============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 3 0.840 23.544 24.591 25.787 -99.200 -91.000 HIS 8 0.900 29.190 29.437 27.065 -99.200 -91.000 PHE 21 1.000 28.434 14.085 44.448 -99.200 -91.000 PHE 24 1.000 30.229 2.368 48.533 -99.200 -91.000 TYR 26 0.840 25.676 13.159 48.658 -99.200 -91.000 PHE 49 1.000 34.363 7.523 32.226 -99.200 -91.000 TYR 53 0.840 36.293 7.572 26.291 -99.200 -91.000 PHE 63 1.000 23.885 11.706 26.605 -99.200 -91.000 TYR 71 0.840 15.022 9.226 33.135 -99.200 -91.000 TYR 76 0.840 12.095 4.002 42.289 -99.200 -91.000 HIS 77 0.900 10.506 2.849 37.811 -99.200 -91.000 TRP 79 1.040 17.421 14.221 36.514 -99.200 -91.000 TRP6 79 1.020 19.096 13.026 35.295 -99.200 -91.000 HIS 81 0.900 15.556 4.707 39.683 -99.200 -91.000 PHE 83 1.000 22.286 13.209 40.753 -99.200 -91.000 HIS 87 0.900 26.194 9.727 44.501 -99.200 -91.000 PHE 88 1.000 25.635 1.900 44.818 -99.200 -91.000 TYR 90 0.840 32.039 10.101 41.478 -99.200 -91.000 TYR 93 0.840 36.241 5.837 38.204 -99.200 -91.000 TYR 101 0.840 38.234 -5.033 40.614 -99.200 -91.000 PHE 108 1.000 31.562 7.573 27.826 -99.200 -91.000 PHE 111 1.000 27.972 8.720 35.135 -99.200 -91.000 HIS 117 0.900 18.224 2.959 35.120 -99.200 -91.000 HIS 121 0.900 8.995 2.965 34.281 -99.200 -91.000 PHE 128 1.000 -0.864 -0.803 31.981 -99.200 -91.000 TYR 140 0.840 11.150 -2.462 21.330 -99.200 -91.000 HIS 147 0.900 10.000 3.507 24.682 -99.200 -91.000 HIS 148 0.900 13.066 2.247 30.178 -99.200 -91.000 PHE 149 1.000 19.977 0.116 22.606 -99.200 -91.000 HIS 159 0.900 22.791 19.329 14.222 -99.200 -91.000 PHE 164 1.000 28.110 6.782 23.601 -99.200 -91.000 HIS 166 0.900 33.834 10.437 22.386 -99.200 -91.000 PHE 167 1.000 33.681 5.830 22.279 -99.200 -91.000 TYR 172 0.840 27.809 5.206 17.326 -99.200 -91.000 HIS 190 0.900 19.997 -10.276 31.942 -99.200 -91.000 HIS 191 0.900 20.058 -10.251 39.975 -99.200 -91.000 PHE 195 1.000 21.517 -15.096 43.104 -99.200 -91.000 TYR 206 0.840 36.213 -9.140 36.851 -99.200 -91.000 HIS 213 0.900 34.781 -14.595 35.663 -99.200 -91.000 HIS 214 0.900 36.224 -7.557 31.287 -99.200 -91.000 TRP 234 1.040 13.123 3.889 58.675 -99.200 -91.000 TRP6 234 1.020 12.253 1.873 57.761 -99.200 -91.000 TYR 245 0.840 5.240 -1.283 47.814 -99.200 -91.000 PHE 248 1.000 5.665 -1.757 42.321 -99.200 -91.000 PHE 249 1.000 -0.225 0.096 46.630 -99.200 -91.000 TYR 272 0.840 0.764 -6.118 56.345 -99.200 -91.000 PHE 280 1.000 13.130 -5.446 45.633 -99.200 -91.000 HIS 283 0.900 12.452 -14.224 49.472 -99.200 -91.000 TYR 289 0.840 22.935 -3.727 47.043 -99.200 -91.000 PHE 296 1.000 34.067 -5.469 42.791 -99.200 -91.000 TYR 303 0.840 24.645 -8.950 53.453 -99.200 -91.000 HIS 312 0.900 13.906 1.040 61.221 -99.200 -91.000 TRP 313 1.040 11.328 -1.989 55.127 -99.200 -91.000 TRP6 313 1.020 9.366 -0.650 54.838 -99.200 -91.000 HIS 318 0.900 5.227 -2.193 65.920 -99.200 -91.000 PHE 320 1.000 2.843 -0.497 56.949 -99.200 -91.000 PHE 333 1.000 -10.073 3.416 60.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ituB1 ASP 580 HA 0.04 0.05 0.19 -0.75 4.63 4.16 3ituB1 ASP 580 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 3ituB1 ASP 580 HB3 0.02 -0.08 0.05 -0.04 2.70 2.64 3ituB1 GLU 581 H 0.03 0.17 0.10 -0.55 8.60 8.35 3ituB1 GLU 581 HA 0.01 0.10 0.66 -0.75 4.29 4.31 3ituB1 GLU 581 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 3ituB1 GLU 581 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 3ituB1 GLU 581 HG2 0.01 -0.00 -0.21 -0.04 2.34 2.09 3ituB1 GLU 581 HG3 -0.01 0.02 0.06 -0.04 2.34 2.38 3ituB1 TYR 582 H 0.15 0.20 -0.04 -0.55 8.29 8.05 3ituB1 TYR 582 HA -0.01 0.08 0.36 -0.75 4.56 4.24 3ituB1 TYR 582 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 3ituB1 TYR 582 HB3 0.00 0.08 0.06 -0.04 2.98 3.08 3ituB1 TYR 582 HD2 0.01 0.01 -0.14 -0.04 7.15 6.99 3ituB1 TYR 582 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 3ituB1 THR 583 H 0.09 0.22 -0.31 -0.55 8.28 7.74 3ituB1 THR 583 HA -0.05 0.04 0.30 -0.75 4.39 3.92 3ituB1 THR 583 HB 0.03 0.11 0.10 -0.04 4.32 4.52 3ituB1 THR 583 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 3ituB1 LYS 584 H -0.01 0.49 -0.19 -0.55 8.42 8.15 3ituB1 LYS 584 HA -0.00 0.01 0.46 -0.75 4.32 4.03 3ituB1 LYS 584 HB2 -0.01 0.07 0.13 -0.04 1.87 2.01 3ituB1 LYS 584 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 3ituB1 LYS 584 HG2 -0.00 -0.07 -0.01 -0.04 1.46 1.33 3ituB1 LYS 584 HG3 -0.00 0.11 0.07 -0.04 1.46 1.60 3ituB1 LYS 584 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3ituB1 LYS 584 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.62 3ituB1 LYS 584 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3ituB1 LYS 584 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 3ituB1 LEU 585 H -0.07 0.44 -0.29 -0.55 8.37 7.90 3ituB1 LEU 585 HA -0.05 0.00 0.15 -0.75 4.35 3.70 3ituB1 LEU 585 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 3ituB1 LEU 585 HB3 -0.07 0.03 0.07 -0.04 1.64 1.64 3ituB1 LEU 585 HG -0.00 0.01 -0.12 -0.04 1.64 1.48 3ituB1 LEU 585 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 3ituB1 LEU 585 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 3ituB1 LEU 586 H -0.30 0.48 -0.29 -0.55 8.37 7.71 3ituB1 LEU 586 HA -0.25 -0.01 0.38 -0.75 4.35 3.72 3ituB1 LEU 586 HB2 -0.76 -0.06 0.04 -0.04 1.64 0.81 3ituB1 LEU 586 HB3 -0.60 0.07 0.11 -0.04 1.64 1.19 3ituB1 LEU 586 HG -0.95 0.03 -0.22 -0.04 1.64 0.47 3ituB1 LEU 586 HD13 -0.21 0.00 -0.15 -0.04 0.93 0.52 3ituB1 LEU 586 HD23 -0.29 -0.03 -0.03 -0.04 0.89 0.51 3ituB1 HIS 587 H -0.06 0.46 -0.02 -0.55 8.41 8.24 3ituB1 HIS 587 HA -0.07 0.09 0.25 -0.75 4.63 4.15 3ituB1 HIS 587 HB2 -0.07 0.11 0.09 -0.04 3.26 3.35 3ituB1 HIS 587 HB3 -0.05 -0.07 0.03 -0.04 3.20 3.06 3ituB1 HIS 587 HD2 -0.15 0.12 0.11 -0.04 6.97 7.00 3ituB1 HIS 587 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 3ituB1 ASP 588 H -0.01 0.36 -0.06 -0.55 8.40 8.14 3ituB1 ASP 588 HA 0.00 0.00 0.71 -0.75 4.63 4.59 3ituB1 ASP 588 HB2 -0.02 0.23 0.06 -0.04 2.71 2.94 3ituB1 ASP 588 HB3 -0.02 -0.02 0.09 -0.04 2.70 2.72 3ituB1 GLY 589 H -0.02 0.01 0.09 -0.55 8.43 7.97 3ituB1 GLY 589 HA2 -0.03 0.13 0.60 -0.51 4.01 4.19 3ituB1 GLY 589 HA3 -0.03 -0.03 0.27 -0.51 4.01 3.71 3ituB1 ILE 590 H -0.03 0.10 0.08 -0.55 8.25 7.84 3ituB1 ILE 590 HA -0.03 0.08 0.59 -0.75 4.18 4.06 3ituB1 ILE 590 HB -0.04 -0.06 0.11 -0.04 1.89 1.86 3ituB1 ILE 590 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.44 3ituB1 ILE 590 HG13 -0.03 0.08 0.01 -0.04 1.21 1.22 3ituB1 ILE 590 HG23 -0.04 0.04 -0.30 -0.04 0.93 0.59 3ituB1 ILE 590 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.81 3ituB1 GLN 591 H -0.04 0.13 0.06 -0.55 8.47 8.07 3ituB1 GLN 591 HA -0.05 0.05 0.24 -0.75 4.36 3.85 3ituB1 GLN 591 HB2 -0.05 0.02 0.02 -0.04 2.15 2.10 3ituB1 GLN 591 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.88 3ituB1 GLN 591 HG2 -0.11 0.12 -0.39 -0.04 2.40 1.98 3ituB1 GLN 591 HG3 -0.07 -0.02 -0.09 -0.04 2.39 2.17 3ituB1 GLN 591 HE21 -0.05 0.01 -0.10 -0.04 6.97 6.79 3ituB1 GLN 591 HE22 -0.05 -0.03 -0.11 -0.04 7.69 7.46 3ituB1 PRO 592 HA -0.06 0.11 0.48 -0.51 4.44 4.47 3ituB1 PRO 592 HB2 -0.05 -0.14 -0.03 -0.04 2.28 2.02 3ituB1 PRO 592 HB3 -0.04 0.04 0.08 -0.04 2.02 2.05 3ituB1 PRO 592 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 3ituB1 PRO 592 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 3ituB1 PRO 592 HD2 -0.05 0.06 0.14 -0.04 3.68 3.79 3ituB1 PRO 592 HD3 -0.04 0.18 0.13 -0.04 3.65 3.88 3ituB1 VAL 593 H -0.07 0.17 0.17 -0.55 8.24 7.97 3ituB1 VAL 593 HA -0.28 0.10 0.18 -0.75 4.13 3.38 3ituB1 VAL 593 HB -0.11 0.15 0.03 -0.04 2.12 2.15 3ituB1 VAL 593 HG13 0.07 0.00 0.04 -0.04 0.97 1.05 3ituB1 VAL 593 HG23 -0.18 0.00 -0.09 -0.04 0.95 0.63 3ituB1 ALA 594 H -0.04 0.06 -0.20 -0.55 8.40 7.67 3ituB1 ALA 594 HA -0.01 0.10 0.27 -0.75 4.34 3.95 3ituB1 ALA 594 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3ituB1 ALA 595 H -0.08 0.31 -0.51 -0.55 8.40 7.57 3ituB1 ALA 595 HA -0.04 0.06 0.52 -0.75 4.34 4.13 3ituB1 ALA 595 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 3ituB1 ILE 596 H -0.21 0.44 -0.27 -0.55 8.25 7.67 3ituB1 ILE 596 HA -0.13 0.03 0.47 -0.75 4.18 3.80 3ituB1 ILE 596 HB -0.75 0.08 0.11 -0.04 1.89 1.29 3ituB1 ILE 596 HG12 -0.25 -0.05 -0.05 -0.04 1.49 1.10 3ituB1 ILE 596 HG13 -0.33 0.07 -0.05 -0.04 1.21 0.87 3ituB1 ILE 596 HG23 -0.23 -0.03 -0.11 -0.04 0.93 0.52 3ituB1 ILE 596 HD13 -0.71 -0.01 -0.02 -0.04 0.88 0.10 3ituB1 ASP 597 H -0.09 0.38 -0.12 -0.55 8.40 8.02 3ituB1 ASP 597 HA 0.03 0.11 0.35 -0.75 4.63 4.37 3ituB1 ASP 597 HB2 0.14 0.22 -0.12 -0.04 2.71 2.91 3ituB1 ASP 597 HB3 -0.03 -0.08 -0.11 -0.04 2.70 2.44 3ituB1 SER 598 H 0.05 0.18 0.11 -0.55 8.46 8.24 3ituB1 SER 598 HA 0.02 0.20 0.38 -0.75 4.49 4.34 3ituB1 SER 598 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 3ituB1 SER 598 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 3ituB1 ASN 599 H 0.07 0.04 -0.38 -0.55 8.53 7.71 3ituB1 ASN 599 HA 0.06 0.19 0.43 -0.75 4.76 4.67 3ituB1 ASN 599 HB2 0.13 -0.01 -0.03 -0.04 2.88 2.93 3ituB1 ASN 599 HB3 0.27 0.02 -0.06 -0.04 2.79 2.99 3ituB1 ASN 599 HD21 0.12 -0.02 -0.19 -0.04 7.03 6.90 3ituB1 ASN 599 HD22 0.19 0.03 -0.18 -0.04 7.74 7.74 3ituB1 PHE 600 H 0.05 0.50 -0.44 -0.55 8.34 7.89 3ituB1 PHE 600 HA -1.04 -0.00 -0.06 -0.75 4.62 2.77 3ituB1 PHE 600 HB2 -0.27 -0.01 0.06 -0.04 3.15 2.89 3ituB1 PHE 600 HB3 -0.09 0.03 -0.01 -0.04 3.06 2.95 3ituB1 PHE 600 HD2 -0.22 -0.03 -0.18 -0.04 7.28 6.81 3ituB1 PHE 600 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 3ituB1 PHE 600 HZ 0.27 -0.00 -0.05 -0.04 7.32 7.49 3ituB1 ALA 601 H 0.07 0.09 -0.27 -0.55 8.40 7.74 3ituB1 ALA 601 HA -0.06 0.24 0.73 -0.75 4.34 4.50 3ituB1 ALA 601 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 3ituB1 SER 602 H -0.01 0.53 -0.15 -0.55 8.46 8.29 3ituB1 SER 602 HA -0.17 0.14 0.60 -0.75 4.49 4.30 3ituB1 SER 602 HB2 0.01 0.04 0.03 -0.04 3.95 3.99 3ituB1 SER 602 HB3 0.07 0.19 0.14 -0.04 3.93 4.28 3ituB1 PHE 603 H -0.16 0.18 0.15 -0.55 8.34 7.97 3ituB1 PHE 603 HA 0.04 0.16 0.52 -0.75 4.62 4.59 3ituB1 PHE 603 HB2 0.01 -0.05 0.06 -0.04 3.15 3.14 3ituB1 PHE 603 HB3 0.05 0.07 0.05 -0.04 3.06 3.19 3ituB1 PHE 603 HD2 -0.05 0.01 0.03 -0.04 7.28 7.24 3ituB1 PHE 603 HE2 -0.39 0.05 -0.12 -0.04 7.38 6.88 3ituB1 PHE 603 HZ -0.26 -0.01 -0.12 -0.04 7.32 6.88 3ituB1 THR 604 H 0.15 -0.06 -0.50 -0.55 8.28 7.32 3ituB1 THR 604 HA 0.12 0.23 0.70 -0.75 4.39 4.68 3ituB1 THR 604 HB 0.08 -0.03 0.05 -0.04 4.32 4.38 3ituB1 THR 604 HG23 0.09 -0.00 -0.06 -0.04 1.22 1.21 3ituB1 TYR 605 H 0.24 0.44 -0.26 -0.55 8.29 8.16 3ituB1 TYR 605 HA 0.03 -0.06 0.34 -0.75 4.56 4.12 3ituB1 TYR 605 HB2 0.04 0.19 -0.06 -0.04 3.06 3.19 3ituB1 TYR 605 HB3 0.06 0.20 0.00 -0.04 2.98 3.20 3ituB1 TYR 605 HD2 -0.27 0.00 -0.21 -0.04 7.15 6.63 3ituB1 TYR 605 HE2 -0.11 -0.02 -0.14 -0.04 6.85 6.54 3ituB1 THR 606 H -0.51 0.11 0.10 -0.55 8.28 7.43 3ituB1 THR 606 HA -0.20 0.29 0.85 -0.75 4.39 4.58 3ituB1 THR 606 HB -0.17 -0.08 0.06 -0.04 4.32 4.08 3ituB1 THR 606 HG23 -0.09 0.04 -0.02 -0.04 1.22 1.11 3ituB1 PRO 607 HA -0.18 0.09 0.42 -0.51 4.44 4.26 3ituB1 PRO 607 HB2 -0.11 0.03 -0.11 -0.04 2.28 2.05 3ituB1 PRO 607 HB3 -0.65 0.07 0.03 -0.04 2.02 1.42 3ituB1 PRO 607 HG2 -0.11 -0.04 0.05 -0.04 2.03 1.89 3ituB1 PRO 607 HG3 -0.03 0.15 0.04 -0.04 2.03 2.16 3ituB1 PRO 607 HD2 -0.09 0.09 0.18 -0.04 3.68 3.82 3ituB1 PRO 607 HD3 -0.10 0.31 -0.08 -0.04 3.65 3.74 3ituB1 ARG 608 H -0.12 0.09 -0.32 -0.55 8.46 7.55 3ituB1 ARG 608 HA -0.00 0.16 0.51 -0.75 4.34 4.25 3ituB1 ARG 608 HB2 -0.09 -0.05 -0.01 -0.04 1.90 1.71 3ituB1 ARG 608 HB3 -0.06 0.02 0.04 -0.04 1.80 1.76 3ituB1 ARG 608 HG2 -0.07 0.04 -0.02 -0.04 1.67 1.58 3ituB1 ARG 608 HG3 -0.07 -0.04 -0.02 -0.04 1.67 1.50 3ituB1 ARG 608 HD2 -0.07 -0.03 -0.00 -0.04 3.22 3.08 3ituB1 ARG 608 HD3 -0.07 0.00 -0.02 -0.04 3.22 3.10 3ituB1 SER 609 H -0.17 0.41 -0.42 -0.55 8.46 7.74 3ituB1 SER 609 HA -0.05 0.02 0.48 -0.75 4.49 4.18 3ituB1 SER 609 HB2 -0.23 0.23 0.08 -0.04 3.95 3.99 3ituB1 SER 609 HB3 -0.04 -0.06 -0.05 -0.04 3.93 3.74 3ituB1 LEU 610 H 0.04 0.35 -0.32 -0.55 8.37 7.90 3ituB1 LEU 610 HA 0.08 0.04 0.39 -0.75 4.35 4.12 3ituB1 LEU 610 HB2 0.31 -0.05 0.05 -0.04 1.64 1.91 3ituB1 LEU 610 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 3ituB1 LEU 610 HG 0.00 0.09 -0.15 -0.04 1.64 1.55 3ituB1 LEU 610 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 3ituB1 LEU 610 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.78 3ituB1 PRO 611 HA -0.01 0.08 0.46 -0.51 4.44 4.45 3ituB1 PRO 611 HB2 -0.01 -0.10 0.03 -0.04 2.28 2.17 3ituB1 PRO 611 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3ituB1 PRO 611 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 3ituB1 PRO 611 HG3 0.00 0.12 0.11 -0.04 2.03 2.23 3ituB1 PRO 611 HD2 0.02 0.03 0.18 -0.04 3.68 3.87 3ituB1 PRO 611 HD3 0.03 0.23 0.28 -0.04 3.65 4.16 3ituB1 GLU 612 H -0.01 0.17 0.19 -0.55 8.60 8.40 3ituB1 GLU 612 HA -0.03 0.16 0.33 -0.75 4.29 3.99 3ituB1 GLU 612 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 3ituB1 GLU 612 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 3ituB1 GLU 612 HG2 0.09 -0.00 -0.11 -0.04 2.34 2.28 3ituB1 GLU 612 HG3 0.24 -0.02 0.08 -0.04 2.34 2.61 3ituB1 ASP 613 H -0.01 0.08 -0.15 -0.55 8.40 7.78 3ituB1 ASP 613 HA -0.01 0.09 0.38 -0.75 4.63 4.33 3ituB1 ASP 613 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 3ituB1 ASP 613 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 3ituB1 ASP 614 H -0.04 0.46 -0.58 -0.55 8.40 7.69 3ituB1 ASP 614 HA -0.02 0.12 0.73 -0.75 4.63 4.71 3ituB1 ASP 614 HB2 -0.03 0.21 -0.02 -0.04 2.71 2.84 3ituB1 ASP 614 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.70 3ituB1 THR 615 H -0.06 0.47 -0.15 -0.55 8.28 8.00 3ituB1 THR 615 HA -0.42 0.10 0.19 -0.75 4.39 3.51 3ituB1 THR 615 HB -0.78 -0.03 -0.02 -0.04 4.32 3.45 3ituB1 THR 615 HG23 -0.68 0.03 -0.05 -0.04 1.22 0.48 3ituB1 SER 616 H 0.04 0.19 -0.09 -0.55 8.46 8.06 3ituB1 SER 616 HA 0.21 0.09 0.49 -0.75 4.49 4.53 3ituB1 SER 616 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.91 3ituB1 