============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 1 0.900 -22.185 22.983 23.187 -99.200 -91.000 TRP 10 1.040 -24.384 23.658 2.448 -99.200 -91.000 TRP6 10 1.020 -25.697 24.021 0.508 -99.200 -91.000 PHE 16 1.000 -16.743 12.686 -5.071 -99.200 -91.000 PHE 29 1.000 -20.544 -8.245 3.957 -99.200 -91.000 HIS 30 0.900 -12.829 -8.084 -0.189 -99.200 -91.000 PHE 31 1.000 -14.316 0.187 -1.129 -99.200 -91.000 PHE 36 1.000 -9.922 4.656 -3.252 -99.200 -91.000 TRP 40 1.040 -12.348 8.303 3.153 -99.200 -91.000 TRP6 40 1.020 -10.765 8.936 4.783 -99.200 -91.000 PHE 44 1.000 -23.093 8.344 5.621 -99.200 -91.000 TYR 46 0.840 -22.691 4.377 -4.898 -99.200 -91.000 HIS 49 0.900 -27.784 10.163 -3.133 -99.200 -91.000 PHE 57 1.000 -32.177 10.460 4.765 -99.200 -91.000 PHE 65 1.000 -26.818 14.266 10.256 -99.200 -91.000 TYR 73 0.840 -16.542 11.048 14.105 -99.200 -91.000 TYR 78 0.840 -9.681 2.492 15.554 -99.200 -91.000 HIS 79 0.900 -11.891 5.059 19.020 -99.200 -91.000 TRP 81 1.040 -14.452 11.997 7.520 -99.200 -91.000 TRP6 81 1.020 -16.778 11.978 7.946 -99.200 -91.000 HIS 83 0.900 -13.720 3.578 14.127 -99.200 -91.000 HIS 89 0.900 -17.598 -0.685 2.952 -99.200 -91.000 TYR 92 0.840 -23.707 0.303 0.454 -99.200 -91.000 HIS 99 0.900 -32.742 -2.988 0.553 -99.200 -91.000 PHE 102 1.000 -31.684 -5.454 9.354 -99.200 -91.000 HIS 117 0.900 -18.926 4.265 15.619 -99.200 -91.000 HIS 121 0.900 -13.132 7.911 21.332 -99.200 -91.000 PHE 124 1.000 -7.282 11.010 26.579 -99.200 -91.000 TYR 128 0.840 -6.713 9.292 30.675 -99.200 -91.000 PHE 132 1.000 -5.810 7.970 35.488 -99.200 -91.000 HIS 134 0.900 -11.707 14.582 29.613 -99.200 -91.000 TYR 140 0.840 -22.741 11.996 29.544 -99.200 -91.000 HIS 148 0.900 -19.128 13.710 24.109 -99.200 -91.000 HIS 149 0.900 -18.579 8.899 21.130 -99.200 -91.000 PHE 150 1.000 -28.995 9.628 21.070 -99.200 -91.000 HIS 162 0.900 -26.396 21.444 10.229 -99.200 -91.000 PHE 165 1.000 -33.577 11.250 10.924 -99.200 -91.000 TYR 173 0.840 -36.970 13.886 15.145 -99.200 -91.000 TYR 192 0.840 -19.260 -8.713 21.999 -99.200 -91.000 PHE 193 1.000 -16.865 -8.752 26.264 -99.200 -91.000 TYR 203 0.840 -28.587 -19.958 15.607 -99.200 -91.000 HIS 215 0.900 -36.134 -12.003 20.819 -99.200 -91.000 TRP 236 1.040 -0.971 -9.590 6.499 -99.200 -91.000 TRP6 236 1.020 -1.378 -9.405 8.821 -99.200 -91.000 TYR 247 0.840 -2.028 -2.448 20.025 -99.200 -91.000 PHE 250 1.000 -6.254 0.452 22.106 -99.200 -91.000 TRP 251 1.040 0.956 1.756 21.935 -99.200 -91.000 TRP6 251 1.020 1.977 1.307 19.846 -99.200 -91.000 PHE 283 1.000 -10.558 -7.189 19.786 -99.200 -91.000 TYR 284 0.840 -7.952 -10.784 14.512 -99.200 -91.000 TYR 292 0.840 -16.600 -9.739 12.612 -99.200 -91.000 TRP 316 1.040 -3.308 -10.202 13.610 -99.200 -91.000 TRP6 316 1.020 -1.704 -8.473 13.