB1 GLU 678 HG3 0.17 -0.04 -0.13 -0.04 2.34 2.30 3hcoB1 ARG 679 H 0.02 0.41 -0.07 -0.55 8.46 8.26 3hcoB1 ARG 679 HA 0.03 0.04 0.46 -0.75 4.34 4.10 3hcoB1 ARG 679 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 3hcoB1 ARG 679 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 3hcoB1 ARG 679 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 3hcoB1 ARG 679 HG3 0.03 0.26 0.15 -0.04 1.67 2.07 3hcoB1 ARG 679 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 3hcoB1 ARG 679 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 3hcoB1 ASP 680 H 0.01 0.42 -0.39 -0.55 8.40 7.89 3hcoB1 ASP 680 HA 0.02 0.00 0.47 -0.75 4.63 4.38 3hcoB1 ASP 680 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 3hcoB1 ASP 680 HB3 0.07 -0.00 -0.02 -0.04 2.70 2.71 3hcoB1 GLY 681 H 0.00 0.32 -0.65 -0.55 8.43 7.55 3hcoB1 GLY 681 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 3hcoB1 GLY 681 HA3 -0.00 -0.04 0.32 -0.51 4.01 3.78 3hcoB1 LEU 682 H -0.05 0.15 -0.17 -0.55 8.37 7.75 3hcoB1 LEU 682 HA -0.04 0.25 0.44 -0.75 4.35 4.25 3hcoB1 LEU 682 HB2 -0.15 -0.12 -0.15 -0.04 1.64 1.18 3hcoB1 LEU 682 HB3 -0.09 0.06 -0.02 -0.04 1.64 1.54 3hcoB1 LEU 682 HG -0.04 0.09 -0.09 -0.04 1.64 1.55 3hcoB1 LEU 682 HD13 -0.26 -0.06 -0.04 -0.04 0.93 0.53 3hcoB1 LEU 682 HD23 0.06 0.04 -0.41 -0.04 0.89 0.53 3hcoB1 GLU 683 H -0.06 0.47 0.35 -0.55 8.60 8.81 3hcoB1 GLU 683 HA -0.05 0.10 0.75 -0.75 4.29 4.34 3hcoB1 GLU 683 HB2 -0.05 0.15 0.23 -0.04 2.09 2.37 3hcoB1 GLU 683 HB3 -0.04 -0.08 0.04 -0.04 1.99 1.87 3hcoB1 GLU 683 HG2 -0.03 -0.05 0.08 -0.04 2.34 2.30 3hcoB1 GLU 683 HG3 -0.04 0.09 0.08 -0.04 2.34 2.44 3hcoB1 ARG 684 H -0.09 0.39 0.22 -0.55 8.46 8.42 3hcoB1 ARG 684 HA -0.11 0.24 0.90 -0.75 4.34 4.62 3hcoB1 ARG 684 HB2 -0.05 0.03 -0.17 -0.04 1.90 1.68 3hcoB1 ARG 684 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 3hcoB1 ARG 684 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.44 3hcoB1 ARG 684 HG3 -0.02 0.08 -0.03 -0.04 1.67 1.66 3hcoB1 ARG 684 HD2 0.03 -0.08 -0.14 -0.04 3.22 2.99 3hcoB1 ARG 684 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 3hcoB1 ALA 685 H -0.23 0.80 0.24 -0.55 8.40 8.67 3hcoB1 ALA 685 HA -0.31 0.21 0.94 -0.75 4.34 4.42 3hcoB1 ALA 685 HB3 -1.32 -0.01 -0.18 -0.04 1.41 -0.15 3hcoB1 ILE 686 H -0.04 0.57 0.27 -0.55 8.25 8.49 3hcoB1 ILE 686 HA 0.25 0.25 0.84 -0.75 4.18 4.77 3hcoB1 ILE 686 HB 0.08 -0.08 0.13 -0.04 1.89 1.99 3hcoB1 ILE 686 HG12 0.19 0.09 -0.24 -0.04 1.49 1.48 3hcoB1 ILE 686 HG13 0.06 -0.01 -0.31 -0.04 1.21 0.90 3hcoB1 ILE 686 HG23 -0.09 -0.02 -0.32 -0.04 0.93 0.46 3hcoB1 ILE 686 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.79 3hcoB1 ALA 687 H 0.49 0.75 0.35 -0.55 8.40 9.44 3hcoB1 ALA 687 HA 0.44 0.07 0.64 -0.75 4.34 4.74 3hcoB1 ALA 687 HB3 0.35 -0.01 0.14 -0.04 1.41 1.85 3hcoB1 PHE 688 H 0.30 0.87 0.26 -0.55 8.34 9.23 3hcoB1 PHE 688 HA 0.01 0.10 0.90 -0.75 4.62 4.87 3hcoB1 PHE 688 HB2 -0.03 -0.00 -0.16 -0.04 3.15 2.92 3hcoB1 PHE 688 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.02 3hcoB1 PHE 688 HD2 -0.07 0.04 -0.06 -0.04 7.28 7.16 3hcoB1 PHE 688 HE2 -0.72 -0.05 -0.08 -0.04 7.38 6.49 3hcoB1 PHE 688 HZ -1.10 -0.08 -0.06 -0.04 7.32 6.05 3hcoB1 THR 689 H 0.40 0.58 0.20 -0.55 8.28 8.92 3hcoB1 THR 689 HA 0.17 -0.01 0.48 -0.75 4.39 4.28 3hcoB1 THR 689 HB 0.25 0.03 0.12 -0.04 4.32 4.68 3hcoB1 THR 689 HG23 0.47 0.13 -0.22 -0.04 1.22 1.55 3hcoB1 GLN 690 H -0.02 0.61 0.35 -0.55 8.47 8.86 3hcoB1 GLN 690 HA 0.14 0.20 0.71 -0.75 4.36 4.65 3hcoB1 GLN 690 HB2 -0.23 0.01 0.07 -0.04 2.15 1.96 3hcoB1 GLN 690 HB3 -0.11 -0.10 0.12 -0.04 2.02 1.89 3hcoB1 GLN 690 HG2 -0.14 0.03 -0.08 -0.04 2.40 2.17 3hcoB1 GLN 690 HG3 -0.08 -0.07 -0.14 -0.04 2.39 2.05 3hcoB1 GLN 690 HE21 -1.90 -0.03 -0.20 -0.04 6.97 4.80 3hcoB1 GLN 690 HE22 -0.71 0.32 -0.30 -0.04 7.69 6.96 3hcoB1 TYR 691 H 0.19 0.07 -0.20 -0.55 8.29 7.80 3hcoB1 TYR 691 HA -0.12 0.19 0.83 -0.75 4.56 4.70 3hcoB1 TYR 691 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.10 3hcoB1 TYR 691 HB3 -0.00 0.12 0.09 -0.04 2.98 3.14 3hcoB1 TYR 691 HD2 0.06 0.10 0.06 -0.04 7.15 7.33 3hcoB1 TYR 691 HE2 0.16 0.06 -0.08 -0.04 6.85 6.95 3hcoB1 PRO 692 HA -1.88 0.07 0.25 -0.51 4.44 2.38 3hcoB1 PRO 692 HB2 -0.33 0.05 -0.07 -0.04 2.28 1.88 3hcoB1 PRO 692 HB3 -0.89 0.14 -0.07 -0.04 2.02 1.16 3hcoB1 PRO 692 HG2 -0.29 0.08 -0.04 -0.04 2.03 1.74 3hcoB1 PRO 692 HG3 -1.32 0.06 -0.08 -0.04 2.03 0.64 3hcoB1 PRO 692 HD2 -0.14 0.09 0.10 -0.04 3.68 3.70 3hcoB1 PRO 692 HD3 -0.30 0.32 0.07 -0.04 3.65 3.70 3hcoB1 GLN 693 H -0.03 0.16 -0.25 -0.55 8.47 7.80 3hcoB1 GLN 693 HA 0.02 0.13 0.81 -0.75 4.36 4.56 3hcoB1 GLN 693 HB2 0.09 -0.02 0.00 -0.04 2.15 2.19 3hcoB1 GLN 693 HB3 0.02 0.02 -0.09 -0.04 2.02 1.92 3hcoB1 GLN 693 HG2 -0.10 0.02 -0.39 -0.04 2.40 1.88 3hcoB1 GLN 693 HG3 -0.07 0.02 -0.32 -0.04 2.39 1.97 3hcoB1 GLN 693 HE21 -0.07 0.52 0.19 -0.04 6.97 7.57 3hcoB1 GLN 693 HE22 -0.11 0.02 0.03 -0.04 7.69 7.60 3hcoB1 TYR 694 H 0.22 0.15 0.12 -0.55 8.29 8.23 3hcoB1 TYR 694 HA 0.05 0.07 0.37 -0.75 4.56 4.29 3hcoB1 TYR 694 HB2 0.06 0.12 0.08 -0.04 3.06 3.28 3hcoB1 TYR 694 HB3 0.05 -0.02 0.09 -0.04 2.98 3.06 3hcoB1 TYR 694 HD2 0.04 0.12 -0.19 -0.04 7.15 7.08 3hcoB1 TYR 694 HE2 0.00 -0.00 -0.15 -0.04 6.85 6.66 3hcoB1 SER 695 H -0.34 0.11 0.33 -0.55 8.46 8.02 3hcoB1 SER 695 HA 0.03 0.18 0.68 -0.75 4.49 4.63 3hcoB1 SER 695 HB2 -0.33 0.14 0.09 -0.04 3.95 3.81 3hcoB1 SER 695 HB3 -0.40 -0.04 0.15 -0.04 3.93 3.60 3hcoB1 CYS 696 H -0.03 0.24 0.17 -0.55 8.50 8.33 3hcoB1 CYS 696 HA -0.14 0.06 0.60 -0.75 4.58 4.34 3hcoB1 CYS 696 HB2 -0.03 0.04 0.15 -0.04 2.97 3.08 3hcoB1 CYS 696 HB3 -0.01 0.09 0.11 -0.04 2.97 3.13 3hcoB1 SER 697 H -0.21 0.00 -0.19 -0.55 8.46 7.52 3hcoB1 SER 697 HA -0.13 0.30 0.39 -0.75 4.49 4.30 3hcoB1 SER 697 HB2 -0.15 0.09 0.13 -0.04 3.95 3.98 3hcoB1 SER 697 HB3 -0.18 0.04 0.14 -0.04 3.93 3.89 3hcoB1 THR 698 H -0.38 0.11 -0.45 -0.55 8.28 7.02 3hcoB1 THR 698 HA -0.35 0.24 0.83 -0.75 4.39 4.36 3hcoB1 THR 698 HB -2.34 0.03 0.09 -0.04 4.32 2.06 3hcoB1 THR 698 HG23 -0.38 0.02 -0.10 -0.04 1.22 0.72 3hcoB1 THR 699 H -0.58 0.10 0.22 -0.55 8.28 7.48 3hcoB1 THR 699 HA -0.01 0.04 0.42 -0.75 4.39 4.08 3hcoB1 THR 699 HB -0.71 -0.02 0.17 -0.04 4.32 3.72 3hcoB1 THR 699 HG23 0.14 0.08 0.01 -0.04 1.22 1.41 3hcoB1 GLY 700 H -0.52 0.36 -0.12 -0.55 8.43 7.61 3hcoB1 GLY 700 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 3hcoB1 GLY 700 HA3 -0.10 0.09 0.39 -0.51 4.01 3.88 3hcoB1 SER 701 H -0.13 0.22 -0.33 -0.55 8.46 7.68 3hcoB1 SER 701 HA -0.02 -0.02 0.40 -0.75 4.49 4.11 3hcoB1 SER 701 HB2 -0.04 0.10 -0.10 -0.04 3.95 3.87 3hcoB1 SER 701 HB3 -0.06 0.12 -0.04 -0.04 3.93 3.90 3hcoB1 SER 702 H -0.03 0.51 -0.18 -0.55 8.46 8.21 3hcoB1 SER 702 HA 0.00 0.01 0.44 -0.75 4.49 4.19 3hcoB1 SER 702 HB2 0.08 0.07 0.07 -0.04 3.95 4.13 3hcoB1 SER 702 HB3 0.09 -0.00 -0.08 -0.04 3.93 3.89 3hcoB1 LEU 703 H 0.04 0.62 -0.14 -0.55 8.37 8.34 3hcoB1 LEU 703 HA 0.12 0.07 0.58 -0.75 4.35 4.36 3hcoB1 LEU 703 HB2 0.11 0.06 0.13 -0.04 1.64 1.90 3hcoB1 LEU 703 HB3 0.21 0.01 0.01 -0.04 1.64 1.82 3hcoB1 LEU 703 HG 0.07 0.09 0.02 -0.04 1.64 1.78 3hcoB1 LEU 703 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 3hcoB1 LEU 703 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 3hcoB1 ASN 704 H 0.05 0.79 0.01 -0.55 8.53 8.83 3hcoB1 ASN 704 HA 0.07 0.00 0.37 -0.75 4.76 4.45 3hcoB1 ASN 704 HB2 0.03 0.10 0.21 -0.04 2.88 3.18 3hcoB1 ASN 704 HB3 0.05 -0.09 0.02 -0.04 2.79 2.73 3hcoB1 ASN 704 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.83 3hcoB1 ASN 704 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 3hcoB1 ALA 705 H 0.01 0.43 -0.47 -0.55 8.40 7.83 3hcoB1 ALA 705 HA 0.01 -0.02 0.32 -0.75 4.34 3.90 3hcoB1 ALA 705 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3hcoB1 ILE 706 H -0.04 0.38 -0.32 -0.55 8.25 7.72 3hcoB1 ILE 706 HA -0.19 0.01 0.37 -0.75 4.18 3.62 3hcoB1 ILE 706 HB -0.16 0.15 0.16 -0.04 1.89 2.00 3hcoB1 ILE 706 HG12 -0.12 -0.08 -0.03 -0.04 1.49 1.22 3hcoB1 ILE 706 HG13 -0.02 0.26 0.14 -0.04 1.21 1.55 3hcoB1 ILE 706 HG23 -0.82 0.00 -0.11 -0.04 0.93 -0.03 3hcoB1 ILE 706 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.78 3hcoB1 TYR 707 H -0.13 0.40 -0.09 -0.55 8.29 7.92 3hcoB1 TYR 707 HA -0.77 0.09 0.42 -0.75 4.56 3.55 3hcoB1 TYR 707 HB2 -0.51 0.04 0.05 -0.04 3.06 2.60 3hcoB1 TYR 707 HB3 -0.19 0.02 0.13 -0.04 2.98 2.89 3hcoB1 TYR 707 HD2 -0.11 0.03 -0.10 -0.04 7.15 6.93 3hcoB1 TYR 707 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 3hcoB1 ARG 708 H -0.00 0.77 -0.06 -0.55 8.46 8.61 3hcoB1 ARG 708 HA -0.25 -0.00 0.33 -0.75 4.34 3.66 3hcoB1 ARG 708 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 3hcoB1 ARG 708 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.71 3hcoB1 ARG 708 HG2 0.18 0.00 0.02 -0.04 1.67 1.84 3hcoB1 ARG 708 HG3 0.06 0.00 -0.08 -0.04 1.67 1.61 3hcoB1 ARG 708 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 3hcoB1 ARG 708 HD3 0.08 0.02 -0.01 -0.04 3.22 3.27 3hcoB1 TYR 709 H -0.06 0.52 -0.42 -0.55 8.29 7.78 3hcoB1 TYR 709 HA -0.17 -0.05 0.39 -0.75 4.56 3.97 3hcoB1 TYR 709 HB2 -0.21 -0.03 0.10 -0.04 3.06 2.88 3hcoB1 TYR 709 HB3 -0.40 0.22 0.18 -0.04 2.98 2.93 3hcoB1 TYR 709 HD2 -0.72 -0.00 -0.09 -0.04 7.15 6.30 3hcoB1 TYR 709 HE2 -0.22 0.00 -0.09 -0.04 6.85 6.50 3hcoB1 TYR 710 H -0.09 0.43 -0.04 -0.55 8.29 8.03 3hcoB1 TYR 710 HA -0.19 0.02 0.41 -0.75 4.56 4.05 3hcoB1 TYR 710 HB2 -0.20 0.02 0.16 -0.04 3.06 3.01 3hcoB1 TYR 710 HB3 -0.02 0.24 0.13 -0.04 2.98 3.29 3hcoB1 TYR 710 HD2 -0.10 0.16 -0.10 -0.04 7.15 7.06 3hcoB1 TYR 710 HE2 0.05 -0.03 -0.09 -0.04 6.85 6.73 3hcoB1 ASN 711 H -0.36 0.46 -0.23 -0.55 8.53 7.86 3hcoB1 ASN 711 HA -0.16 0.08 0.40 -0.75 4.76 4.33 3hcoB1 ASN 711 HB2 -0.81 0.08 0.03 -0.04 2.88 2.14 3hcoB1 ASN 711 HB3 -0.34 -0.01 0.02 -0.04 2.79 2.42 3hcoB1 ASN 711 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.93 3hcoB1 ASN 711 HD22 -0.13 0.04 -0.05 -0.04 7.74 7.56 3hcoB1 GLN 712 H -0.23 0.59 -0.11 -0.55 8.47 8.17 3hcoB1 GLN 712 HA -0.11 0.03 0.58 -0.75 4.36 4.11 3hcoB1 GLN 712 HB2 -0.13 0.05 0.15 -0.04 2.15 2.18 3hcoB1 GLN 712 HB3 -0.22 0.03 0.13 -0.04 2.02 1.92 3hcoB1 