SER 616 HB3 0.01 0.03 -0.05 -0.04 3.93 3.89 3ituB1 MET 617 H 0.03 0.13 -0.34 -0.55 8.47 7.74 3ituB1 MET 617 HA 0.04 0.07 0.50 -0.75 4.52 4.38 3ituB1 MET 617 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.15 3ituB1 MET 617 HB3 -0.01 0.16 0.04 -0.04 2.03 2.18 3ituB1 MET 617 HG2 -0.02 0.04 -0.00 -0.04 2.63 2.60 3ituB1 MET 617 HG3 -0.03 -0.01 -0.10 -0.04 2.56 2.38 3ituB1 MET 617 HE3 -0.03 0.09 -0.06 -0.04 2.10 2.06 3ituB1 ALA 618 H 0.07 0.42 -0.20 -0.55 8.40 8.14 3ituB1 ALA 618 HA 0.01 0.00 0.37 -0.75 4.34 3.97 3ituB1 ALA 618 HB3 0.34 0.03 0.06 -0.04 1.41 1.80 3ituB1 ILE 619 H 0.33 0.56 -0.21 -0.55 8.25 8.38 3ituB1 ILE 619 HA 0.47 0.01 0.38 -0.75 4.18 4.29 3ituB1 ILE 619 HB 0.33 0.22 0.21 -0.04 1.89 2.61 3ituB1 ILE 619 HG12 0.70 0.15 0.03 -0.04 1.49 2.33 3ituB1 ILE 619 HG13 0.69 -0.01 0.00 -0.04 1.21 1.85 3ituB1 ILE 619 HG23 0.50 -0.02 -0.09 -0.04 0.93 1.28 3ituB1 ILE 619 HD13 0.48 -0.01 -0.03 -0.04 0.88 1.28 3ituB1 LEU 620 H 0.15 0.46 -0.18 -0.55 8.37 8.25 3ituB1 LEU 620 HA 0.10 -0.05 0.26 -0.75 4.35 3.90 3ituB1 LEU 620 HB2 0.04 0.17 0.15 -0.04 1.64 1.95 3ituB1 LEU 620 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 3ituB1 LEU 620 HG 0.10 0.14 0.04 -0.04 1.64 1.88 3ituB1 LEU 620 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3ituB1 LEU 620 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.82 3ituB1 SER 621 H 0.02 0.61 -0.14 -0.55 8.46 8.41 3ituB1 SER 621 HA -0.07 0.03 0.47 -0.75 4.49 4.16 3ituB1 SER 621 HB2 -0.12 0.08 0.11 -0.04 3.95 3.98 3ituB1 SER 621 HB3 -0.16 -0.13 -0.06 -0.04 3.93 3.54 3ituB1 MET 622 H -0.04 0.61 -0.17 -0.55 8.47 8.33 3ituB1 MET 622 HA -0.54 0.00 0.42 -0.75 4.52 3.65 3ituB1 MET 622 HB2 -0.03 0.14 0.17 -0.04 2.15 2.39 3ituB1 MET 622 HB3 -0.44 -0.06 0.01 -0.04 2.03 1.50 3ituB1 MET 622 HG2 -0.70 -0.07 -0.01 -0.04 2.63 1.80 3ituB1 MET 622 HG3 0.06 0.24 0.04 -0.04 2.56 2.86 3ituB1 MET 622 HE3 0.37 0.02 -0.21 -0.04 2.10 2.25 3ituB1 LEU 623 H -0.09 0.65 -0.03 -0.55 8.37 8.35 3ituB1 LEU 623 HA -0.25 0.01 0.34 -0.75 4.35 3.71 3ituB1 LEU 623 HB2 0.05 0.14 0.10 -0.04 1.64 1.88 3ituB1 LEU 623 HB3 0.10 -0.18 -0.04 -0.04 1.64 1.49 3ituB1 LEU 623 HG 0.03 0.17 0.02 -0.04 1.64 1.82 3ituB1 LEU 623 HD13 0.31 -0.01 -0.12 -0.04 0.93 1.07 3ituB1 LEU 623 HD23 0.26 -0.02 -0.05 -0.04 0.89 1.04 3ituB1 GLN 624 H -0.08 0.72 -0.21 -0.55 8.47 8.35 3ituB1 GLN 624 HA -0.08 -0.13 0.52 -0.75 4.36 3.91 3ituB1 GLN 624 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 3ituB1 GLN 624 HB3 -0.07 0.18 0.19 -0.04 2.02 2.28 3ituB1 GLN 624 HG2 -0.06 -0.01 -0.15 -0.04 2.40 2.14 3ituB1 GLN 624 HG3 -0.06 -0.09 0.05 -0.04 2.39 2.25 3ituB1 GLN 624 HE21 -0.05 0.34 -0.10 -0.04 6.97 7.13 3ituB1 GLN 624 HE22 -0.05 -0.08 -0.10 -0.04 7.69 7.41 3ituB1 ASP 625 H -0.14 0.53 -0.19 -0.55 8.40 8.06 3ituB1 ASP 625 HA -0.06 0.03 0.42 -0.75 4.63 4.27 3ituB1 ASP 625 HB2 -0.04 0.01 0.17 -0.04 2.71 2.81 3ituB1 ASP 625 HB3 0.03 0.08 0.09 -0.04 2.70 2.86 3ituB1 MET 626 H -0.35 0.36 -0.28 -0.55 8.47 7.64 3ituB1 MET 626 HA -0.48 0.16 0.86 -0.75 4.52 4.30 3ituB1 MET 626 HB2 -1.08 -0.02 0.02 -0.04 2.15 1.03 3ituB1 MET 626 HB3 -1.58 -0.07 0.07 -0.04 2.03 0.41 3ituB1 MET 626 HG2 -1.05 0.00 -0.03 -0.04 2.63 1.51 3ituB1 MET 626 HG3 -0.35 0.27 0.00 -0.04 2.56 2.44 3ituB1 MET 626 HE3 -0.60 0.02 -0.18 -0.04 2.10 1.30 3ituB1 ASN 627 H -0.30 0.33 -0.31 -0.55 8.53 7.70 3ituB1 ASN 627 HA -0.17 0.07 0.34 -0.75 4.76 4.24 3ituB1 ASN 627 HB2 -0.14 0.08 -0.38 -0.04 2.88 2.40 3ituB1 ASN 627 HB3 -0.17 0.07 0.08 -0.04 2.79 2.72 3ituB1 ASN 627 HD21 -0.08 0.01 0.03 -0.04 7.03 6.95 3ituB1 ASN 627 HD22 -0.08 0.04 0.05 -0.04 7.74 7.70 3ituB1 PHE 628 H -0.27 0.43 -0.00 -0.55 8.34 7.94 3ituB1 PHE 628 HA -0.37 0.10 0.57 -0.75 4.62 4.17 3ituB1 PHE 628 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 3ituB1 PHE 628 HB3 -0.15 0.00 -0.04 -0.04 3.06 2.83 3ituB1 PHE 628 HD2 -0.08 -0.01 -0.06 -0.04 7.28 7.08 3ituB1 PHE 628 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 3ituB1 PHE 628 HZ 0.11 -0.05 -0.16 -0.04 7.32 7.18 3ituB1 ILE 629 H 0.01 0.20 -0.06 -0.55 8.25 7.85 3ituB1 ILE 629 HA -0.01 0.04 0.24 -0.75 4.18 3.70 3ituB1 ILE 629 HB -0.04 -0.00 0.02 -0.04 1.89 1.83 3ituB1 ILE 629 HG12 0.06 0.02 -0.05 -0.04 1.49 1.48 3ituB1 ILE 629 HG13 0.03 -0.06 -0.16 -0.04 1.21 0.98 3ituB1 ILE 629 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 3ituB1 ILE 629 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 3ituB1 ASN 630 H -0.11 0.02 -0.60 -0.55 8.53 7.30 3ituB1 ASN 630 HA -0.10 0.10 0.70 -0.75 4.76 4.70 3ituB1 ASN 630 HB2 -0.12 0.04 0.10 -0.04 2.88 2.86 3ituB1 ASN 630 HB3 -0.10 0.04 -0.06 -0.04 2.79 2.63 3ituB1 ASN 630 HD21 -0.06 0.02 0.00 -0.04 7.03 6.95 3ituB1 ASN 630 HD22 -0.08 0.03 0.02 -0.04 7.74 7.68 3ituB1 ASN 631 H -0.22 0.54 0.17 -0.55 8.53 8.47 3ituB1 ASN 631 HA -0.21 -0.02 0.41 -0.75 4.76 4.19 3ituB1 ASN 631 HB2 -0.76 0.02 0.14 -0.04 2.88 2.24 3ituB1 ASN 631 HB3 -0.57 -0.08 0.09 -0.04 2.79 2.19 3ituB1 ASN 631 HD21 -0.04 0.00 0.06 -0.04 7.03 7.01 3ituB1 ASN 631 HD22 -0.05 -0.07 0.03 -0.04 7.74 7.61 3ituB1 TYR 632 H -0.35 0.23 -0.91 -0.55 8.29 6.72 3ituB1 TYR 632 HA -0.22 0.19 0.95 -0.75 4.56 4.74 3ituB1 TYR 632 HB2 -0.60 0.04 -0.09 -0.04 3.06 2.36 3ituB1 TYR 632 HB3 -0.83 -0.07 0.05 -0.04 2.98 2.09 3ituB1 TYR 632 HD2 -0.49 0.08 -0.15 -0.04 7.15 6.55 3ituB1 TYR 632 HE2 -0.41 -0.03 -0.10 -0.04 6.85 6.27 3ituB1 LYS 633 H -0.14 0.42 0.12 -0.55 8.42 8.27 3ituB1 LYS 633 HA -0.10 0.04 0.43 -0.75 4.32 3.94 3ituB1 LYS 633 HB2 -0.07 0.01 0.09 -0.04 1.87 1.86 3ituB1 LYS 633 HB3 -0.05 -0.07 0.13 -0.04 1.79 1.76 3ituB1 LYS 633 HG2 -0.06 0.03 -0.30 -0.04 1.46 1.08 3ituB1 LYS 633 HG3 -0.03 -0.04 -0.10 -0.04 1.46 1.25 3ituB1 LYS 633 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 3ituB1 LYS 633 HD3 -0.06 0.07 0.04 -0.04 1.68 1.69 3ituB1 LYS 633 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 3ituB1 LYS 633 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3ituB1 ILE 634 H -0.18 0.28 -0.16 -0.55 8.25 7.65 3ituB1 ILE 634 HA -0.20 0.02 0.27 -0.75 4.18 3.52 3ituB1 ILE 634 HB -0.01 -0.08 0.01 -0.04 1.89 1.76 3ituB1 ILE 634 HG12 -0.06 -0.05 -0.16 -0.04 1.49 1.18 3ituB1 ILE 634 HG13 0.10 -0.05 -0.10 -0.04 1.21 1.12 3ituB1 ILE 634 HG23 0.07 0.03 -0.11 -0.04 0.93 0.89 3ituB1 ILE 634 HD13 -0.49 0.05 -0.16 -0.04 0.88 0.25 3ituB1 ASP 635 H 0.01 0.08 0.21 -0.55 8.40 8.15 3ituB1 ASP 635 HA -0.01 0.08 0.41 -0.75 4.63 4.36 3ituB1 ASP 635 HB2 0.02 0.11 0.17 -0.04 2.71 2.97 3ituB1 ASP 635 HB3 0.03 -0.08 0.14 -0.04 2.70 2.76 3ituB1 CYS 636 H -0.02 0.17 0.20 -0.55 8.50 8.30 3ituB1 CYS 636 HA 0.00 0.08 0.50 -0.75 4.58 4.41 3ituB1 CYS 636 HB2 -0.06 0.01 0.16 -0.04 2.97 3.04 3ituB1 CYS 636 HB3 -0.07 0.10 0.07 -0.04 2.97 3.03 3ituB1 PRO 637 HA 0.07 0.10 0.43 -0.51 4.44 4.53 3ituB1 PRO 637 HB2 0.05 0.04 -0.00 -0.04 2.28 2.33 3ituB1 PRO 637 HB3 0.14 0.06 0.07 -0.04 2.02 2.25 3ituB1 PRO 637 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 3ituB1 PRO 637 HG3 -0.03 0.09 0.05 -0.04 2.03 2.10 3ituB1 PRO 637 HD2 0.00 0.03 0.06 -0.04 3.68 3.73 3ituB1 PRO 637 HD3 -0.03 0.13 0.18 -0.04 3.65 3.88 3ituB1 THR 638 H 0.04 0.07 -0.68 -0.55 8.28 7.17 3ituB1 THR 638 HA 0.05 0.35 0.17 -0.75 4.39 4.21 3ituB1 THR 638 HB 0.04 0.08 0.01 -0.04 4.32 4.42 3ituB1 THR 638 HG23 0.04 0.02 -0.50 -0.04 1.22 0.73 3ituB1 LEU 639 H 0.07 0.51 -0.12 -0.55 8.37 8.28 3ituB1 LEU 639 HA 0.14 -0.01 0.32 -0.75 4.35 4.05 3ituB1 LEU 639 HB2 0.08 0.02 0.00 -0.04 1.64 1.70 3ituB1 LEU 639 HB3 0.07 0.09 0.09 -0.04 1.64 1.85 3ituB1 LEU 639 HG 0.16 0.01 -0.18 -0.04 1.64 1.58 3ituB1 LEU 639 HD13 0.23 -0.02 0.00 -0.04 0.93 1.10 3ituB1 LEU 639 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.89 3ituB1 ALA 640 H 0.09 0.70 -0.13 -0.55 8.40 8.51 3ituB1 ALA 640 HA 0.11 -0.01 0.39 -0.75 4.34 4.07 3ituB1 ALA 640 HB3 0.07 0.01 -0.01 -0.04 1.41 1.44 3ituB1 ARG 641 H 0.20 0.68 -0.11 -0.55 8.46 8.68 3ituB1 ARG 641 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 3ituB1 ARG 641 HB2 0.06 0.27 0.16 -0.04 1.90 2.35 3ituB1 ARG 641 HB3 -0.03 -0.06 -0.12 -0.04 1.80 1.55 3ituB1 ARG 641 HG2 -0.38 -0.13 0.02 -0.04 1.67 1.15 3ituB1 ARG 641 HG3 0.10 0.16 0.08 -0.04 1.67 1.96 3ituB1 ARG 641 HD2 -0.13 0.00 -0.05 -0.04 3.22 3.00 3ituB1 ARG 641 HD3 -0.22 -0.09 -0.02 -0.04 3.22 2.85 3ituB1 PHE 642 H 0.22 0.64 -0.14 -0.55 8.34 8.51 3ituB1 PHE 642 HA -0.03 0.03 0.44 -0.75 4.62 4.30 3ituB1 PHE 642 HB2 -0.01 0.12 0.15 -0.04 3.15 3.37 3ituB1 PHE 642 HB3 0.04 0.06 0.20 -0.04 3.06 3.32 3ituB1 PHE 642 HD2 -0.00 0.10 -0.07 -0.04 7.28 7.27 3ituB1 PHE 642 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 3ituB1 PHE 642 HZ -0.05 0.02 -0.05 -0.04 7.32 7.20 3ituB1 CYS 643 H 0.20 0.66 -0.11 -0.55 8.50 8.70 3ituB1 CYS 643 HA -0.04 -0.02 0.34 -0.75 4.58 4.11 3ituB1 CYS 643 HB2 0.09 0.18 0.16 -0.04 2.97 3.36 3ituB1 CYS 643 HB3 0.05 -0.10 0.02 -0.04 2.97 2.90 3ituB1 LEU 644 H -0.04 0.52 -0.22 -0.55 8.37 8.08 3ituB1 LEU 644 HA -0.23 -0.02 0.41 -0.75 4.35 3.76 3ituB1 LEU 644 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 3ituB1 LEU 644 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.50 3ituB1 LEU 644 HG 0.01 0.13 -0.00 -0.04 1.64 1.73 3ituB1 LEU 644 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.88 3ituB1 LEU 644 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 3ituB1 MET 645 H -0.17 0.57 -0.16 -0.55 8.47 8.16 3ituB1 MET 645 HA -0.15 -0.02 0.34 -0.75 4.52 3.93 3ituB1 MET 645 HB2 -0.21 0.09 0.18 -0.04 2.15 2.18 3ituB1 MET 645 HB3 -0.15 -0.05 0.02 -0.04 2.03 1.81 3ituB1 MET 645 HG2 -0.11 -0.08 -0.00 -0.04 2.63 2.40 3ituB1 MET 645 HG3 -0.07 0.01 -0.07 -0.04 2.56 2.39 3ituB1 MET 645 HE3 -0.06 0.00 -0.04 -0.04 2.10 1.97 3ituB1 VAL 646 H -0.45 0.76 -0.03 -0.55 8.24 7.97 3ituB1 VAL 646 HA -0.22 0.02 0.38 -0.75 4.13 3.56 3ituB1 VAL 646 HB -0.32 0.06 0.12 -0.04 2.12 1.94 3ituB1 VAL 646 HG13 0.22 -0.04 -0.20 -0.04 0.97 0.91 3ituB1 VAL 646 HG23 -0.80 0.04 -0.00 -0.04 0.95 0.15 3ituB1 LYS 647 H -0.51 0.53 -0.14 -0.55 8.42 7.75 3ituB1 LYS 647 HA -0.80 -0.05 0.39 -0.75 4.32 3.11 3ituB1 LYS 647 HB2 -1.32 0.00 0.13 -0.04 1.87 0.64 3ituB1 LYS 647 HB3 -0.54 0.13 0.15 -0.04 1.79 1.49 3ituB1 LYS 647 HG2 -0.45 0.03 -0.17 -0.04 1.46 0.83 3ituB1 LYS 647 HG3 -1.26 -0.08 0.05 -0.04 1.46 0.12 3ituB1 LYS 647 HD2 -0.48 -0.04 -0.02 -0.04 1.69 1.12 3ituB1 LYS 647 HD3 -1.00 -0.04 -0.01 -0.04 1.68 0.59 3ituB1 LYS 647 HE2 -0.34 0.06 0.00 -0.04 2.99 2.67 3ituB1 LYS 647 HE3 -0.25 0.02 -0.02 -0.04 2.99 2.70 3ituB1 LYS 648 H -0.22 0.63 -0.12 -0.55 8.42 8.16 3ituB1 LYS 648 HA -0.08 -0.03 0.51 -0.75 4.32 3.97 3ituB1 LYS 648 HB2 -0.12 -0.03 0.12 -0.04 1.87 1.80 3ituB1 LYS 648 HB3 -0.11 0.14 0.11 -0.04 1.79 1.89 3ituB1 LYS 648 HG2 -0.06 0.01 -0.09 -0.04 1.46 1.28 3ituB1 LYS 648 HG3 -0.05 -0.06 0.09 -0.04 1.46 1.40 3ituB1 LYS 648 HD2 -0.07 -0.06 -0.00 -0.04 1.69 1.52 3ituB1 LYS 648 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.57 3ituB1 LYS 648 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 3ituB1 LYS 648 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.85 3ituB1 GLY 649 H -0.09 0.41 -0.45 -0.55 8.43 7.75 3ituB1 GLY 649 HA2 -0.08 -0.01 0.32 -0.51 4.01 3.73 3ituB1 GLY 649 HA3 -0.15 -0.01 0.29 -0.51 4.01 3.63 3ituB1 TYR 650 H 0.16 0.41 -0.37 -0.55 8.29 7.94 3ituB1 TYR 650 HA 0.07 -0.12 0.88 -0.75 4.56 4.64 3ituB1 TYR 650 HB2 0.18 0.09 0.23 -0.04 3.06 3.51 3ituB1 TYR 650 HB3 0.13 0.01 0.18 -0.04 2.98 3.25 3ituB1 TYR 650 HD2 0.13 0.17 -0.05 -0.04 7.15 7.36 3ituB1 TYR 650 HE2 0.07 0.01 -0.17 -0.04 6.85 6.72 3ituB1 ARG 651 H 0.14 0.11 0.18 -0.55 8.46 8.33 3ituB1 ARG 651 HA 0.09 0.17 0.75 -0.75 4.34 4.59 3ituB1 ARG 651 HB2 0.12 0.23 0.14 -0.04 1.90 2.36 3ituB1 ARG 651 HB3 0.08 -0.18 0.18 -0.04 1.80 1.84 3ituB1 ARG 651 HG2 0.05 0.02 0.04 -0.04 1.67 1.74 3ituB1 ARG 651 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.66 3ituB1 ARG 651 HD2 0.08 0.09 -0.06 -0.04 3.22 3.29 3ituB1 ARG 651 HD3 0.06 -0.06 0.02 -0.04 3.22 3.19 3ituB1 ASP 652 H 0.08 0.10 0.05 -0.55 8.40 8.08 3ituB1 ASP 652 HA 0.08 0.21 0.86 -0.75 4.63 5.02 3ituB1 ASP 652 HB2 0.06 0.01 -0.14 -0.04 2.71 2.59 3ituB1 ASP 652 HB3 0.04 -0.02 0.12 -0.04 2.70 2.80 3ituB1 PRO 653 HA 0.04 0.16 0.45 -0.51 4.44 4.59 3ituB1 PRO 653 HB2 0.08 -0.10 0.04 -0.04 2.28 2.27 3ituB1 PRO 653 HB3 0.10 0.11 -0.11 -0.04 2.02 2.08 3ituB1 PRO 653 HG2 0.10 -0.19 -0.23 -0.04 2.03 1.67 3ituB1 PRO 653 HG3 0.19 0.00 -0.19 -0.04 2.03 2.00 3ituB1 PRO 653 HD2 0.11 0.24 -0.46 -0.04 3.68 3.53 3ituB1 PRO 653 HD3 0.12 0.06 -0.24 -0.04 3.65 3.55 3ituB1 PRO 654 HA -0.01 0.13 0.35 -0.51 4.44 4.40 3ituB1 PRO 654 HB2 -0.07 0.12 0.10 -0.04 2.28 2.40 3ituB1 PRO 654 HB3 -0.04 0.02 0.11 -0.04 2.02 2.08 3ituB1 PRO 654 HG2 -0.02 0.03 -0.07 -0.04 2.03 1.93 3ituB1 PRO 654 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 3ituB1 PRO 654 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 3ituB1 PRO 654 HD3 0.02 0.17 0.21 -0.04 3.65 4.00 3ituB1 TYR 655 H -0.02 -0.04 -0.26 -0.55 8.29 7.42 3ituB1 TYR 655 HA -0.25 0.22 0.79 -0.75 4.56 4.56 3ituB1 TYR 655 HB2 -0.40 -0.02 -0.31 -0.04 3.06 2.29 3ituB1 TYR 655 HB3 -0.53 -0.07 -0.00 -0.04 2.98 2.33 3ituB1 TYR 655 HD2 -1.10 -0.01 -0.07 -0.04 7.15 5.93 3ituB1 TYR 655 HE2 -0.53 0.01 -0.02 -0.04 6.85 6.26 3ituB1 HIS 656 H -0.10 -0.02 -0.05 -0.55 8.41 7.69 3ituB1 HIS 656 HA -0.39 0.14 0.57 -0.75 4.63 4.19 3ituB1 HIS 656 HB2 -0.38 -0.10 0.15 -0.04 3.26 2.88 3ituB1 HIS 656 HB3 -0.36 0.09 0.14 -0.04 3.20 3.03 3ituB1 HIS 656 HD2 -0.26 0.08 -0.03 -0.04 6.97 6.71 3ituB1 HIS 656 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 3ituB1 ASN 657 H -0.18 0.38 0.14 -0.55 8.53 8.33 3ituB1 ASN 657 HA 0.20 0.31 0.78 -0.75 4.76 5.30 3ituB1 ASN 657 HB2 0.06 -0.04 0.13 -0.04 2.88 3.00 3ituB1 ASN 657 HB3 0.04 0.17 -0.24 -0.04 2.79 2.72 3ituB1 ASN 657 HD21 -0.09 0.06 -0.11 -0.04 7.03 6.85 3ituB1 ASN 657 HD22 -0.03 0.44 -0.30 -0.04 7.74 7.81 3ituB1 TRP 658 H 0.19 0.34 0.17 -0.55 7.97 8.12 3ituB1 TRP 658 HA -0.81 0.09 0.44 -0.75 4.62 3.58 3ituB1 TRP 658 HB2 -0.07 0.24 0.21 -0.04 3.23 3.57 3ituB1 TRP 658 HB3 -0.09 -0.03 0.15 -0.04 3.23 3.23 3ituB1 TRP 658 HD1 -0.09 -0.02 -0.06 -0.04 7.22 7.01 3ituB1 TRP 658 HE1 -0.17 -0.04 -0.05 -0.04 10.20 9.90 3ituB1 TRP 658 HE3 -0.43 0.08 0.01 -0.04 7.59 7.21 3ituB1 TRP 658 HZ2 0.10 -0.02 -0.17 -0.04 7.44 7.31 3ituB1 TRP 658 HZ3 0.01 0.15 -0.07 -0.04 7.13 7.17 3ituB1 TRP 658 HH2 0.11 0.01 -0.06 -0.04 7.19 7.21 3ituB1 MET 659 H -0.10 0.14 -0.14 -0.55 8.47 7.83 3ituB1 MET 659 HA -0.44 0.06 0.39 -0.75 4.52 3.77 3ituB1 MET 659 HB2 -0.12 0.03 0.05 -0.04 2.15 2.07 3ituB1 MET 659 HB3 -0.13 0.02 -0.01 -0.04 2.03 1.87 3ituB1 MET 659 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.59 3ituB1 MET 659 HG3 -0.05 0.06 0.04 -0.04 2.56 2.57 3ituB1 MET 659 HE3 -0.03 0.04 0.01 -0.04 2.10 2.08 3ituB1 HIS 660 H -0.25 0.18 -0.22 -0.55 8.41 7.58 3ituB1 HIS 660 HA -0.36 0.01 0.61 -0.75 4.63 4.12 3ituB1 HIS 660 HB2 -0.81 0.15 0.20 -0.04 3.26 2.76 3ituB1 HIS 660 HB3 -0.46 0.13 0.22 -0.04 3.20 3.05 3ituB1 HIS 660 HD2 -0.13 -0.02 -0.09 -0.04 6.97 6.68 3ituB1 HIS 660 HE1 0.07 0.26 0.07 -0.04 7.75 8.11 3ituB1 ALA 661 H -0.58 0.37 -0.02 -0.55 8.40 7.62 3ituB1 ALA 661 HA -0.38 0.05 0.41 -0.75 4.34 3.66 3ituB1 ALA 661 HB3 -0.58 0.04 0.11 -0.04 1.41 0.95 3ituB1 PHE 662 H -1.10 0.77 -0.10 -0.55 8.34 7.35 3ituB1 PHE 662 HA -0.72 0.01 0.39 -0.75 4.62 3.55 3ituB1 PHE 662 HB2 -1.57 -0.02 0.03 -0.04 3.15 1.54 3ituB1 PHE 662 HB3 -0.76 0.09 0.10 -0.04 3.06 2.44 3ituB1 PHE 662 HD2 -0.12 0.03 -0.10 -0.04 7.28 7.05 3ituB1 PHE 662 HE2 0.12 0.03 -0.06 -0.04 7.38 7.43 3ituB1 PHE 662 HZ 0.31 -0.01 -0.06 -0.04 7.32 7.52 3ituB1 SER 663 H -0.33 0.53 -0.18 -0.55 8.46 7.93 3ituB1 SER 663 HA -0.32 -0.05 0.33 -0.75 4.49 3.70 3ituB1 SER 663 HB2 -0.19 0.14 0.22 -0.04 3.95 4.08 3ituB1 SER 663 HB3 -0.11 -0.08 0.05 -0.04 3.93 3.75 3ituB1 VAL 664 H -0.37 0.57 -0.21 -0.55 8.24 7.69 3ituB1 VAL 664 HA -0.11 0.10 0.27 -0.75 4.13 3.64 3ituB1 VAL 664 HB -0.29 0.16 0.13 -0.04 2.12 2.07 3ituB1 VAL 664 HG13 -0.30 -0.05 -0.22 -0.04 0.97 0.35 3ituB1 VAL 664 HG23 -0.42 0.05 -0.05 -0.04 0.95 0.50 3ituB1 SER 665 H -0.32 0.63 -0.16 -0.55 8.46 8.06 3ituB1 SER 665 HA -0.29 -0.02 0.43 -0.75 4.49 3.85 3ituB1 SER 665 HB2 -0.35 0.12 0.13 -0.04 3.95 3.81 3ituB1 SER 665 HB3 -0.66 -0.10 0.00 -0.04 3.93 3.14 3ituB1 HIS 666 H -0.37 0.78 -0.04 -0.55 8.41 8.23 3ituB1 HIS 666 HA -0.03 -0.03 0.54 -0.75 4.63 4.36 3ituB1 HIS 666 HB2 -0.72 -0.02 0.07 -0.04 3.26 2.56 3ituB1 HIS 666 HB3 -0.35 0.14 0.13 -0.04 3.20 3.08 3ituB1 HIS 666 HD2 -0.51 -0.05 0.00 -0.04 6.97 6.36 3ituB1 HIS 666 HE1 0.03 0.09 -0.08 -0.04 7.75 7.75 3ituB1 PHE 667 H 0.12 0.54 -0.24 -0.55 8.34 8.21 3ituB1 PHE 667 HA -0.06 -0.01 0.32 -0.75 4.62 4.11 3ituB1 PHE 667 HB2 0.01 0.06 0.13 -0.04 3.15 3.30 3ituB1 PHE 667 HB3 -0.02 0.12 0.17 -0.04 3.06 3.28 3ituB1 PHE 667 HD2 0.07 0.01 -0.13 -0.04 7.28 7.19 3ituB1 PHE 667 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 3ituB1 PHE 667 HZ -0.08 -0.04 -0.04 -0.04 7.32 7.12 3ituB1 CYS 668 H 0.11 0.48 -0.16 -0.55 8.50 8.38 3ituB1 CYS 668 HA 0.09 -0.03 0.37 -0.75 4.58 4.26 3ituB1 CYS 668 HB2 0.08 0.05 0.10 -0.04 2.97 3.16 3ituB1 CYS 668 HB3 0.25 0.19 0.17 -0.04 2.97 3.54 3ituB1 TYR 669 H 0.26 0.59 -0.16 -0.55 8.29 8.43 3ituB1 TYR 669 HA 0.03 -0.06 0.47 -0.75 4.56 4.24 3ituB1 TYR 669 HB2 0.15 -0.04 0.09 -0.04 3.06 3.23 3ituB1 TYR 669 HB3 -0.13 0.25 0.22 -0.04 2.98 3.27 3ituB1 TYR 669 HD2 -0.26 0.05 -0.03 -0.04 7.15 6.87 3ituB1 TYR 669 HE2 0.03 0.00 -0.11 -0.04 6.85 6.73 3ituB1 LEU 670 H -0.32 0.58 -0.09 -0.55 8.37 7.98 3ituB1 LEU 670 HA -0.58 0.01 0.35 -0.75 4.35 3.38 3ituB1 LEU 670 HB2 -0.54 0.13 0.09 -0.04 1.64 1.29 3ituB1 LEU 670 HB3 -0.65 -0.10 -0.12 -0.04 1.64 0.73 3ituB1 LEU 670 HG -0.68 0.13 -0.06 -0.04 1.64 0.99 3ituB1 LEU 670 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 3ituB1 LEU 670 HD23 -0.35 0.02 -0.29 -0.04 0.89 0.22 3ituB1 LEU 671 H -0.32 0.68 -0.18 -0.55 8.37 8.00 3ituB1 LEU 671 HA -0.18 -0.02 0.51 -0.75 4.35 3.90 3ituB1 LEU 671 HB2 -0.11 0.13 0.16 -0.04 1.64 1.78 3ituB1 LEU 671 HB3 -0.21 -0.08 -0.01 -0.04 1.64 1.31 3ituB1 LEU 671 HG -0.66 0.15 0.01 -0.04 1.64 1.10 3ituB1 LEU 671 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 3ituB1 LEU 671 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 3ituB1 TYR 672 H -0.00 0.66 -0.04 -0.55 8.29 8.36 3ituB1 TYR 672 HA -0.08 -0.17 0.41 -0.75 4.56 3.97 3ituB1 TYR 672 HB2 0.02 0.00 0.11 -0.04 3.06 3.15 3ituB1 TYR 672 HB3 -0.18 0.22 0.23 -0.04 2.98 3.21 3ituB1 TYR 672 HD2 -0.07 0.02 -0.09 -0.04 7.15 6.96 3ituB1 TYR 672 HE2 -0.04 0.02 -0.00 -0.04 6.85 6.79 3ituB1 LYS 673 H -0.28 0.72 -0.08 -0.55 8.42 8.23 3ituB1 LYS 673 HA -0.23 -0.00 0.39 -0.75 4.32 3.72 3ituB1 LYS 673 HB2 -0.49 0.10 0.14 -0.04 1.87 1.59 3ituB1 LYS 673 HB3 -0.28 -0.05 -0.02 -0.04 1.79 1.40 3ituB1 LYS 673 HG2 -0.77 0.10 0.06 -0.04 1.46 0.81 3ituB1 LYS 673 HG3 -0.86 -0.05 -0.02 -0.04 1.46 0.49 3ituB1 LYS 673 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3ituB1 LYS 673 HD3 0.06 0.00 -0.03 -0.04 1.68 1.66 3ituB1 LYS 673 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 3ituB1 LYS 673 HE3 -0.09 0.01 0.02 -0.04 2.99 2.90 3ituB1 ASN 674 H -0.37 0.74 0.06 -0.55 8.53 8.41 3ituB1 ASN 674 HA -0.21 0.11 0.81 -0.75 4.76 4.72 3ituB1 ASN 674 HB2 -0.51 0.10 0.11 -0.04 2.88 2.54 3ituB1 ASN 674 HB3 -0.21 -0.07 0.05 -0.04 2.79 2.53 3ituB1 ASN 674 HD21 -0.69 0.33 0.17 -0.04 7.03 6.79 3ituB1 ASN 674 HD22 -0.92 0.23 0.14 -0.04 7.74 7.15 3ituB1 LEU 675 H -0.21 0.59 -0.03 -0.55 8.37 8.18 3ituB1 LEU 675 HA -0.05 0.13 0.77 -0.75 4.35 4.44 3ituB1 LEU 675 HB2 -0.46 0.06 -0.03 -0.04 1.64 1.17 3ituB1 LEU 675 HB3 -0.59 -0.03 0.07 -0.04 1.64 1.05 3ituB1 LEU 675 HG -0.15 0.02 -0.01 -0.04 1.64 1.46 3ituB1 LEU 675 HD13 -0.87 -0.01 -0.05 -0.04 0.93 -0.03 3ituB1 LEU 675 HD23 0.01 0.00 -0.26 -0.04 0.89 0.60 3ituB1 GLU 676 H -0.19 0.25 -0.28 -0.55 8.60 7.84 3ituB1 GLU 676 HA -0.23 0.13 0.39 -0.75 4.29 3.82 3ituB1 GLU 676 HB2 0.09 0.14 -0.17 -0.04 2.09 2.11 3ituB1 GLU 676 HB3 -0.01 -0.12 0.17 -0.04 1.99 1.98 3ituB1 GLU 676 HG2 -0.09 -0.04 0.03 -0.04 2.34 2.20 3ituB1 GLU 676 HG3 -0.10 0.15 -0.11 -0.04 2.34 2.24 3ituB1 LEU 677 H -0.20 0.31 0.02 -0.55 8.37 7.95 3ituB1 LEU 677 HA 0.15 0.14 0.40 -0.75 4.35 4.28 3ituB1 LEU 677 HB2 0.04 -0.01 0.02 -0.04 1.64 1.66 3ituB1 LEU 677 HB3 0.10 -0.06 -0.04 -0.04 1.64 1.60 3ituB1 LEU 677 HG -0.14 0.13 -0.32 -0.04 1.64 1.27 3ituB1 LEU 677 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.83 3ituB1 LEU 677 HD23 -0.29 0.02 -0.12 -0.04 0.89 0.45 3ituB1 THR 678 H -0.18 0.16 -0.28 -0.55 8.28 7.43 3ituB1 THR 678 HA 0.12 0.13 0.44 -0.75 4.39 4.32 3ituB1 THR 678 HB 0.05 -0.01 0.10 -0.04 4.32 4.42 3ituB1 THR 678 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 3ituB1 ASN 679 H 0.08 0.59 -0.33 -0.55 8.53 8.32 3ituB1 ASN 679 HA -0.05 0.11 0.81 -0.75 4.76 4.87 3ituB1 ASN 679 HB2 -0.21 0.21 0.07 -0.04 2.88 2.91 3ituB1 ASN 679 HB3 -0.30 -0.05 0.13 -0.04 2.79 2.54 3ituB1 ASN 679 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.92 3ituB1 ASN 679 HD22 -0.04 0.06 0.04 -0.04 7.74 7.77 3ituB1 TYR 680 H 0.23 0.43 -0.22 -0.55 8.29 8.17 3ituB1 TYR 680 HA 0.16 0.20 1.04 -0.75 4.56 5.20 3ituB1 TYR 680 HB2 -0.01 0.02 0.04 -0.04 3.06 3.07 3ituB1 TYR 680 HB3 -0.33 -0.08 -0.04 -0.04 2.98 2.49 3ituB1 TYR 680 HD2 -0.11 -0.04 -0.01 -0.04 7.15 6.94 3ituB1 TYR 680 HE2 -0.02 0.13 0.03 -0.04 6.85 6.94 3ituB1 LEU 681 H 0.20 0.48 0.17 -0.55 8.37 8.68 3ituB1 LEU 681 HA 0.24 0.13 0.90 -0.75 4.35 4.86 3ituB1 LEU 681 HB2 0.18 0.08 -0.03 -0.04 1.64 1.83 3ituB1 LEU 681 HB3 0.20 -0.06 -0.09 -0.04 1.64 1.65 3ituB1 LEU 681 HG 0.06 0.03 -0.27 -0.04 1.64 1.41 3ituB1 LEU 681 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.82 3ituB1 LEU 681 HD23 0.11 0.02 -0.00 -0.04 0.89 0.97 3ituB1 GLU 682 H 0.29 0.11 0.13 -0.55 8.60 8.59 3ituB1 GLU 682 HA 0.17 0.19 0.48 -0.75 4.29 4.39 3ituB1 GLU 682 HB2 0.15 -0.12 0.12 -0.04 2.09 2.20 3ituB1 GLU 682 HB3 0.13 0.01 0.12 -0.04 1.99 2.21 3ituB1 GLU 682 HG2 0.23 0.02 0.08 -0.04 2.34 2.63 3ituB1 GLU 682 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 3ituB1 ASP 683 H 0.19 0.23 0.19 -0.55 8.40 8.47 3ituB1 ASP 683 HA 0.34 0.13 0.37 -0.75 4.63 4.71 3ituB1 ASP 683 HB2 0.21 -0.02 0.16 -0.04 2.71 3.02 3ituB1 ASP 683 HB3 0.32 0.02 -0.08 -0.04 2.70 2.92 3ituB1 ILE 684 H 0.21 0.09 -0.23 -0.55 8.25 7.77 3ituB1 ILE 684 HA 0.26 0.12 0.24 -0.75 4.18 4.04 3ituB1 ILE 684 HB 0.17 0.02 0.06 -0.04 1.89 2.09 3ituB1 ILE 684 HG12 -0.16 0.01 -0.07 -0.04 1.49 1.22 3ituB1 ILE 684 HG13 -0.12 0.03 0.03 -0.04 1.21 1.11 3ituB1 ILE 684 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 3ituB1 ILE 684 HD13 -0.33 0.02 -0.01 -0.04 0.88 0.52 3ituB1 GLU 685 H 0.16 0.18 -0.43 -0.55 8.60 7.97 3ituB1 GLU 685 HA 0.08 0.05 0.28 -0.75 4.29 3.95 3ituB1 GLU 685 HB2 0.20 0.17 0.09 -0.04 2.09 2.51 3ituB1 GLU 685 HB3 0.17 0.05 -0.01 -0.04 1.99 2.15 3ituB1 GLU 685 HG2 0.10 0.03 -0.02 -0.04 2.34 2.42 3ituB1 GLU 685 HG3 0.14 -0.11 0.03 -0.04 2.34 2.35 3ituB1 ILE 686 H 0.23 0.43 -0.19 -0.55 8.25 8.18 3ituB1 ILE 686 HA 0.23 0.05 0.28 -0.75 4.18 4.00 3ituB1 ILE 686 HB 0.47 0.07 0.05 -0.04 1.89 2.44 3ituB1 ILE 686 HG12 0.26 -0.02 -0.14 -0.04 1.49 1.55 3ituB1 ILE 686 HG13 0.26 0.09 -0.21 -0.04 1.21 1.31 3ituB1 ILE 686 HG23 0.56 -0.00 -0.14 -0.04 0.93 1.31 3ituB1 ILE 686 HD13 0.33 0.02 -0.30 -0.04 0.88 0.90 3ituB1 PHE 687 H 0.14 0.63 -0.14 -0.55 8.34 8.41 3ituB1 PHE 687 HA -0.62 0.02 0.43 -0.75 4.62 3.70 3ituB1 PHE 687 HB2 -0.47 0.07 0.05 -0.04 3.15 2.76 3ituB1 PHE 687 HB3 -0.13 0.09 0.07 -0.04 3.06 3.06 3ituB1 PHE 687 HD2 -0.41 -0.01 -0.04 -0.04 7.28 6.78 3ituB1 PHE 687 HE2 0.34 -0.00 -0.09 -0.04 7.38 7.59 3ituB1 PHE 687 HZ 0.28 0.05 -0.10 -0.04 7.32 7.51 3ituB1 ALA 688 H 0.05 0.58 -0.15 -0.55 8.40 8.34 3ituB1 ALA 688 HA -0.14 -0.01 0.41 -0.75 4.34 3.85 3ituB1 ALA 688 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 3ituB1 LEU 689 H 0.10 0.53 -0.29 -0.55 8.37 8.16 3ituB1 LEU 689 HA 0.07 0.01 0.39 -0.75 4.35 4.06 3ituB1 LEU 689 HB2 0.11 0.02 0.08 -0.04 1.64 1.81 3ituB1 LEU 689 HB3 0.18 0.11 0.15 -0.04 1.64 2.03 3ituB1 LEU 689 HG 0.12 -0.01 -0.31 -0.04 1.64 1.39 3ituB1 LEU 689 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 3ituB1 LEU 689 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 3ituB1 PHE 690 H 0.28 0.69 -0.08 -0.55 8.34 8.68 3ituB1 PHE 690 HA 0.11 0.03 0.52 -0.75 4.62 4.52 3ituB1 PHE 690 HB2 0.24 0.03 0.08 -0.04 3.15 3.46 3ituB1 PHE 690 HB3 0.17 0.04 0.14 -0.04 3.06 3.38 3ituB1 PHE 690 HD2 0.19 0.00 -0.15 -0.04 7.28 7.28 3ituB1 PHE 690 HE2 0.18 0.06 -0.08 -0.04 7.38 7.49 3ituB1 PHE 690 HZ 0.15 -0.00 -0.04 -0.04 7.32 7.39 3ituB1 ILE 691 H 0.09 0.63 -0.08 -0.55 8.25 8.34 3ituB1 ILE 691 HA 0.17 -0.02 0.30 -0.75 4.18 3.88 3ituB1 ILE 691 HB -0.03 0.06 0.06 -0.04 1.89 1.94 3ituB1 ILE 691 HG12 -0.28 0.17 0.07 -0.04 1.49 1.41 3ituB1 ILE 691 HG13 -0.65 -0.05 -0.07 -0.04 1.21 0.40 3ituB1 ILE 691 HG23 0.14 -0.02 -0.10 -0.04 0.93 0.91 3ituB1 ILE 691 HD13 0.21 -0.02 -0.07 -0.04 0.88 0.96 3ituB1 SER 692 H 0.05 0.62 -0.27 -0.55 8.46 8.32 3ituB1 SER 692 HA 0.12 -0.03 0.33 -0.75 4.49 4.15 3ituB1 SER 692 HB2 0.05 0.13 0.10 -0.04 3.95 4.19 3ituB1 SER 692 HB3 0.09 -0.07 -0.06 -0.04 3.93 3.84 3ituB1 CYS 693 H -0.03 0.61 -0.19 -0.55 8.50 8.35 3ituB1 CYS 693 HA -0.07 -0.03 0.25 -0.75 4.58 3.98 3ituB1 CYS 693 HB2 -0.28 0.16 0.18 -0.04 2.97 2.99 3ituB1 CYS 693 HB3 -0.20 -0.10 -0.19 -0.04 2.97 2.44 3ituB1 MET 694 H -0.10 0.47 -0.17 -0.55 8.47 8.12 3ituB1 MET 694 HA 0.06 -0.02 0.29 -0.75 4.52 4.10 3ituB1 MET 694 HB2 0.18 0.20 0.11 -0.04 2.15 2.60 3ituB1 MET 694 HB3 0.28 -0.08 -0.06 -0.04 2.03 2.12 3ituB1 MET 694 HG2 0.07 -0.06 -0.01 -0.04 2.63 2.58 3ituB1 MET 694 HG3 -0.34 0.16 0.02 -0.04 2.56 2.35 3ituB1 MET 694 HE3 0.34 -0.01 -0.03 -0.04 2.10 2.35 3ituB1 CYS 695 H 0.15 0.43 -0.27 -0.55 8.50 8.27 3ituB1 CYS 695 HA 0.16 0.06 0.48 -0.75 4.58 4.52 3ituB1 CYS 695 HB2 0.13 0.08 0.03 -0.04 2.97 3.17 3ituB1 CYS 695 HB3 0.06 -0.06 0.07 -0.04 2.97 3.00 3ituB1 HIS 696 H 0.25 0.41 -0.27 -0.55 8.41 8.25 3ituB1 HIS 696 HA 0.07 -0.00 -0.10 -0.75 4.63 3.85 3ituB1 HIS 696 HB2 0.06 -0.08 0.05 -0.04 3.26 3.25 3ituB1 HIS 696 HB3 0.04 0.28 -0.01 -0.04 3.20 3.47 3ituB1 HIS 696 HD2 0.10 -0.06 -0.16 -0.04 6.97 6.80 3ituB1 HIS 696 HE1 -0.40 -0.03 -0.09 -0.04 7.75 7.18 3ituB1 ASP 697 H -0.29 0.14 -0.36 -0.55 8.40 7.35 3ituB1 ASP 697 HA -1.38 0.19 0.78 -0.75 4.63 3.47 3ituB1 ASP 697 HB2 -0.10 0.02 -0.04 -0.04 2.71 2.56 3ituB1 ASP 697 HB3 0.02 -0.07 0.13 -0.04 2.70 2.74 3ituB1 LEU 698 H -0.28 0.52 -0.05 -0.55 8.37 8.01 3ituB1 LEU 698 HA -1.15 -0.02 0.24 -0.75 4.35 2.67 3ituB1 LEU 698 HB2 -0.14 0.06 0.18 -0.04 1.64 1.70 3ituB1 LEU 698 HB3 -0.25 0.02 -0.05 -0.04 1.64 1.32 3ituB1 LEU 698 HG -0.22 -0.03 0.10 -0.04 1.64 1.44 3ituB1 LEU 698 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 3ituB1 LEU 698 HD23 -0.38 -0.02 -0.04 -0.04 0.89 0.42 3ituB1 ASP 699 H -0.36 0.30 0.37 -0.55 8.40 8.17 3ituB1 ASP 699 HA 0.00 0.05 0.40 -0.75 4.63 4.33 3ituB1 ASP 699 HB2 -0.04 0.01 -0.12 -0.04 2.71 2.52 3ituB1 ASP 699 HB3 0.13 0.07 0.06 -0.04 2.70 2.92 3ituB1 HIS 700 H 0.14 0.42 -0.14 -0.55 8.41 8.29 3ituB1 HIS 700 HA 0.19 -0.03 0.51 -0.75 4.63 4.55 3ituB1 HIS 700 HB2 0.05 0.36 0.19 -0.04 3.26 3.82 3ituB1 HIS 700 HB3 0.14 0.10 0.15 -0.04 3.20 3.55 3ituB1 HIS 700 HD2 -0.06 0.08 0.03 -0.04 6.97 6.98 3ituB1 HIS 700 HE1 -0.03 -0.06 -0.14 -0.04 7.75 7.48 3ituB1 ARG 701 H -0.09 0.07 0.24 -0.55 8.46 8.12 3ituB1 ARG 701 HA 0.11 0.24 0.81 -0.75 4.34 4.75 3ituB1 ARG 701 HB2 -0.00 -0.10 0.09 -0.04 1.90 1.85 3ituB1 ARG 701 HB3 0.03 0.02 0.18 -0.04 1.80 1.99 3ituB1 ARG 701 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 3ituB1 ARG 701 HG3 0.05 0.15 -0.10 -0.04 1.67 1.72 3ituB1 ARG 701 HD2 -0.05 -0.07 0.15 -0.04 3.22 3.21 3ituB1 ARG 701 HD3 -0.05 -0.12 0.04 -0.04 3.22 3.05 3ituB1 GLY 702 H 0.81 0.10 -0.09 -0.55 8.43 8.71 3ituB1 GLY 702 HA2 0.31 -0.05 0.29 -0.51 4.01 4.05 3ituB1 GLY 702 HA3 0.14 0.14 0.52 -0.51 4.01 4.31 3ituB1 THR 703 H 0.01 0.04 -0.11 -0.55 8.28 7.68 3ituB1 THR 703 HA -0.07 0.20 0.87 -0.75 4.39 4.63 3ituB1 THR 703 HB -0.34 -0.07 0.06 -0.04 4.32 3.92 3ituB1 THR 703 HG23 -0.51 0.07 -0.20 -0.04 1.22 0.53 3ituB1 ASN 704 H 0.03 0.11 0.13 -0.55 8.53 8.24 3ituB1 ASN 704 HA 0.06 0.23 0.48 -0.75 4.76 4.78 3ituB1 ASN 704 HB2 0.02 -0.04 0.20 -0.04 2.88 3.02 3ituB1 ASN 704 HB3 0.00 0.13 0.06 -0.04 2.79 2.94 3ituB1 ASN 704 HD21 -0.06 0.05 0.03 -0.04 7.03 7.01 3ituB1 ASN 704 HD22 -0.13 0.09 0.05 -0.04 7.74 7.71 3ituB1 ASN 705 H 0.04 0.19 0.21 -0.55 8.53 8.43 3ituB1 ASN 705 HA 0.02 0.12 0.41 -0.75 4.76 4.56 3ituB1 ASN 705 HB2 0.03 0.02 0.22 -0.04 2.88 3.11 3ituB1 ASN 705 HB3 0.02 0.11 0.11 -0.04 2.79 2.99 3ituB1 ASN 705 HD21 0.04 0.02 0.06 -0.04 7.03 7.11 3ituB1 ASN 705 HD22 0.04 0.09 0.12 -0.04 7.74 7.95 3ituB1 SER 706 H 0.04 0.05 -0.06 -0.55 8.46 7.94 3ituB1 SER 706 HA 0.02 0.13 0.32 -0.75 4.49 4.20 3ituB1 SER 706 HB2 0.01 0.07 0.10 -0.04 3.95 4.10 3ituB1 SER 706 HB3 0.02 -0.10 0.13 -0.04 3.93 3.94 3ituB1 PHE 707 H 0.17 -0.04 -0.36 -0.55 8.34 7.56 3ituB1 PHE 707 HA -0.01 0.09 0.46 -0.75 4.62 4.40 3ituB1 PHE 707 HB2 -0.01 -0.08 0.08 -0.04 3.15 3.10 3ituB1 PHE 707 HB3 -0.02 0.11 0.02 -0.04 3.06 3.13 3ituB1 PHE 707 HD2 -0.01 -0.02 -0.12 -0.04 7.28 7.10 3ituB1 PHE 707 HE2 0.00 0.04 -0.07 -0.04 7.38 7.31 3ituB1 PHE 707 HZ 0.01 0.06 -0.04 -0.04 7.32 7.31 3ituB1 GLN 708 H 0.10 0.33 -0.21 -0.55 8.47 8.14 3ituB1 GLN 708 HA -0.03 0.01 0.34 -0.75 4.36 3.92 3ituB1 GLN 708 HB2 0.01 0.15 0.18 -0.04 2.15 2.44 3ituB1 GLN 708 HB3 -0.01 -0.12 -0.01 -0.04 2.02 1.84 3ituB1 GLN 708 HG2 0.05 0.26 0.01 -0.04 2.40 2.68 3ituB1 GLN 708 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 3ituB1 GLN 708 HE21 0.17 0.02 -0.09 -0.04 6.97 7.04 3ituB1 GLN 708 HE22 0.14 0.09 -0.19 -0.04 7.69 7.68 3ituB1 VAL 709 H -0.03 0.32 -0.15 -0.55 8.24 7.84 3ituB1 VAL 709 HA -0.04 0.05 0.40 -0.75 4.13 3.79 3ituB1 VAL 709 HB -0.02 0.03 0.18 -0.04 2.12 2.28 3ituB1 VAL 709 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 3ituB1 VAL 709 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 3ituB1 ALA 710 H -0.09 0.53 0.04 -0.55 8.40 8.33 3ituB1 ALA 710 HA -0.08 0.03 0.39 -0.75 4.34 3.93 3ituB1 ALA 710 HB3 -0.12 -0.02 0.09 -0.04 1.41 1.32 3ituB1 SER 711 H -0.41 0.45 -0.08 -0.55 8.46 7.87 3ituB1 SER 711 HA -0.21 0.14 0.56 -0.75 4.49 4.22 3ituB1 SER 711 HB2 -0.34 -0.02 0.09 -0.04 3.95 3.64 3ituB1 SER 711 HB3 -0.91 -0.06 0.07 -0.04 3.93 3.00 3ituB1 LYS 712 H -0.12 0.37 -0.51 -0.55 8.42 7.60 3ituB1 LYS 712 HA -0.07 0.01 0.30 -0.75 4.32 3.80 3ituB1 LYS 712 HB2 -0.06 0.08 0.05 -0.04 1.87 1.89 3ituB1 LYS 712 HB3 -0.05 -0.08 0.13 -0.04 1.79 1.75 3ituB1 LYS 712 HG2 -0.06 0.12 -0.00 -0.04 1.46 1.48 3ituB1 LYS 712 HG3 -0.06 0.05 -0.19 -0.04 1.46 1.22 3ituB1 LYS 712 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 3ituB1 LYS 712 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.56 3ituB1 LYS 712 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 3ituB1 LYS 712 HE3 -0.04 0.05 0.01 -0.04 2.99 2.96 3ituB1 SER 713 H -0.10 0.45 -0.11 -0.55 8.46 8.15 3ituB1 SER 713 HA -0.05 0.18 0.41 -0.75 4.49 4.27 3ituB1 SER 713 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.90 3ituB1 SER 713 HB3 -0.04 0.11 0.07 -0.04 3.93 4.02 3ituB1 VAL 714 H -0.04 0.17 0.16 -0.55 8.24 7.98 3ituB1 VAL 714 HA -0.05 0.14 0.39 -0.75 4.13 3.85 3ituB1 VAL 714 HB -0.05 0.03 0.06 -0.04 2.12 2.11 3ituB1 VAL 714 HG13 -0.03 0.02 0.08 -0.04 0.97 1.00 3ituB1 VAL 714 HG23 -0.06 0.00 0.05 -0.04 0.95 0.90 3ituB1 LEU 715 H -0.07 0.06 -0.25 -0.55 8.37 7.55 3ituB1 LEU 715 HA -0.03 0.13 0.37 -0.75 4.35 4.07 3ituB1 LEU 715 HB2 -0.06 -0.08 -0.02 -0.04 1.64 1.45 3ituB1 LEU 715 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 3ituB1 LEU 715 HG -0.20 -0.07 0.02 -0.04 1.64 1.35 3ituB1 LEU 715 HD13 -0.35 0.02 -0.02 -0.04 0.93 0.54 3ituB1 LEU 715 HD23 -0.41 0.03 -0.06 -0.04 0.89 0.40 3ituB1 ALA 716 H -0.02 0.06 -0.25 -0.55 8.40 7.64 3ituB1 ALA 716 HA 0.04 0.13 0.44 -0.75 4.34 4.20 3ituB1 ALA 716 HB3 -0.02 -0.00 -0.15 -0.04 1.41 1.19 3ituB1 ALA 717 H -0.06 0.27 -0.59 -0.55 8.40 7.48 3ituB1 ALA 717 HA -0.05 0.00 0.23 -0.75 4.34 3.77 3ituB1 ALA 717 HB3 -0.06 0.04 0.00 -0.04 1.41 1.35 3ituB1 LEU 718 H -0.17 0.35 -0.18 -0.55 8.37 7.82 3ituB1 LEU 718 HA -0.22 0.05 0.54 -0.75 4.35 3.96 3ituB1 LEU 718 HB2 -0.41 0.09 0.15 -0.04 1.64 1.43 3ituB1 LEU 718 HB3 -1.22 -0.01 -0.07 -0.04 1.64 0.30 3ituB1 LEU 718 HG -0.41 -0.02 -0.03 -0.04 1.64 1.14 3ituB1 LEU 718 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.72 3ituB1 LEU 718 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.68 3ituB1 TYR 719 H -0.12 0.53 -0.26 -0.55 8.29 7.89 3ituB1 TYR 719 HA 0.01 0.10 0.53 -0.75 4.56 4.45 3ituB1 TYR 719 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.11 3ituB1 TYR 719 HB3 0.01 -0.03 -0.05 -0.04 2.98 2.86 3ituB1 TYR 719 HD2 0.01 0.04 -0.06 -0.04 7.15 7.10 3ituB1 TYR 719 HE2 0.09 -0.03 -0.10 -0.04 6.85 6.77 3ituB1 SER 720 H 0.02 0.24 -0.23 -0.55 8.46 7.94 3ituB1 SER 720 HA 0.02 0.24 0.38 -0.75 4.49 4.37 3ituB1 SER 720 HB2 -0.01 -0.08 0.02 -0.04 3.95 3.84 3ituB1 SER 720 HB3 -0.02 0.22 -0.13 -0.04 3.93 3.96 3ituB1 SER 724 HA 0.02 -0.14 0.23 -0.75 4.49 3.85 3ituB1 SER 724 HB2 -0.02 0.08 0.15 -0.04 3.95 4.12 3ituB1 SER 724 HB3 -0.00 -0.07 0.18 -0.04 3.93 4.00 3ituB1 VAL 725 H 0.01 0.13 0.16 -0.55 8.24 7.98 3ituB1 VAL 725 HA 0.01 0.21 0.18 -0.75 4.13 3.77 3ituB1 VAL 725 HB 0.01 -0.15 0.14 -0.04 2.12 2.08 3ituB1 VAL 725 HG13 0.05 0.02 -0.41 -0.04 0.97 0.59 3ituB1 VAL 725 HG23 0.05 0.09 0.09 -0.04 0.95 1.14 3ituB1 MET 726 H -0.05 0.02 -0.06 -0.55 8.47 7.83 3ituB1 MET 726 HA -0.21 0.11 0.36 -0.75 4.52 4.03 3ituB1 MET 726 HB2 -0.06 -0.06 0.05 -0.04 2.15 2.05 3ituB1 MET 726 HB3 -0.34 0.12 -0.02 -0.04 2.03 1.75 3ituB1 MET 726 HG2 -0.08 -0.14 -0.08 -0.04 2.63 2.29 3ituB1 MET 726 HG3 -0.22 0.12 0.03 -0.04 2.56 2.44 3ituB1 MET 726 HE3 -0.24 0.02 0.01 -0.04 2.10 1.85 3ituB1 GLU 727 H -0.06 0.01 -0.35 -0.55 8.60 7.65 3ituB1 GLU 727 HA 0.17 0.15 0.31 -0.75 4.29 4.16 3ituB1 GLU 727 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 3ituB1 GLU 727 HB3 0.05 0.09 -0.09 -0.04 1.99 2.00 3ituB1 GLU 727 HG2 0.12 0.07 -0.01 -0.04 2.34 2.48 3ituB1 GLU 727 HG3 0.25 0.10 -0.02 -0.04 2.34 2.63 3ituB1 ARG 728 H -0.18 0.55 -0.15 -0.55 8.46 8.12 3ituB1 ARG 728 HA -0.19 0.01 0.35 -0.75 4.34 3.76 3ituB1 ARG 728 HB2 -0.72 0.16 0.10 -0.04 1.90 1.40 3ituB1 ARG 728 HB3 -1.50 -0.04 -0.05 -0.04 1.80 0.17 3ituB1 ARG 728 HG2 -0.18 0.00 0.01 -0.04 1.67 1.45 3ituB1 ARG 728 HG3 -0.20 0.02 -0.12 -0.04 1.67 1.33 3ituB1 ARG 728 HD2 -0.18 0.00 -0.04 -0.04 3.22 2.96 3ituB1 ARG 728 HD3 -0.21 -0.04 -0.01 -0.04 3.22 2.92 3ituB1 HIS 729 H -0.20 0.39 -0.33 -0.55 8.41 7.73 3ituB1 HIS 729 HA -0.03 0.01 0.53 -0.75 4.63 4.38 3ituB1 HIS 729 HB2 -0.01 -0.05 0.08 -0.04 3.26 3.25 3ituB1 HIS 729 HB3 -0.27 0.14 0.17 -0.04 3.20 3.19 3ituB1 HIS 729 HD2 -0.08 0.09 -0.12 -0.04 6.97 6.81 3ituB1 HIS 729 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 3ituB1 HIS 730 H -0.26 0.49 -0.06 -0.55 8.41 8.04 3ituB1 HIS 730 HA -0.16 0.13 0.33 -0.75 4.63 4.18 3ituB1 HIS 730 HB2 0.05 0.05 0.09 -0.04 3.26 3.41 3ituB1 HIS 730 HB3 -0.00 -0.03 -0.10 -0.04 3.20 3.03 3ituB1 HIS 730 HD2 0.08 -0.02 -0.06 -0.04 6.97 6.92 3ituB1 HIS 730 HE1 0.01 -0.12 -0.18 -0.04 7.75 7.41 3ituB1 PHE 731 H 0.17 0.57 -0.19 -0.55 8.34 8.35 3ituB1 PHE 731 HA 0.02 0.00 0.35 -0.75 4.62 4.23 3ituB1 PHE 731 HB2 -0.01 0.02 0.05 -0.04 3.15 3.18 3ituB1 PHE 731 HB3 -0.07 0.13 0.13 -0.04 3.06 3.21 3ituB1 PHE 731 HD2 -0.01 0.07 -0.18 -0.04 7.28 7.12 3ituB1 PHE 731 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 3ituB1 PHE 731 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.16 3ituB1 ALA 732 H 0.04 0.56 -0.20 -0.55 8.40 8.25 3ituB1 ALA 732 HA -0.14 -0.04 0.37 -0.75 4.34 3.78 3ituB1 ALA 732 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 3ituB1 GLN 733 H -0.23 0.67 -0.16 -0.55 8.47 8.20 3ituB1 GLN 733 HA -0.14 -0.02 0.55 -0.75 4.36 4.00 3ituB1 GLN 733 HB2 -0.19 0.19 0.12 -0.04 2.15 2.23 3ituB1 GLN 733 HB3 -0.17 -0.06 -0.01 -0.04 2.02 1.74 3ituB1 GLN 733 HG2 -0.75 0.16 0.03 -0.04 2.40 1.80 3ituB1 GLN 733 HG3 -0.40 0.07 -0.14 -0.04 2.39 1.88 3ituB1 GLN 733 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 3ituB1 GLN 733 HE22 -0.10 0.05 -0.04 -0.04 7.69 7.57 3ituB1 ALA 734 H -0.15 0.52 -0.18 -0.55 8.40 8.05 3ituB1 ALA 734 HA -0.06 0.01 0.35 -0.75 4.34 3.88 3ituB1 ALA 734 HB3 -0.08 0.05 0.10 -0.04 1.41 1.44 3ituB1 ILE 735 H -0.36 0.65 -0.05 -0.55 8.25 7.94 3ituB1 ILE 735 HA -0.13 -0.05 0.44 -0.75 4.18 3.69 3ituB1 ILE 735 HB -0.26 0.14 0.15 -0.04 1.89 1.88 3ituB1 ILE 735 HG12 -1.28 0.24 0.01 -0.04 1.49 0.42 3ituB1 ILE 735 HG13 -0.45 -0.05 -0.03 -0.04 1.21 0.64 3ituB1 ILE 735 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 3ituB1 ILE 735 HD13 -0.26 -0.04 -0.04 -0.04 0.88 0.50 3ituB1 ALA 736 H -0.10 0.67 -0.23 -0.55 8.40 8.18 3ituB1 ALA 736 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 3ituB1 ALA 736 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 3ituB1 ILE 737 H -0.05 0.44 -0.36 -0.55 8.25 7.73 3ituB1 ILE 737 HA -0.02 -0.01 0.27 -0.75 4.18 3.66 3ituB1 ILE 737 HB -0.04 0.12 0.17 -0.04 1.89 2.09 3ituB1 ILE 737 HG12 -0.11 -0.06 -0.07 -0.04 1.49 1.21 3ituB1 ILE 737 HG13 -0.10 0.16 0.01 -0.04 1.21 1.24 3ituB1 ILE 737 HG23 -0.11 -0.02 -0.11 -0.04 0.93 0.65 3ituB1 ILE 737 HD13 -0.21 -0.02 -0.18 -0.04 0.88 0.43 3ituB1 LEU 738 H 0.03 0.54 -0.05 -0.55 8.37 8.34 3ituB1 LEU 738 HA 0.05 0.02 0.24 -0.75 4.35 3.91 3ituB1 LEU 738 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 3ituB1 LEU 738 HB3 0.06 -0.15 0.02 -0.04 1.64 1.52 3ituB1 LEU 738 HG 0.05 0.15 0.08 -0.04 1.64 1.87 3ituB1 LEU 738 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3ituB1 LEU 738 HD23 -0.62 -0.02 0.03 -0.04 0.89 0.23 3ituB1 ASN 739 H 0.03 0.58 -0.42 -0.55 8.53 8.17 3ituB1 ASN 739 HA 0.06 0.04 0.67 -0.75 4.76 4.77 3ituB1 ASN 739 HB2 0.03 0.13 0.06 -0.04 2.88 3.05 3ituB1 ASN 739 HB3 0.04 -0.10 0.11 -0.04 2.79 2.79 3ituB1 ASN 739 HD21 0.11 -0.13 -0.08 -0.04 7.03 6.89 3ituB1 ASN 739 HD22 0.03 0.43 -0.06 -0.04 7.74 8.10 3ituB1 THR 740 H 0.04 0.57 -0.36 -0.55 8.28 7.97 3ituB1 THR 740 HA 0.04 -0.01 0.53 -0.75 4.39 4.19 3ituB1 THR 740 HB 0.02 0.10 0.04 -0.04 4.32 4.44 3ituB1 THR 740 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 3ituB1 HIS 741 H 0.13 0.10 0.16 -0.55 8.41 8.25 3ituB1 HIS 741 HA 0.00 -0.00 0.30 -0.75 4.63 4.18 3ituB1 HIS 741 HB2 -0.00 0.03 0.16 -0.04 3.26 3.41 3ituB1 HIS 741 HB3 -0.01 0.00 0.15 -0.04 3.20 3.30 3ituB1 HIS 741 HD2 -0.01 0.00 -0.04 -0.04 6.97 6.88 3ituB1 HIS 741 HE1 0.00 -0.01 0.00 -0.04 7.75 7.71 3ituB1 GLY 742 H -0.12 0.09 0.20 -0.55 8.43 8.05 3ituB1 GLY 742 HA2 -0.19 -0.05 0.30 -0.51 4.01 3.55 3ituB1 GLY 742 HA3 -0.19 0.15 0.44 -0.51 4.01 3.91 3ituB1 CYS 743 H 0.01 0.48 -0.09 -0.55 8.50 8.35 3ituB1 CYS 743 HA 0.08 0.27 1.03 -0.75 4.58 5.20 3ituB1 CYS 743 HB2 0.07 0.34 -0.05 -0.04 2.97 3.30 3ituB1 CYS 743 HB3 0.21 -0.14 0.04 -0.04 2.97 3.04 3ituB1 ASN 744 H 0.02 0.00 -0.03 -0.55 8.53 7.98 3ituB1 ASN 744 HA -0.04 0.19 0.82 -0.75 4.76 4.98 3ituB1 ASN 744 HB2 0.04 0.31 0.17 -0.04 2.88 3.36 3ituB1 ASN 744 HB3 0.03 -0.11 0.22 -0.04 2.79 2.90 3ituB1 ASN 744 HD21 0.11 -0.04 -0.10 -0.04 7.03 6.96 3ituB1 ASN 744 HD22 0.03 0.05 -0.02 -0.04 7.74 7.76 3ituB1 ILE 745 H -0.31 0.47 0.17 -0.55 8.25 8.04 3ituB1 ILE 745 HA 0.05 0.07 0.50 -0.75 4.18 4.04 3ituB1 ILE 745 HB 0.00 -0.03 0.06 -0.04 1.89 1.89 3ituB1 ILE 745 HG12 -1.31 0.12 0.05 -0.04 1.49 0.31 3ituB1 ILE 745 HG13 -1.08 -0.03 -0.23 -0.04 1.21 -0.18 3ituB1 ILE 745 HG23 -0.19 0.04 -0.14 -0.04 0.93 0.61 3ituB1 ILE 745 HD13 -0.80 -0.00 -0.07 -0.04 0.88 -0.04 3ituB1 PHE 746 H -0.03 0.08 -0.53 -0.55 8.34 7.32 3ituB1 PHE 746 HA -0.27 0.22 0.80 -0.75 4.62 4.62 3ituB1 PHE 746 HB2 0.35 0.05 -0.04 -0.04 3.15 3.47 3ituB1 PHE 746 HB3 0.48 -0.03 0.10 -0.04 3.06 3.56 3ituB1 PHE 746 HD2 0.12 0.08 -0.16 -0.04 7.28 7.28 3ituB1 PHE 746 HE2 -0.31 0.03 -0.14 -0.04 7.38 6.92 3ituB1 PHE 746 HZ -0.26 0.03 -0.10 -0.04 7.32 6.94 3ituB1 ASP 747 H 0.04 0.39 -0.28 -0.55 8.40 8.00 3ituB1 ASP 747 HA -0.00 0.05 0.28 -0.75 4.63 4.20 3ituB1 ASP 747 HB2 0.04 0.07 0.16 -0.04 2.71 2.93 3ituB1 ASP 747 HB3 0.09 -0.00 0.04 -0.04 2.70 2.79 3ituB1 HIS 748 H -0.42 0.07 -0.51 -0.55 8.41 7.00 3ituB1 HIS 748 HA -0.04 0.05 0.34 -0.75 4.63 4.23 3ituB1 HIS 748 HB2 -0.21 -0.05 -0.09 -0.04 3.26 2.87 3ituB1 HIS 748 HB3 -0.09 0.09 0.02 -0.04 3.20 3.18 3ituB1 HIS 748 HD2 -0.04 -0.14 -0.12 -0.04 6.97 6.62 3ituB1 HIS 748 HE1 -0.37 -0.10 0.00 -0.04 7.75 7.24 3ituB1 PHE 749 H -0.19 0.43 -0.27 -0.55 8.34 7.77 3ituB1 PHE 749 HA 0.01 0.01 0.38 -0.75 4.62 4.27 3ituB1 PHE 749 HB2 0.02 0.15 0.01 -0.04 3.15 3.29 3ituB1 PHE 749 HB3 -0.00 -0.15 -0.11 -0.04 3.06 2.76 3ituB1 PHE 749 HD2 -0.11 -0.00 0.01 -0.04 7.28 7.14 3ituB1 PHE 749 HE2 -0.26 -0.01 -0.05 -0.04 7.38 7.02 3ituB1 PHE 749 HZ -0.61 -0.02 -0.06 -0.04 7.32 6.59 3ituB1 SER 750 H 0.21 0.04 0.17 -0.55 8.46 8.34 3ituB1 SER 750 HA 0.08 0.23 0.59 -0.75 4.49 4.63 3ituB1 SER 750 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 3ituB1 SER 750 HB3 0.09 0.15 0.17 -0.04 3.93 4.31 3ituB1 ARG 751 H 0.05 0.20 0.16 -0.55 8.46 8.31 3ituB1 ARG 751 HA 0.07 0.15 0.42 -0.75 4.34 4.22 3ituB1 ARG 751 HB2 0.04 0.05 0.08 -0.04 1.90 2.03 3ituB1 ARG 751 HB3 0.02 0.07 0.14 -0.04 1.80 1.99 3ituB1 ARG 751 HG2 0.03 -0.10 0.10 -0.04 1.67 1.66 3ituB1 ARG 751 HG3 0.04 0.02 -0.15 -0.04 1.67 1.53 3ituB1 ARG 751 HD2 0.02 0.01 0.00 -0.04 3.22 3.22 3ituB1 ARG 751 HD3 0.02 0.03 -0.00 -0.04 3.22 3.24 3ituB1 LYS 752 H 0.05 0.09 -0.16 -0.55 8.42 7.84 3ituB1 LYS 752 HA 0.02 0.12 0.49 -0.75 4.32 4.19 3ituB1 LYS 752 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 3ituB1 LYS 752 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 3ituB1 LYS 752 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.22 3ituB1 LYS 752 HG3 -0.00 -0.00 -0.03 -0.04 1.46 1.38 3ituB1 LYS 752 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3ituB1 LYS 752 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3ituB1 