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2weyB1 HIS 447 HA 0.01 -0.04 0.15 -0.75 4.63 3.99 2weyB1 HIS 447 HB2 0.02 0.00 -0.04 -0.04 3.26 3.20 2weyB1 HIS 447 HB3 0.01 -0.03 0.03 -0.04 3.20 3.17 2weyB1 HIS 447 HD2 0.03 0.02 -0.12 -0.04 6.97 6.85 2weyB1 HIS 447 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2weyB1 MET 448 H -0.50 0.10 0.06 -0.55 8.47 7.59 2weyB1 MET 448 HA -0.12 0.08 0.69 -0.75 4.52 4.42 2weyB1 MET 448 HB2 -0.25 -0.04 0.06 -0.04 2.15 1.87 2weyB1 MET 448 HB3 -0.17 0.05 -0.11 -0.04 2.03 1.76 2weyB1 MET 448 HG2 -0.37 -0.04 -0.03 -0.04 2.63 2.15 2weyB1 MET 448 HG3 -0.16 0.05 -0.19 -0.04 2.56 2.22 2weyB1 MET 448 HE3 -0.09 0.00 0.03 -0.04 2.10 2.01 2weyB1 SER 449 H -0.08 0.19 0.14 -0.55 8.46 8.17 2weyB1 SER 449 HA -0.04 0.11 0.89 -0.75 4.49 4.69 2weyB1 SER 449 HB2 -0.04 0.10 0.01 -0.04 3.95 3.98 2weyB1 SER 449 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 2weyB1 ILE 450 H -0.02 0.11 0.13 -0.55 8.25 7.92 2weyB1 ILE 450 HA 0.04 0.23 0.88 -0.75 4.18 4.58 2weyB1 ILE 450 HB 0.14 -0.05 0.12 -0.04 1.89 2.05 2weyB1 ILE 450 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 2weyB1 ILE 450 HG13 0.05 -0.03 -0.38 -0.04 1.21 0.81 2weyB1 ILE 450 HG23 -0.10 0.02 -0.17 -0.04 0.93 0.64 2weyB1 ILE 450 HD13 0.07 0.00 -0.06 -0.04 0.88 0.86 2weyB1 CYS 451 H 0.17 0.18 0.10 -0.55 8.50 8.40 2weyB1 CYS 451 HA 0.03 0.18 0.84 -0.75 4.58 4.87 2weyB1 CYS 451 HB2 0.08 -0.04 -0.03 -0.04 2.97 2.94 2weyB1 CYS 451 HB3 0.04 0.09 -0.35 -0.04 2.97 2.71 2weyB1 THR 452 H 0.01 0.16 0.14 -0.55 8.28 8.04 2weyB1 THR 452 HA 0.03 0.15 0.56 -0.75 4.39 4.38 2weyB1 THR 452 HB -0.05 -0.04 0.13 -0.04 4.32 4.32 2weyB1 THR 452 HG23 -0.02 0.06 0.07 -0.04 1.22 1.28 2weyB1 SER 453 H -0.03 0.22 0.18 -0.55 8.46 8.28 2weyB1 SER 453 HA -0.70 0.12 0.40 -0.75 4.49 3.55 2weyB1 SER 453 HB2 -0.49 0.04 0.07 -0.04 3.95 3.53 2weyB1 SER 453 HB3 0.07 0.08 0.12 -0.04 3.93 4.17 2weyB1 GLU 454 H -0.19 0.06 -0.32 -0.55 8.60 7.60 2weyB1 GLU 454 HA -0.26 0.10 0.44 -0.75 4.29 3.82 2weyB1 GLU 454 HB2 -0.11 -0.02 -0.00 -0.04 2.09 1.92 2weyB1 GLU 454 HB3 -0.11 0.06 -0.00 -0.04 1.99 1.90 2weyB1 GLU 454 HG2 -0.09 0.06 0.01 -0.04 2.34 2.29 2weyB1 GLU 454 HG3 -0.13 0.02 0.01 -0.04 2.34 2.19 2weyB1 GLU 455 