GLN 712 HG2 -0.09 0.01 -0.02 -0.04 2.40 2.26 3hcoB1 GLN 712 HG3 -0.06 -0.05 0.05 -0.04 2.39 2.29 3hcoB1 GLN 712 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.85 3hcoB1 GLN 712 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 3hcoB1 VAL 713 H -0.36 0.58 -0.04 -0.55 8.24 7.86 3hcoB1 VAL 713 HA -0.16 0.02 0.43 -0.75 4.13 3.67 3hcoB1 VAL 713 HB -0.18 -0.05 0.13 -0.04 2.12 1.98 3hcoB1 VAL 713 HG13 -0.70 0.03 0.03 -0.04 0.97 0.29 3hcoB1 VAL 713 HG23 -0.27 -0.01 -0.05 -0.04 0.95 0.59 3hcoB1 GLY 714 H -0.12 0.11 -1.15 -0.55 8.43 6.73 3hcoB1 GLY 714 HA2 -0.05 0.05 0.25 -0.51 4.01 3.75 3hcoB1 GLY 714 HA3 -0.04 -0.06 0.26 -0.51 4.01 3.67 3hcoB1 ARG 715 H -0.01 0.20 -0.39 -0.55 8.46 7.71 3hcoB1 ARG 715 HA 0.03 0.14 0.72 -0.75 4.34 4.48 3hcoB1 ARG 715 HB2 0.07 -0.06 0.12 -0.04 1.90 1.99 3hcoB1 ARG 715 HB3 0.03 0.04 -0.01 -0.04 1.80 1.82 3hcoB1 ARG 715 HG2 0.02 -0.00 -0.13 -0.04 1.67 1.52 3hcoB1 ARG 715 HG3 0.11 -0.00 -0.13 -0.04 1.67 1.61 3hcoB1 ARG 715 HD2 0.01 0.10 -0.05 -0.04 3.22 3.23 3hcoB1 ARG 715 HD3 0.02 -0.08 -0.03 -0.04 3.22 3.10 3hcoB1 LYS 716 H 0.06 0.11 0.12 -0.55 8.42 8.15 3hcoB1 LYS 716 HA -0.01 0.13 0.58 -0.75 4.32 4.27 3hcoB1 LYS 716 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 3hcoB1 LYS 716 HB3 -0.03 0.10 0.07 -0.04 1.79 1.88 3hcoB1 LYS 716 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 3hcoB1 LYS 716 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.35 3hcoB1 LYS 716 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 3hcoB1 LYS 716 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 3hcoB1 LYS 716 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 3hcoB1 LYS 716 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hcoB1 PRO 717 HA 0.18 -0.01 0.48 -0.51 4.44 4.57 3hcoB1 PRO 717 HB2 0.03 0.19 0.09 -0.04 2.28 2.55 3hcoB1 PRO 717 HB3 0.26 -0.03 0.12 -0.04 2.02 2.34 3hcoB1 PRO 717 HG2 -0.33 0.06 0.10 -0.04 2.03 1.82 3hcoB1 PRO 717 HG3 -1.38 -0.01 0.08 -0.04 2.03 0.69 3hcoB1 PRO 717 HD2 -0.18 0.11 0.21 -0.04 3.68 3.77 3hcoB1 PRO 717 HD3 -0.36 0.14 0.23 -0.04 3.65 3.61 3hcoB1 THR 718 H 0.19 0.09 0.15 -0.55 8.28 8.16 3hcoB1 THR 718 HA 0.04 0.20 0.85 -0.75 4.39 4.73 3hcoB1 THR 718 HB 0.04 0.02 0.17 -0.04 4.32 4.50 3hcoB1 THR 718 HG23 0.09 -0.00 -0.01 -0.04 1.22 1.25 3hcoB1 MET 719 H 0.07 0.01 -0.12 -0.55 8.47 7.89 3hcoB1 MET 719 HA -0.08 0.36 0.73 -0.75 4.52 4.78 3hcoB1 MET 719 HB2 -0.46 -0.09 -0.31 -0.04 2.15 1.24 3hcoB1 MET 719 HB3 -0.27 0.06 -0.35 -0.04 2.03 1.43 3hcoB1 MET 719 HG2 -0.07 0.26 -0.31 -0.04 2.63 2.47 3hcoB1 MET 719 HG3 0.03 -0.23 -0.16 -0.04 2.56 2.16 3hcoB1 MET 719 HE3 -0.01 -0.03 -0.13 -0.04 2.10 1.90 3hcoB1 LYS 720 H -0.10 0.46 0.05 -0.55 8.42 8.27 3hcoB1 LYS 720 HA -0.01 0.03 0.63 -0.75 4.32 4.23 3hcoB1 LYS 720 HB2 -0.05 0.26 0.31 -0.04 1.87 2.35 3hcoB1 LYS 720 HB3 -0.05 -0.14 0.25 -0.04 1.79 1.81 3hcoB1 LYS 720 HG2 -0.01 -0.07 -0.00 -0.04 1.46 1.34 3hcoB1 LYS 720 HG3 -0.00 0.23 0.07 -0.04 1.46 1.71 3hcoB1 LYS 720 HD2 -0.02 -0.10 -0.17 -0.04 1.69 1.36 3hcoB1 LYS 720 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 3hcoB1 LYS 720 HE2 -0.03 0.12 0.06 -0.04 2.99 3.10 3hcoB1 LYS 720 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 3hcoB1 TRP 721 H 0.19 0.13 0.22 -0.55 7.97 7.96 3hcoB1 TRP 721 HA 0.12 0.35 0.85 -0.75 4.62 5.18 3hcoB1 TRP 721 HB2 -0.18 0.01 0.12 -0.04 3.23 3.14 3hcoB1 TRP 721 HB3 0.24 -0.02 0.01 -0.04 3.23 3.43 3hcoB1 TRP 721 HD1 -0.08 0.14 -0.01 -0.04 7.22 7.23 3hcoB1 TRP 721 HE1 0.36 -0.06 -0.06 -0.04 10.20 10.40 3hcoB1 TRP 721 HE3 0.39 0.14 -0.04 -0.04 7.59 8.04 3hcoB1 TRP 721 HZ2 0.15 -0.03 -0.08 -0.04 7.44 7.44 3hcoB1 TRP 721 HZ3 0.20 -0.08 -0.27 -0.04 7.13 6.95 3hcoB1 TRP 721 HH2 0.06 -0.06 -0.14 -0.04 7.19 7.01 3hcoB1 SER 722 H 0.50 0.46 0.49 -0.55 8.46 9.36 3hcoB1 SER 722 HA 0.46 0.22 0.49 -0.75 4.49 4.91 3hcoB1 SER 722 HB2 0.35 0.04 0.22 -0.04 3.95 4.51 3hcoB1 SER 722 HB3 0.21 0.14 0.07 -0.04 3.93 4.30 3hcoB1 THR 723 H 0.21 0.69 0.21 -0.55 8.28 8.84 3hcoB1 THR 723 HA 0.06 0.15 0.96 -0.75 4.39 4.81 3hcoB1 THR 723 HB -0.67 0.03 -0.07 -0.04 4.32 3.57 3hcoB1 THR 723 HG23 -0.37 -0.01 0.06 -0.04 1.22 0.86 3hcoB1 ILE 724 H -0.07 0.58 0.16 -0.55 8.25 8.38 3hcoB1 ILE 724 HA -0.13 0.10 0.75 -0.75 4.18 4.15 3hcoB1 ILE 724 HB -0.19 -0.05 0.21 -0.04 1.89 1.82 3hcoB1 ILE 724 HG12 -0.66 0.05 -0.03 -0.04 1.49 0.81 3hcoB1 ILE 724 HG13 -1.03 0.01 -0.21 -0.04 1.21 -0.07 3hcoB1 ILE 724 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 3hcoB1 ILE 724 HD13 -0.84 -0.00 -0.18 -0.04 0.88 -0.18 3hcoB1 ASP 725 H 0.10 0.13 -0.00 -0.55 8.40 8.07 3hcoB1 ASP 725 HA 0.21 0.17 0.66 -0.75 4.63 4.91 3hcoB1 ASP 725 HB2 0.23 -0.03 0.08 -0.04 2.71 2.95 3hcoB1 ASP 725 HB3 0.03 0.09 -0.01 -0.04 2.70 2.76 3hcoB1 ARG 726 H 0.31 0.27 -0.01 -0.55 8.46 8.48 3hcoB1 ARG 726 HA 0.25 0.19 0.28 -0.75 4.34 4.30 3hcoB1 ARG 726 HB2 0.15 0.01 0.19 -0.04 1.90 2.22 3hcoB1 ARG 726 HB3 0.25 0.10 -0.04 -0.04 1.80 2.07 3hcoB1 ARG 726 HG2 0.15 -0.10 -0.07 -0.04 1.67 1.61 3hcoB1 ARG 726 HG3 0.14 0.03 -0.14 -0.04 1.67 1.66 3hcoB1 ARG 726 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 3hcoB1 ARG 726 HD3 0.07 -0.00 -0.00 -0.04 3.22 3.25 3hcoB1 TRP 727 H -0.06 0.78 0.19 -0.55 7.97 8.34 3hcoB1 TRP 727 HA 0.12 0.07 0.45 -0.75 4.62 4.51 3hcoB1 TRP 727 HB2 0.16 -0.14 0.22 -0.04 3.23 3.43 3hcoB1 TRP 727 HB3 0.12 0.14 0.12 -0.04 3.23 3.56 3hcoB1 TRP 727 HD1 0.21 -0.11 -0.67 -0.04 7.22 6.60 3hcoB1 TRP 727 HE1 0.16 0.40 -0.27 -0.04 10.20 10.45 3hcoB1 TRP 727 HE3 0.14 -0.11 0.03 -0.04 7.59 7.61 3hcoB1 TRP 727 HZ2 -0.15 0.04 -0.15 -0.04 7.44 7.14 3hcoB1 TRP 727 HZ3 0.21 -0.05 -0.06 -0.04 7.13 7.20 3hcoB1 TRP 727 HH2 0.24 -0.01 -0.09 -0.04 7.19 7.28 3hcoB1 PRO 728 HA -0.05 0.07 0.17 -0.51 4.44 4.13 3hcoB1 PRO 728 HB2 0.00 0.14 0.02 -0.04 2.28 2.40 3hcoB1 PRO 728 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.90 3hcoB1 PRO 728 HG2 0.07 0.06 0.02 -0.04 2.03 2.14 3hcoB1 PRO 728 HG3 0.06 0.00 0.09 -0.04 2.03 2.13 3hcoB1 PRO 728 HD2 0.16 0.11 0.06 -0.04 3.68 3.96 3hcoB1 PRO 728 HD3 0.11 0.08 0.18 -0.04 3.65 3.97 3hcoB1 THR 729 H 0.18 0.04 -0.37 -0.55 8.28 7.58 3hcoB1 THR 729 HA 0.10 0.28 0.88 -0.75 4.39 4.89 3hcoB1 THR 729 HB 0.06 0.03 0.09 -0.04 4.32 4.45 3hcoB1 THR 729 HG23 0.03 0.01 -0.31 -0.04 1.22 0.91 3hcoB1 HIS 730 H 0.39 0.27 -0.21 -0.55 8.41 8.31 3hcoB1 HIS 730 HA 0.21 0.09 0.42 -0.75 4.63 4.59 3hcoB1 HIS 730 HB2 0.37 0.09 0.13 -0.04 3.26 3.81 3hcoB1 HIS 730 HB3 0.39 -0.05 0.09 -0.04 3.20 3.59 3hcoB1 HIS 730 HD2 0.12 0.08 0.03 -0.04 6.97 7.15 3hcoB1 HIS 730 HE1 -0.22 0.07 0.03 -0.04 7.75 7.60 3hcoB1 HIS 731 H -0.23 0.18 0.20 -0.55 8.41 8.01 3hcoB1 HIS 731 HA -0.05 0.15 0.19 -0.75 4.63 4.16 3hcoB1 HIS 731 HB2 -0.07 0.04 0.08 -0.04 3.26 3.27 3hcoB1 HIS 731 HB3 -0.12 0.07 0.15 -0.04 3.20 3.26 3hcoB1 HIS 731 HD2 -0.05 0.03 -0.06 -0.04 6.97 6.85 3hcoB1 HIS 731 HE1 -0.02 0.06 0.01 -0.04 7.75 7.75 3hcoB1 LEU 732 H -0.56 0.07 -0.21 -0.55 8.37 7.13 3hcoB1 LEU 732 HA -0.12 0.12 0.44 -0.75 4.35 4.04 3hcoB1 LEU 732 HB2 0.14 -0.03 0.05 -0.04 1.64 1.76 3hcoB1 LEU 732 HB3 -0.01 0.10 0.01 -0.04 1.64 1.70 3hcoB1 LEU 732 HG -0.88 -0.05 -0.02 -0.04 1.64 0.65 3hcoB1 LEU 732 HD13 -0.03 0.03 -0.15 -0.04 0.93 0.73 3hcoB1 LEU 732 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.63 3hcoB1 LEU 733 H 0.43 0.07 -0.23 -0.55 8.37 8.09 3hcoB1 LEU 733 HA 0.19 0.03 0.46 -0.75 4.35 4.28 3hcoB1 LEU 733 HB2 0.63 -0.03 0.05 -0.04 1.64 2.25 3hcoB1 LEU 733 HB3 0.40 0.15 0.04 -0.04 1.64 2.19 3hcoB1 LEU 733 HG 0.27 0.02 -0.41 -0.04 1.64 1.48 3hcoB1 LEU 733 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3hcoB1 LEU 733 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 3hcoB1 ILE 734 H 0.16 0.56 -0.25 -0.55 8.25 8.17 3hcoB1 ILE 734 HA 0.25 0.02 0.34 -0.75 4.18 4.03 3hcoB1 ILE 734 HB 0.08 0.11 0.03 -0.04 1.89 2.07 3hcoB1 ILE 734 HG12 0.13 0.15 -0.29 -0.04 1.49 1.44 3hcoB1 ILE 734 HG13 0.06 -0.00 -0.09 -0.04 1.21 1.13 3hcoB1 ILE 734 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 3hcoB1 ILE 734 HD13 0.12 0.01 -0.01 -0.04 0.88 0.96 3hcoB1 GLN 735 H 0.04 0.55 -0.11 -0.55 8.47 8.41 3hcoB1 GLN 735 HA 0.03 0.03 0.44 -0.75 4.36 4.11 3hcoB1 GLN 735 HB2 0.02 0.08 0.13 -0.04 2.15 2.34 3hcoB1 GLN 735 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 3hcoB1 GLN 735 HG2 0.01 -0.04 -0.20 -0.04 2.40 2.13 3hcoB1 GLN 735 HG3 0.02 0.00 0.03 -0.04 2.39 2.41 3hcoB1 GLN 735 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 3hcoB1 GLN 735 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3hcoB1 CYS 736 H -0.03 0.60 -0.23 -0.55 8.50 8.30 3hcoB1 CYS 736 HA -0.09 -0.02 0.49 -0.75 4.58 4.20 3hcoB1 CYS 736 HB2 -0.31 0.20 0.15 -0.04 2.97 2.97 3hcoB1 CYS 736 HB3 -0.50 -0.07 -0.07 -0.04 2.97 2.30 3hcoB1 PHE 737 H -0.09 0.56 -0.08 -0.55 8.34 8.17 3hcoB1 PHE 737 HA -0.11 0.01 0.44 -0.75 4.62 4.20 3hcoB1 PHE 737 HB2 -0.01 0.12 0.12 -0.04 3.15 3.34 3hcoB1 PHE 737 HB3 0.03 -0.04 -0.12 -0.04 3.06 2.89 3hcoB1 PHE 737 HD2 -0.03 -0.00 -0.09 -0.04 7.28 7.11 3hcoB1 PHE 737 HE2 -0.06 0.09 -0.05 -0.04 7.38 7.31 3hcoB1 PHE 737 HZ -0.09 -0.05 -0.14 -0.04 7.32 7.00 3hcoB1 ALA 738 H 0.12 0.64 -0.13 -0.55 8.40 8.48 3hcoB1 ALA 738 HA 0.08 0.01 0.40 -0.75 4.34 4.07 3hcoB1 ALA 738 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 3hcoB1 ASP 739 H 0.05 0.53 -0.23 -0.55 8.40 8.21 3hcoB1 ASP 739 HA 0.05 0.03 0.36 -0.75 4.63 4.32 3hcoB1 ASP 739 HB2 0.09 0.10 0.20 -0.04 2.71 3.06 3hcoB1 ASP 739 HB3 0.10 -0.08 0.01 -0.04 2.70 2.70 3hcoB1 HIS 740 H 0.18 0.60 -0.10 -0.55 8.41 8.55 3hcoB1 HIS 740 HA -0.02 -0.01 0.37 -0.75 4.63 4.21 3hcoB1 HIS 740 HB2 0.04 0.11 0.13 -0.04 3.26 3.50 3hcoB1 HIS 740 HB3 -0.00 -0.09 0.03 -0.04 3.20 3.10 3hcoB1 HIS 740 HD2 -0.05 -0.07 -0.07 -0.04 6.97 6.75 3hcoB1 HIS 740 HE1 -0.19 0.12 -0.20 -0.04 7.75 7.43 3hcoB1 ILE 741 H 0.11 0.51 -0.32 -0.55 8.25 8.00 3hcoB1 ILE 741 HA 0.02 -0.02 0.42 -0.75 4.18 3.84 3hcoB1 ILE 741 HB 0.04 0.15 0.14 -0.04 1.89 2.17 3hcoB1 ILE 741 HG12 -0.07 -0.06 -0.08 -0.04 1.49 1.23 3hcoB1 ILE 741 HG13 0.08 0.03 -0.03 -0.04 1.21 1.25 3hcoB1 ILE 741 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 3hcoB1 ILE 