LYS 752 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3ituB1 LYS 752 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3ituB1 ASP 753 H 0.04 0.05 -0.17 -0.55 8.40 7.77 3ituB1 ASP 753 HA -0.15 0.06 0.54 -0.75 4.63 4.32 3ituB1 ASP 753 HB2 0.10 -0.04 0.11 -0.04 2.71 2.85 3ituB1 ASP 753 HB3 -0.36 0.05 -0.00 -0.04 2.70 2.34 3ituB1 TYR 754 H 0.11 0.68 -0.30 -0.55 8.29 8.23 3ituB1 TYR 754 HA -0.24 0.03 0.44 -0.75 4.56 4.04 3ituB1 TYR 754 HB2 0.06 0.14 -0.06 -0.04 3.06 3.16 3ituB1 TYR 754 HB3 0.01 0.06 0.08 -0.04 2.98 3.08 3ituB1 TYR 754 HD2 0.11 0.05 -0.11 -0.04 7.15 7.16 3ituB1 TYR 754 HE2 0.15 -0.03 -0.11 -0.04 6.85 6.82 3ituB1 GLN 755 H 0.08 0.61 -0.07 -0.55 8.47 8.54 3ituB1 GLN 755 HA -0.04 0.02 0.48 -0.75 4.36 4.07 3ituB1 GLN 755 HB2 0.01 0.13 0.16 -0.04 2.15 2.41 3ituB1 GLN 755 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.91 3ituB1 GLN 755 HG2 0.12 0.14 0.08 -0.04 2.40 2.69 3ituB1 GLN 755 HG3 0.05 -0.03 0.01 -0.04 2.39 2.38 3ituB1 GLN 755 HE21 0.19 0.02 -0.05 -0.04 6.97 7.09 3ituB1 GLN 755 HE22 0.26 0.01 -0.04 -0.04 7.69 7.88 3ituB1 ARG 756 H -0.13 0.45 -0.25 -0.55 8.46 7.99 3ituB1 ARG 756 HA -0.10 0.02 0.38 -0.75 4.34 3.88 3ituB1 ARG 756 HB2 -0.10 0.04 0.11 -0.04 1.90 1.91 3ituB1 ARG 756 HB3 -0.22 0.10 0.12 -0.04 1.80 1.76 3ituB1 ARG 756 HG2 -0.11 -0.03 -0.10 -0.04 1.67 1.38 3ituB1 ARG 756 HG3 -0.07 -0.00 0.04 -0.04 1.67 1.59 3ituB1 ARG 756 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.11 3ituB1 ARG 756 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.03 3ituB1 MET 757 H -0.41 0.56 -0.24 -0.55 8.47 7.83 3ituB1 MET 757 HA -0.35 -0.03 0.42 -0.75 4.52 3.81 3ituB1 MET 757 HB2 -0.98 0.01 0.10 -0.04 2.15 1.24 3ituB1 MET 757 HB3 -0.76 0.16 0.17 -0.04 2.03 1.56 3ituB1 MET 757 HG2 -2.50 -0.01 -0.06 -0.04 2.63 0.02 3ituB1 MET 757 HG3 -0.78 0.00 -0.28 -0.04 2.56 1.46 3ituB1 MET 757 HE3 -0.54 0.01 -0.01 -0.04 2.10 1.53 3ituB1 LEU 758 H -0.33 0.58 -0.05 -0.55 8.37 8.03 3ituB1 LEU 758 HA 0.02 0.03 0.44 -0.75 4.35 4.09 3ituB1 LEU 758 HB2 -0.06 0.07 0.12 -0.04 1.64 1.74 3ituB1 LEU 758 HB3 0.15 -0.03 -0.04 -0.04 1.64 1.68 3ituB1 LEU 758 HG -0.53 0.18 0.04 -0.04 1.64 1.30 3ituB1 LEU 758 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 3ituB1 LEU 758 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 3ituB1 ASP 759 H -0.09 0.66 -0.22 -0.55 8.40 8.21 3ituB1 ASP 759 HA -0.07 0.02 0.40 -0.75 4.63 4.23 3ituB1 ASP 759 HB2 -0.06 0.09 0.13 -0.04 2.71 2.82 3ituB1 ASP 759 HB3 -0.05 -0.06 -0.01 -0.04 2.70 2.54 3ituB1 LEU 760 H -0.09 0.66 -0.06 -0.55 8.37 8.34 3ituB1 LEU 760 HA -0.03 -0.00 0.52 -0.75 4.35 4.08 3ituB1 LEU 760 HB2 -0.10 0.12 0.16 -0.04 1.64 1.77 3ituB1 LEU 760 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.43 3ituB1 LEU 760 HG -0.06 0.09 0.05 -0.04 1.64 1.68 3ituB1 LEU 760 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 3ituB1 LEU 760 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 3ituB1 MET 761 H -0.01 0.72 -0.13 -0.55 8.47 8.50 3ituB1 MET 761 HA 0.07 0.02 0.39 -0.75 4.52 4.24 3ituB1 MET 761 HB2 0.23 0.13 0.16 -0.04 2.15 2.63 3ituB1 MET 761 HB3 0.28 -0.03 -0.03 -0.04 2.03 2.20 3ituB1 MET 761 HG2 0.09 0.01 0.02 -0.04 2.63 2.70 3ituB1 MET 761 HG3 0.00 0.06 0.05 -0.04 2.56 2.63 3ituB1 MET 761 HE3 0.13 0.00 -0.11 -0.04 2.10 2.09 3ituB1 ARG 762 H -0.05 0.51 -0.26 -0.55 8.46 8.11 3ituB1 ARG 762 HA -0.49 0.03 0.36 -0.75 4.34 3.49 3ituB1 ARG 762 HB2 -1.42 0.02 0.06 -0.04 1.90 0.53 3ituB1 ARG 762 HB3 -0.38 0.08 0.13 -0.04 1.80 1.58 3ituB1 ARG 762 HG2 -0.38 -0.04 -0.18 -0.04 1.67 1.04 3ituB1 ARG 762 HG3 -0.89 -0.02 -0.00 -0.04 1.67 0.72 3ituB1 ARG 762 HD2 -0.25 0.01 -0.04 -0.04 3.22 2.89 3ituB1 ARG 762 HD3 -0.25 -0.02 -0.05 -0.04 3.22 2.86 3ituB1 ASP 763 H -0.10 0.50 -0.20 -0.55 8.40 8.06 3ituB1 ASP 763 HA -0.11 -0.01 0.16 -0.75 4.63 3.92 3ituB1 ASP 763 HB2 -0.03 0.12 0.23 -0.04 2.71 2.99 3ituB1 ASP 763 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 3ituB1 ILE 764 H -0.01 0.65 -0.19 -0.55 8.25 8.15 3ituB1 ILE 764 HA -0.00 -0.01 0.19 -0.75 4.18 3.60 3ituB1 ILE 764 HB 0.04 0.05 0.06 -0.04 1.89 2.00 3ituB1 ILE 764 HG12 0.04 -0.05 -0.11 -0.04 1.49 1.33 3ituB1 ILE 764 HG13 0.02 0.05 0.01 -0.04 1.21 1.24 3ituB1 ILE 764 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 3ituB1 ILE 764 HD13 0.04 -0.04 -0.24 -0.04 0.88 0.61 3ituB1 ILE 765 H 0.04 0.68 -0.13 -0.55 8.25 8.28 3ituB1 ILE 765 HA 0.11 0.04 0.35 -0.75 4.18 3.92 3ituB1 ILE 765 HB 0.13 0.10 0.13 -0.04 1.89 2.21 3ituB1 ILE 765 HG12 0.19 -0.01 -0.04 -0.04 1.49 1.59 3ituB1 ILE 765 HG13 0.14 -0.01 0.05 -0.04 1.21 1.35 3ituB1 ILE 765 HG23 0.20 -0.02 -0.04 -0.04 0.93 1.02 3ituB1 ILE 765 HD13 0.26 -0.02 -0.16 -0.04 0.88 0.92 3ituB1 LEU 766 H -0.07 0.70 -0.16 -0.55 8.37 8.29 3ituB1 LEU 766 HA -0.04 -0.07 0.49 -0.75 4.35 3.97 3ituB1 LEU 766 HB2 -0.17 0.14 0.09 -0.04 1.64 1.66 3ituB1 LEU 766 HB3 -0.14 -0.10 0.03 -0.04 1.64 1.38 3ituB1 LEU 766 HG -0.17 0.22 0.02 -0.04 1.64 1.67 3ituB1 LEU 766 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.65 3ituB1 LEU 766 HD23 -0.09 -0.04 -0.08 -0.04 0.89 0.64 3ituB1 ALA 767 H -0.13 0.49 -0.34 -0.55 8.40 7.87 3ituB1 ALA 767 HA -0.49 -0.02 0.48 -0.75 4.34 3.56 3ituB1 ALA 767 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 3ituB1 THR 768 H 0.03 0.47 -0.50 -0.55 8.28 7.73 3ituB1 THR 768 HA 0.06 0.06 0.39 -0.75 4.39 4.15 3ituB1 THR 768 HB 0.19 -0.11 0.06 -0.04 4.32 4.43 3ituB1 THR 768 HG23 0.02 0.04 -0.04 -0.04 1.22 1.19 3ituB1 ASP 769 H 0.06 0.45 -0.41 -0.55 8.40 7.95 3ituB1 ASP 769 HA 0.12 -0.02 0.74 -0.75 4.63 4.71 3ituB1 ASP 769 HB2 0.07 0.07 0.20 -0.04 2.71 3.02 3ituB1 ASP 769 HB3 0.12 0.07 0.23 -0.04 2.70 3.08 3ituB1 LEU 770 H 0.13 0.16 0.16 -0.55 8.37 8.28 3ituB1 LEU 770 HA 0.17 0.15 0.26 -0.75 4.35 4.18 3ituB1 LEU 770 HB2 0.14 -0.07 0.13 -0.04 1.64 1.80 3ituB1 LEU 770 HB3 0.14 0.02 0.07 -0.04 1.64 1.83 3ituB1 LEU 770 HG 0.14 0.12 0.05 -0.04 1.64 1.90 3ituB1 LEU 770 HD13 0.27 -0.01 0.01 -0.04 0.93 1.16 3ituB1 LEU 770 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 3ituB1 ALA 771 H 0.11 0.03 -0.26 -0.55 8.40 7.73 3ituB1 ALA 771 HA 0.07 0.08 0.41 -0.75 4.34 4.14 3ituB1 ALA 771 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3ituB1 HIS 772 H 0.20 0.20 -0.15 -0.55 8.41 8.11 3ituB1 HIS 772 HA 0.04 0.01 0.51 -0.75 4.63 4.44 3ituB1 HIS 772 HB2 0.05 -0.05 0.13 -0.04 3.26 3.36 3ituB1 HIS 772 HB3 0.08 0.29 0.17 -0.04 3.20 3.70 3ituB1 HIS 772 HD2 0.02 -0.02 -0.03 -0.04 6.97 6.90 3ituB1 HIS 772 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.67 3ituB1 HIS 773 H 0.30 0.36 -0.17 -0.55 8.41 8.35 3ituB1 HIS 773 HA 0.14 0.03 0.31 -0.75 4.63 4.35 3ituB1 HIS 773 HB2 0.12 0.10 0.05 -0.04 3.26 3.49 3ituB1 HIS 773 HB3 0.09 0.09 0.14 -0.04 3.20 3.47 3ituB1 HIS 773 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.81 3ituB1 HIS 773 HE1 0.17 -0.00 -0.07 -0.04 7.75 7.81 3ituB1 LEU 774 H 0.12 0.58 -0.11 -0.55 8.37 8.41 3ituB1 LEU 774 HA -0.15 0.01 0.50 -0.75 4.35 3.97 3ituB1 LEU 774 HB2 0.02 0.07 0.17 -0.04 1.64 1.85 3ituB1 LEU 774 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 3ituB1 LEU 774 HG 0.11 0.14 0.12 -0.04 1.64 1.97 3ituB1 LEU 774 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.83 3ituB1 LEU 774 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.77 3ituB1 ARG 775 H -0.04 0.46 -0.20 -0.55 8.46 8.13 3ituB1 ARG 775 HA -0.05 0.01 0.51 -0.75 4.34 4.06 3ituB1 ARG 775 HB2 -0.18 0.12 0.16 -0.04 1.90 1.96 3ituB1 ARG 775 HB3 -0.10 -0.07 0.01 -0.04 1.80 1.60 3ituB1 ARG 775 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.59 3ituB1 ARG 775 HG3 -0.02 0.23 0.08 -0.04 1.67 1.91 3ituB1 ARG 775 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 3ituB1 ARG 775 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 3ituB1 ILE 776 H -0.15 0.54 -0.16 -0.55 8.25 7.93 3ituB1 ILE 776 HA -0.08 0.08 0.70 -0.75 4.18 4.12 3ituB1 ILE 776 HB -0.05 -0.12 0.11 -0.04 1.89 1.80 3ituB1 ILE 776 HG12 -0.08 0.18 0.03 -0.04 1.49 1.58 3ituB1 ILE 776 HG13 -0.05 0.10 -0.11 -0.04 1.21 1.12 3ituB1 ILE 776 HG23 -0.27 0.02 -0.03 -0.04 0.93 0.61 3ituB1 ILE 776 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.92 3ituB1 PHE 777 H -0.01 0.41 -0.36 -0.55 8.34 7.83 3ituB1 PHE 777 HA -0.24 0.03 0.20 -0.75 4.62 3.85 3ituB1 PHE 777 HB2 -0.37 0.13 0.15 -0.04 3.15 3.02 3ituB1 PHE 777 HB3 -0.15 0.01 0.12 -0.04 3.06 3.00 3ituB1 PHE 777 HD2 -0.17 -0.00 -0.11 -0.04 7.28 6.95 3ituB1 PHE 777 HE2 0.01 0.00 -0.12 -0.04 7.38 7.24 3ituB1 PHE 777 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 3ituB1 LYS 778 H 0.05 0.23 -0.16 -0.55 8.42 7.99 3ituB1 LYS 778 HA -0.09 0.06 0.44 -0.75 4.32 3.97 3ituB1 LYS 778 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 3ituB1 LYS 778 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 3ituB1 LYS 778 HG2 0.10 -0.00 0.03 -0.04 1.46 1.56 3ituB1 LYS 778 HG3 0.08 0.06 0.06 -0.04 1.46 1.62 3ituB1 LYS 778 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 3ituB1 LYS 778 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 3ituB1 LYS 778 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 3ituB1 LYS 778 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3ituB1 ASP 779 H -0.07 0.21 -0.25 -0.55 8.40 7.75 3ituB1 ASP 779 HA -0.05 0.02 0.40 -0.75 4.63 4.24 3ituB1 ASP 779 HB2 -0.05 0.17 0.10 -0.04 2.71 2.90 3ituB1 ASP 779 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.56 3ituB1 LEU 780 H -0.16 0.62 -0.10 -0.55 8.37 8.18 3ituB1 LEU 780 HA -0.12 -0.01 0.53 -0.75 4.35 3.99 3ituB1 LEU 780 HB2 -0.35 0.17 0.16 -0.04 1.64 1.58 3ituB1 LEU 780 HB3 -0.18 -0.03 -0.04 -0.04 1.64 1.35 3ituB1 LEU 780 HG -0.06 0.08 -0.04 -0.04 1.64 1.58 3ituB1 LEU 780 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 3ituB1 LEU 780 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3ituB1 GLN 781 H -0.43 0.66 -0.03 -0.55 8.47 8.12 3ituB1 GLN 781 HA -0.26 0.02 0.42 -0.75 4.36 3.78 3ituB1 GLN 781 HB2 -0.23 0.12 0.17 -0.04 2.15 2.17 3ituB1 GLN 781 HB3 -0.16 -0.04 -0.02 -0.04 2.02 1.75 3ituB1 GLN 781 HG2 -0.50 -0.02 0.02 -0.04 2.40 1.86 3ituB1 GLN 781 HG3 -1.11 0.19 0.04 -0.04 2.39 1.46 3ituB1 GLN 781 HE21 0.15 -0.02 -0.02 -0.04 6.97 7.04 3ituB1 GLN 781 HE22 0.00 0.00 -0.02 -0.04 7.69 7.64 3ituB1 LYS 782 H -0.13 0.62 -0.08 -0.55 8.42 8.28 3ituB1 LYS 782 HA -0.06 0.04 0.58 -0.75 4.32 4.12 3ituB1 LYS 782 HB2 -0.05 0.07 0.14 -0.04 1.87 2.00 3ituB1 LYS 782 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.67 3ituB1 LYS 782 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 3ituB1 LYS 782 HG3 -0.06 0.21 0.08 -0.04 1.46 1.66 3ituB1 LYS 782 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 3ituB1 LYS 782 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3ituB1 LYS 782 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 3ituB1 LYS 782 HE3 -0.02 -0.05 -0.10 -0.04 2.99 2.79 3ituB1 MET 783 H -0.12 0.54 -0.17 -0.55 8.47 8.18 3ituB1 MET 783 HA -0.16 0.00 0.41 -0.75 4.52 4.02 3ituB1 MET 783 HB2 -0.28 -0.03 0.09 -0.04 2.15 1.89 3ituB1 MET 783 HB3 -0.18 0.13 0.12 -0.04 2.03 2.06 3ituB1 MET 783 HG2 -0.24 0.04 -0.27 -0.04 2.63 2.11 3ituB1 MET 783 HG3 -1.10 -0.04 -0.05 -0.04 2.56 1.33 3ituB1 MET 783 HE3 -0.05 0.02 -0.12 -0.04 2.10 1.91 3ituB1 ALA 784 H -0.13 0.51 -0.23 -0.55 8.40 8.00 3ituB1 ALA 784 HA -0.10 0.01 0.32 -0.75 4.34 3.81 3ituB1 ALA 784 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 3ituB1 GLU 785 H -0.08 0.40 -0.27 -0.55 8.60 8.11 3ituB1 GLU 785 HA -0.04 0.03 0.43 -0.75 4.29 3.95 3ituB1 GLU 785 HB2 -0.04 0.08 0.19 -0.04 2.09 2.28 3ituB1 GLU 785 HB3 -0.03 -0.07 -0.02 -0.04 1.99 1.83 3ituB1 GLU 785 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.22 3ituB1 GLU 785 HG3 -0.06 0.06 0.03 -0.04 2.34 2.33 3ituB1 VAL 786 H -0.03 0.49 -0.05 -0.55 8.24 8.10 3ituB1 VAL 786 HA -0.00 0.03 0.55 -0.75 4.13 3.96 3ituB1 VAL 786 HB 0.03 -0.08 0.08 -0.04 2.12 2.11 3ituB1 VAL 786 HG13 0.01 0.03 0.03 -0.04 0.97 0.99 3ituB1 VAL 786 HG23 0.09 0.07 -0.03 -0.04 0.95 1.04 3ituB1 GLY 787 H -0.03 0.43 -0.28 -0.55 8.43 8.01 3ituB1 GLY 787 HA2 -0.02 0.03 0.34 -0.51 4.01 3.86 3ituB1 GLY 787 HA3 0.02 0.12 0.68 -0.51 4.01 4.31 3ituB1 TYR 788 H 0.08 0.17 0.16 -0.55 8.29 8.15 3ituB1 TYR 788 HA -0.02 -0.03 0.43 -0.75 4.56 4.18 3ituB1 TYR 788 HB2 -0.15 0.03 0.10 -0.04 3.06 3.00 3ituB1 TYR 788 HB3 -0.02 0.06 0.14 -0.04 2.98 3.12 3ituB1 TYR 788 HD2 0.05 0.00 -0.09 -0.04 7.15 7.07 3ituB1 TYR 788 HE2 0.01 0.05 -0.20 -0.04 6.85 6.67 3ituB1 ASP 789 H 0.40 0.12 0.23 -0.55 8.40 8.60 3ituB1 ASP 789 HA -0.12 0.17 0.84 -0.75 4.63 4.77 3ituB1 ASP 789 HB2 -0.10 0.21 0.02 -0.04 2.71 2.80 3ituB1 ASP 789 HB3 -0.38 -0.10 0.20 -0.04 2.70 2.39 3ituB1 ARG 790 H -0.13 0.28 0.11 -0.55 8.46 8.16 3ituB1 ARG 790 HA -0.20 0.12 0.29 -0.75 4.34 3.79 3ituB1 ARG 790 HB2 0.17 0.11 0.13 -0.04 1.90 2.28 3ituB1 ARG 790 HB3 0.05 -0.03 0.08 -0.04 1.80 1.85 3ituB1 ARG 790 HG2 0.21 -0.09 -0.08 -0.04 1.67 1.67 3ituB1 ARG 790 HG3 0.28 0.14 0.06 -0.04 1.67 2.10 3ituB1 ARG 790 HD2 0.11 0.18 -0.14 -0.04 3.22 3.34 3ituB1 ARG 790 HD3 0.07 -0.03 -0.07 -0.04 3.22 3.15 3ituB1 ASN 791 H -0.06 0.07 -0.29 -0.55 8.53 7.70 3ituB1 ASN 791 HA 0.01 0.17 0.75 -0.75 4.76 4.94 3ituB1 ASN 791 HB2 -0.05 0.01 -0.00 -0.04 2.88 2.79 3ituB1 ASN 791 HB3 -0.04 -0.01 0.14 -0.04 2.79 2.85 3ituB1 ASN 791 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 3ituB1 ASN 791 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 3ituB1 ASN 792 H -0.10 0.65 -0.31 -0.55 8.53 8.22 3ituB1 ASN 792 HA -0.12 0.13 0.85 -0.75 4.76 4.87 3ituB1 ASN 792 HB2 -0.37 0.05 0.06 -0.04 2.88 2.57 3ituB1 ASN 792 HB3 -0.51 0.16 0.30 -0.04 2.79 2.71 3ituB1 ASN 792 HD21 -0.27 0.02 0.01 -0.04 7.03 6.75 3ituB1 ASN 792 HD22 -0.49 0.10 0.03 -0.04 7.74 7.34 3ituB1 LYS 793 H -0.04 0.24 0.13 -0.55 8.42 8.19 3ituB1 LYS 793 HA -0.01 0.11 0.39 -0.75 4.32 4.07 3ituB1 LYS 793 HB2 -0.02 0.00 0.12 -0.04 1.87 1.93 3ituB1 LYS 793 HB3 -0.02 0.02 0.05 -0.04 1.79 1.79 3ituB1 LYS 793 HG2 -0.12 0.01 0.02 -0.04 1.46 1.33 3ituB1 LYS 793 HG3 -0.07 0.05 0.01 -0.04 1.46 1.40 3ituB1 LYS 793 HD2 -0.04 