H -0.14 0.35 -0.30 -0.55 8.60 7.97 2weyB1 GLU 455 HA -0.07 0.10 0.54 -0.75 4.29 4.10 2weyB1 GLU 455 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 2weyB1 GLU 455 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.98 2weyB1 GLU 455 HG2 -0.07 0.05 0.03 -0.04 2.34 2.32 2weyB1 GLU 455 HG3 -0.06 -0.10 -0.01 -0.04 2.34 2.13 2weyB1 TRP 456 H -0.05 0.29 -0.08 -0.55 7.97 7.59 2weyB1 TRP 456 HA -0.01 0.14 0.52 -0.75 4.62 4.52 2weyB1 TRP 456 HB2 -0.01 -0.04 -0.18 -0.04 3.23 2.96 2weyB1 TRP 456 HB3 -0.03 0.05 -0.09 -0.04 3.23 3.13 2weyB1 TRP 456 HD1 -0.01 0.05 -0.14 -0.04 7.22 7.08 2weyB1 TRP 456 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.12 2weyB1 TRP 456 HE3 0.01 -0.04 -0.34 -0.04 7.59 7.19 2weyB1 TRP 456 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 2weyB1 TRP 456 HZ3 0.02 -0.01 -0.06 -0.04 7.13 7.04 2weyB1 TRP 456 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.11 2weyB1 GLN 457 H -0.47 0.29 -0.45 -0.55 8.47 7.29 2weyB1 GLN 457 HA -0.06 0.08 0.65 -0.75 4.36 4.28 2weyB1 GLN 457 HB2 -0.41 0.08 0.14 -0.04 2.15 1.92 2weyB1 GLN 457 HB3 -0.20 -0.01 -0.05 -0.04 2.02 1.72 2weyB1 GLN 457 HG2 -0.31 -0.02 -0.01 -0.04 2.40 2.02 2weyB1 GLN 457 HG3 -1.19 -0.03 -0.04 -0.04 2.39 1.09 2weyB1 GLN 457 HE21 -0.44 -0.08 -0.08 -0.04 6.97 6.33 2weyB1 GLN 457 HE22 -1.12 -0.01 -0.04 -0.04 7.69 6.48 2weyB1 GLY 458 H -0.09 0.42 -0.08 -0.55 8.43 8.13 2weyB1 GLY 458 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 2weyB1 GLY 458 HA3 -0.02 0.07 0.32 -0.51 4.01 3.86 2weyB1 LEU 459 H 0.08 0.23 -0.51 -0.55 8.37 7.62 2weyB1 LEU 459 HA 0.10 0.04 0.53 -0.75 4.35 4.28 2weyB1 LEU 459 HB2 0.09 0.06 0.09 -0.04 1.64 1.84 2weyB1 LEU 459 HB3 0.17 0.08 0.09 -0.04 1.64 1.94 2weyB1 LEU 459 HG 0.13 0.02 -0.13 -0.04 1.64 1.61 2weyB1 LEU 459 HD13 0.08 0.02 -0.21 -0.04 0.93 0.78 2weyB1 LEU 459 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 2weyB1 MET 460 H 0.19 0.38 -0.11 -0.55 8.47 8.38 2weyB1 MET 460 HA 0.16 0.01 0.27 -0.75 4.52 4.20 2weyB1 MET 460 HB2 0.25 0.10 0.21 -0.04 2.15 2.67 2weyB1 MET 460 HB3 0.18 -0.06 0.05 -0.04 2.03 2.17 2weyB1 MET 460 HG2 0.18 -0.05 -0.02 -0.04 2.63 2.70 2weyB1 MET 460 HG3 0.32 0.11 0.07 -0.04 2.56 3.01 2weyB1 MET 460 HE3 0.15 -0.01 -0.01 -0.04 2.10 2.19 2weyB1 GLN 461 H 0.13 0.09 -0.96 -0.55 8.47 7.18 2weyB1 GLN 461 HA 0.08 0.14 0.85 -0.75 4.36 4.67 2weyB1 GLN 461 HB2 0.07 0.08 -0.04 -0.04 2.15 2.22 2weyB1 GLN 461 HB3 0.05 -0.07 -0.02 -0.04 2.02 1.93 2weyB1 GLN 461 HG2 0.04 -0.03 -0.06 -0.04 2.40 2.32 