741 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.68 3hcoB1 LEU 742 H 0.03 0.59 -0.08 -0.55 8.37 8.36 3hcoB1 LEU 742 HA -0.01 0.04 0.41 -0.75 4.35 4.04 3hcoB1 LEU 742 HB2 0.01 0.09 0.17 -0.04 1.64 1.87 3hcoB1 LEU 742 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 3hcoB1 LEU 742 HG 0.01 0.14 0.07 -0.04 1.64 1.82 3hcoB1 LEU 742 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 3hcoB1 LEU 742 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3hcoB1 LYS 743 H -0.02 0.52 -0.17 -0.55 8.42 8.19 3hcoB1 LYS 743 HA -0.11 0.02 0.42 -0.75 4.32 3.89 3hcoB1 LYS 743 HB2 -0.07 0.02 0.09 -0.04 1.87 1.87 3hcoB1 LYS 743 HB3 -0.11 0.08 0.13 -0.04 1.79 1.85 3hcoB1 LYS 743 HG2 -0.21 0.00 -0.06 -0.04 1.46 1.15 3hcoB1 LYS 743 HG3 -0.08 -0.04 0.01 -0.04 1.46 1.30 3hcoB1 LYS 743 HD2 -0.13 0.02 -0.12 -0.04 1.69 1.42 3hcoB1 LYS 743 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 3hcoB1 LYS 743 HE2 -0.32 0.04 0.05 -0.04 2.99 2.72 3hcoB1 LYS 743 HE3 -0.33 -0.06 0.01 -0.04 2.99 2.56 3hcoB1 GLU 744 H -0.08 0.44 -0.24 -0.55 8.60 8.17 3hcoB1 GLU 744 HA -0.33 0.05 0.53 -0.75 4.29 3.79 3hcoB1 GLU 744 HB2 -0.02 0.05 0.14 -0.04 2.09 2.21 3hcoB1 GLU 744 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 3hcoB1 GLU 744 HG2 0.05 -0.08 -0.43 -0.04 2.34 1.84 3hcoB1 GLU 744 HG3 0.09 -0.01 -0.15 -0.04 2.34 2.23 3hcoB1 LEU 745 H 0.00 0.68 -0.08 -0.55 8.37 8.42 3hcoB1 LEU 745 HA 0.26 -0.01 0.38 -0.75 4.35 4.23 3hcoB1 LEU 745 HB2 -0.00 0.11 0.15 -0.04 1.64 1.86 3hcoB1 LEU 745 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.52 3hcoB1 LEU 745 HG -0.04 0.02 -0.04 -0.04 1.64 1.54 3hcoB1 LEU 745 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3hcoB1 LEU 745 HD23 -0.24 0.00 -0.06 -0.04 0.89 0.56 3hcoB1 ASP 746 H -0.05 0.41 -0.33 -0.55 8.40 7.89 3hcoB1 ASP 746 HA 0.04 0.01 0.43 -0.75 4.63 4.36 3hcoB1 ASP 746 HB2 -0.16 0.27 0.10 -0.04 2.71 2.88 3hcoB1 ASP 746 HB3 0.01 -0.08 -0.03 -0.04 2.70 2.56 3hcoB1 HIS 747 H -0.08 0.38 -0.49 -0.55 8.41 7.67 3hcoB1 HIS 747 HA -0.04 0.04 0.61 -0.75 4.63 4.48 3hcoB1 HIS 747 HB2 -0.16 0.14 0.07 -0.04 3.26 3.27 3hcoB1 HIS 747 HB3 -0.16 -0.09 0.12 -0.04 3.20 3.02 3hcoB1 HIS 747 HD2 -0.02 0.02 -0.21 -0.04 6.97 6.71 3hcoB1 HIS 747 HE1 -0.05 -0.09 -0.03 -0.04 7.75 7.53 3hcoB1 PHE 748 H 0.30 0.55 -0.35 -0.55 8.34 8.28 3hcoB1 PHE 748 HA 0.02 0.09 0.71 -0.75 4.62 4.69 3hcoB1 PHE 748 HB2 -0.00 0.16 0.01 -0.04 3.15 3.28 3hcoB1 PHE 748 HB3 0.00 -0.05 -0.12 -0.04 3.06 2.85 3hcoB1 PHE 748 HD2 -0.01 0.07 -0.01 -0.04 7.28 7.29 3hcoB1 PHE 748 HE2 -0.02 -0.03 -0.20 -0.04 7.38 7.09 3hcoB1 PHE 748 HZ -0.02 0.04 -0.30 -0.04 7.32 7.00 3hcoB1 PRO 749 HA 0.06 0.07 0.34 -0.51 4.44 4.40 3hcoB1 PRO 749 HB2 0.06 -0.14 -0.01 -0.04 2.28 2.15 3hcoB1 PRO 749 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 3hcoB1 PRO 749 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 3hcoB1 PRO 749 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 3hcoB1 PRO 749 HD2 0.21 0.06 0.10 -0.04 3.68 4.02 3hcoB1 PRO 749 HD3 0.07 0.21 0.19 -0.04 3.65 4.08 3hcoB1 LEU 750 H 0.04 0.15 0.20 -0.55 8.37 8.22 3hcoB1 LEU 750 HA 0.04 0.16 0.34 -0.75 4.35 4.13 3hcoB1 LEU 750 HB2 0.03 0.08 0.17 -0.04 1.64 1.88 3hcoB1 LEU 750 HB3 0.02 -0.07 0.16 -0.04 1.64 1.72 3hcoB1 LEU 750 HG 0.02 0.00 -0.16 -0.04 1.64 1.45 3hcoB1 LEU 750 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 3hcoB1 LEU 750 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 3hcoB1 GLU 751 H 0.03 0.06 -0.30 -0.55 8.60 7.84 3hcoB1 GLU 751 HA 0.01 0.10 0.34 -0.75 4.29 3.99 3hcoB1 GLU 751 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 3hcoB1 GLU 751 HB3 0.01 0.04 0.07 -0.04 1.99 2.08 3hcoB1 GLU 751 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 3hcoB1 GLU 751 HG3 0.01 0.02 -0.01 -0.04 2.34 2.33 3hcoB1 LYS 752 H 0.04 0.45 -0.43 -0.55 8.42 7.93 3hcoB1 LYS 752 HA 0.00 0.15 0.75 -0.75 4.32 4.47 3hcoB1 LYS 752 HB2 0.09 0.13 -0.04 -0.04 1.87 2.00 3hcoB1 LYS 752 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 3hcoB1 LYS 752 HG2 0.04 -0.13 -0.16 -0.04 1.46 1.17 3hcoB1 LYS 752 HG3 0.06 0.02 -0.05 -0.04 1.46 1.44 3hcoB1 LYS 752 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 3hcoB1 LYS 752 HD3 0.01 0.09 -0.21 -0.04 1.68 1.53 3hcoB1 LYS 752 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 3hcoB1 LYS 752 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3hcoB1 ARG 753 H 0.02 0.30 -0.16 -0.55 8.46 8.06 3hcoB1 ARG 753 HA -0.08 0.04 0.25 -0.75 4.34 3.79 3hcoB1 ARG 753 HB2 0.03 0.07 0.04 -0.04 1.90 2.00 3hcoB1 ARG 753 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.81 3hcoB1 ARG 753 HG2 -0.05 -0.02 -0.12 -0.04 1.67 1.44 3hcoB1 ARG 753 HG3 0.02 0.13 -0.10 -0.04 1.67 1.68 3hcoB1 ARG 753 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 3hcoB1 ARG 753 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 3hcoB1 SER 754 H -0.02 0.12 -0.23 -0.55 8.46 7.78 3hcoB1 SER 754 HA -0.04 0.14 0.33 -0.75 4.49 4.17 3hcoB1 SER 754 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 3hcoB1 SER 754 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 3hcoB1 GLU 755 H -0.06 0.25 -0.47 -0.55 8.60 7.78 3hcoB1 GLU 755 HA -0.05 0.07 0.58 -0.75 4.29 4.14 3hcoB1 GLU 755 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.03 3hcoB1 GLU 755 HB3 -0.05 0.12 0.02 -0.04 1.99 2.04 3hcoB1 GLU 755 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 3hcoB1 GLU 755 HG3 -0.04 -0.05 0.11 -0.04 2.34 2.32 3hcoB1 VAL 756 H -0.18 0.41 -0.18 -0.55 8.24 7.75 3hcoB1 VAL 756 HA -0.24 0.05 0.36 -0.75 4.13 3.54 3hcoB1 VAL 756 HB -0.36 0.08 0.03 -0.04 2.12 1.83 3hcoB1 VAL 756 HG13 -0.59 -0.05 -0.42 -0.04 0.97 -0.13 3hcoB1 VAL 756 HG23 -0.87 0.01 -0.06 -0.04 0.95 -0.01 3hcoB1 VAL 757 H -0.13 0.49 0.37 -0.55 8.24 8.42 3hcoB1 VAL 757 HA -0.06 0.24 0.66 -0.75 4.13 4.21 3hcoB1 VAL 757 HB -0.06 -0.13 0.14 -0.04 2.12 2.03 3hcoB1 VAL 757 HG13 -0.04 -0.03 -0.32 -0.04 0.97 0.53 3hcoB1 VAL 757 HG23 -0.05 0.03 0.02 -0.04 0.95 0.91 3hcoB1 ILE 758 H -0.05 0.78 0.26 -0.55 8.25 8.70 3hcoB1 ILE 758 HA -0.21 0.19 0.84 -0.75 4.18 4.25 3hcoB1 ILE 758 HB -0.08 0.01 0.10 -0.04 1.89 1.88 3hcoB1 ILE 758 HG12 -0.19 -0.02 -0.11 -0.04 1.49 1.13 3hcoB1 ILE 758 HG13 -0.12 0.14 -0.15 -0.04 1.21 1.04 3hcoB1 ILE 758 HG23 -0.86 -0.04 -0.22 -0.04 0.93 -0.23 3hcoB1 ILE 758 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 3hcoB1 LEU 759 H -0.18 0.70 0.19 -0.55 8.37 8.54 3hcoB1 LEU 759 HA -0.05 0.20 0.94 -0.75 4.35 4.68 3hcoB1 LEU 759 HB2 -0.07 0.01 0.04 -0.04 1.64 1.57 3hcoB1 LEU 759 HB3 -0.06 -0.10 -0.07 -0.04 1.64 1.37 3hcoB1 LEU 759 HG -0.05 0.07 -0.24 -0.04 1.64 1.38 3hcoB1 LEU 759 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.67 3hcoB1 LEU 759 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.72 3hcoB1 PHE 760 H 0.08 0.51 0.24 -0.55 8.34 8.62 3hcoB1 PHE 760 HA -0.14 0.10 0.80 -0.75 4.62 4.63 3hcoB1 PHE 760 HB2 -0.18 -0.01 0.26 -0.04 3.15 3.17 3hcoB1 PHE 760 HB3 -0.25 -0.05 0.02 -0.04 3.06 2.74 3hcoB1 PHE 760 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.05 3hcoB1 PHE 760 HE2 -0.31 0.02 -0.10 -0.04 7.38 6.94 3hcoB1 PHE 760 HZ -0.24 0.02 -0.12 -0.04 7.32 6.94 3hcoB1 SER 761 H -0.03 0.68 0.27 -0.55 8.46 8.83 3hcoB1 SER 761 HA -0.15 0.29 0.75 -0.75 4.49 4.62 3hcoB1 SER 761 HB2 -0.05 0.05 -0.24 -0.04 3.95 3.67 3hcoB1 SER 761 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 3hcoB1 ALA 762 H -0.30 0.58 0.26 -0.55 8.40 8.40 3hcoB1 ALA 762 HA 0.10 0.03 0.86 -0.75 4.34 4.58 3hcoB1 ALA 762 HB3 -0.05 0.03 -0.05 -0.04 1.41 1.30 3hcoB1 HIS 763 H 0.46 0.10 0.07 -0.55 8.41 8.50 3hcoB1 HIS 763 HA 0.21 0.04 0.44 -0.75 4.63 4.57 3hcoB1 HIS 763 HB2 0.19 -0.06 0.13 -0.04 3.26 3.49 3hcoB1 HIS 763 HB3 0.15 0.17 0.02 -0.04 3.20 3.50 3hcoB1 HIS 763 HD2 0.00 0.08 -0.04 -0.04 6.97 6.96 3hcoB1 HIS 763 HE1 -0.71 0.01 -0.04 -0.04 7.75 6.96 3hcoB1 SER 764 H 0.36 0.45 0.23 -0.55 8.46 8.95 3hcoB1 SER 764 HA 0.44 0.07 0.58 -0.75 4.49 4.82 3hcoB1 SER 764 HB2 0.40 -0.04 -0.05 -0.04 3.95 4.22 3hcoB1 SER 764 HB3 0.46 -0.06 -0.04 -0.04 3.93 4.24 3hcoB1 LEU 765 H 0.00 0.16 0.20 -0.55 8.37 8.19 3hcoB1 LEU 765 HA -0.26 0.23 0.64 -0.75 4.35 4.21 3hcoB1 LEU 765 HB2 -0.21 -0.05 0.07 -0.04 1.64 1.41 3hcoB1 LEU 765 HB3 -0.29 0.05 0.04 -0.04 1.64 1.40 3hcoB1 LEU 765 HG -0.12 0.06 -0.18 -0.04 1.64 1.37 3hcoB1 LEU 765 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 3hcoB1 LEU 765 HD23 -0.33 0.03 0.07 -0.04 0.89 0.62 3hcoB1 PRO 766 HA -1.42 0.19 0.64 -0.51 4.44 3.34 3hcoB1 PRO 766 HB2 -0.52 -0.21 0.06 -0.04 2.28 1.56 3hcoB1 PRO 766 HB3 -0.75 0.14 0.12 -0.04 2.02 1.48 3hcoB1 PRO 766 HG2 -0.59 0.10 0.11 -0.04 2.03 1.61 3hcoB1 PRO 766 HG3 -1.46 0.13 0.08 -0.04 2.03 0.74 3hcoB1 PRO 766 HD2 -0.63 0.06 0.24 -0.04 3.68 3.32 3hcoB1 PRO 766 HD3 -1.48 0.21 0.14 -0.04 3.65 2.49 3hcoB1 MET 767 H -0.27 0.78 0.35 -0.55 8.47 8.78 3hcoB1 MET 767 HA -0.17 -0.00 0.46 -0.75 4.52 4.04 3hcoB1 MET 767 HB2 -0.08 0.10 0.04 -0.04 2.15 2.17 3hcoB1 MET 767 HB3 -0.08 0.03 0.02 -0.04 2.03 1.96 3hcoB1 MET 767 HG2 -0.04 -0.07 -0.53 -0.04 2.63 1.95 3hcoB1 MET 767 HG3 -0.03 0.06 -0.16 -0.04 2.56 2.39 3hcoB1 MET 767 HE3 -0.07 0.01 -0.00 -0.04 2.10 1.99 3hcoB1 SER 768 H -0.21 0.16 -0.19 -0.55 8.46 7.67 3hcoB1 SER 768 HA -0.10 0.13 0.45 -0.75 4.49 4.21 3hcoB1 SER 768 HB2 -0.10 0.07 0.04 -0.04 3.95 3.92 3hcoB1 SER 768 HB3 -0.10 0.03 0.09 -0.04 3.93 3.90 3hcoB1 VAL 769 H -0.25 0.30 -0.34 -0.55 8.24 7.40 3hcoB1 VAL 769 HA -0.12 0.14 0.50 -0.75 4.13 3.89 3hcoB1 VAL 769 HB -0.28 0.14 0.14 -0.04 2.12 2.08 3hcoB1 VAL 769 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.70 3hcoB1 VAL 769 HG23 -0.21 0.01 0.02 -0.04 0.95 0.73 3hcoB1 VAL 770 H -0.19 0.43 0.02 -0.55 8.24 7.95 3hcoB1 VAL 770 HA -0.10 0.01 0.52 -0.75 4.13 3.81 3hcoB1 VAL 770 HB -0.14 0.03 0.16 -0.04 2.12 2.13 3hcoB1 VAL 770 HG13 -0.10 0.02 -0.06 -0.04 0.97 0.79 3hcoB1 VAL 770 HG23 -0.21 0.01 -0.00 -0.04 0.95 0.70 3hcoB1 ASN 771 H -0.10 0.67 -0.17 -0.55 8.53 8.38 3hcoB1 ASN 771 HA -0.05 0.07 0.19 -0.75 4.76 4.21 3hcoB1 ASN 771 HB2 -0.06 0.07 0.06 -0.04 2.88 2.91 3hcoB1 ASN 771 HB3 -0.04 -0.00 0.08 -0.04 2.79 2.78 3hcoB1 ASN 771 HD21 -0.05 -0.07 -0.03 -0.04 7.03 6.84 3hcoB1 ASN 771 HD22 -0.05 -0.01 -0.08 -0.04 7.74 7.55 3hcoB1 ARG 772 H -0.07 0.19 -0.55 -0.55 8.46 7.48 3hcoB1 ARG 772 HA -0.03 0.19 0.82 -0.75 4.34 4.56 3hcoB1 ARG 772 HB2 -0.03 0.05 0.02 -0.04 1.90 1.90 3hcoB1 ARG 772 HB3 -0.05 0.16 0.10 -0.04 1.80 1.96 3hcoB1 ARG 772 HG2 -0.06 0.22 0.12 -0.04 1.67 1.91 3hcoB1 ARG 772 HG3 -0.03 -0.14 -0.24 -0.04 1.67 1.21 3hcoB1 ARG 772 HD2 -0.04 -0.00 -0.04 -0.04 3.22 3.10 3hcoB1 ARG 772 HD3 -0.06 0.06 -0.00 -0.04 3.22 3.17 3hcoB1 GLY 773 H -0.04 0.42 -0.09 -0.55 8.43 8.18 3hcoB1 GLY 773 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 3hcoB1 GLY 773 HA3 -0.01 0.10 0.86 -0.51 4.01 4.44 3hcoB1 ASP 774 H -0.03 0.29 0.21 -0.55 8.40 8.33 3hcoB1 ASP 774 HA 0.04 0.03 0.42 -0.75 4.63 4.37 3hcoB1 ASP 774 HB2 -0.05 0.19 0.11 -0.04 2.71 2.93 3hcoB1 ASP 774 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 3hcoB1 PRO 775 HA 0.06 0.14 0.45 -0.51 4.44 4.58 3hcoB1 PRO 775 HB2 0.20 0.12 -0.00 -0.04 2.28 2.56 3hcoB1 PRO 775 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 3hcoB1 PRO 775 HG2 0.12 -0.03 0.00 -0.04 2.03 2.08 3hcoB1 PRO 775 HG3 0.01 0.19 0.09 -0.04 2.03 2.28 3hcoB1 PRO 775 HD2 0.24 -0.14 0.22 -0.04 3.68 3.96 3hcoB1 PRO 775 HD3 0.11 0.18 0.27 -0.04 3.65 4.17 3hcoB1 TYR 776 H 0.21 -0.04 -0.24 -0.55 8.29 7.67 3hcoB1 TYR 776 HA 0.08 0.03 0.20 -0.75 4.56 4.12 3hcoB1 TYR 776 HB2 0.01 -0.03 0.01 -0.04 3.06 3.01 3hcoB1 TYR 776 HB3 -0.00 -0.00 0.09 -0.04 2.98 3.02 3hcoB1 TYR 776 HD2 0.02 0.01 -0.22 -0.04 7.15 6.92 3hcoB1 TYR 776 HE2 0.26 0.11 -0.05 -0.04 6.85 7.13 3hcoB1 PRO 777 HA 0.22 0.04 0.38 -0.51 4.44 4.58 3hcoB1 PRO 777 HB2 -0.00 0.08 0.01 -0.04 2.28 2.33 3hcoB1 PRO 777 HB3 -0.13 0.06 0.04 -0.04 2.02 1.95 3hcoB1 PRO 777 HG2 -0.12 0.07 0.05 -0.04 2.03 1.99 3hcoB1 PRO 777 HG3 -0.17 -0.00 0.03 -0.04 2.03 1.85 3hcoB1 PRO 777 HD2 0.06 0.36 -0.06 -0.04 3.68 4.00 3hcoB1 PRO 777 HD3 0.21 -0.04 0.06 -0.04 3.65 3.83 3hcoB1 GLN 778 H 0.05 0.26 -0.28 -0.55 8.47 7.95 3hcoB1 GLN 778 HA 0.05 0.07 0.40 -0.75 4.36 4.13 3hcoB1 GLN 778 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 3hcoB1 GLN 778 HB3 0.04 0.11 0.09 -0.04 2.02 2.22 3hcoB1 GLN 778 HG2 0.03 -0.02 0.05 -0.04 2.40 2.41 3hcoB1 GLN 778 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 3hcoB1 GLN 778 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.87 3hcoB1 GLN 778 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 3hcoB1 GLU 779 H 0.03 0.43 -0.09 -0.55 8.60 8.43 3hcoB1 GLU 779 HA 0.01 0.06 0.55 -0.75 4.29 4.15 3hcoB1 GLU 779 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3hcoB1 GLU 779 HB3 0.02 -0.08 0.08 -0.04 1.99 1.98 3hcoB1 GLU 779 HG2 0.04 0.00 0.03 -0.04 2.34 2.37 3hcoB1 GLU 779 HG3 0.06 0.26 0.08 -0.04 2.34 2.71 3hcoB1 VAL 780 H -0.11 0.71 -0.01 -0.55 8.24 8.28 3hcoB1 VAL 780 HA -0.17 0.03 0.45 -0.75 4.13 3.68 3hcoB1 VAL 780 HB -0.06 0.12 0.08 -0.04 2.12 2.21 3hcoB1 VAL 780 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.43 3hcoB1 VAL 780 HG23 -0.64 0.01 -0.05 -0.04 0.95 0.23 3hcoB1 SER 781 H -0.00 0.49 -0.27 -0.55 8.46 8.13 3hcoB1 SER 781 HA -0.10 -0.02 0.37 -0.75 4.49 3.99 3hcoB1 SER 781 HB2 0.03 0.15 0.19 -0.04 3.95 4.27 3hcoB1 SER 781 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 3hcoB1 ALA 782 H -0.04 0.40 -0.23 -0.55 8.40 7.99 3hcoB1 ALA 782 HA -0.05 -0.00 0.49 -0.75 4.34 4.03 3hcoB1 ALA 782 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3hcoB1 THR 783 H -0.11 0.48 -0.07 -0.55 8.28 8.04 3hcoB1 THR 783 HA -0.08 0.07 0.53 -0.75 4.39 4.17 3hcoB1 THR 783 HB -0.24 0.07 0.18 -0.04 4.32 4.29 3hcoB1 THR 783 HG23 -0.14 -0.00 -0.01 -0.04 1.22 1.02 3hcoB1 VAL 784 H -0.34 0.56 -0.15 -0.55 8.24 7.77 3hcoB1 VAL 784 HA -0.96 -0.02 0.33 -0.75 4.13 2.73 3hcoB1 VAL 784 HB -0.38 0.21 0.16 -0.04 2.12 2.07 3hcoB1 VAL 784 HG13 -0.94 -0.02 -0.17 -0.04 0.97 -0.20 3hcoB1 VAL 784 HG23 -0.77 0.02 -0.00 -0.04 0.95 0.15 3hcoB1 GLN 785 H -0.22 0.49 -0.14 -0.55 8.47 8.06 3hcoB1 GLN 785 HA -0.19 0.01 0.36 -0.75 4.36 3.79 3hcoB1 GLN 785 HB2 -0.05 0.08 0.13 -0.04 2.15 2.27 3hcoB1 GLN 785 HB3 -0.05 0.07 0.09 -0.04 2.02 2.09 3hcoB1 GLN 785 HG2 0.04 0.00 -0.02 -0.04 2.40 2.38 3hcoB1 GLN 785 HG3 0.04 -0.07 -0.02 -0.04 2.39 2.31 3hcoB1 GLN 785 HE21 0.22 0.02 -0.01 -0.04 6.97 7.16 3hcoB1 GLN 785 HE22 0.23 -0.01 -0.01 -0.04 7.69 7.86 3hcoB1 LYS 786 H -0.13 0.59 -0.14 -0.55 8.42 8.18 3hcoB1 LYS 786 HA -0.07 -0.00 0.36 -0.75 4.32 3.86 3hcoB1 LYS 786 HB2 -0.04 0.12 0.15 -0.04 1.87 2.06 3hcoB1 LYS 786 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 3hcoB1 LYS 786 HG2 -0.03 0.27 0.07 -0.04 1.46 1.73 3hcoB1 LYS 786 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 3hcoB1 LYS 786 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 3hcoB1 LYS 786 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3hcoB1 LYS 786 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 3hcoB1 LYS 786 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3hcoB1 VAL 787 H -0.20 0.58 -0.14 -0.55 8.24 7.93 3hcoB1 VAL 787 HA -0.04 0.02 0.52 -0.75 4.13 3.88 3hcoB1 VAL 787 HB -0.29 0.13 0.11 -0.04 2.12 2.03 3hcoB1 VAL 787 HG13 0.12 -0.02 -0.21 -0.04 0.97 0.82 3hcoB1 VAL 787 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 3hcoB1 MET 788 H -0.33 0.60 -0.08 -0.55 8.47 8.11 3hcoB1 MET 788 HA -0.23 0.03 0.38 -0.75 4.52 3.94 3hcoB1 MET 788 HB2 -0.43 0.08 0.13 -0.04 2.15 1.88 3hcoB1 MET 788 HB3 -0.40 -0.02 0.03 -0.04 2.03 1.60 3hcoB1 MET 788 HG2 -0.55 0.14 0.04 -0.04 2.63 2.22 3hcoB1 MET 788 HG3 -1.40 -0.03 -0.04 -0.04 2.56 1.04 3hcoB1 MET 788 HE3 0.12 0.00 -0.03 -0.04 2.10 2.16 3hcoB1 GLU 789 H -0.32 0.61 -0.12 -0.55 8.60 8.22 3hcoB1 GLU 789 HA -0.54 0.00 0.48 -0.75 4.29 3.48 3hcoB1 GLU 789 HB2 -0.12 0.00 0.19 -0.04 2.09 2.12 3hcoB1 GLU 789 HB3 -0.07 0.00 -0.01 -0.04 1.99 1.87 3hcoB1 GLU 789 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 3hcoB1 GLU 789 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.24 3hcoB1 ARG 790 H -0.13 0.54 -0.19 -0.55 8.46 8.13 3hcoB1 ARG 790 HA -0.04 0.02 0.41 -0.75 4.34 3.98 3hcoB1 ARG 790 HB2 -0.03 0.06 0.13 -0.04 1.90 2.02 3hcoB1 ARG 790 HB3 -0.03 0.14 0.14 -0.04 1.80 2.00 3hcoB1 ARG 790 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 3hcoB1 ARG 790 HG3 -0.00 0.02 -0.07 -0.04 1.67 1.57 3hcoB1 ARG 790 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 3hcoB1 ARG 790 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 3hcoB1 LEU 791 H -0.14 0.40 -0.24 -0.55 8.37 7.85 3hcoB1 LEU 791 HA -0.04 0.09 0.48 -0.75 4.35 4.13 3hcoB1 LEU 791 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.61 3hcoB1 LEU 791 HB3 -0.03 -0.07 0.13 -0.04 1.64 1.63 3hcoB1 LEU 791 HG -0.02 0.10 0.03 -0.04 1.64 1.71 3hcoB1 LEU 791 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 3hcoB1 LEU 791 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 3hcoB1 GLU 792 H -0.14 0.32 -0.76 -0.55 8.60 7.47 3hcoB1 GLU 792 HA -0.02 0.03 0.30 -0.75 4.29 3.85 3hcoB1 GLU 792 HB2 0.02 0.12 -0.04 -0.04 2.09 2.14 3hcoB1 GLU 792 HB3 0.05 -0.05 0.16 -0.04 1.99 2.11 3hcoB1 GLU 792 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 3hcoB1 GLU 792 HG3 -0.01 0.16 -0.14 -0.04 2.34 2.31 3hcoB1 TYR 793 H -0.37 0.50 -0.15 -0.55 8.29 7.72 3hcoB1 TYR 793 HA 0.06 -0.03 0.25 -0.75 4.56 4.09 3hcoB1 TYR 793 HB2 0.03 0.11 -0.26 -0.04 3.06 2.91 3hcoB1 TYR 793 HB3 0.07 -0.00 0.09 -0.04 2.98 3.10 3hcoB1 TYR 793 HD2 0.10 0.04 -0.13 -0.04 7.15 7.12 3hcoB1 TYR 793 HE2 0.06 -0.02 -0.05 -0.04 6.85 6.80 3hcoB1 CYS 794 H 0.03 0.09 -0.26 -0.55 8.50 7.81 3hcoB1 CYS 794 HA 0.05 0.09 0.23 -0.75 4.58 4.20 3hcoB1 CYS 794 HB2 0.01 -0.06 0.03 -0.04 2.97 2.91 3hcoB1 CYS 794 HB3 0.01 0.13 0.07 -0.04 2.97 3.15 3hcoB1 ASN 795 H 0.06 -0.01 -0.13 -0.55 8.53 7.91 3hcoB1 ASN 795 HA 0.02 0.30 0.78 -0.75 4.76 5.10 3hcoB1 ASN 795 HB2 -0.01 -0.21 -0.03 -0.04 2.88 2.58 3hcoB1 ASN 795 HB3 -0.03 0.30 0.14 -0.04 2.79 3.16 3hcoB1 ASN 795 HD21 -0.11 0.28 0.10 -0.04 7.03 7.25 3hcoB1 ASN 795 HD22 -0.11 0.48 0.04 -0.04 7.74 8.10 3hcoB1 PRO 796 HA 0.09 0.05 0.64 -0.51 4.44 4.71 3hcoB1 PRO 796 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.17 3hcoB1 PRO 796 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3hcoB1 PRO 796 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 3hcoB1 PRO 796 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 3hcoB1 PRO 796 HD2 -0.02 0.36 0.24 -0.04 3.68 4.21 3hcoB1 PRO 796 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 3hcoB1 TYR 797 H -0.16 0.20 0.22 -0.55 8.29 8.00 3hcoB1 TYR 797 HA -0.00 0.27 0.88 -0.75 4.56 4.95 3hcoB1 TYR 797 HB2 0.27 0.04 0.10 -0.04 3.06 3.42 3hcoB1 TYR 797 HB3 0.14 0.04 -0.23 -0.04 2.98 2.89 3hcoB1 TYR 797 HD2 0.17 0.04 -0.20 -0.04 7.15 7.12 3hcoB1 TYR 797 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.83 3hcoB1 ARG 798 H 0.16 0.53 0.37 -0.55 8.46 8.97 3hcoB1 ARG 798 HA -0.03 0.11 0.36 -0.75 4.34 4.03 3hcoB1 ARG 798 HB2 0.00 -0.06 -0.01 -0.04 1.90 1.79 3hcoB1 ARG 798 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 3hcoB1 ARG 798 HG2 -0.07 0.09 -0.17 -0.04 1.67 1.47 3hcoB1 ARG 798 HG3 -0.03 -0.05 -0.04 -0.04 1.67 1.51 3hcoB1 ARG 798 HD2 -0.03 -0.05 0.10 -0.04 3.22 3.20 3hcoB1 ARG 798 HD3 -0.14 0.13 0.21 -0.04 3.22 3.37 3hcoB1 LEU 799 H 0.07 0.19 0.11 -0.55 8.37 8.19 3hcoB1 LEU 799 HA -0.05 0.21 0.96 -0.75 4.35 4.71 3hcoB1 LEU 799 HB2 -0.13 -0.01 0.07 -0.04 1.64 1.53 3hcoB1 LEU 799 HB3 -0.05 -0.01 0.16 -0.04 1.64 1.70 3hcoB1 LEU 799 HG -0.92 0.01 -0.25 -0.04 1.64 0.43 3hcoB1 LEU 799 HD13 -0.67 0.04 -0.09 -0.04 0.93 0.17 3hcoB1 LEU 799 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.57 3hcoB1 VAL 800 H -0.25 0.74 0.24 -0.55 8.24 8.41 3hcoB1 VAL 800 HA -0.19 0.25 0.74 -0.75 4.13 4.18 3hcoB1 VAL 800 HB 0.02 -0.08 -0.17 -0.04 2.12 1.85 3hcoB1 VAL 800 HG13 0.00 0.00 -0.30 -0.04 0.97 0.63 3hcoB1 VAL 800 HG23 -0.06 0.00 -0.24 -0.04 0.95 0.61 3hcoB1 TRP 801 H 0.17 0.39 0.22 -0.55 7.97 8.21 3hcoB1 TRP 801 HA 0.08 0.34 0.96 -0.75 4.62 5.25 3hcoB1 TRP 801 HB2 0.11 0.09 0.06 -0.04 3.23 3.45 3hcoB1 TRP 801 HB3 0.16 -0.05 -0.06 -0.04 3.23 3.23 3hcoB1 TRP 801 HD1 0.07 -0.02 -0.53 -0.04 7.22 