0.02 0.04 -0.04 1.69 1.68 3ituB1 LYS 793 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.62 3ituB1 LYS 793 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.87 3ituB1 LYS 793 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 3ituB1 GLN 794 H 0.01 0.10 -0.13 -0.55 8.47 7.91 3ituB1 GLN 794 HA 0.08 0.09 0.48 -0.75 4.36 4.26 3ituB1 GLN 794 HB2 0.05 -0.00 0.04 -0.04 2.15 2.19 3ituB1 GLN 794 HB3 0.10 0.06 -0.04 -0.04 2.02 2.10 3ituB1 GLN 794 HG2 0.02 -0.05 0.03 -0.04 2.40 2.35 3ituB1 GLN 794 HG3 0.02 0.06 0.01 -0.04 2.39 2.45 3ituB1 GLN 794 HE21 0.05 0.02 0.00 -0.04 6.97 7.00 3ituB1 GLN 794 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 3ituB1 HIS 795 H 0.12 0.12 -0.25 -0.55 8.41 7.86 3ituB1 HIS 795 HA 0.08 0.05 0.58 -0.75 4.63 4.59 3ituB1 HIS 795 HB2 -0.16 0.34 0.23 -0.04 3.26 3.63 3ituB1 HIS 795 HB3 -0.21 -0.01 0.03 -0.04 3.20 2.97 3ituB1 HIS 795 HD2 -0.00 -0.12 -0.12 -0.04 6.97 6.68 3ituB1 HIS 795 HE1 -0.05 0.28 0.03 -0.04 7.75 7.97 3ituB1 HIS 796 H 0.39 0.34 -0.15 -0.55 8.41 8.45 3ituB1 HIS 796 HA 0.33 0.07 0.39 -0.75 4.63 4.67 3ituB1 HIS 796 HB2 0.10 0.16 0.20 -0.04 3.26 3.68 3ituB1 HIS 796 HB3 0.13 -0.06 -0.05 -0.04 3.20 3.17 3ituB1 HIS 796 HD2 0.04 0.22 -0.01 -0.04 6.97 7.17 3ituB1 HIS 796 HE1 0.16 -0.08 0.06 -0.04 7.75 7.84 3ituB1 ARG 797 H 0.21 0.43 -0.13 -0.55 8.46 8.41 3ituB1 ARG 797 HA 0.12 0.01 0.39 -0.75 4.34 4.11 3ituB1 ARG 797 HB2 0.11 0.11 0.16 -0.04 1.90 2.24 3ituB1 ARG 797 HB3 0.09 -0.01 -0.02 -0.04 1.80 1.82 3ituB1 ARG 797 HG2 0.07 -0.04 0.04 -0.04 1.67 1.70 3ituB1 ARG 797 HG3 0.09 0.20 0.11 -0.04 1.67 2.03 3ituB1 ARG 797 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.15 3ituB1 ARG 797 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 3ituB1 LEU 798 H 0.14 0.50 -0.21 -0.55 8.37 8.26 3ituB1 LEU 798 HA 0.09 0.01 0.42 -0.75 4.35 4.11 3ituB1 LEU 798 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 3ituB1 LEU 798 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 3ituB1 LEU 798 HG 0.08 0.10 0.04 -0.04 1.64 1.83 3ituB1 LEU 798 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 3ituB1 LEU 798 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.81 3ituB1 LEU 799 H 0.16 0.74 -0.08 -0.55 8.37 8.65 3ituB1 LEU 799 HA 0.05 0.01 0.38 -0.75 4.35 4.03 3ituB1 LEU 799 HB2 0.11 0.03 0.08 -0.04 1.64 1.82 3ituB1 LEU 799 HB3 0.10 0.05 0.13 -0.04 1.64 1.88 3ituB1 LEU 799 HG -0.01 -0.05 -0.20 -0.04 1.64 1.35 3ituB1 LEU 799 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 3ituB1 LEU 799 HD23 -0.46 -0.00 -0.10 -0.04 0.89 0.29 3ituB1 LEU 800 H 0.11 0.59 -0.26 -0.55 8.37 8.27 3ituB1 LEU 800 HA 0.07 -0.04 0.27 -0.75 4.35 3.90 3ituB1 LEU 800 HB2 0.09 0.14 0.13 -0.04 1.64 1.96 3ituB1 LEU 800 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.59 3ituB1 LEU 800 HG 0.13 0.08 0.03 -0.04 1.64 1.83 3ituB1 LEU 800 HD13 0.11 -0.03 -0.05 -0.04 0.93 0.92 3ituB1 LEU 800 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.84 3ituB1 CYS 801 H 0.09 0.45 -0.17 -0.55 8.50 8.32 3ituB1 CYS 801 HA 0.06 0.02 0.39 -0.75 4.58 4.30 3ituB1 CYS 801 HB2 0.12 0.15 0.19 -0.04 2.97 3.39 3ituB1 CYS 801 HB3 0.19 -0.04 -0.01 -0.04 2.97 3.07 3ituB1 LEU 802 H 0.08 0.65 -0.09 -0.55 8.37 8.45 3ituB1 LEU 802 HA 0.07 -0.02 0.36 -0.75 4.35 4.00 3ituB1 LEU 802 HB2 0.06 -0.02 0.04 -0.04 1.64 1.67 3ituB1 LEU 802 HB3 0.05 0.08 0.11 -0.04 1.64 1.83 3ituB1 LEU 802 HG 0.02 -0.02 -0.33 -0.04 1.64 1.26 3ituB1 LEU 802 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 3ituB1 LEU 802 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.73 3ituB1 LEU 803 H 0.04 0.77 -0.08 -0.55 8.37 8.56 3ituB1 LEU 803 HA 0.03 -0.02 0.41 -0.75 4.35 4.02 3ituB1 LEU 803 HB2 0.04 0.10 0.11 -0.04 1.64 1.84 3ituB1 LEU 803 HB3 0.03 -0.07 0.00 -0.04 1.64 1.55 3ituB1 LEU 803 HG 0.01 0.13 0.01 -0.04 1.64 1.74 3ituB1 LEU 803 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3ituB1 LEU 803 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 3ituB1 MET 804 H 0.03 0.69 -0.18 -0.55 8.47 8.47 3ituB1 MET 804 HA -0.00 -0.03 0.23 -0.75 4.52 3.97 3ituB1 MET 804 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 3ituB1 MET 804 HB3 0.01 0.12 0.07 -0.04 2.03 2.19 3ituB1 MET 804 HG2 -0.01 0.22 -0.11 -0.04 2.63 2.69 3ituB1 MET 804 HG3 -0.06 -0.06 -0.33 -0.04 2.56 2.07 3ituB1 MET 804 HE3 -0.41 -0.02 -0.06 -0.04 2.10 1.56 3ituB1 THR 805 H -0.00 0.67 -0.09 -0.55 8.28 8.32 3ituB1 THR 805 HA -0.05 -0.04 0.52 -0.75 4.39 4.06 3ituB1 THR 805 HB -0.11 0.11 0.11 -0.04 4.32 4.39 3ituB1 THR 805 HG23 -0.37 -0.04 -0.07 -0.04 1.22 0.71 3ituB1 SER 806 H -0.04 0.62 -0.29 -0.55 8.46 8.20 3ituB1 SER 806 HA -0.28 -0.05 0.15 -0.75 4.49 3.55 3ituB1 SER 806 HB2 0.13 0.10 0.12 -0.04 3.95 4.26 3ituB1 SER 806 HB3 0.26 -0.09 -0.04 -0.04 3.93 4.03 3ituB1 CYS 807 H 0.07 0.64 -0.14 -0.55 8.50 8.52 3ituB1 CYS 807 HA 0.02 -0.01 0.55 -0.75 4.58 4.39 3ituB1 CYS 807 HB2 -0.02 0.18 0.19 -0.04 2.97 3.28 3ituB1 CYS 807 HB3 -0.01 -0.03 0.07 -0.04 2.97 2.96 3ituB1 ASP 808 H -0.07 0.54 -0.17 -0.55 8.40 8.16 3ituB1 ASP 808 HA -0.05 -0.02 0.17 -0.75 4.63 3.98 3ituB1 ASP 808 HB2 -0.09 0.17 0.14 -0.04 2.71 2.89 3ituB1 ASP 808 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 3ituB1 LEU 809 H -0.02 0.54 -0.32 -0.55 8.37 8.02 3ituB1 LEU 809 HA 0.11 0.07 0.65 -0.75 4.35 4.42 3ituB1 LEU 809 HB2 0.07 0.13 -0.01 -0.04 1.64 1.79 3ituB1 LEU 809 HB3 0.20 -0.12 0.11 -0.04 1.64 1.79 3ituB1 LEU 809 HG -0.00 0.18 -0.03 -0.04 1.64 1.74 3ituB1 LEU 809 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 3ituB1 LEU 809 HD23 0.17 -0.04 -0.22 -0.04 0.89 0.76 3ituB1 SER 810 H -0.16 0.50 -0.39 -0.55 8.46 7.87 3ituB1 SER 810 HA -0.39 0.07 0.05 -0.75 4.49 3.46 3ituB1 SER 810 HB2 -1.00 -0.07 0.06 -0.04 3.95 2.89 3ituB1 SER 810 HB3 -1.75 0.16 0.14 -0.04 3.93 2.44 3ituB1 ASP 811 H -0.05 0.18 -0.36 -0.55 8.40 7.62 3ituB1 ASP 811 HA -0.07 0.06 0.44 -0.75 4.63 4.31 3ituB1 ASP 811 HB2 0.00 0.04 -0.09 -0.04 2.71 2.63 3ituB1 ASP 811 HB3 -0.03 -0.03 -0.07 -0.04 2.70 2.52 3ituB1 GLN 812 H -0.07 0.57 -0.33 -0.55 8.47 8.11 3ituB1 GLN 812 HA -0.02 0.07 0.67 -0.75 4.36 4.32 3ituB1 GLN 812 HB2 -0.01 0.13 0.01 -0.04 2.15 2.23 3ituB1 GLN 812 HB3 0.04 -0.06 0.11 -0.04 2.02 2.07 3ituB1 GLN 812 HG2 0.06 0.06 -0.01 -0.04 2.40 2.47 3ituB1 GLN 812 HG3 0.19 -0.05 0.02 -0.04 2.39 2.51 3ituB1 GLN 812 HE21 -0.06 0.00 -0.09 -0.04 6.97 6.78 3ituB1 GLN 812 HE22 -0.06 -0.01 -0.16 -0.04 7.69 7.42 3ituB1 THR 813 H -0.19 0.57 -0.33 -0.55 8.28 7.78 3ituB1 THR 813 HA -0.26 0.13 0.68 -0.75 4.39 4.19 3ituB1 THR 813 HB -0.24 -0.07 0.19 -0.04 4.32 4.16 3ituB1 THR 813 HG23 -0.84 -0.02 -0.04 -0.04 1.22 0.27 3ituB1 LYS 814 H -0.08 0.05 -0.45 -0.55 8.42 7.39 3ituB1 LYS 814 HA -0.00 0.23 0.60 -0.75 4.32 4.39 3ituB1 LYS 814 HB2 -0.06 -0.00 0.10 -0.04 1.87 1.86 3ituB1 LYS 814 HB3 -0.04 -0.14 0.14 -0.04 1.79 1.71 3ituB1 LYS 814 HG2 -0.05 0.05 0.01 -0.04 1.46 1.42 3ituB1 LYS 814 HG3 -0.05 -0.12 0.03 -0.04 1.46 1.28 3ituB1 LYS 814 HD2 0.04 0.04 -0.17 -0.04 1.69 1.56 3ituB1 LYS 814 HD3 0.05 0.10 -0.26 -0.04 1.68 1.53 3ituB1 LYS 814 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.92 3ituB1 LYS 814 HE3 0.04 -0.16 0.05 -0.04 2.99 2.87 3ituB1 GLY 815 H -0.03 0.05 0.10 -0.55 8.43 8.01 3ituB1 GLY 815 HA2 0.02 0.25 0.65 -0.51 4.01 4.43 3ituB1 GLY 815 HA3 0.00 -0.02 0.36 -0.51 4.01 3.85 3ituB1 TRP 816 H 0.12 0.20 0.14 -0.55 7.97 7.89 3ituB1 TRP 816 HA -0.26 0.14 0.29 -0.75 4.62 4.04 3ituB1 TRP 816 HB2 -0.54 0.09 0.11 -0.04 3.23 2.84 3ituB1 TRP 816 HB3 -0.30 -0.03 0.13 -0.04 3.23 2.99 3ituB1 TRP 816 HD1 -0.26 -0.01 -0.13 -0.04 7.22 6.78 3ituB1 TRP 816 HE1 -0.27 0.03 -0.07 -0.04 10.20 9.86 3ituB1 TRP 816 HE3 -0.56 0.03 0.03 -0.04 7.59 7.05 3ituB1 TRP 816 HZ2 -0.59 0.03 -0.05 -0.04 7.44 6.79 3ituB1 TRP 816 HZ3 -1.67 0.10 -0.09 -0.04 7.13 5.43 3ituB1 TRP 816 HH2 -2.57 0.02 -0.10 -0.04 7.19 4.49 3ituB1 LYS 817 H -0.06 0.07 -0.21 -0.55 8.42 7.66 3ituB1 LYS 817 HA -0.43 0.10 0.30 -0.75 4.32 3.53 3ituB1 LYS 817 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.79 3ituB1 LYS 817 HB3 -0.12 0.07 -0.03 -0.04 1.79 1.67 3ituB1 LYS 817 HG2 -0.04 0.04 0.03 -0.04 1.46 1.45 3ituB1 LYS 817 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 3ituB1 LYS 817 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 3ituB1 LYS 817 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.64 3ituB1 LYS 817 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 3ituB1 LYS 817 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 3ituB1 THR 818 H -0.17 0.11 -0.25 -0.55 8.28 7.42 3ituB1 THR 818 HA -0.16 0.04 0.52 -0.75 4.39 4.04 3ituB1 THR 818 HB -0.12 0.16 0.11 -0.04 4.32 4.43 3ituB1 THR 818 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 3ituB1 THR 819 H -0.27 0.41 -0.11 -0.55 8.28 7.76 3ituB1 THR 819 HA -0.11 0.06 0.38 -0.75 4.39 3.97 3ituB1 THR 819 HB -0.55 0.05 0.06 -0.04 4.32 3.84 3ituB1 THR 819 HG23 0.38 -0.02 -0.09 -0.04 1.22 1.46 3ituB1 ARG 820 H -1.02 0.66 -0.12 -0.55 8.46 7.43 3ituB1 ARG 820 HA -0.40 0.04 0.52 -0.75 4.34 3.74 3ituB1 ARG 820 HB2 -1.84 0.15 0.10 -0.04 1.90 0.27 3ituB1 ARG 820 HB3 -0.56 0.05 0.06 -0.04 1.80 1.31 3ituB1 ARG 820 HG2 -0.24 -0.05 0.03 -0.04 1.67 1.37 3ituB1 ARG 820 HG3 -0.64 0.00 -0.00 -0.04 1.67 0.98 3ituB1 ARG 820 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 3ituB1 ARG 820 HD3 0.12 0.00 -0.03 -0.04 3.22 3.27 3ituB1 LYS 821 H -0.29 0.50 -0.11 -0.55 8.42 7.96 3ituB1 LYS 821 HA -0.11 0.02 0.30 -0.75 4.32 3.77 3ituB1 LYS 821 HB2 -0.14 0.04 0.15 -0.04 1.87 1.88 3ituB1 LYS 821 HB3 -0.14 0.06 0.21 -0.04 1.79 1.88 3ituB1 LYS 821 HG2 -0.08 -0.00 -0.01 -0.04 1.46 1.33 3ituB1 LYS 821 HG3 -0.08 -0.02 -0.17 -0.04 1.46 1.16 3ituB1 LYS 821 HD2 -0.07 -0.03 0.09 -0.04 1.69 1.64 3ituB1 LYS 821 HD3 -0.07 0.01 0.02 -0.04 1.68 1.60 3ituB1 LYS 821 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.92 3ituB1 LYS 821 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.86 3ituB1 ILE 822 H -0.14 0.63 -0.14 -0.55 8.25 8.05 3ituB1 ILE 822 HA -0.09 -0.00 0.31 -0.75 4.18 3.64 3ituB1 ILE 822 HB -0.11 0.12 0.11 -0.04 1.89 1.96 3ituB1 ILE 822 HG12 -0.08 0.29 0.11 -0.04 1.49 1.77 3ituB1 ILE 822 HG13 -0.03 -0.06 -0.02 -0.04 1.21 1.06 3ituB1 ILE 822 HG23 -0.23 -0.03 -0.11 -0.04 0.93 0.52 3ituB1 ILE 822 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 3ituB1 ALA 823 H -0.06 0.59 -0.17 -0.55 8.40 8.22 3ituB1 ALA 823 HA -0.26 -0.05 0.43 -0.75 4.34 3.70 3ituB1 ALA 823 HB3 0.17 0.04 0.11 -0.04 1.41 1.69 3ituB1 GLU 824 H -0.01 0.54 -0.14 -0.55 8.60 8.45 3ituB1 GLU 824 HA 0.04 -0.03 0.48 -0.75 4.29 4.03 3ituB1 GLU 824 HB2 -0.04 0.19 0.14 -0.04 2.09 2.34 3ituB1 GLU 824 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.87 3ituB1 GLU 824 HG2 0.04 -0.06 0.04 -0.04 2.34 2.31 3ituB1 GLU 824 HG3 -0.02 0.30 0.08 -0.04 2.34 2.66 3ituB1 LEU 825 H -0.12 0.52 -0.10 -0.55 8.37 8.12 3ituB1 LEU 825 HA -0.10 0.02 0.43 -0.75 4.35 3.95 3ituB1 LEU 825 HB2 -0.08 0.06 0.14 -0.04 1.64 1.72 3ituB1 LEU 825 HB3 -0.03 -0.02 -0.24 -0.04 1.64 1.31 3ituB1 LEU 825 HG -0.06 0.20 0.05 -0.04 1.64 1.78 3ituB1 LEU 825 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 3ituB1 LEU 825 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 3ituB1 ILE 826 H -0.49 0.70 0.01 -0.55 8.25 7.92 3ituB1 ILE 826 HA -0.82 -0.08 0.42 -0.75 4.18 2.94 3ituB1 ILE 826 HB -0.98 0.11 0.17 -0.04 1.89 1.14 3ituB1 ILE 826 HG12 -1.61 -0.09 0.02 -0.04 1.49 -0.23 3ituB1 ILE 826 HG13 -1.17 0.12 0.08 -0.04 1.21 0.19 3ituB1 ILE 826 HG23 -1.76 -0.02 -0.09 -0.04 0.93 -0.98 3ituB1 ILE 826 HD13 -1.03 -0.01 -0.07 -0.04 0.88 -0.27 3ituB1 TYR 827 H -0.57 0.71 -0.06 -0.55 8.29 7.82 3ituB1 TYR 827 HA -0.85 -0.03 0.57 -0.75 4.56 3.50 3ituB1 TYR 827 HB2 -0.32 0.17 0.13 -0.04 3.06 2.99 3ituB1 TYR 827 HB3 -0.82 -0.04 0.02 -0.04 2.98 2.10 3ituB1 TYR 827 HD2 -0.39 0.13 0.04 -0.04 7.15 6.89 3ituB1 TYR 827 HE2 -0.17 -0.01 -0.00 -0.04 6.85 6.62 3ituB1 LYS 828 H -0.18 0.73 -0.04 -0.55 8.42 8.38 3ituB1 LYS 828 HA 0.00 -0.01 0.64 -0.75 4.32 4.20 3ituB1 LYS 828 HB2 -0.02 0.09 0.18 -0.04 1.87 2.08 3ituB1 LYS 828 HB3 -0.07 0.05 0.18 -0.04 1.79 1.91 3ituB1 LYS 828 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.27 3ituB1 LYS 828 HG3 0.05 -0.04 0.09 -0.04 1.46 1.52 3ituB1 LYS 828 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3ituB1 LYS 828 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 3ituB1 LYS 828 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 3ituB1 LYS 828 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 3ituB1 GLU 829 H -0.19 0.61 -0.07 -0.55 8.60 8.40 3ituB1 GLU 829 HA -0.00 0.03 0.71 -0.75 4.29 4.28 3ituB1 GLU 829 HB2 -0.08 -0.05 0.20 -0.04 2.09 2.12 3ituB1 GLU 829 HB3 -0.19 0.13 0.24 -0.04 1.99 2.13 3ituB1 GLU 829 HG2 0.15 0.09 -0.04 -0.04 2.34 2.50 3ituB1 GLU 829 HG3 0.07 0.03 0.19 -0.04 2.34 2.59 3ituB1 PHE 830 H -0.19 0.72 0.12 -0.55 8.34 8.44 3ituB1 PHE 830 HA -0.08 -0.07 0.50 -0.75 4.62 4.21 3ituB1 PHE 830 HB2 -0.45 0.12 0.26 -0.04 3.15 3.03 3ituB1 PHE 830 HB3 -0.08 -0.01 0.07 -0.04 3.06 2.99 3ituB1 PHE 830 HD2 -0.17 0.05 -0.03 -0.04 7.28 7.09 3ituB1 PHE 830 HE2 -0.25 -0.03 -0.04 -0.04 7.38 7.01 3ituB1 PHE 830 HZ -0.29 -0.02 -0.03 -0.04 7.32 6.94 3ituB1 PHE 831 H -0.20 0.71 -0.03 -0.55 8.34 8.27 3ituB1 PHE 831 HA 0.10 0.22 0.54 -0.75 4.62 4.73 3ituB1 PHE 831 HB2 0.08 0.10 0.13 -0.04 3.15 3.42 3ituB1 PHE 831 HB3 0.07 -0.12 0.07 -0.04 3.06 3.04 3ituB1 PHE 831 HD2 0.12 -0.02 -0.24 -0.04 7.28 7.09 3ituB1 PHE 831 HE2 0.11 0.03 -0.14 -0.04 7.38 7.33 3ituB1 PHE 831 HZ -0.10 -0.08 -0.08 -0.04 7.32 7.02 3ituB1 SER 832 H 0.13 0.57 -0.05 -0.55 8.46 8.57 3ituB1 SER 832 HA 0.08 -0.02 0.69 -0.75 4.49 4.49 3ituB1 SER 832 HB2 0.04 0.20 0.28 -0.04 3.95 4.43 3ituB1 SER 832 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 3ituB1 GLN 833 H 0.04 0.54 -0.01 -0.55 8.47 8.50 3ituB1 GLN 833 HA -0.18 0.03 0.61 -0.75 4.36 4.06 3ituB1 GLN 833 HB2 -0.14 0.10 0.26 -0.04 2.15 2.33 3ituB1 GLN 833 HB3 -0.01 0.16 0.28 -0.04 2.02 2.41 3ituB1 GLN 833 HG2 0.01 0.01 -0.25 -0.04 2.40 2.13 3ituB1 GLN 833 HG3 -0.42 -0.01 0.08 -0.04 