2weyB1 GLN 461 HG3 0.07 -0.01 -0.30 -0.04 2.39 2.10 2weyB1 GLN 461 HE21 0.00 -0.05 -0.06 -0.04 6.97 6.83 2weyB1 GLN 461 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.62 2weyB1 PHE 462 H 0.23 0.27 0.03 -0.55 8.34 8.32 2weyB1 PHE 462 HA 0.01 -0.04 0.43 -0.75 4.62 4.27 2weyB1 PHE 462 HB2 0.02 0.12 0.19 -0.04 3.15 3.44 2weyB1 PHE 462 HB3 0.03 0.04 0.18 -0.04 3.06 3.28 2weyB1 PHE 462 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 2weyB1 PHE 462 HE2 -0.02 -0.07 -0.11 -0.04 7.38 7.15 2weyB1 PHE 462 HZ -0.04 -0.08 -0.03 -0.04 7.32 7.13 2weyB1 THR 463 H -0.74 0.16 0.20 -0.55 8.28 7.35 2weyB1 THR 463 HA -0.22 0.16 0.82 -0.75 4.39 4.40 2weyB1 THR 463 HB -0.25 -0.06 -0.01 -0.04 4.32 3.96 2weyB1 THR 463 HG23 -0.09 0.03 -0.00 -0.04 1.22 1.12 2weyB1 LEU 464 H -0.20 0.14 0.05 -0.55 8.37 7.82 2weyB1 LEU 464 HA -0.23 0.08 0.46 -0.75 4.35 3.90 2weyB1 LEU 464 HB2 -0.16 -0.01 0.00 -0.04 1.64 1.43 2weyB1 LEU 464 HB3 -0.30 -0.02 0.07 -0.04 1.64 1.35 2weyB1 LEU 464 HG -0.32 0.20 -0.29 -0.04 1.64 1.19 2weyB1 LEU 464 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.66 2weyB1 LEU 464 HD23 -0.93 0.02 -0.13 -0.04 0.89 -0.19 2weyB1 PRO 465 HA -0.13 0.08 0.55 -0.51 4.44 4.43 2weyB1 PRO 465 HB2 -0.15 -0.08 -0.01 -0.04 2.28 2.00 2weyB1 PRO 465 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 2weyB1 PRO 465 HG2 -0.07 0.03 0.07 -0.04 2.03 2.02 2weyB1 PRO 465 HG3 -0.07 0.10 0.10 -0.04 2.03 2.11 2weyB1 PRO 465 HD2 -0.10 0.06 0.19 -0.04 3.68 3.78 2weyB1 PRO 465 HD3 -0.13 0.27 0.26 -0.04 3.65 4.00 2weyB1 VAL 466 H -0.09 0.15 0.17 -0.55 8.24 7.92 2weyB1 VAL 466 HA -0.11 0.17 0.23 -0.75 4.13 3.67 2weyB1 VAL 466 HB -0.05 -0.01 0.07 -0.04 2.12 2.09 2weyB1 VAL 466 HG13 -0.04 0.02 0.00 -0.04 0.97 0.90 2weyB1 VAL 466 HG23 -0.06 0.03 0.08 -0.04 0.95 0.96 2weyB1 ARG 467 H -0.08 0.10 -0.06 -0.55 8.46 7.88 2weyB1 ARG 467 HA -0.05 0.09 0.38 -0.75 4.34 4.00 2weyB1 ARG 467 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 2weyB1 ARG 467 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 2weyB1 ARG 467 HG2 -0.07 -0.10 -0.03 -0.04 1.67 1.44 2weyB1 ARG 467 HG3 -0.09 0.05 -0.19 -0.04 1.67 1.40 2weyB1 ARG 467 HD2 0.02 0.03 -0.05 -0.04 3.22 3.17 2weyB1 ARG 467 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 2weyB1 LEU 468 H -0.16 0.29 -0.70 -0.55 8.37 7.25 2weyB1 LEU 468 HA -0.19 0.06 0.78 -0.75 4.35 4.24 2weyB1 LEU 468 HB2 -0.29 0.16 -0.04 -0.04 1.64 1.43 2weyB1 LEU 468 HB3 -0.33 -0.01 0.09 -0.04 1.64 1.35 2weyB1 LEU 468 HG -0.25 -0.10 -0.16 -0.04 1.64 1.08 2weyB1 LEU 468 HD13 -0.77 0.02 -0.05 -0.04 0.93 0.08 2weyB1 LEU 468 HD23 -0.10 0.02 -0.17 -0.04 0.89 0.60 2weyB1 CYS 469 H -0.15 0.64 -0.13 -0.55 8.50 8.31 2weyB1 CYS 469 HA -0.22 0.11 0.59 -0.75 4.58 4.31 2weyB1 CYS 469 HB2 -0.07 0.14 0.15 -0.04 2.97 3.15 2weyB1 CYS 469 HB3 -0.02 -0.00 -0.03 -0.04 2.97 2.87 2weyB1 LYS 470 H -0.10 0.13 -0.21 -0.55 8.42 7.68 2weyB1 LYS 470 HA -0.05 0.17 0.50 -0.75 4.32 4.19 2weyB1 LYS 470 HB2 -0.04 0.00 0.06 -0.04 1.87 1.85 2weyB1 LYS 470 HB3 -0.04 0.02 0.03 -0.04 1.79 1.76 2weyB1 LYS 470 HG2 -0.01 0.00 -0.04 -0.04 1.46 1.37 2weyB1 LYS 470 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 2weyB1 LYS 470 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2weyB1 LYS 470 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2weyB1 LYS 470 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2weyB1 LYS 470 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2weyB1 GLU 471 H -0.14 0.12 -0.04 -0.55 8.60 7.99 2weyB1 GLU 471 HA -0.09 0.05 0.32 -0.75 4.29 3.82 2weyB1 GLU 471 HB2 -0.34 0.02 0.08 -0.04 2.09 1.81 2weyB1 GLU 471 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 2weyB1 GLU 471 HG2 -0.04 0.07 0.17 -0.04 2.34 2.50 2weyB1 GLU 471 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 2weyB1 ILE 472 H -0.49 0.29 -0.38 -0.55 8.25 7.13 2weyB1 ILE 472 HA -1.18 0.01 0.16 -0.75 4.18 2.42 2weyB1 ILE 472 HB -0.55 0.10 0.08 -0.04 1.89 1.47 2weyB1 ILE 472 HG12 0.18 0.04 -0.00 -0.04 1.49 1.68 2weyB1 ILE 472 HG13 -0.16 -0.05 -0.01 -0.04 1.21 0.95 2weyB1 ILE 472 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 2weyB1 ILE 472 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.71 2weyB1 GLU 473 H -0.11 0.26 -0.60 -0.55 8.60 7.61 2weyB1 GLU 473 HA -0.04 0.10 0.53 -0.75 4.29 4.13 2weyB1 GLU 473 HB2 -0.05 0.10 0.04 -0.04 2.09 2.14 2weyB1 GLU 473 HB3 -0.08 -0.05 0.05 -0.04 1.99 1.87 2weyB1 GLU 473 HG2 0.03 0.12 -0.02 -0.04 2.34 2.42 2weyB1 GLU 473 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 2weyB1 LEU 474 H -0.08 0.47 -0.14 -0.55 8.37 8.07 2weyB1 LEU 474 HA -0.05 0.05 0.58 -0.75 4.35 4.17 2weyB1 LEU 474 HB2 -0.20 0.03 0.03 -0.04 1.64 1.46 2weyB1 LEU 474 HB3 -0.33 -0.15 0.02 -0.04 1.64 1.15 2weyB1 LEU 474 HG -0.06 0.13 0.08 -0.04 1.64 1.75 2weyB1 LEU 474 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 2weyB1 LEU 474 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2weyB1 PHE 475 H 0.19 0.12 0.15 -0.55 8.34 8.25 2weyB1 PHE 475 HA 0.02 0.16 0.45 -0.75 4.62 