6.71 3hcoB1 TRP 801 HE1 0.05 0.11 -0.15 -0.04 10.20 10.16 3hcoB1 TRP 801 HE3 0.23 0.13 -0.42 -0.04 7.59 7.49 3hcoB1 TRP 801 HZ2 0.00 0.04 -0.08 -0.04 7.44 7.37 3hcoB1 TRP 801 HZ3 -0.15 -0.03 -0.16 -0.04 7.13 6.74 3hcoB1 TRP 801 HH2 -0.13 0.00 -0.01 -0.04 7.19 7.01 3hcoB1 GLN 802 H 0.17 0.74 0.23 -0.55 8.47 9.06 3hcoB1 GLN 802 HA 0.04 -0.06 0.87 -0.75 4.36 4.45 3hcoB1 GLN 802 HB2 -0.06 -0.04 0.06 -0.04 2.15 2.06 3hcoB1 GLN 802 HB3 -0.02 -0.01 -0.10 -0.04 2.02 1.85 3hcoB1 GLN 802 HG2 -0.12 0.04 -0.51 -0.04 2.40 1.77 3hcoB1 GLN 802 HG3 -0.35 0.03 -0.33 -0.04 2.39 1.71 3hcoB1 GLN 802 HE21 0.09 0.09 -0.11 -0.04 6.97 7.00 3hcoB1 GLN 802 HE22 -0.38 -0.01 -0.14 -0.04 7.69 7.12 3hcoB1 SER 803 H -0.07 0.03 0.19 -0.55 8.46 8.07 3hcoB1 SER 803 HA -0.12 0.05 0.31 -0.75 4.49 3.97 3hcoB1 SER 803 HB2 0.02 0.08 -0.18 -0.04 3.95 3.83 3hcoB1 SER 803 HB3 -0.04 0.06 0.07 -0.04 3.93 3.98 3hcoB1 LYS 804 H -0.17 -0.07 -0.22 -0.55 8.42 7.40 3hcoB1 LYS 804 HA -1.17 0.04 0.25 -0.75 4.32 2.70 3hcoB1 LYS 804 HB2 -1.33 0.11 -0.08 -0.04 1.87 0.54 3hcoB1 LYS 804 HB3 -0.25 -0.01 -0.03 -0.04 1.79 1.46 3hcoB1 LYS 804 HG2 -0.12 -0.10 -0.01 -0.04 1.46 1.19 3hcoB1 LYS 804 HG3 -0.29 -0.08 0.00 -0.04 1.46 1.06 3hcoB1 LYS 804 HD2 -0.20 0.03 -0.11 -0.04 1.69 1.37 3hcoB1 LYS 804 HD3 -0.10 -0.07 -0.06 -0.04 1.68 1.41 3hcoB1 LYS 804 HE2 -0.48 0.02 -0.55 -0.04 2.99 1.94 3hcoB1 LYS 804 HE3 -0.18 0.21 -0.13 -0.04 2.99 2.85 3hcoB1 VAL 805 H -1.93 0.12 0.16 -0.55 8.24 6.03 3hcoB1 VAL 805 HA -0.32 0.13 0.90 -0.75 4.13 4.09 3hcoB1 VAL 805 HB -0.08 -0.02 0.05 -0.04 2.12 2.03 3hcoB1 VAL 805 HG13 -0.16 0.07 -0.08 -0.04 0.97 0.76 3hcoB1 VAL 805 HG23 -0.05 -0.01 0.03 -0.04 0.95 0.88 3hcoB1 GLY 806 H -0.12 0.09 0.11 -0.55 8.43 7.97 3hcoB1 GLY 806 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 3hcoB1 GLY 806 HA3 0.06 0.09 0.49 -0.51 4.01 4.15 3hcoB1 PRO 807 HA 0.02 0.16 0.56 -0.51 4.44 4.67 3hcoB1 PRO 807 HB2 0.04 0.04 0.03 -0.04 2.28 2.35 3hcoB1 PRO 807 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 3hcoB1 PRO 807 HG2 0.06 0.05 -0.02 -0.04 2.03 2.08 3hcoB1 PRO 807 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3hcoB1 PRO 807 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 3hcoB1 PRO 807 HD3 0.04 0.08 0.22 -0.04 3.65 3.95 3hcoB1 MET 808 H 0.20 0.06 -0.08 -0.55 8.47 8.11 3hcoB1 MET 808 HA 0.10 0.13 0.49 -0.75 4.52 4.49 3hcoB1 MET 808 HB2 0.26 -0.01 0.04 -0.04 2.15 2.39 3hcoB1 MET 808 HB3 0.07 0.03 0.13 -0.04 2.03 2.22 3hcoB1 MET 808 HG2 0.11 -0.03 0.05 -0.04 2.63 2.72 3hcoB1 MET 808 HG3 0.06 0.01 0.04 -0.04 2.56 2.63 3hcoB1 MET 808 HE3 0.02 0.00 0.04 -0.04 2.10 2.12 3hcoB1 PRO 809 HA 0.17 0.12 0.69 -0.51 4.44 4.91 3hcoB1 PRO 809 HB2 0.01 -0.10 0.09 -0.04 2.28 2.24 3hcoB1 PRO 809 HB3 0.05 0.08 0.10 -0.04 2.02 2.20 3hcoB1 PRO 809 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 3hcoB1 PRO 809 HG3 0.05 0.11 0.08 -0.04 2.03 2.22 3hcoB1 PRO 809 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 3hcoB1 PRO 809 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 3hcoB1 TRP 810 H 0.30 0.24 0.18 -0.55 7.97 8.14 3hcoB1 TRP 810 HA -0.05 -0.06 1.02 -0.75 4.62 4.77 3hcoB1 TRP 810 HB2 -0.00 0.00 -0.04 -0.04 3.23 3.14 3hcoB1 TRP 810 HB3 -0.02 0.04 -0.07 -0.04 3.23 3.14 3hcoB1 TRP 810 HD1 -0.01 0.22 -0.66 -0.04 7.22 6.73 3hcoB1 TRP 810 HE1 -0.01 0.04 -0.06 -0.04 10.20 10.13 3hcoB1 TRP 810 HE3 0.00 -0.05 -0.44 -0.04 7.59 7.06 3hcoB1 TRP 810 HZ2 -0.01 0.08 0.03 -0.04 7.44 7.49 3hcoB1 TRP 810 HZ3 -0.00 0.27 -0.25 -0.04 7.13 7.10 3hcoB1 TRP 810 HH2 -0.03 0.05 -0.01 -0.04 7.19 7.15 3hcoB1 LEU 811 H -0.01 0.61 0.26 -0.55 8.37 8.68 3hcoB1 LEU 811 HA -0.11 0.04 0.47 -0.75 4.35 3.99 3hcoB1 LEU 811 HB2 -0.35 -0.02 0.12 -0.04 1.64 1.35 3hcoB1 LEU 811 HB3 -0.53 -0.16 0.19 -0.04 1.64 1.10 3hcoB1 LEU 811 HG -1.12 0.15 -0.19 -0.04 1.64 0.44 3hcoB1 LEU 811 HD13 -0.20 -0.01 0.06 -0.04 0.93 0.73 3hcoB1 LEU 811 HD23 -1.19 -0.02 -0.01 -0.04 0.89 -0.38 3hcoB1 GLY 812 H 0.00 0.14 0.20 -0.55 8.43 8.23 3hcoB1 GLY 812 HA2 0.26 0.18 0.48 -0.51 4.01 4.41 3hcoB1 GLY 812 HA3 0.14 -0.04 0.26 -0.51 4.01 3.85 3hcoB1 PRO 813 HA 0.14 0.03 0.37 -0.51 4.44 4.47 3hcoB1 PRO 813 HB2 0.10 0.02 -0.08 -0.04 2.28 2.28 3hcoB1 PRO 813 HB3 0.09 0.07 0.09 -0.04 2.02 2.23 3hcoB1 PRO 813 HG2 0.12 0.04 0.07 -0.04 2.03 2.21 3hcoB1 PRO 813 HG3 0.10 0.09 0.09 -0.04 2.03 2.27 3hcoB1 PRO 813 HD2 0.34 0.23 0.34 -0.04 3.68 4.55 3hcoB1 PRO 813 HD3 0.18 0.12 0.28 -0.04 3.65 4.19 3hcoB1 GLN 814 H 0.11 0.12 0.17 -0.55 8.47 8.32 3hcoB1 GLN 814 HA 0.17 0.00 0.90 -0.75 4.36 4.68 3hcoB1 GLN 814 HB2 0.07 0.00 0.15 -0.04 2.15 2.33 3hcoB1 GLN 814 HB3 0.06 0.00 0.20 -0.04 2.02 2.24 3hcoB1 GLN 814 HG2 0.04 -0.30 -0.22 -0.04 2.40 1.87 3hcoB1 GLN 814 HG3 0.01 0.05 0.15 -0.04 2.39 2.56 3hcoB1 GLN 814 HE21 -0.04 0.10 0.02 -0.04 6.97 7.00 3hcoB1 GLN 814 HE22 -0.04 0.00 0.04 -0.04 7.69 7.64 3hcoB1 THR 815 H 0.07 0.50 0.13 -0.55 8.28 8.44 3hcoB1 THR 815 HA 0.03 0.17 0.25 -0.75 4.39 4.09 3hcoB1 THR 815 HB 0.01 -0.13 0.04 -0.04 4.32 4.20 3hcoB1 THR 815 HG23 0.00 0.03 -0.16 -0.04 1.22 1.06 3hcoB1 ASP 816 H 0.02 0.07 -0.09 -0.55 8.40 7.86 3hcoB1 ASP 816 HA 0.19 0.05 0.34 -0.75 4.63 4.45 3hcoB1 ASP 816 HB2 -0.01 0.01 0.07 -0.04 2.71 2.75 3hcoB1 ASP 816 HB3 -0.05 0.09 -0.01 -0.04 2.70 2.69 3hcoB1 GLU 817 H 0.06 0.02 -0.16 -0.55 8.60 7.97 3hcoB1 GLU 817 HA 0.11 0.10 0.41 -0.75 4.29 4.15 3hcoB1 GLU 817 HB2 0.06 0.10 0.08 -0.04 2.09 2.29 3hcoB1 GLU 817 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 3hcoB1 GLU 817 HG2 0.06 -0.17 0.14 -0.04 2.34 2.34 3hcoB1 GLU 817 HG3 0.06 0.14 -0.06 -0.04 2.34 2.44 3hcoB1 SER 818 H 0.06 0.41 -0.39 -0.55 8.46 7.99 3hcoB1 SER 818 HA 0.03 0.06 0.40 -0.75 4.49 4.22 3hcoB1 SER 818 HB2 0.03 0.05 0.01 -0.04 3.95 3.99 3hcoB1 SER 818 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 3hcoB1 ILE 819 H 0.04 0.44 -0.07 -0.55 8.25 8.12 3hcoB1 ILE 819 HA -0.04 0.11 0.42 -0.75 4.18 3.92 3hcoB1 ILE 819 HB 0.05 -0.00 0.15 -0.04 1.89 2.04 3hcoB1 ILE 819 HG12 -0.01 0.06 -0.05 -0.04 1.49 1.46 3hcoB1 ILE 819 HG13 0.02 0.06 -0.00 -0.04 1.21 1.25 3hcoB1 ILE 819 HG23 -0.21 0.01 -0.19 -0.04 0.93 0.49 3hcoB1 ILE 819 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.77 3hcoB1 LYS 820 H -0.03 0.44 -0.10 -0.55 8.42 8.17 3hcoB1 LYS 820 HA -0.25 0.03 0.40 -0.75 4.32 3.75 3hcoB1 LYS 820 HB2 0.05 -0.05 0.08 -0.04 1.87 1.92 3hcoB1 LYS 820 HB3 0.06 0.09 0.13 -0.04 1.79 2.02 3hcoB1 LYS 820 HG2 0.02 0.04 -0.22 -0.04 1.46 1.26 3hcoB1 LYS 820 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.42 3hcoB1 LYS 820 HD2 0.24 -0.06 -0.03 -0.04 1.69 1.80 3hcoB1 LYS 820 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 3hcoB1 LYS 820 HE2 0.09 0.01 -0.04 -0.04 2.99 3.02 3hcoB1 LYS 820 HE3 0.11 -0.02 -0.03 -0.04 2.99 3.00 3hcoB1 GLY 821 H -0.00 0.47 -0.21 -0.55 8.43 8.14 3hcoB1 GLY 821 HA2 -0.00 0.03 0.31 -0.51 4.01 3.83 3hcoB1 GLY 821 HA3 0.00 0.04 0.29 -0.51 4.01 3.84 3hcoB1 LEU 822 H -0.03 0.53 -0.22 -0.55 8.37 8.10 3hcoB1 LEU 822 HA -0.02 0.05 0.38 -0.75 4.35 4.00 3hcoB1 LEU 822 HB2 -0.04 0.08 0.16 -0.04 1.64 1.80 3hcoB1 LEU 822 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.53 3hcoB1 LEU 822 HG -0.02 0.00 0.04 -0.04 1.64 1.62 3hcoB1 LEU 822 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.71 3hcoB1 LEU 822 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 3hcoB1 CYS 823 H -0.07 0.47 -0.16 -0.55 8.50 8.19 3hcoB1 CYS 823 HA -0.04 0.00 0.46 -0.75 4.58 4.25 3hcoB1 CYS 823 HB2 -0.10 0.00 0.06 -0.04 2.97 2.89 3hcoB1 CYS 823 HB3 -0.10 0.00 0.07 -0.04 2.97 2.90 3hcoB1 GLU 824 H -0.04 0.60 -0.12 -0.55 8.60 8.50 3hcoB1 GLU 824 HA -0.02 0.06 0.42 -0.75 4.29 4.00 3hcoB1 GLU 824 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 3hcoB1 GLU 824 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3hcoB1 GLU 824 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 3hcoB1 GLU 824 HG3 -0.02 0.09 0.05 -0.04 2.34 2.42 3hcoB1 ARG 825 H -0.02 0.17 -0.82 -0.55 8.46 7.24 3hcoB1 ARG 825 HA -0.01 0.14 0.74 -0.75 4.34 4.46 3hcoB1 ARG 825 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 3hcoB1 ARG 825 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.86 3hcoB1 ARG 825 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3hcoB1 ARG 825 HG3 -0.01 -0.02 -0.23 -0.04 1.67 1.37 3hcoB1 ARG 825 HD2 -0.01 0.06 -0.12 -0.04 3.22 3.11 3hcoB1 ARG 825 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09 3hcoB1 GLY 826 H -0.02 0.38 -0.24 -0.55 8.43 8.00 3hcoB1 GLY 826 HA2 -0.01 0.07 0.25 -0.51 4.01 3.81 3hcoB1 GLY 826 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 3hcoB1 ARG 827 H -0.02 0.57 -0.03 -0.55 8.46 8.43 3hcoB1 ARG 827 HA -0.02 0.13 0.76 -0.75 4.34 4.45 3hcoB1 ARG 827 HB2 -0.03 -0.07 -0.02 -0.04 1.90 1.74 3hcoB1 ARG 827 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.68 3hcoB1 ARG 827 HG2 -0.03 0.06 -0.07 -0.04 1.67 1.59 3hcoB1 ARG 827 HG3 -0.03 -0.07 -0.03 -0.04 1.67 1.51 3hcoB1 ARG 827 HD2 -0.02 0.06 -0.23 -0.04 3.22 2.99 3hcoB1 ARG 827 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 3hcoB1 LYS 828 H -0.01 0.25 0.17 -0.55 8.42 8.27 3hcoB1 LYS 828 HA -0.01 0.08 0.43 -0.75 4.32 4.07 3hcoB1 LYS 828 HB2 0.00 0.05 0.09 -0.04 1.87 1.96 3hcoB1 LYS 828 HB3 0.01 -0.11 0.18 -0.04 1.79 1.83 3hcoB1 LYS 828 HG2 -0.01 0.09 -0.27 -0.04 1.46 1.22 3hcoB1 LYS 828 HG3 -0.01 -0.06 -0.38 -0.04 1.46 0.97 3hcoB1 LYS 828 HD2 -0.00 -0.09 0.02 -0.04 1.69 1.58 3hcoB1 LYS 828 HD3 -0.00 0.14 0.04 -0.04 1.68 1.82 3hcoB1 LYS 828 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.94 3hcoB1 LYS 828 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 3hcoB1 ASN 829 H -0.01 0.18 -0.12 -0.55 8.53 8.03 3hcoB1 ASN 829 HA 0.14 0.29 1.02 -0.75 4.76 5.45 3hcoB1 ASN 829 HB2 -0.06 0.05 0.01 -0.04 2.88 2.84 3hcoB1 ASN 829 HB3 -0.08 0.04 -0.02 -0.04 2.79 2.68 3hcoB1 ASN 829 HD21 0.05 0.03 -0.11 -0.04 7.03 6.96 3hcoB1 ASN 829 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.58 3hcoB1 ILE 830 H 0.18 0.72 0.34 -0.55 8.25 8.95 3hcoB1 ILE 830 HA -0.05 0.24 0.96 -0.75 4.18 4.57 3hcoB1 ILE 830 HB 0.03 -0.05 0.09 -0.04 1.89 1.91 3hcoB1 ILE 830 HG12 -0.03 0.06 -0.17 -0.04 