2.39 2.00 3ituB1 GLN 833 HE21 0.05 -0.21 0.04 -0.04 6.97 6.81 3ituB1 GLN 833 HE22 0.13 0.09 -0.03 -0.04 7.69 7.84 3ituB1 GLY 834 H 0.12 0.64 0.11 -0.55 8.43 8.76 3ituB1 GLY 834 HA2 0.09 -0.12 0.46 -0.51 4.01 3.93 3ituB1 GLY 834 HA3 0.12 0.38 0.43 -0.51 4.01 4.44 3ituB1 ASP 835 H 0.09 0.57 -0.12 -0.55 8.40 8.39 3ituB1 ASP 835 HA 0.05 -0.02 0.44 -0.75 4.63 4.36 3ituB1 ASP 835 HB2 0.06 0.12 0.26 -0.04 2.71 3.11 3ituB1 ASP 835 HB3 0.05 -0.04 0.09 -0.04 2.70 2.76 3ituB1 LEU 836 H 0.05 0.50 -0.09 -0.55 8.37 8.27 3ituB1 LEU 836 HA 0.07 0.01 0.44 -0.75 4.35 4.12 3ituB1 LEU 836 HB2 0.02 0.11 0.22 -0.04 1.64 1.94 3ituB1 LEU 836 HB3 0.06 0.17 0.20 -0.04 1.64 2.03 3ituB1 LEU 836 HG 0.37 -0.03 -0.10 -0.04 1.64 1.84 3ituB1 LEU 836 HD13 0.12 -0.01 0.05 -0.04 0.93 1.04 3ituB1 LEU 836 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 3ituB1 GLU 837 H 0.13 0.51 -0.15 -0.55 8.60 8.55 3ituB1 GLU 837 HA 0.17 -0.02 0.45 -0.75 4.29 4.14 3ituB1 GLU 837 HB2 0.12 0.15 0.21 -0.04 2.09 2.52 3ituB1 GLU 837 HB3 0.10 -0.02 -0.17 -0.04 1.99 1.86 3ituB1 GLU 837 HG2 0.28 -0.04 -0.03 -0.04 2.34 2.51 3ituB1 GLU 837 HG3 0.36 0.13 0.02 -0.04 2.34 2.81 3ituB1 LYS 838 H 0.07 0.63 0.03 -0.55 8.42 8.59 3ituB1 LYS 838 HA 0.04 0.20 0.60 -0.75 4.32 4.40 3ituB1 LYS 838 HB2 0.04 0.10 0.21 -0.04 1.87 2.18 3ituB1 LYS 838 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 3ituB1 LYS 838 HG2 0.03 -0.02 0.12 -0.04 1.46 1.55 3ituB1 LYS 838 HG3 0.05 0.13 0.16 -0.04 1.46 1.76 3ituB1 LYS 838 HD2 0.03 -0.00 0.04 -0.04 1.69 1.71 3ituB1 LYS 838 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 3ituB1 LYS 838 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3ituB1 LYS 838 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 3ituB1 ALA 839 H 0.06 0.39 -0.23 -0.55 8.40 8.08 3ituB1 ALA 839 HA 0.03 0.02 0.36 -0.75 4.34 4.00 3ituB1 ALA 839 HB3 0.04 0.00 0.11 -0.04 1.41 1.53 3ituB1 MET 840 H 0.06 0.52 -0.08 -0.55 8.47 8.42 3ituB1 MET 840 HA 0.03 0.04 0.62 -0.75 4.52 4.45 3ituB1 MET 840 HB2 0.05 0.00 0.11 -0.04 2.15 2.26 3ituB1 MET 840 HB3 0.00 -0.05 0.10 -0.04 2.03 2.04 3ituB1 MET 840 HG2 0.04 -0.05 0.05 -0.04 2.63 2.63 3ituB1 MET 840 HG3 0.08 0.12 0.10 -0.04 2.56 2.82 3ituB1 MET 840 HE3 -0.15 -0.01 -0.05 -0.04 2.10 1.85 3ituB1 GLY 841 H 0.03 0.37 -0.53 -0.55 8.43 7.75 3ituB1 GLY 841 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 3ituB1 GLY 841 HA3 0.01 0.06 0.61 -0.51 4.01 4.18 3ituB1 ASN 842 H 0.03 0.52 -0.02 -0.55 8.53 8.51 3ituB1 ASN 842 HA 0.01 0.14 0.87 -0.75 4.76 5.03 3ituB1 ASN 842 HB2 0.04 -0.04 -0.02 -0.04 2.88 2.81 3ituB1 ASN 842 HB3 0.01 -0.06 -0.03 -0.04 2.79 2.67 3ituB1 ASN 842 HD21 -0.07 0.09 -0.18 -0.04 7.03 6.82 3ituB1 ASN 842 HD22 -0.05 -0.10 -0.09 -0.04 7.74 7.46 3ituB1 ARG 843 H 0.01 0.12 0.05 -0.55 8.46 8.10 3ituB1 ARG 843 HA 0.03 0.27 0.98 -0.75 4.34 4.86 3ituB1 ARG 843 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 3ituB1 ARG 843 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 3ituB1 ARG 843 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 3ituB1 ARG 843 HG3 0.02 0.12 -0.05 -0.04 1.67 1.72 3ituB1 ARG 843 HD2 0.02 0.06 -0.03 -0.04 3.22 3.22 3ituB1 ARG 843 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3ituB1 PRO 844 HA 0.05 -0.01 0.50 -0.51 4.44 4.47 3ituB1 PRO 844 HB2 0.06 0.05 -0.12 -0.04 2.28 2.23 3ituB1 PRO 844 HB3 0.07 0.02 0.07 -0.04 2.02 2.15 3ituB1 PRO 844 HG2 0.04 -0.02 -0.02 -0.04 2.03 1.99 3ituB1 PRO 844 HG3 0.05 0.06 0.04 -0.04 2.03 2.14 3ituB1 PRO 844 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 3ituB1 PRO 844 HD3 0.05 0.27 0.04 -0.04 3.65 3.97 3ituB1 MET 845 H 0.02 0.06 0.11 -0.55 8.47 8.11 3ituB1 MET 845 HA 0.02 0.11 0.52 -0.75 4.52 4.41 3ituB1 MET 845 HB2 -0.03 -0.07 -0.00 -0.04 2.15 2.01 3ituB1 MET 845 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.97 3ituB1 MET 845 HG2 -0.01 0.07 0.07 -0.04 2.63 2.72 3ituB1 MET 845 HG3 -0.01 0.03 0.10 -0.04 2.56 2.64 3ituB1 MET 845 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 3ituB1 GLU 846 H 0.03 0.17 0.14 -0.55 8.60 8.39 3ituB1 GLU 846 HA 0.05 0.16 0.36 -0.75 4.29 4.10 3ituB1 GLU 846 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 3ituB1 GLU 846 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 3ituB1 GLU 846 HG2 0.06 -0.04 -0.26 -0.04 2.34 2.06 3ituB1 GLU 846 HG3 0.03 0.02 0.00 -0.04 2.34 2.36 3ituB1 MET 847 H 0.07 0.07 -0.17 -0.55 8.47 7.89 3ituB1 MET 847 HA 0.21 0.09 0.33 -0.75 4.52 4.41 3ituB1 MET 847 HB2 0.32 0.04 0.07 -0.04 2.15 2.54 3ituB1 MET 847 HB3 0.13 -0.00 0.06 -0.04 2.03 2.17 3ituB1 MET 847 HG2 -0.03 -0.10 -0.09 -0.04 2.63 2.37 3ituB1 MET 847 HG3 -0.14 0.05 -0.37 -0.04 2.56 2.06 3ituB1 MET 847 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10 3ituB1 MET 848 H 0.10 0.36 -0.71 -0.55 8.47 7.67 3ituB1 MET 848 HA 0.39 0.18 0.79 -0.75 4.52 5.13 3ituB1 MET 848 HB2 0.04 -0.00 0.01 -0.04 2.15 2.15 3ituB1 MET 848 HB3 0.08 0.09 0.16 -0.04 2.03 2.32 3ituB1 MET 848 HG2 -0.42 0.09 -0.26 -0.04 2.63 2.00 3ituB1 MET 848 HG3 -0.26 -0.11 -0.16 -0.04 2.56 1.99 3ituB1 MET 848 HE3 -0.64 -0.04 0.01 -0.04 2.10 1.39 3ituB1 ASP 849 H 0.16 0.54 -0.21 -0.55 8.40 8.34 3ituB1 ASP 849 HA 0.05 0.11 0.72 -0.75 4.63 4.76 3ituB1 ASP 849 HB2 0.05 0.14 -0.02 -0.04 2.71 2.84 3ituB1 ASP 849 HB3 0.03 0.02 0.24 -0.04 2.70 2.95 3ituB1 ARG 850 H -0.16 0.26 0.16 -0.55 8.46 8.17 3ituB1 ARG 850 HA -1.26 0.10 0.29 -0.75 4.34 2.71 3ituB1 ARG 850 HB2 -0.51 0.04 0.13 -0.04 1.90 1.51 3ituB1 ARG 850 HB3 -0.69 0.01 0.11 -0.04 1.80 1.19 3ituB1 ARG 850 HG2 -0.11 -0.03 0.09 -0.04 1.67 1.58 3ituB1 ARG 850 HG3 -0.13 0.04 -0.22 -0.04 1.67 1.32 3ituB1 ARG 850 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 3ituB1 ARG 850 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 3ituB1 GLU 851 H -0.11 -0.03 -0.47 -0.55 8.60 7.44 3ituB1 GLU 851 HA -0.07 0.22 0.75 -0.75 4.29 4.44 3ituB1 GLU 851 HB2 -0.03 -0.04 0.00 -0.04 2.09 1.98 3ituB1 GLU 851 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 3ituB1 GLU 851 HG2 -0.05 -0.09 -0.05 -0.04 2.34 2.11 3ituB1 GLU 851 HG3 -0.02 0.02 0.00 -0.04 2.34 2.31 3ituB1 LYS 852 H -0.06 0.20 -0.10 -0.55 8.42 7.90 3ituB1 LYS 852 HA -0.00 0.20 0.90 -0.75 4.32 4.67 3ituB1 LYS 852 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 3ituB1 LYS 852 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.67 3ituB1 LYS 852 HG2 0.00 0.03 -0.03 -0.04 1.46 1.43 3ituB1 LYS 852 HG3 -0.01 -0.04 -0.29 -0.04 1.46 1.08 3ituB1 LYS 852 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 3ituB1 LYS 852 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3ituB1 LYS 852 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3ituB1 LYS 852 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 3ituB1 ALA 853 H -0.04 0.59 0.18 -0.55 8.40 8.58 3ituB1 ALA 853 HA 0.08 -0.10 0.26 -0.75 4.34 3.82 3ituB1 ALA 853 HB3 0.15 0.00 -0.02 -0.04 1.41 1.50 3ituB1 TYR 854 H 0.09 0.09 0.08 -0.55 8.29 8.00 3ituB1 TYR 854 HA -0.09 0.23 0.87 -0.75 4.56 4.82 3ituB1 TYR 854 HB2 -0.04 0.18 0.01 -0.04 3.06 3.17 3ituB1 TYR 854 HB3 -0.07 -0.12 0.22 -0.04 2.98 2.96 3ituB1 TYR 854 HD2 -0.04 0.00 0.06 -0.04 7.15 7.13 3ituB1 TYR 854 HE2 0.05 0.08 -0.02 -0.04 6.85 6.92 3ituB1 ILE 855 H -0.39 0.30 0.00 -0.55 8.25 7.62 3ituB1 ILE 855 HA -0.65 -0.03 0.17 -0.75 4.18 2.92 3ituB1 ILE 855 HB -0.54 0.08 0.10 -0.04 1.89 1.49 3ituB1 ILE 855 HG12 -1.14 -0.04 -0.01 -0.04 1.49 0.26 3ituB1 ILE 855 HG13 -0.19 0.06 -0.02 -0.04 1.21 1.02 3ituB1 ILE 855 HG23 -0.49 -0.00 -0.12 -0.04 0.93 0.28 3ituB1 ILE 855 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 3ituB1 PRO 856 HA -0.46 0.06 0.30 -0.51 4.44 3.83 3ituB1 PRO 856 HB2 -0.25 0.04 0.03 -0.04 2.28 2.05 3ituB1 PRO 856 HB3 -0.05 0.12 0.09 -0.04 2.02 2.13 3ituB1 PRO 856 HG2 -1.06 0.15 0.08 -0.04 2.03 1.16 3ituB1 PRO 856 HG3 -1.98 0.07 0.06 -0.04 2.03 0.14 3ituB1 PRO 856 HD2 -2.03 0.07 -0.23 -0.04 3.68 1.45 3ituB1 PRO 856 HD3 -1.81 0.07 0.03 -0.04 3.65 1.89 3ituB1 GLU 857 H -0.29 0.27 -0.11 -0.55 8.60 7.93 3ituB1 GLU 857 HA -0.02 0.07 0.44 -0.75 4.29 4.03 3ituB1 GLU 857 HB2 0.14 0.08 0.11 -0.04 2.09 2.38 3ituB1 GLU 857 HB3 0.07 -0.01 -0.01 -0.04 1.99 1.99 3ituB1 GLU 857 HG2 0.14 0.01 0.00 -0.04 2.34 2.45 3ituB1 GLU 857 HG3 0.45 -0.00 0.04 -0.04 2.34 2.78 3ituB1 LEU 858 H -0.16 0.43 -0.13 -0.55 8.37 7.96 3ituB1 LEU 858 HA 0.01 0.01 0.52 -0.75 4.35 4.13 3ituB1 LEU 858 HB2 -0.22 0.10 0.07 -0.04 1.64 1.55 3ituB1 LEU 858 HB3 0.08 -0.02 0.01 -0.04 1.64 1.67 3ituB1 LEU 858 HG 0.00 0.03 -0.01 -0.04 1.64 1.63 3ituB1 LEU 858 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 3ituB1 LEU 858 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.92 3ituB1 GLN 859 H -0.40 0.75 -0.06 -0.55 8.47 8.21 3ituB1 GLN 859 HA -0.20 -0.01 0.40 -0.75 4.36 3.79 3ituB1 GLN 859 HB2 -1.27 0.12 0.14 -0.04 2.15 1.10 3ituB1 GLN 859 HB3 -1.24 -0.02 -0.01 -0.04 2.02 0.71 3ituB1 GLN 859 HG2 -0.41 0.01 0.04 -0.04 2.40 2.00 3ituB1 GLN 859 HG3 -1.16 0.00 -0.01 -0.04 2.39 1.19 3ituB1 GLN 859 HE21 -0.22 -0.01 -0.02 -0.04 6.97 6.68 3ituB1 GLN 859 HE22 -0.38 0.05 -0.02 -0.04 7.69 7.30 3ituB1 ILE 860 H -0.25 0.71 0.01 -0.55 8.25 8.18 3ituB1 ILE 860 HA -0.05 -0.01 0.51 -0.75 4.18 3.87 3ituB1 ILE 860 HB -0.03 0.06 0.17 -0.04 1.89 2.05 3ituB1 ILE 860 HG12 0.15 0.01 0.06 -0.04 1.49 1.67 3ituB1 ILE 860 HG13 0.00 0.02 0.11 -0.04 1.21 1.29 3ituB1 ILE 860 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.82 3ituB1 ILE 860 HD13 0.11 -0.01 -0.20 -0.04 0.88 0.74 3ituB1 SER 861 H -0.05 0.57 -0.28 -0.55 8.46 8.16 3ituB1 SER 861 HA -0.16 0.01 0.31 -0.75 4.49 3.89 3ituB1 SER 861 HB2 0.06 0.04 0.13 -0.04 3.95 4.14 3ituB1 SER 861 HB3 0.07 0.12 0.21 -0.04 3.93 4.29 3ituB1 PHE 862 H 0.11 0.60 -0.02 -0.55 8.34 8.48 3ituB1 PHE 862 HA 0.00 -0.02 0.43 -0.75 4.62 4.28 3ituB1 PHE 862 HB2 -0.03 0.02 0.12 -0.04 3.15 3.22 3ituB1 PHE 862 HB3 -0.10 0.14 0.17 -0.04 3.06 3.23 3ituB1 PHE 862 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.17 3ituB1 PHE 862 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 3ituB1 PHE 862 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 3ituB1 MET 863 H 0.04 0.68 -0.07 -0.55 8.47 8.57 3ituB1 MET 863 HA -0.08 -0.08 0.64 -0.75 4.52 4.25 3ituB1 MET 863 HB2 0.02 0.12 0.18 -0.04 2.15 2.42 3ituB1 MET 863 HB3 0.04 -0.01 0.05 -0.04 2.03 2.07 3ituB1 MET 863 HG2 0.12 -0.01 0.06 -0.04 2.63 2.76 3ituB1 MET 863 HG3 0.18 -0.05 0.04 -0.04 2.56 2.69 3ituB1 MET 863 HE3 0.29 -0.02 -0.05 -0.04 2.10 2.28 3ituB1 GLU 864 H -0.17 0.82 0.04 -0.55 8.60 8.75 3ituB1 GLU 864 HA -0.08 0.03 0.50 -0.75 4.29 3.98 3ituB1 GLU 864 HB2 -0.60 0.01 0.05 -0.04 2.09 1.52 3ituB1 GLU 864 HB3 -0.16 -0.04 0.05 -0.04 1.99 1.79 3ituB1 GLU 864 HG2 -0.06 -0.07 0.02 -0.04 2.34 2.19 3ituB1 GLU 864 HG3 -0.13 0.38 0.14 -0.04 2.34 2.68 3ituB1 HIS 865 H -0.28 0.68 -0.01 -0.55 8.41 8.25 3ituB1 HIS 865 HA -0.09 0.17 0.74 -0.75 4.63 4.70 3ituB1 HIS 865 HB2 -0.08 0.03 0.06 -0.04 3.26 3.24 3ituB1 HIS 865 HB3 -0.09 -0.06 0.06 -0.04 3.20 3.07 3ituB1 HIS 865 HD2 -0.04 0.08 -0.15 -0.04 6.97 6.81 3ituB1 HIS 865 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 3ituB1 ILE 866 H -0.26 0.40 -0.08 -0.55 8.25 7.75 3ituB1 ILE 866 HA -0.16 0.16 0.87 -0.75 4.18 4.29 3ituB1 ILE 866 HB -1.11 0.12 0.22 -0.04 1.89 1.07 3ituB1 ILE 866 HG12 -0.07 0.01 -0.06 -0.04 1.49 1.33 3ituB1 ILE 866 HG13 -0.10 -0.06 -0.34 -0.04 1.21 0.66 3ituB1 ILE 866 HG23 -0.26 -0.02 -0.10 -0.04 0.93 0.51 3ituB1 ILE 866 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.91 3ituB1 ALA 867 H -0.51 0.53 0.28 -0.55 8.40 8.15 3ituB1 ALA 867 HA -0.11 0.03 0.25 -0.75 4.34 3.75 3ituB1 ALA 867 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 3ituB1 MET 868 H -0.01 0.75 0.11 -0.55 8.47 8.76 3ituB1 MET 868 HA 0.22 -0.06 0.23 -0.75 4.52 4.16 3ituB1 MET 868 HB2 0.06 0.22 0.17 -0.04 2.15 2.56 3ituB1 MET 868 HB3 0.23 -0.07 -0.00 -0.04 2.03 2.14 3ituB1 MET 868 HG2 -0.09 -0.08 -0.10 -0.04 2.63 2.32 3ituB1 MET 868 HG3 0.00 0.01 -0.03 -0.04 2.56 2.50 3ituB1 MET 868 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 3ituB1 PRO 869 HA 0.19 -0.02 0.47 -0.51 4.44 4.57 3ituB1 PRO 869 HB2 0.10 0.10 -0.06 -0.04 2.28 2.38 3ituB1 PRO 869 HB3 0.27 -0.04 0.04 -0.04 2.02 2.25 3ituB1 PRO 869 HG2 -0.06 0.20 -0.16 -0.04 2.03 1.96 3ituB1 PRO 869 HG3 0.06 -0.01 0.00 -0.04 2.03 2.05 3ituB1 PRO 869 HD2 -0.02 0.02 -0.85 -0.04 3.68 2.80 3ituB1 PRO 869 HD3 0.04 0.22 -0.08 -0.04 3.65 3.79 3ituB1 ILE 870 H 0.04 0.52 -0.30 -0.55 8.25 7.95 3ituB1 ILE 870 HA 0.10 0.00 0.36 -0.75 4.18 3.90 3ituB1 ILE 870 HB -0.31 0.19 0.15 -0.04 1.89 1.89 3ituB1 ILE 870 HG12 -0.33 -0.07 -0.04 -0.04 1.49 1.01 3ituB1 ILE 870 HG13 0.08 0.01 -0.01 -0.04 1.21 1.25 3ituB1 ILE 870 HG23 -0.61 -0.02 -0.24 -0.04 0.93 0.02 3ituB1 ILE 870 HD13 -0.35 -0.00 -0.16 -0.04 0.88 0.32 3ituB1 TYR 871 H 0.06 0.52 -0.02 -0.55 8.29 8.30 3ituB1 TYR 871 HA 0.08 0.03 0.51 -0.75 4.56 4.43 3ituB1 TYR 871 HB2 0.17 0.08 0.03 -0.04 3.06 3.30 3ituB1 TYR 871 HB3 0.13 -0.11 -0.08 -0.04 2.98 2.88 3ituB1 TYR 871 HD2 0.02 0.04 -0.08 -0.04 7.15 7.10 3ituB1 TYR 871 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.67 3ituB1 LYS 872 H 0.21 0.60 -0.20 -0.55 8.42 8.48 3ituB1 LYS 872 HA -0.27 -0.01 0.52 -0.75 4.32 3.80 3ituB1 LYS 872 HB2 -0.10 0.03 0.05 -0.04 1.87 1.81 3ituB1 LYS 872 HB3 0.04 0.14 0.16 -0.04 1.79 2.09 3ituB1 LYS 872 HG2 -0.11 -0.02 -0.04 -0.04 1.46 1.25 3ituB1 LYS 872 HG3 -0.08 0.02 -0.18 -0.04 1.46 1.18 3ituB1 LYS 872 HD2 -0.25 -0.06 0.05 -0.04 1.69 1.39 3ituB1 LYS 872 HD3 -0.68 -0.02 0.01 -0.04 1.68 0.95 3ituB1 LYS 872 HE2 -0.15 -0.01 -0.03 -0.04 2.99 2.75 3ituB1 LYS 872 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.82 3ituB1 LEU 873 H 0.05 0.65 -0.05 -0.55 8.37 8.48 3ituB1 LEU 873 HA -0.05 0.01 0.43 -0.75 4.35 3.99 3ituB1 LEU 873 HB2 0.01 0.18 0.12 -0.04 1.64 1.91 3ituB1 LEU 873 HB3 -0.05 -0.06 -0.10 -0.04 1.64 1.39 3ituB1 LEU 873 HG -0.02 0.10 0.04 -0.04 1.64 1.72 3ituB1 LEU 873 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.62 3ituB1 LEU 873 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.46 3ituB1 