1.49 1.31 3hcoB1 ILE 830 HG13 -0.01 -0.07 -0.66 -0.04 1.21 0.43 3hcoB1 ILE 830 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 3hcoB1 ILE 830 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 3hcoB1 LEU 831 H -0.08 0.84 0.29 -0.55 8.37 8.88 3hcoB1 LEU 831 HA 0.16 0.21 0.92 -0.75 4.35 4.88 3hcoB1 LEU 831 HB2 0.02 0.04 -0.14 -0.04 1.64 1.53 3hcoB1 LEU 831 HB3 -0.13 0.03 0.03 -0.04 1.64 1.53 3hcoB1 LEU 831 HG -0.08 -0.08 -0.38 -0.04 1.64 1.07 3hcoB1 LEU 831 HD13 0.12 0.03 -0.24 -0.04 0.93 0.80 3hcoB1 LEU 831 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 3hcoB1 LEU 832 H 0.02 0.76 0.34 -0.55 8.37 8.94 3hcoB1 LEU 832 HA -0.09 0.25 0.80 -0.75 4.35 4.55 3hcoB1 LEU 832 HB2 -0.01 0.01 0.19 -0.04 1.64 1.78 3hcoB1 LEU 832 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.49 3hcoB1 LEU 832 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 3hcoB1 LEU 832 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 3hcoB1 LEU 832 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3hcoB1 VAL 833 H -0.15 0.59 0.38 -0.55 8.24 8.51 3hcoB1 VAL 833 HA -0.04 0.25 1.00 -0.75 4.13 4.58 3hcoB1 VAL 833 HB -0.43 -0.10 0.05 -0.04 2.12 1.60 3hcoB1 VAL 833 HG13 -0.03 -0.00 -0.28 -0.04 0.97 0.62 3hcoB1 VAL 833 HG23 -0.37 0.05 -0.31 -0.04 0.95 0.27 3hcoB1 PRO 834 HA 0.13 0.14 0.60 -0.51 4.44 4.80 3hcoB1 PRO 834 HB2 0.36 0.11 0.17 -0.04 2.28 2.87 3hcoB1 PRO 834 HB3 0.24 0.00 0.07 -0.04 2.02 2.29 3hcoB1 PRO 834 HG2 0.18 -0.02 0.02 -0.04 2.03 2.17 3hcoB1 PRO 834 HG3 0.09 0.09 -0.07 -0.04 2.03 2.10 3hcoB1 PRO 834 HD2 0.10 0.11 0.03 -0.04 3.68 3.88 3hcoB1 PRO 834 HD3 0.04 0.22 0.09 -0.04 3.65 3.97 3hcoB1 ILE 835 H 0.01 0.32 0.23 -0.55 8.25 8.26 3hcoB1 ILE 835 HA -0.54 0.16 0.25 -0.75 4.18 3.29 3hcoB1 ILE 835 HB -0.01 0.04 -0.03 -0.04 1.89 1.86 3hcoB1 ILE 835 HG12 -0.48 0.00 -0.07 -0.04 1.49 0.91 3hcoB1 ILE 835 HG13 -0.41 -0.02 0.01 -0.04 1.21 0.76 3hcoB1 ILE 835 HG23 -0.16 0.00 -0.25 -0.04 0.93 0.48 3hcoB1 ILE 835 HD13 -1.02 0.02 -0.10 -0.04 0.88 -0.25 3hcoB1 ALA 836 H 0.13 0.03 -0.16 -0.55 8.40 7.85 3hcoB1 ALA 836 HA 0.09 0.23 0.86 -0.75 4.34 4.76 3hcoB1 ALA 836 HB3 0.21 -0.02 0.04 -0.04 1.41 1.60 3hcoB1 PHE 837 H 0.23 0.24 -0.09 -0.55 8.34 8.18 3hcoB1 PHE 837 HA 0.03 0.13 0.67 -0.75 4.62 4.70 3hcoB1 PHE 837 HB2 0.02 -0.00 -0.16 -0.04 3.15 2.97 3hcoB1 PHE 837 HB3 -0.34 0.04 0.08 -0.04 3.06 2.81 3hcoB1 PHE 837 HD2 0.06 0.15 -0.02 -0.04 7.28 7.42 3hcoB1 PHE 837 HE2 0.05 -0.02 -0.03 -0.04 7.38 7.34 3hcoB1 PHE 837 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 3hcoB1 THR 838 H -0.55 0.19 0.11 -0.55 8.28 7.48 3hcoB1 THR 838 HA -0.09 0.18 0.21 -0.75 4.39 3.93 3hcoB1 THR 838 HB -0.47 -0.06 0.14 -0.04 4.32 3.88 3hcoB1 THR 838 HG23 -0.13 0.03 -0.07 -0.04 1.22 1.01 3hcoB1 SER 839 H 0.03 0.17 -0.27 -0.55 8.46 7.84 3hcoB1 SER 839 HA -0.09 0.07 0.91 -0.75 4.49 4.63 3hcoB1 SER 839 HB2 0.21 -0.04 -0.06 -0.04 3.95 4.02 3hcoB1 SER 839 HB3 0.28 0.12 -0.10 -0.04 3.93 4.19 3hcoB1 ASP 840 H 0.09 0.06 0.13 -0.55 8.40 8.13 3hcoB1 ASP 840 HA 0.08 0.06 0.48 -0.75 4.63 4.50 3hcoB1 ASP 840 HB2 0.24 -0.09 0.15 -0.04 2.71 2.97 3hcoB1 ASP 840 HB3 0.13 0.15 -0.02 -0.04 2.70 2.92 3hcoB1 HIS 841 H -0.16 0.23 0.21 -0.55 8.41 8.14 3hcoB1 HIS 841 HA 0.08 0.11 0.65 -0.75 4.63 4.72 3hcoB1 HIS 841 HB2 -0.04 -0.11 0.11 -0.04 3.26 3.19 3hcoB1 HIS 841 HB3 0.05 0.05 -0.20 -0.04 3.20 3.06 3hcoB1 HIS 841 HD2 0.00 0.10 -0.10 -0.04 6.97 6.93 3hcoB1 HIS 841 HE1 0.18 0.05 0.03 -0.04 7.75 7.96 3hcoB1 ILE 842 H 0.06 0.08 0.09 -0.55 8.25 7.92 3hcoB1 ILE 842 HA -0.13 0.11 0.38 -0.75 4.18 3.78 3hcoB1 ILE 842 HB -0.07 -0.05 0.09 -0.04 1.89 1.82 3hcoB1 ILE 842 HG12 -0.50 0.09 -0.16 -0.04 1.49 0.87 3hcoB1 ILE 842 HG13 -0.49 -0.06 -0.02 -0.04 1.21 0.59 3hcoB1 ILE 842 HG23 -0.13 0.05 -0.14 -0.04 0.93 0.67 3hcoB1 ILE 842 HD13 -0.36 0.00 -0.03 -0.04 0.88 0.45 3hcoB1 GLU 843 H -0.10 0.13 0.14 -0.55 8.60 8.22 3hcoB1 GLU 843 HA -0.11 0.11 0.31 -0.75 4.29 3.85 3hcoB1 GLU 843 HB2 -0.07 0.06 0.04 -0.04 2.09 2.08 3hcoB1 GLU 843 HB3 -0.06 -0.13 0.11 -0.04 1.99 1.87 3hcoB1 GLU 843 HG2 -0.12 -0.03 -0.03 -0.04 2.34 2.12 3hcoB1 GLU 843 HG3 -0.11 0.11 0.03 -0.04 2.34 2.33 3hcoB1 THR 844 H -0.06 0.13 0.11 -0.55 8.28 7.92 3hcoB1 THR 844 HA -0.09 0.22 0.65 -0.75 4.39 4.42 3hcoB1 THR 844 HB -0.05 -0.15 0.11 -0.04 4.32 4.19 3hcoB1 THR 844 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.11 3hcoB1 LEU 845 H -0.17 0.11 0.17 -0.55 8.37 7.93 3hcoB1 LEU 845 HA -0.23 0.12 0.36 -0.75 4.35 3.84 3hcoB1 LEU 845 HB2 -0.35 0.03 0.17 -0.04 1.64 1.45 3hcoB1 LEU 845 HB3 -0.56 -0.06 0.13 -0.04 1.64 1.12 3hcoB1 LEU 845 HG -0.94 0.02 -0.15 -0.04 1.64 0.54 3hcoB1 LEU 845 HD13 -0.50 0.00 0.06 -0.04 0.93 0.45 3hcoB1 LEU 845 HD23 -0.93 0.02 -0.01 -0.04 0.89 -0.08 3hcoB1 TYR 846 H -0.11 0.04 -0.13 -0.55 8.29 7.54 3hcoB1 TYR 846 HA 0.02 0.13 0.41 -0.75 4.56 4.35 3hcoB1 TYR 846 HB2 -0.01 -0.04 -0.02 -0.04 3.06 2.94 3hcoB1 TYR 846 HB3 0.01 0.13 -0.00 -0.04 2.98 3.08 3hcoB1 TYR 846 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.02 3hcoB1 TYR 846 HE2 0.10 0.13 -0.08 -0.04 6.85 6.96 3hcoB1 GLU 847 H 0.01 0.11 -0.48 -0.55 8.60 7.69 3hcoB1 GLU 847 HA 0.03 0.20 0.59 -0.75 4.29 4.36 3hcoB1 GLU 847 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 3hcoB1 GLU 847 HB3 -0.02 0.08 0.00 -0.04 1.99 2.02 3hcoB1 GLU 847 HG2 0.01 0.14 -0.11 -0.04 2.34 2.34 3hcoB1 GLU 847 HG3 0.02 -0.17 -0.10 -0.04 2.34 2.05 3hcoB1 LEU 848 H -0.04 0.16 -0.15 -0.55 8.37 7.79 3hcoB1 LEU 848 HA -0.02 0.24 0.68 -0.75 4.35 4.49 3hcoB1 LEU 848 HB2 -0.07 -0.05 -0.03 -0.04 1.64 1.45 3hcoB1 LEU 848 HB3 -0.04 -0.02 -0.08 -0.04 1.64 1.46 3hcoB1 LEU 848 HG -0.06 -0.08 -0.23 -0.04 1.64 1.24 3hcoB1 LEU 848 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.66 3hcoB1 LEU 848 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.75 3hcoB1 ASP 849 H -0.05 0.57 0.19 -0.55 8.40 8.56 3hcoB1 ASP 849 HA 0.02 0.12 0.74 -0.75 4.63 4.75 3hcoB1 ASP 849 HB2 -0.07 0.02 0.14 -0.04 2.71 2.76 3hcoB1 ASP 849 HB3 0.01 -0.02 0.19 -0.04 2.70 2.85 3hcoB1 ILE 850 H 0.03 0.23 0.21 -0.55 8.25 8.18 3hcoB1 ILE 850 HA 0.05 0.16 0.40 -0.75 4.18 4.04 3hcoB1 ILE 850 HB 0.02 0.12 0.08 -0.04 1.89 2.07 3hcoB1 ILE 850 HG12 0.01 0.05 0.00 -0.04 1.49 1.51 3hcoB1 ILE 850 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.10 3hcoB1 ILE 850 HG23 0.01 0.00 0.03 -0.04 0.93 0.93 3hcoB1 ILE 850 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 3hcoB1 GLU 851 H 0.05 0.08 -0.05 -0.55 8.60 8.13 3hcoB1 GLU 851 HA -0.02 0.13 0.49 -0.75 4.29 4.15 3hcoB1 GLU 851 HB2 0.01 -0.07 0.08 -0.04 2.09 2.08 3hcoB1 GLU 851 HB3 -0.13 0.05 -0.02 -0.04 1.99 1.85 3hcoB1 GLU 851 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 3hcoB1 GLU 851 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 3hcoB1 TYR 852 H 0.21 0.07 -0.29 -0.55 8.29 7.73 3hcoB1 TYR 852 HA 0.06 0.08 0.46 -0.75 4.56 4.41 3hcoB1 TYR 852 HB2 -0.12 0.10 0.05 -0.04 3.06 3.04 3hcoB1 TYR 852 HB3 -0.18 -0.02 -0.12 -0.04 2.98 2.62 3hcoB1 TYR 852 HD2 -0.04 -0.03 -0.01 -0.04 7.15 7.02 3hcoB1 TYR 852 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.77 3hcoB1 SER 853 H 0.18 0.49 -0.07 -0.55 8.46 8.51 3hcoB1 SER 853 HA 0.27 -0.01 0.45 -0.75 4.49 4.44 3hcoB1 SER 853 HB2 0.09 0.01 0.03 -0.04 3.95 4.05 3hcoB1 SER 853 HB3 0.19 0.16 0.12 -0.04 3.93 4.35 3hcoB1 GLN 854 H 0.07 0.38 -0.35 -0.55 8.47 8.02 3hcoB1 GLN 854 HA 0.02 0.07 0.47 -0.75 4.36 4.17 3hcoB1 GLN 854 HB2 0.01 0.14 0.20 -0.04 2.15 2.46 3hcoB1 GLN 854 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 3hcoB1 GLN 854 HG2 0.01 -0.02 0.03 -0.04 2.40 2.37 3hcoB1 GLN 854 HG3 0.02 0.08 0.07 -0.04 2.39 2.51 3hcoB1 GLN 854 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.85 3hcoB1 GLN 854 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 3hcoB1 VAL 855 H 0.01 0.42 -0.06 -0.55 8.24 8.06 3hcoB1 VAL 855 HA -0.01 0.03 0.42 -0.75 4.13 3.83 3hcoB1 VAL 855 HB 0.00 0.09 0.18 -0.04 2.12 2.35 3hcoB1 VAL 855 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 3hcoB1 VAL 855 HG23 -0.08 0.02 0.06 -0.04 0.95 0.92 3hcoB1 LEU 856 H 0.09 0.46 -0.18 -0.55 8.37 8.20 3hcoB1 LEU 856 HA -0.02 -0.00 0.38 -0.75 4.35 3.95 3hcoB1 LEU 856 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 3hcoB1 LEU 856 HB3 -0.04 0.11 0.07 -0.04 1.64 1.74 3hcoB1 LEU 856 HG -0.16 -0.00 -0.06 -0.04 1.64 1.37 3hcoB1 LEU 856 HD13 -0.19 -0.02 0.02 -0.04 0.93 0.70 3hcoB1 LEU 856 HD23 -0.72 -0.01 -0.12 -0.04 0.89 0.01 3hcoB1 ALA 857 H 0.01 0.54 -0.13 -0.55 8.40 8.27 3hcoB1 ALA 857 HA -0.01 -0.25 0.43 -0.75 4.34 3.76 3hcoB1 ALA 857 HB3 0.00 0.05 0.10 -0.04 1.41 1.53 3hcoB1 LYS 858 H 0.00 0.39 -0.26 -0.55 8.42 8.00 3hcoB1 LYS 858 HA -0.00 0.06 0.53 -0.75 4.32 4.15 3hcoB1 LYS 858 HB2 -0.00 0.04 0.18 -0.04 1.87 2.04 3hcoB1 LYS 858 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.72 3hcoB1 LYS 858 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 3hcoB1 LYS 858 HG3 -0.00 0.06 0.02 -0.04 1.46 1.49 3hcoB1 LYS 858 HD2 -0.01 -0.03 -0.17 -0.04 1.69 1.44 3hcoB1 LYS 858 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 3hcoB1 LYS 858 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3hcoB1 LYS 858 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 3hcoB1 GLU 859 H -0.00 0.50 0.01 -0.55 8.60 8.56 3hcoB1 GLU 859 HA -0.01 0.07 0.50 -0.75 4.29 4.10 3hcoB1 GLU 859 HB2 -0.00 0.01 0.12 -0.04 2.09 2.17 3hcoB1 GLU 859 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 3hcoB1 GLU 859 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.27 3hcoB1 GLU 859 HG3 -0.00 0.08 0.08 -0.04 2.34 2.46 3hcoB1 CYS 860 H -0.02 0.58 0.11 -0.55 8.50 8.63 3hcoB1 CYS 860 HA -0.01 0.25 0.87 -0.75 4.58 4.93 3hcoB1 CYS 860 HB2 -0.04 -0.11 -0.23 -0.04 2.97 2.55 3hcoB1 CYS 860 HB3 -0.02 0.23 -0.21 -0.04 2.97 2.93 3hcoB1 GLY 861 H -0.01 0.15 -0.16 -0.55 8.43 7.86 3hcoB1 GLY 861 HA2 -0.01 0.27 0.39 -0.51 4.01 4.15 3hcoB1 GLY 861 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 3hcoB1 VAL 862 H -0.02 -0.05 -0.24 -0.55 8.24 7.39 3hcoB1 VAL 862 HA -0.01 0.04 0.43 -0.75 4.13 3.84 3hcoB1 VAL 862 HB -0.05 -0.04 -0.07 -0.04 2.12 1.92 3hcoB1 VAL 862 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.77 3hcoB1 VAL 862 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.70 3hcoB1 GLU 863 H 0.02 0.48 0.36 -0.55 8.60 8.91 3hcoB1 GLU 863 HA 0.01 0.14 0.83 -0.75 4.29 4.53 3hcoB1 GLU 863 HB2 0.05 0.06 0.13 -0.04 2.09 2.28 3hcoB1 GLU 863 HB3 0.04 -0.07 0.03 -0.04 1.99 1.94 3hcoB1 GLU 863 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.28 3hcoB1 GLU 863 HG3 0.01 0.21 0.01 -0.04 2.34 2.54 3hcoB1 ASN 864 H 0.07 0.51 0.27 -0.55 8.53 8.84 3hcoB1 ASN 864 HA -0.00 0.15 0.77 -0.75 4.76 4.92 3hcoB1 ASN 864 HB2 0.33 -0.08 0.13 -0.04 2.88 3.23 3hcoB1 ASN 864 HB3 -0.17 0.02 -0.03 -0.04 2.79 2.57 3hcoB1 ASN 864 HD21 0.05 0.01 -0.08 -0.04 7.03 6.96 3hcoB1 ASN 864 HD22 0.15 -0.06 -0.13 -0.04 7.74 7.66 3hcoB1 ILE 865 H 0.01 0.25 0.08 -0.55 8.25 8.03 3hcoB1 ILE 865 HA 0.10 0.28 0.80 -0.75 4.18 4.61 3hcoB1 ILE 865 HB 0.03 0.02 0.09 -0.04 1.89 1.98 3hcoB1 ILE 865 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 3hcoB1 ILE 865 HG13 0.02 -0.01 -0.27 -0.04 1.21 0.90 3hcoB1 ILE 865 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 3hcoB1 ILE 865 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 3hcoB1 ARG 866 H 0.14 0.65 0.30 -0.55 8.46 9.00 3hcoB1 ARG 866 HA -0.03 0.16 0.85 -0.75 4.34 4.56 3hcoB1 ARG 866 HB2 0.05 0.01 -0.03 -0.04 1.90 1.89 3hcoB1 ARG 866 HB3 -0.07 0.03 0.02 -0.04 1.80 1.74 3hcoB1 ARG 866 HG2 -0.23 0.07 -0.16 -0.04 1.67 1.31 3hcoB1 ARG 866 HG3 -0.49 -0.08 -0.37 -0.04 1.67 0.69 3hcoB1 ARG 866 HD2 -0.69 0.08 -0.16 -0.04 3.22 2.41 3hcoB1 ARG 866 HD3 -1.18 0.05 -0.19 -0.04 3.22 1.86 3hcoB1 ARG 867 H -0.00 0.24 0.16 -0.55 8.46 8.31 3hcoB1 ARG 867 HA 0.01 0.21 1.01 -0.75 4.34 4.81 3hcoB1 ARG 867 HB2 -0.01 -0.09 -0.03 -0.04 1.90 1.72 3hcoB1 ARG 867 HB3 -0.02 -0.01 0.10 -0.04 1.80 1.83 3hcoB1 ARG 867 HG2 -0.01 0.36 -0.15 -0.04 1.67 1.82 3hcoB1 ARG 867 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 3hcoB1 ARG 867 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 3hcoB1 ARG 867 HD3 -0.09 -0.01 -0.06 -0.04 3.22 3.02 3hcoB1 ALA 868 H 0.01 0.57 0.21 -0.55 8.40 8.63 3hcoB1 ALA 868 HA 0.02 0.05 0.51 -0.75 4.34 4.17 3hcoB1 ALA 868 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.38 3hcoB1 GLU 869 H -0.01 0.11 0.14 -0.55 8.60 8.29 3hcoB1 GLU 869 HA -0.01 0.03 0.34 -0.75 4.29 3.89 3hcoB1 GLU 869 HB2 -0.30 -0.02 0.06 -0.04 2.09 1.79 3hcoB1 GLU 869 HB3 -0.12 0.03 0.02 -0.04 1.99 1.88 3hcoB1 GLU 869 HG2 -0.05 0.02 0.05 -0.04 2.34 2.31 3hcoB1 GLU 869 HG3 -0.08 0.02 0.10 -0.04 2.34 2.33 3hcoB1 SER 870 H -0.04 0.04 0.13 -0.55 8.46 8.04 3hcoB1 SER 870 HA -0.00 0.17 0.50 -0.75 4.49 4.40 3hcoB1 SER 870 HB2 -0.19 -0.10 0.04 -0.04 3.95 3.66 3hcoB1 SER 870 HB3 -0.10 0.07 -0.24 -0.04 3.93 3.62 3hcoB1 LEU 871 H -0.29 0.18 0.14 -0.55 8.37 7.85 3hcoB1 LEU 871 HA -0.46 0.08 0.31 -0.75 4.35 3.52 3hcoB1 LEU 871 HB2 -0.94 0.03 0.15 -0.04 1.64 0.84 3hcoB1 LEU 871 HB3 -1.22 -0.04 0.06 -0.04 1.64 0.41 3hcoB1 LEU 871 HG -0.62 0.03 0.07 -0.04 1.64 1.07 3hcoB1 LEU 871 HD13 -1.17 -0.00 -0.01 -0.04 0.93 -0.30 3hcoB1 LEU 871 HD23 -0.89 0.01 -0.15 -0.04 0.89 -0.19 3hcoB1 ASN 872 H -0.47 0.21 -0.28 -0.55 8.53 7.44 3hcoB1 ASN 872 HA -0.93 0.00 0.31 -0.75 4.76 3.39 3hcoB1 ASN 872 HB2 -0.80 0.00 -0.06 -0.04 2.88 1.98 3hcoB1 ASN 872 HB3 -2.93 0.00 0.11 -0.04 2.79 -0.08 3hcoB1 ASN 872 HD21 -0.22 -0.07 0.06 -0.04 7.03 6.76 3hcoB1 ASN 872 HD22 -0.36 0.12 0.01 -0.04 7.74 7.47 3hcoB1 GLY 873 H -0.60 0.17 0.17 -0.55 8.43 7.63 3hcoB1 GLY 873 HA2 0.19 0.16 0.64 -0.51 4.01 4.48 3hcoB1 GLY 873 HA3 0.27 0.01 0.30 -0.51 4.01 4.08 3hcoB1 ASN 874 H -0.07 0.46 0.08 -0.55 8.53 8.46 3hcoB1 ASN 874 HA 0.06 0.12 0.48 -0.75 4.76 4.66 3hcoB1 ASN 874 HB2 0.13 0.10 0.16 -0.04 2.88 3.22 3hcoB1 ASN 874 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 3hcoB1 ASN 874 HD21 0.11 0.03 0.01 -0.04 7.03 7.14 3hcoB1 ASN 874 HD22 0.42 0.09 0.02 -0.04 7.74 8.23 3hcoB1 PRO 875 HA 0.04 0.07 0.38 -0.51 4.44 4.42 3hcoB1 PRO 875 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 3hcoB1 PRO 875 HB3 0.03 0.10 0.15 -0.04 2.02 2.26 3hcoB1 PRO 875 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3hcoB1 PRO 875 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 3hcoB1 PRO 875 HD2 0.05 0.06 0.25 -0.04 3.68 3.99 3hcoB1 PRO 875 HD3 0.05 0.25 0.28 -0.04 3.65 4.19 3hcoB1 LEU 876 H 0.05 0.16 -0.24 -0.55 8.37 7.79 3hcoB1 LEU 876 HA 0.01 0.12 0.50 -0.75 4.35 4.22 3hcoB1 LEU 876 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 3hcoB1 LEU 876 HB3 0.03 0.01 0.01 -0.04 1.64 1.64 3hcoB1 LEU 876 HG 0.01 -0.03 -0.07 -0.04 1.64 1.50 3hcoB1 LEU 876 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 3hcoB1 LEU 876 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3hcoB1 PHE 877 H 0.13 0.26 -0.38 -0.55 8.34 7.81 3hcoB1 PHE 877 HA -0.07 0.05 0.60 -0.75 4.62 4.44 3hcoB1 PHE 877 HB2 -0.13 -0.04 0.06 -0.04 3.15 3.00 3hcoB1 PHE 877 HB3 -0.08 0.24 0.01 -0.04 3.06 3.19 3hcoB1 PHE 877 HD2 -0.07 0.06 -0.09 -0.04 7.28 7.14 3hcoB1 PHE 877 HE2 0.12 -0.00 -0.07 -0.04 7.38 7.39 3hcoB1 PHE 877 HZ 0.25 0.02 -0.06 -0.04 7.32 7.50 3hcoB1 SER 878 H 0.02 0.28 -0.13 -0.55 8.46 8.07 3hcoB1 SER 878 HA -0.23 0.02 0.45 -0.75 4.49 3.97 3hcoB1 SER 878 HB2 -0.03 0.15 0.08 -0.04 3.95 4.10 3hcoB1 SER 878 HB3 -0.08 -0.01 -0.22 -0.04 3.93 3.59 3hcoB1 LYS 879 H -0.06 0.48 -0.27 -0.55 8.42 8.03 3hcoB1 LYS 879 HA -0.08 0.06 0.46 -0.75 4.32 4.01 3hcoB1 LYS 879 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 3hcoB1 LYS 879 HB3 -0.03 0.06 0.11 -0.04 1.79 1.88 3hcoB1 LYS 879 HG2 -0.03 -0.06 -0.09 -0.04 1.46 1.25 3hcoB1 LYS 879 HG3 -0.03 0.03 0.04 -0.04 1.46 1.45 3hcoB1 LYS 879 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 3hcoB1 LYS 879 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 3hcoB1 LYS 879 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 3hcoB1 LYS 879 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3hcoB1 ALA 880 H -0.11 0.50 -0.28 -0.55 8.40 7.96 3hcoB1 ALA 880 HA -0.09 -0.06 0.44 -0.75 4.34 3.88 3hcoB1 ALA 880 HB3 -0.13 0.04 0.00 -0.04 1.41 1.28 3hcoB1 LEU 881 H -0.45 0.56 -0.15 -0.55 8.37 7.79 3hcoB1 LEU 881 HA -0.37 -0.01 0.32 -0.75 4.35 3.53 3hcoB1 LEU 881 HB2 -0.27 0.10 0.13 -0.04 1.64 1.56 3hcoB1 LEU 881 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 3hcoB1 LEU 881 HG -0.97 0.18 -0.01 -0.04 1.64 0.80 3hcoB1 LEU 881 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.44 3hcoB1 LEU 881 HD23 -0.69 -0.02 -0.08 -0.04 0.89 0.06 3hcoB1 ALA 882 H -0.19 0.61 -0.11 -0.55 8.40 8.17 3hcoB1 ALA 882 HA -0.16 0.01 0.41 -0.75 4.34 3.84 3hcoB1 ALA 882 HB3 -0.12 0.03 0.11 -0.04 1.41 1.38 3hcoB1 ASP 883 H -0.13 0.64 -0.12 -0.55 8.40 8.25 3hcoB1 ASP 883 HA 0.04 0.01 0.39 -0.75 4.63 4.32 3hcoB1 ASP 883 HB2 0.02 0.12 0.15 -0.04 2.71 2.96 3hcoB1 ASP 883 HB3 -0.03 0.07 0.15 -0.04 2.70 2.85 3hcoB1 LEU 884 H -0.35 0.51 -0.26 -0.55 8.37 7.73 3hcoB1 LEU 884 HA -0.21 -0.01 0.47 -0.75 4.35 3.85 3hcoB1 LEU 884 HB2 -0.64 0.19 0.15 -0.04 1.64 1.30 3hcoB1 LEU 884 HB3 -0.74 -0.03 -0.07 -0.04 1.64 0.76 3hcoB1 LEU 884 HG -1.06 -0.05 0.01 -0.04 1.64 0.50 3hcoB1 LEU 884 HD13 -1.11 -0.01 -0.10 -0.04 0.93 -0.33 3hcoB1 LEU 884 HD23 -0.15 -0.02 0.03 -0.04 0.89 0.70 3hcoB1 VAL 885 H -0.38 0.54 -0.04 -0.55 8.24 7.81 3hcoB1 VAL 885 HA -0.32 0.01 0.45 -0.75 4.13 3.51 3hcoB1 VAL 885 HB -0.21 0.08 0.12 -0.04 2.12 2.08 3hcoB1 VAL 885 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.70 3hcoB1 VAL 885 HG23 -0.52 0.01 -0.03 -0.04 0.95 0.37 3hcoB1 HIS 886 H -0.02 0.78 -0.06 -0.55 8.41 8.56 3hcoB1 HIS 886 HA -0.06 0.02 0.32 -0.75 4.63 4.16 3hcoB1 HIS 886 HB2 -0.09 0.02 0.03 -0.04 3.26 3.18 3hcoB1 HIS 886 HB3 -0.06 0.02 0.11 -0.04 3.20 3.23 3hcoB1 HIS 886 HD2 -0.01 -0.04 -0.05 -0.04 6.97 6.82 3hcoB1 HIS 886 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.72 3hcoB1 SER 887 H -0.03 0.64 -0.06 -0.55 8.46 8.46 3hcoB1 SER 887 HA -0.17 0.01 0.47 -0.75 4.49 4.04 3hcoB1 SER 887 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 3hcoB1 SER 887 HB3 -0.01 -0.07 0.00 -0.04 3.93 3.82 3hcoB1 HIS 888 H -0.00 0.50 -0.31 -0.55 8.41 8.05 3hcoB1 HIS 888 HA -0.07 -0.06 0.43 -0.75 4.63 4.18 3hcoB1 HIS 888 HB2 -0.17 -0.02 0.09 -0.04 3.26 3.13 3hcoB1 HIS 888 HB3 -0.15 0.15 0.17 -0.04 3.20 3.33 3hcoB1 HIS 888 HD2 -0.05 -0.00 -0.20 -0.04 6.97 6.66 3hcoB1 HIS 888 HE1 0.03 0.01 -0.36 -0.04 7.75 7.38 3hcoB1 ILE 889 H 0.01 0.60 -0.02 -0.55 8.25 8.29 3hcoB1 ILE 889 HA -0.12 0.04 0.44 -0.75 4.18 3.78 3hcoB1 ILE 889 HB 0.01 0.08 0.12 -0.04 1.89 2.06 3hcoB1 ILE 889 HG12 0.04 -0.00 -0.05 -0.04 1.49 1.44 3hcoB1 ILE 889 HG13 0.06 0.06 0.02 -0.04 1.21 1.31 3hcoB1 ILE 889 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 3hcoB1 ILE 889 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.78 3hcoB1 GLN 890 H -0.16 0.56 -0.13 -0.55 8.47 8.20 3hcoB1 GLN 890 HA -0.09 0.01 0.29 -0.75 4.36 3.82 3hcoB1 GLN 890 HB2 -0.18 0.05 0.13 -0.04 2.15 2.11 3hcoB1 GLN 890 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 3hcoB1 GLN 890 HG2 -0.17 -0.04 0.02 -0.04 2.40 2.16 3hcoB1 GLN 890 HG3 -0.48 0.23 0.05 -0.04 2.39 2.14 3hcoB1 GLN 890 HE21 -0.29 -0.07 -0.07 -0.04 6.97 6.50 3hcoB1 GLN 890 HE22 -0.68 0.03 -0.31 -0.04 7.69 6.69 3hcoB1 SER 891 H -0.11 0.42 -0.34 -0.55 8.46 7.88 3hcoB1 SER 891 HA -0.06 0.00 0.36 -0.75 4.49 4.04 3hcoB1 SER 891 HB2 -0.04 -0.11 0.10 -0.04 3.95 3.86 3hcoB1 SER 891 HB3 -0.05 0.08 0.14 -0.04 3.93 4.07 3hcoB1 ASN 892 H -0.14 0.43 -0.30 -0.55 8.53 7.98 3hcoB1 ASN 892 HA -0.12 0.07 0.29 -0.75 4.76 4.25 3hcoB1 ASN 892 HB2 -0.05 0.08 -0.28 -0.04 2.88 2.59 3hcoB1 ASN 892 HB3 -0.04 -0.05 0.22 -0.04 2.79 2.87 3hcoB1 ASN 892 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.93 3hcoB1 ASN 892 HD22 -0.03 0.01 0.08 -0.04 7.74 7.75 3hcoB1 GLU 893 H -0.15 0.05 -0.33 -0.55 8.60 7.62 3hcoB1 GLU 893 HA -0.01 0.09 0.49 -0.75 4.29 4.10 3hcoB1 GLU 893 HB2 0.03 -0.02 0.10 -0.04 2.09 2.17 3hcoB1 GLU 893 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 3hcoB1 GLU 893 HG2 -0.09 0.08 -0.00 -0.04 2.34 2.29 3hcoB1 GLU 893 HG3 0.17 -0.04 -0.33 -0.04 2.34 2.10 3hcoB1 LEU 894 H 0.05 0.10 0.23 -0.55 8.37 8.20 3hcoB1 LEU 894 HA 0.14 