LEU 874 H 0.04 0.49 -0.25 -0.55 8.37 8.10 3ituB1 LEU 874 HA 0.13 0.00 0.36 -0.75 4.35 4.09 3ituB1 LEU 874 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 3ituB1 LEU 874 HB3 0.14 0.06 0.07 -0.04 1.64 1.87 3ituB1 LEU 874 HG 0.09 -0.03 -0.08 -0.04 1.64 1.57 3ituB1 LEU 874 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3ituB1 LEU 874 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 3ituB1 GLN 875 H 0.07 0.54 -0.26 -0.55 8.47 8.27 3ituB1 GLN 875 HA 0.08 0.10 0.25 -0.75 4.36 4.04 3ituB1 GLN 875 HB2 0.07 -0.03 -0.01 -0.04 2.15 2.14 3ituB1 GLN 875 HB3 -0.05 0.15 0.16 -0.04 2.02 2.24 3ituB1 GLN 875 HG2 -0.01 0.06 -0.33 -0.04 2.40 2.08 3ituB1 GLN 875 HG3 0.04 -0.08 0.01 -0.04 2.39 2.31 3ituB1 GLN 875 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3ituB1 GLN 875 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 3ituB1 ASP 876 H -0.03 0.58 -0.12 -0.55 8.40 8.28 3ituB1 ASP 876 HA -0.04 -0.02 0.42 -0.75 4.63 4.24 3ituB1 ASP 876 HB2 -0.06 0.08 0.16 -0.04 2.71 2.85 3ituB1 ASP 876 HB3 -0.06 0.04 0.00 -0.04 2.70 2.63 3ituB1 LEU 877 H -0.04 0.37 -0.36 -0.55 8.37 7.79 3ituB1 LEU 877 HA -0.22 0.07 0.59 -0.75 4.35 4.04 3ituB1 LEU 877 HB2 -0.09 0.11 0.12 -0.04 1.64 1.74 3ituB1 LEU 877 HB3 -0.69 -0.10 0.01 -0.04 1.64 0.81 3ituB1 LEU 877 HG -0.11 0.04 -0.02 -0.04 1.64 1.51 3ituB1 LEU 877 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 3ituB1 LEU 877 HD23 -0.15 -0.03 -0.09 -0.04 0.89 0.57 3ituB1 PHE 878 H 0.06 0.51 -0.13 -0.55 8.34 8.22 3ituB1 PHE 878 HA -0.04 0.18 0.86 -0.75 4.62 4.86 3ituB1 PHE 878 HB2 -0.07 0.01 0.14 -0.04 3.15 3.19 3ituB1 PHE 878 HB3 -0.08 -0.12 0.05 -0.04 3.06 2.87 3ituB1 PHE 878 HD2 -0.25 0.08 0.02 -0.04 7.28 7.09 3ituB1 PHE 878 HE2 -1.24 -0.01 -0.07 -0.04 7.38 6.02 3ituB1 PHE 878 HZ -0.69 -0.07 -0.08 -0.04 7.32 6.44 3ituB1 PRO 879 HA 0.05 0.11 0.43 -0.51 4.44 4.52 3ituB1 PRO 879 HB2 0.06 -0.03 0.10 -0.04 2.28 2.37 3ituB1 PRO 879 HB3 0.04 -0.00 0.11 -0.04 2.02 2.13 3ituB1 PRO 879 HG2 0.03 0.01 0.08 -0.04 2.03 2.12 3ituB1 PRO 879 HG3 0.02 0.13 0.06 -0.04 2.03 2.19 3ituB1 PRO 879 HD2 0.08 0.06 0.18 -0.04 3.68 3.96 3ituB1 PRO 879 HD3 -0.01 0.31 -0.14 -0.04 3.65 3.77 3ituB1 LYS 880 H 0.12 0.16 -0.21 -0.55 8.42 7.94 3ituB1 LYS 880 HA 0.09 0.03 0.44 -0.75 4.32 4.12 3ituB1 LYS 880 HB2 0.10 0.04 0.03 -0.04 1.87 1.99 3ituB1 LYS 880 HB3 0.11 0.02 0.09 -0.04 1.79 1.97 3ituB1 LYS 880 HG2 0.06 -0.05 0.07 -0.04 1.46 1.50 3ituB1 LYS 880 HG3 0.08 -0.05 0.06 -0.04 1.46 1.51 3ituB1 LYS 880 HD2 0.07 0.03 0.10 -0.04 1.69 1.84 3ituB1 LYS 880 HD3 0.03 0.18 0.14 -0.04 1.68 2.00 3ituB1 LYS 880 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3ituB1 LYS 880 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 3ituB1 ALA 881 H 0.11 0.66 -0.31 -0.55 8.40 8.32 3ituB1 ALA 881 HA -0.09 0.07 0.72 -0.75 4.34 4.28 3ituB1 ALA 881 HB3 0.04 0.04 -0.07 -0.04 1.41 1.38 3ituB1 ALA 882 H 0.06 0.67 -0.16 -0.55 8.40 8.42 3ituB1 ALA 882 HA 0.09 -0.01 0.45 -0.75 4.34 4.11 3ituB1 ALA 882 HB3 0.06 0.02 0.12 -0.04 1.41 1.56 3ituB1 GLU 883 H 0.03 0.24 -0.31 -0.55 8.60 8.01 3ituB1 GLU 883 HA 0.03 0.01 0.23 -0.75 4.29 3.81 3ituB1 GLU 883 HB2 0.03 -0.00 0.03 -0.04 2.09 2.11 3ituB1 GLU 883 HB3 0.05 -0.00 0.07 -0.04 1.99 2.07 3ituB1 GLU 883 HG2 0.03 0.10 0.04 -0.04 2.34 2.48 3ituB1 GLU 883 HG3 -0.09 0.05 -0.13 -0.04 2.34 2.12 3ituB1 LEU 884 H -0.12 0.44 -0.26 -0.55 8.37 7.88 3ituB1 LEU 884 HA -0.19 0.14 0.54 -0.75 4.35 4.08 3ituB1 LEU 884 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 3ituB1 LEU 884 HB3 -0.25 -0.03 0.03 -0.04 1.64 1.35 3ituB1 LEU 884 HG -0.66 -0.06 0.09 -0.04 1.64 0.96 3ituB1 LEU 884 HD13 -0.37 -0.00 0.02 -0.04 0.93 0.54 3ituB1 LEU 884 HD23 -0.41 0.01 0.04 -0.04 0.89 0.48 3ituB1 TYR 885 H 0.14 0.35 -0.05 -0.55 8.29 8.18 3ituB1 TYR 885 HA 0.05 0.00 0.37 -0.75 4.56 4.23 3ituB1 TYR 885 HB2 0.10 0.11 -0.15 -0.04 3.06 3.08 3ituB1 TYR 885 HB3 0.04 0.13 0.12 -0.04 2.98 3.23 3ituB1 TYR 885 HD2 0.08 0.02 -0.12 -0.04 7.15 7.08 3ituB1 TYR 885 HE2 0.05 0.00 -0.08 -0.04 6.85 6.78 3ituB1 GLU 886 H 0.08 0.55 -0.13 -0.55 8.60 8.56 3ituB1 GLU 886 HA -0.16 -0.00 0.42 -0.75 4.29 3.79 3ituB1 GLU 886 HB2 0.02 0.11 0.08 -0.04 2.09 2.26 3ituB1 GLU 886 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 3ituB1 GLU 886 HG2 0.17 0.19 0.02 -0.04 2.34 2.68 3ituB1 GLU 886 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.30 3ituB1 ARG 887 H -0.08 0.48 -0.28 -0.55 8.46 8.02 3ituB1 ARG 887 HA -0.04 -0.05 0.45 -0.75 4.34 3.95 3ituB1 ARG 887 HB2 -0.11 0.11 0.26 -0.04 1.90 2.12 3ituB1 ARG 887 HB3 -0.06 0.10 -0.07 -0.04 1.80 1.73 3ituB1 ARG 887 HG2 -0.01 -0.15 -0.01 -0.04 1.67 1.46 3ituB1 ARG 887 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 3ituB1 ARG 887 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 3ituB1 ARG 887 HD3 -0.00 0.15 0.05 -0.04 3.22 3.37 3ituB1 VAL 888 H -0.19 0.51 -0.06 -0.55 8.24 7.95 3ituB1 VAL 888 HA -0.07 0.24 0.49 -0.75 4.13 4.04 3ituB1 VAL 888 HB -0.14 0.03 0.11 -0.04 2.12 2.07 3ituB1 VAL 888 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.80 3ituB1 VAL 888 HG23 -0.43 0.09 -0.14 -0.04 0.95 0.42 3ituB1 ALA 889 H -0.31 0.59 -0.18 -0.55 8.40 7.95 3ituB1 ALA 889 HA -0.13 -0.02 0.29 -0.75 4.34 3.73 3ituB1 ALA 889 HB3 -0.35 0.02 0.08 -0.04 1.41 1.12 3ituB1 SER 890 H -0.08 0.66 -0.15 -0.55 8.46 8.35 3ituB1 SER 890 HA 0.00 -0.04 0.39 -0.75 4.49 4.10 3ituB1 SER 890 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 3ituB1 SER 890 HB3 -0.00 0.18 0.24 -0.04 3.93 4.30 3ituB1 ASN 891 H 0.05 0.65 -0.26 -0.55 8.53 8.42 3ituB1 ASN 891 HA 0.23 -0.09 0.39 -0.75 4.76 4.54 3ituB1 ASN 891 HB2 0.11 0.21 0.20 -0.04 2.88 3.37 3ituB1 ASN 891 HB3 0.26 -0.14 -0.00 -0.04 2.79 2.88 3ituB1 ASN 891 HD21 -0.00 0.28 -0.34 -0.04 7.03 6.92 3ituB1 ASN 891 HD22 0.01 0.33 -0.10 -0.04 7.74 7.94 3ituB1 ARG 892 H 0.14 0.68 -0.03 -0.55 8.46 8.69 3ituB1 ARG 892 HA 0.38 -0.05 0.46 -0.75 4.34 4.38 3ituB1 ARG 892 HB2 0.09 0.02 0.12 -0.04 1.90 2.09 3ituB1 ARG 892 HB3 0.06 0.20 0.20 -0.04 1.80 2.21 3ituB1 ARG 892 HG2 0.09 -0.09 0.06 -0.04 1.67 1.68 3ituB1 ARG 892 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 3ituB1 ARG 892 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3ituB1 ARG 892 HD3 0.05 0.06 -0.17 -0.04 3.22 3.12 3ituB1 GLU 893 H 0.08 0.55 -0.24 -0.55 8.60 8.44 3ituB1 GLU 893 HA 0.06 -0.02 0.33 -0.75 4.29 3.89 3ituB1 GLU 893 HB2 0.01 0.14 0.20 -0.04 2.09 2.40 3ituB1 GLU 893 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.95 3ituB1 GLU 893 HG2 0.01 0.19 0.03 -0.04 2.34 2.53 3ituB1 GLU 893 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 3ituB1 HIS 894 H 0.10 0.63 -0.04 -0.55 8.41 8.54 3ituB1 HIS 894 HA -0.30 -0.03 0.53 -0.75 4.63 4.08 3ituB1 HIS 894 HB2 -0.20 0.15 0.17 -0.04 3.26 3.35 3ituB1 HIS 894 HB3 -0.48 0.11 0.08 -0.04 3.20 2.87 3ituB1 HIS 894 HD2 -0.29 0.01 0.02 -0.04 6.97 6.67 3ituB1 HIS 894 HE1 -1.16 0.00 -0.02 -0.04 7.75 6.53 3ituB1 TRP 895 H 0.29 0.51 -0.17 -0.55 7.97 8.05 3ituB1 TRP 895 HA 0.20 -0.01 0.49 -0.75 4.62 4.54 3ituB1 TRP 895 HB2 0.12 0.20 0.18 -0.04 3.23 3.68 3ituB1 TRP 895 HB3 0.08 -0.05 -0.02 -0.04 3.23 3.20 3ituB1 TRP 895 HD1 0.22 0.09 -0.16 -0.04 7.22 7.33 3ituB1 TRP 895 HE1 0.04 -0.01 -0.13 -0.04 10.20 10.06 3ituB1 TRP 895 HE3 0.13 -0.03 0.01 -0.04 7.59 7.65 3ituB1 TRP 895 HZ2 -0.21 0.11 -0.14 -0.04 7.44 7.16 3ituB1 TRP 895 HZ3 0.19 -0.01 -0.08 -0.04 7.13 7.19 3ituB1 TRP 895 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 3ituB1 THR 896 H 0.19 0.49 -0.14 -0.55 8.28 8.27 3ituB1 THR 896 HA 0.13 -0.00 0.52 -0.75 4.39 4.29 3ituB1 THR 896 HB 0.06 -0.06 0.11 -0.04 4.32 4.39 3ituB1 THR 896 HG23 0.10 0.06 0.05 -0.04 1.22 1.39 3ituB1 LYS 897 H -0.06 0.40 -0.15 -0.55 8.42 8.05 3ituB1 LYS 897 HA -0.01 0.02 0.20 -0.75 4.32 3.78 3ituB1 LYS 897 HB2 -0.18 0.01 0.10 -0.04 1.87 1.75 3ituB1 LYS 897 HB3 -0.39 0.09 0.18 -0.04 1.79 1.63 3ituB1 LYS 897 HG2 -0.38 -0.03 -0.01 -0.04 1.46 1.00 3ituB1 LYS 897 HG3 -0.15 -0.01 -0.11 -0.04 1.46 1.16 3ituB1 LYS 897 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.61 3ituB1 LYS 897 HD3 -0.13 0.00 0.02 -0.04 1.68 1.53 3ituB1 LYS 897 HE2 -0.14 -0.01 -0.00 -0.04 2.99 2.80 3ituB1 LYS 897 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.76 3ituB1 VAL 898 H -0.08 0.48 -0.20 -0.55 8.24 7.90 3ituB1 VAL 898 HA -0.11 0.18 0.94 -0.75 4.13 4.39 3ituB1 VAL 898 HB -0.09 -0.06 0.15 -0.04 2.12 2.08 3ituB1 VAL 898 HG13 -0.33 0.02 -0.03 -0.04 0.97 0.60 3ituB1 VAL 898 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.90 3ituB1 SER 899 H 0.14 0.46 -0.38 -0.55 8.46 8.13 3ituB1 SER 899 HA 0.21 -0.04 0.26 -0.75 4.49 4.17 3ituB1 SER 899 HB2 0.16 0.13 0.16 -0.04 3.95 4.36 3ituB1 SER 899 HB3 0.16 0.17 0.18 -0.04 3.93 4.40 3ituB1 HIS 900 H 0.20 0.22 -0.37 -0.55 8.41 7.92 3ituB1 HIS 900 HA 0.14 0.03 0.19 -0.75 4.63 4.24 3ituB1 HIS 900 HB2 0.05 -0.01 0.07 -0.04 3.26 3.34 3ituB1 HIS 900 HB3 0.05 0.01 0.07 -0.04 3.20 3.29 3ituB1 HIS 900 HD2 0.02 -0.01 -0.21 -0.04 6.97 6.73 3ituB1 HIS 900 HE1 -0.05 0.00 0.07 -0.04 7.75 7.73 3ituB1 LYS 901 H -0.40 0.40 -0.44 -0.55 8.42 7.43 3ituB1 LYS 901 HA -0.14 0.09 0.55 -0.75 4.32 4.07 3ituB1 LYS 901 HB2 -0.17 0.23 0.11 -0.04 1.87 2.00 3ituB1 LYS 901 HB3 -0.23 -0.06 0.07 -0.04 1.79 1.54 3ituB1 LYS 901 HG2 -0.18 -0.03 0.07 -0.04 1.46 1.28 3ituB1 LYS 901 HG3 -0.69 -0.05 0.03 -0.04 1.46 0.71 3ituB1 LYS 901 HD2 -0.23 0.10 0.13 -0.04 1.69 1.65 3ituB1 LYS 901 HD3 -0.13 -0.05 0.04 -0.04 1.68 1.50 3ituB1 LYS 901 HE2 -0.11 0.01 0.03 -0.04 2.99 2.88 3ituB1 LYS 901 HE3 -0.10 -0.02 0.03 -0.04 2.99 2.86 3ituB1 PHE 902 H 0.34 0.55 -0.28 -0.55 8.34 8.40 3ituB1 PHE 902 HA 0.02 0.08 0.55 -0.75 4.62 4.52 3ituB1 PHE 902 HB2 0.06 0.17 0.11 -0.04 3.15 3.45 3ituB1 PHE 902 HB3 0.13 -0.06 0.14 -0.04 3.06 3.24 3ituB1 PHE 902 HD2 -0.02 0.09 0.04 -0.04 7.28 7.35 3ituB1 PHE 902 HE2 0.11 -0.01 -0.03 -0.04 7.38 7.41 3ituB1 PHE 902 HZ 0.19 -0.02 -0.04 -0.04 7.32 7.40 3ituB1 THR 903 H 0.15 0.37 -0.45 -0.55 8.28 7.80 3ituB1 THR 903 HA 0.12 0.09 0.71 -0.75 4.39 4.56 3ituB1 THR 903 HB 0.13 0.12 0.14 -0.04 4.32 4.67 3ituB1 THR 903 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 3ituB1 ILE 904 H 0.03 0.12 -0.02 -0.55 8.25 7.84 3ituB1 ILE 904 HA -0.04 0.11 0.56 -0.75 4.18 4.06 3ituB1 ILE 904 HB -0.03 -0.03 0.12 -0.04 1.89 1.90 3ituB1 ILE 904 HG12 -0.18 0.01 -0.03 -0.04 1.49 1.24 3ituB1 ILE 904 HG13 -0.07 -0.01 -0.06 -0.04 1.21 1.03 3ituB1 ILE 904 HG23 -0.13 0.02 -0.30 -0.04 0.93 0.49 3ituB1 ILE 904 HD13 -0.37 -0.01 0.01 -0.04 0.88 0.46 3ituB1 ARG 905 H 0.02 0.28 0.21 -0.55 8.46 8.42 3ituB1 ARG 905 HA 0.03 0.13 0.74 -0.75 4.34 4.49 3ituB1 ARG 905 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 3ituB1 ARG 905 HB3 0.03 -0.07 0.08 -0.04 1.80 1.80 3ituB1 ARG 905 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.65 3ituB1 ARG 905 HG3 0.06 0.11 -0.20 -0.04 1.67 1.60 3ituB1 ARG 905 HD2 0.09 0.03 0.01 -0.04 3.22 3.30 3ituB1 ARG 905 HD3 0.04 -0.05 0.01 -0.04 3.22 3.17 3ituB1 GLY 906 H 0.02 0.06 0.08 -0.55 8.43 8.04 3ituB1 GLY 906 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 3ituB1 GLY 906 HA3 0.01 0.13 0.62 -0.51 4.01 4.26 3ituB1 LEU 907 H 0.01 0.09 0.15 -0.55 8.37 8.06 3ituB1 LEU 907 HA 0.03 0.16 0.66 -0.75 4.35 4.45 3ituB1 LEU 907 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 3ituB1 LEU 907 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 3ituB1 LEU 907 HG 0.03 -0.06 -0.14 -0.04 1.64 1.43 3ituB1 LEU 907 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 3ituB1 LEU 907 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 3ituB1 PRO 908 HA -0.12 0.12 0.53 -0.51 4.44 4.47 3ituB1 PRO 908 HB2 -0.01 -0.17 0.05 -0.04 2.28 2.11 3ituB1 PRO 908 HB3 -0.13 -0.00 0.15 -0.04 2.02 1.99 3ituB1 PRO 908 HG2 0.07 0.15 0.19 -0.04 2.03 2.41 3ituB1 PRO 908 HG3 -0.53 0.05 0.09 -0.04 2.03 1.59 3ituB1 PRO 908 HD2 0.08 0.09 0.06 -0.04 3.68 3.87 3ituB1 PRO 908 HD3 0.02 0.22 0.07 -0.04 3.65 3.92 3ituB1 SER 909 H -0.06 0.16 0.16 -0.55 8.46 8.17 3ituB1 SER 909 HA -0.02 0.12 0.46 -0.75 4.49 4.29 3ituB1 SER 909 HB2 -0.03 -0.06 0.13 -0.04 3.95 3.94 3ituB1 SER 909 HB3 -0.02 0.03 -0.11 -0.04 3.93 3.79 3ituB1 ASN 910 H -0.01 0.02 -0.35 -0.55 8.53 7.65 3ituB1 ASN 910 HA 0.00 0.21 0.49 -0.75 4.76 4.70 3ituB1 ASN 910 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 3ituB1 ASN 910 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 3ituB1 ASN 910 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.98 3ituB1 ASN 910 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 3ituB1 ASN 911 H 0.01 0.52 -0.62 -0.55 8.53 7.89 3ituB1 ASN 911 HA 0.02 0.05 0.21 -0.75 4.76 4.29 3ituB1 ASN 911 HB2 0.01 0.17 0.04 -0.04 2.88 3.06 3ituB1 ASN 911 HB3 0.02 -0.06 0.25 -0.04 2.79 2.96 3ituB1 ASN 911 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.96 3ituB1 ASN 911 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 3ituB1 SER 912 H 0.05 0.05 -0.35 -0.55 8.46 7.66 3ituB1 SER 912 HA 0.05 0.21 0.87 -0.75 4.49 4.86 3ituB1 SER 912 HB2 0.04 0.20 -0.12 -0.04 3.95 4.03 3ituB1 SER 912 HB3 0.08 -0.07 -0.01 -0.04 3.93 3.88 3ituB1 LEU 913 H 0.06 0.22 0.10 -0.55 8.37 8.21 3ituB1 LEU 913 HA 0.32 0.18 0.75 -0.75 4.35 4.85 3ituB1 LEU 913 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 3ituB1 LEU 913 HB3 -0.05 0.07 0.17 -0.04 1.64 1.79 3ituB1 LEU 913 HG 0.08 -0.04 -0.07 -0.04 1.64 1.56 3ituB1 LEU 913 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 3ituB1 LEU 913 HD23 0.23 0.03 -0.01 -0.04 0.89 1.10 3ituB1 ASP 914 H 0.08 -0.02 -0.24 -0.55 8.40 7.67 3ituB1 ASP 914 HA -0.04 0.14 0.47 -0.75 4.63 4.44 3ituB1 ASP 914 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 3ituB1 ASP 914 HB3 0.01 -0.01 0.07 -0.04 2.70 2.74 3ituB1 PHE 915 H 0.28 -0.03 -0.34 -0.55 8.34 7.70 3ituB1 PHE 915 HA 0.00 0.05 0.14 -0.75 4.62 4.06 3ituB1 PHE 915 HB2 0.00 0.03 0.03 -0.04 3.15 3.18 3ituB1 PHE 915 HB3 0.00 -0.05 0.02 -0.04 3.06 2.99 3ituB1 PHE 915 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 3ituB1 PHE 915 HE2 0.01 0.00 0.04 -0.04 7.38 7.39 3ituB1 PHE 915 HZ 0.01 0.03 0.01 -0.04 7.32 7.33