0.20 0.86 -0.75 4.35 4.80 3hcoB1 LEU 894 HB2 0.09 -0.09 0.12 -0.04 1.64 1.72 3hcoB1 LEU 894 HB3 0.17 0.15 0.08 -0.04 1.64 2.00 3hcoB1 LEU 894 HG 0.04 -0.00 -0.08 -0.04 1.64 1.56 3hcoB1 LEU 894 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 3hcoB1 LEU 894 HD23 0.08 0.00 0.03 -0.04 0.89 0.97 3hcoB1 CYS 895 H 0.10 0.21 0.16 -0.55 8.50 8.42 3hcoB1 CYS 895 HA 0.09 0.23 0.49 -0.75 4.58 4.64 3hcoB1 CYS 895 HB2 0.01 -0.19 0.14 -0.04 2.97 2.89 3hcoB1 CYS 895 HB3 0.07 0.21 -0.00 -0.04 2.97 3.20 3hcoB1 SER 896 H 0.04 0.02 0.15 -0.55 8.46 8.12 3hcoB1 SER 896 HA 0.05 0.19 0.58 -0.75 4.49 4.56 3hcoB1 SER 896 HB2 0.04 -0.01 0.15 -0.04 3.95 4.08 3hcoB1 SER 896 HB3 0.06 0.05 0.14 -0.04 3.93 4.15 3hcoB1 LYS 897 H 0.02 0.18 0.19 -0.55 8.42 8.26 3hcoB1 LYS 897 HA 0.01 0.19 0.49 -0.75 4.32 4.26 3hcoB1 LYS 897 HB2 0.01 0.06 0.15 -0.04 1.87 2.06 3hcoB1 LYS 897 HB3 0.01 -0.06 0.08 -0.04 1.79 1.77 3hcoB1 LYS 897 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 3hcoB1 LYS 897 HG3 0.00 -0.00 -0.13 -0.04 1.46 1.29 3hcoB1 LYS 897 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 3hcoB1 LYS 897 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 3hcoB1 LYS 897 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 3hcoB1 LYS 897 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 3hcoB1 GLN 898 H -0.01 0.03 -0.15 -0.55 8.47 7.79 3hcoB1 GLN 898 HA -0.04 0.15 0.39 -0.75 4.36 4.10 3hcoB1 GLN 898 HB2 -0.06 -0.09 0.01 -0.04 2.15 1.97 3hcoB1 GLN 898 HB3 -0.12 0.06 -0.03 -0.04 2.02 1.89 3hcoB1 GLN 898 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 3hcoB1 GLN 898 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3hcoB1 GLN 898 HE21 -0.02 0.06 0.01 -0.04 6.97 6.98 3hcoB1 GLN 898 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 3hcoB1 LEU 899 H -0.05 0.16 -0.45 -0.55 8.37 7.47 3hcoB1 LEU 899 HA -0.20 0.04 0.26 -0.75 4.35 3.70 3hcoB1 LEU 899 HB2 -0.06 -0.18 0.06 -0.04 1.64 1.41 3hcoB1 LEU 899 HB3 -0.00 0.17 -0.02 -0.04 1.64 1.74 3hcoB1 LEU 899 HG 0.02 0.05 0.00 -0.04 1.64 1.67 3hcoB1 LEU 899 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 3hcoB1 LEU 899 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3hcoB1 THR 900 H -0.02 0.36 -0.58 -0.55 8.28 7.49 3hcoB1 THR 900 HA 0.01 0.04 0.21 -0.75 4.39 3.90 3hcoB1 THR 900 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 3hcoB1 THR 900 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 3hcoB1 LEU 901 H -0.04 0.40 -0.52 -0.55 8.37 7.66 3hcoB1 LEU 901 HA -0.01 0.10 0.89 -0.75 4.35 4.57 3hcoB1 LEU 901 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 3hcoB1 LEU 901 HB3 -0.03 0.00 0.11 -0.04 1.64 1.68 3hcoB1 LEU 901 HG -0.02 0.20 -0.24 -0.04 1.64 1.54 3hcoB1 LEU 901 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3hcoB1 LEU 901 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.77 3hcoB1 SER 902 H -0.01 0.12 0.04 -0.55 8.46 8.06 3hcoB1 SER 902 HA -0.01 0.09 0.59 -0.75 4.49 4.40 3hcoB1 SER 902 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 3hcoB1 SER 902 HB3 -0.00 -0.10 0.11 -0.04 3.93 3.90 3hcoB1 CYS 903 H 0.01 -0.04 0.13 -0.55 8.50 8.05 3hcoB1 CYS 903 HA -0.00 0.20 0.41 -0.75 4.58 4.43 3hcoB1 CYS 903 HB2 -0.00 -0.18 0.08 -0.04 2.97 2.83 3hcoB1 CYS 903 HB3 -0.01 0.33 -0.02 -0.04 2.97 3.23 3hcoB1 PRO 904 HA -0.01 0.09 0.49 -0.51 4.44 4.51 3hcoB1 PRO 904 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 3hcoB1 PRO 904 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 3hcoB1 PRO 904 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 3hcoB1 PRO 904 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 3hcoB1 PRO 904 HD2 -0.01 0.13 0.34 -0.04 3.68 4.10 3hcoB1 PRO 904 HD3 -0.01 0.14 0.27 -0.04 3.65 4.01 3hcoB1 LEU 905 H -0.01 0.36 -0.26 -0.55 8.37 7.91 3hcoB1 LEU 905 HA -0.01 0.22 0.79 -0.75 4.35 4.59 3hcoB1 LEU 905 HB2 -0.02 0.00 0.17 -0.04 1.64 1.75 3hcoB1 LEU 905 HB3 -0.02 -0.05 0.17 -0.04 1.64 1.70 3hcoB1 LEU 905 HG -0.02 -0.06 -0.31 -0.04 1.64 1.22 3hcoB1 LEU 905 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3hcoB1 LEU 905 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 3hcoB1 CYS 906 H -0.01 0.37 -0.28 -0.55 8.50 8.03 3hcoB1 CYS 906 HA -0.01 -0.06 0.53 -0.75 4.58 4.29 3hcoB1 CYS 906 HB2 -0.00 -0.10 0.15 -0.04 2.97 2.98 3hcoB1 CYS 906 HB3 -0.01 0.16 0.06 -0.04 2.97 3.14 3hcoB1 VAL 907 H -0.02 0.08 0.17 -0.55 8.24 7.92 3hcoB1 VAL 907 HA -0.01 0.25 0.79 -0.75 4.13 4.41 3hcoB1 VAL 907 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 3hcoB1 VAL 907 HG13 -0.01 0.08 -0.16 -0.04 0.97 0.83 3hcoB1 VAL 907 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 3hcoB1 ASN 908 H -0.01 0.07 -0.07 -0.55 8.53 7.97 3hcoB1 ASN 908 HA -0.00 0.29 0.89 -0.75 4.76 5.18 3hcoB1 ASN 908 HB2 -0.01 0.09 0.02 -0.04 2.88 2.93 3hcoB1 ASN 908 HB3 -0.01 -0.07 0.19 -0.04 2.79 2.86 3hcoB1 ASN 908 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.93 3hcoB1 ASN 908 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 3hcoB1 PRO 909 HA -0.01 0.10 0.25 -0.51 4.44 4.27 3hcoB1 PRO 909 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.25 3hcoB1 PRO 909 HB3 -0.00 0.08 0.06 -0.04 2.02 2.11 3hcoB1 PRO 909 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 3hcoB1 PRO 909 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 3hcoB1 PRO 909 HD2 0.00 0.07 0.23 -0.04 3.68 3.93 3hcoB1 PRO 909 HD3 -0.00 0.30 0.12 -0.04 3.65 4.02 3hcoB1 VAL 910 H -0.01 0.08 -0.46 -0.55 8.24 7.30 3hcoB1 VAL 910 HA -0.09 0.14 0.50 -0.75 4.13 3.93 3hcoB1 VAL 910 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 3hcoB1 VAL 910 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 3hcoB1 VAL 910 HG23 0.06 0.02 -0.03 -0.04 0.95 0.96 3hcoB1 CYS 911 H -0.02 0.33 -0.17 -0.55 8.50 8.09 3hcoB1 CYS 911 HA -0.01 0.02 0.29 -0.75 4.58 4.13 3hcoB1 CYS 911 HB2 -0.00 0.08 0.13 -0.04 2.97 3.13 3hcoB1 CYS 911 HB3 0.02 0.02 0.05 -0.04 2.97 3.02 3hcoB1 ARG 912 H -0.04 0.20 -0.19 -0.55 8.46 7.88 3hcoB1 ARG 912 HA -0.02 0.09 0.42 -0.75 4.34 4.07 3hcoB1 ARG 912 HB2 -0.02 0.04 0.05 -0.04 1.90 1.92 3hcoB1 ARG 912 HB3 -0.02 -0.00 0.06 -0.04 1.80 1.80 3hcoB1 ARG 912 HG2 -0.03 0.00 0.04 -0.04 1.67 1.64 3hcoB1 ARG 912 HG3 -0.05 0.04 -0.07 -0.04 1.67 1.55 3hcoB1 ARG 912 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3hcoB1 ARG 912 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.15 3hcoB1 GLU 913 H -0.16 0.24 -0.26 -0.55 8.60 7.87 3hcoB1 GLU 913 HA -0.18 0.05 0.40 -0.75 4.29 3.80 3hcoB1 GLU 913 HB2 -0.77 0.07 0.15 -0.04 2.09 1.50 3hcoB1 GLU 913 HB3 -0.97 0.00 0.01 -0.04 1.99 0.99 3hcoB1 GLU 913 HG2 -0.13 0.25 0.14 -0.04 2.34 2.55 3hcoB1 GLU 913 HG3 -0.09 -0.03 0.00 -0.04 2.34 2.18 3hcoB1 THR 914 H -0.27 0.56 -0.13 -0.55 8.28 7.90 3hcoB1 THR 914 HA -0.11 0.03 0.42 -0.75 4.39 3.98 3hcoB1 THR 914 HB 0.02 0.11 0.09 -0.04 4.32 4.50 3hcoB1 THR 914 HG23 0.25 -0.02 -0.26 -0.04 1.22 1.15 3hcoB1 LYS 915 H 0.03 0.51 -0.10 -0.55 8.42 8.30 3hcoB1 LYS 915 HA 0.19 -0.03 0.39 -0.75 4.32 4.12 3hcoB1 LYS 915 HB2 0.05 0.02 0.07 -0.04 1.87 1.96 3hcoB1 LYS 915 HB3 0.03 0.08 0.17 -0.04 1.79 2.03 3hcoB1 LYS 915 HG2 0.07 -0.10 -0.17 -0.04 1.46 1.21 3hcoB1 LYS 915 HG3 0.03 0.13 -0.06 -0.04 1.46 1.52 3hcoB1 LYS 915 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 3hcoB1 LYS 915 HD3 0.02 0.04 -0.08 -0.04 1.68 1.62 3hcoB1 LYS 915 HE2 0.05 -0.07 -0.20 -0.04 2.99 2.73 3hcoB1 LYS 915 HE3 0.02 0.03 -0.04 -0.04 2.99 2.97 3hcoB1 SER 916 H 0.02 0.59 -0.09 -0.55 8.46 8.44 3hcoB1 SER 916 HA 0.05 -0.00 0.35 -0.75 4.49 4.13 3hcoB1 SER 916 HB2 0.02 0.06 0.02 -0.04 3.95 4.01 3hcoB1 SER 916 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 3hcoB1 PHE 917 H 0.14 0.46 -0.27 -0.55 8.34 8.12 3hcoB1 PHE 917 HA -0.08 0.00 0.41 -0.75 4.62 4.20 3hcoB1 PHE 917 HB2 0.01 0.01 0.12 -0.04 3.15 3.24 3hcoB1 PHE 917 HB3 -0.18 0.20 0.21 -0.04 3.06 3.24 3hcoB1 PHE 917 HD2 -0.90 0.01 -0.08 -0.04 7.28 6.28 3hcoB1 PHE 917 HE2 -0.86 -0.01 -0.04 -0.04 7.38 6.43 3hcoB1 PHE 917 HZ -0.87 -0.02 -0.04 -0.04 7.32 6.36 3hcoB1 PHE 918 H 0.24 0.43 -0.13 -0.55 8.34 8.33 3hcoB1 PHE 918 HA -0.01 0.10 0.51 -0.75 4.62 4.47 3hcoB1 PHE 918 HB2 0.12 0.05 0.10 -0.04 3.15 3.39 3hcoB1 PHE 918 HB3 0.12 0.04 -0.07 -0.04 3.06 3.11 3hcoB1 PHE 918 HD2 0.21 0.15 -0.10 -0.04 7.28 7.50 3hcoB1 PHE 918 HE2 0.23 -0.01 -0.08 -0.04 7.38 7.48 3hcoB1 PHE 918 HZ -0.03 -0.07 -0.03 -0.04 7.32 7.15 3hcoB1 THR 919 H 0.14 0.54 0.01 -0.55 8.28 8.42 3hcoB1 THR 919 HA 0.10 -0.01 0.31 -0.75 4.39 4.03 3hcoB1 THR 919 HB 0.04 -0.04 0.04 -0.04 4.32 4.33 3hcoB1 THR 919 HG23 0.08 0.04 -0.05 -0.04 1.22 1.25 3hcoB1 SER 920 H -0.02 0.42 -0.40 -0.55 8.46 7.92 3hcoB1 SER 920 HA -0.02 0.06 0.53 -0.75 4.49 4.31 3hcoB1 SER 920 HB2 -0.08 0.05 0.01 -0.04 3.95 3.89 3hcoB1 SER 920 HB3 -0.03 -0.11 0.10 -0.04 3.93 3.84 3hcoB1 GLN 921 H -0.06 0.29 -0.37 -0.55 8.47 7.79 3hcoB1 GLN 921 HA -0.15 -0.08 0.35 -0.75 4.36 3.73 3hcoB1 GLN 921 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 3hcoB1 GLN 921 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 3hcoB1 GLN 921 HG2 -0.28 0.20 0.25 -0.04 2.40 2.53 3hcoB1 GLN 921 HG3 0.03 0.03 0.10 -0.04 2.39 2.51 3hcoB1 GLN 921 HE21 -1.13 -0.10 0.04 -0.04 6.97 5.75 3hcoB1 GLN 921 HE22 -1.57 0.28 -0.01 -0.04 7.69 6.35 3hcoB1 GLN 922 H -0.05 0.03 0.20 -0.55 8.47 8.10 3hcoB1 GLN 922 HA -0.02 0.02 0.47 -0.75 4.36 4.08 3hcoB1 GLN 922 HB2 -0.03 0.00 0.15 -0.04 2.15 2.23 3hcoB1 GLN 922 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.07 3hcoB1 GLN 922 HG2 -0.02 0.02 -0.13 -0.04 2.40 2.23 3hcoB1 GLN 922 HG3 -0.02 -0.05 0.08 -0.04 2.39 2.36 3hcoB1 GLN 922 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 3hcoB1 GLN 922 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 3hcoB1 LEU 923 H -0.01 0.08 0.11 -0.55 8.37 8.00 3hcoB1 LEU 923 HA -0.01 -0.03 0.20 -0.75 4.35 3.75 3hcoB1 LEU 923 HB2 -0.01 0.38 0.04 -0.04 1.64 2.01 3hcoB1 LEU 923 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 3hcoB1 LEU 923 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 3hcoB1 LEU 923 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3hcoB1 LEU 923 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80