4.50 2weyB1 PHE 475 HB2 0.06 -0.08 0.11 -0.04 3.15 3.20 2weyB1 PHE 475 HB3 0.03 0.04 -0.08 -0.04 3.06 3.01 2weyB1 PHE 475 HD2 -0.02 -0.03 0.04 -0.04 7.28 7.22 2weyB1 PHE 475 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.27 2weyB1 PHE 475 HZ -0.04 0.04 -0.19 -0.04 7.32 7.10 2weyB1 HIS 476 H 0.18 0.02 -0.13 -0.55 8.41 7.94 2weyB1 HIS 476 HA 0.14 0.23 0.33 -0.75 4.63 4.58 2weyB1 HIS 476 HB2 0.09 -0.14 0.16 -0.04 3.26 3.33 2weyB1 HIS 476 HB3 0.10 0.11 0.08 -0.04 3.20 3.45 2weyB1 HIS 476 HD2 0.10 -0.09 -0.12 -0.04 6.97 6.82 2weyB1 HIS 476 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 2weyB1 PHE 477 H 0.18 0.35 -1.02 -0.55 8.34 7.31 2weyB1 PHE 477 HA -0.09 -0.10 0.25 -0.75 4.62 3.92 2weyB1 PHE 477 HB2 -0.06 0.15 -0.05 -0.04 3.15 3.15 2weyB1 PHE 477 HB3 -0.02 0.19 -0.04 -0.04 3.06 3.15 2weyB1 PHE 477 HD2 -0.45 0.00 -0.15 -0.04 7.28 6.64 2weyB1 PHE 477 HE2 -0.02 -0.06 -0.12 -0.04 7.38 7.14 2weyB1 PHE 477 HZ -0.02 -0.06 -0.10 -0.04 7.32 7.09 2weyB1 ASP 478 H -0.30 0.09 0.17 -0.55 8.40 7.82 2weyB1 ASP 478 HA -0.36 0.14 0.76 -0.75 4.63 4.41 2weyB1 ASP 478 HB2 -0.11 0.06 0.12 -0.04 2.71 2.75 2weyB1 ASP 478 HB3 -0.16 0.00 0.19 -0.04 2.70 2.69 2weyB1 ILE 479 H -0.47 0.24 0.08 -0.55 8.25 7.56 2weyB1 ILE 479 HA -0.25 0.16 0.55 -0.75 4.18 3.88 2weyB1 ILE 479 HB -0.07 -0.01 0.03 -0.04 1.89 1.80 2weyB1 ILE 479 HG12 -0.41 0.02 -0.00 -0.04 1.49 1.06 2weyB1 ILE 479 HG13 -0.39 -0.01 -0.30 -0.04 1.21 0.47 2weyB1 ILE 479 HG23 -0.28 0.05 -0.11 -0.04 0.93 0.54 2weyB1 ILE 479 HD13 -1.06 0.02 -0.11 -0.04 0.88 -0.31 2weyB1 GLY 480 H -0.19 -0.00 -0.38 -0.55 8.43 7.31 2weyB1 GLY 480 HA2 0.09 0.03 0.19 -0.51 4.01 3.81 2weyB1 GLY 480 HA3 -0.09 0.05 0.28 -0.51 4.01 3.74 2weyB1 PRO 481 HA -0.26 0.05 0.23 -0.51 4.44 3.95 2weyB1 PRO 481 HB2 -1.20 0.04 -0.01 -0.04 2.28 1.07 2weyB1 PRO 481 HB3 -0.36 0.03 0.13 -0.04 2.02 1.77 2weyB1 PRO 481 HG2 -0.38 0.06 0.01 -0.04 2.03 1.68 2weyB1 PRO 481 HG3 -0.25 0.03 0.05 -0.04 2.03 1.81 2weyB1 PRO 481 HD2 -0.59 0.22 -0.19 -0.04 3.68 3.09 2weyB1 PRO 481 HD3 -0.24 0.00 0.08 -0.04 3.65 3.45 2weyB1 PHE 482 H -0.05 0.54 -0.66 -0.55 8.34 7.62 2weyB1 PHE 482 HA -0.11 0.16 0.93 -0.75 4.62 4.85 2weyB1 PHE 482 HB2 0.11 0.09 0.08 -0.04 3.15 3.39 2weyB1 PHE 482 HB3 0.01 -0.07 0.10 -0.04 3.06 3.06 2weyB1 PHE 482 HD2 0.08 0.08 -0.15 -0.04 7.28 7.25 2weyB1 PHE 482 HE2 0.08 0.07 -0.08 -0.04 7.38 7.41 2weyB1 PHE 482 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.28 2weyB1 GLU 483 H -0.41 0.21 -0.03 -0.55 8.60 7.82 2weyB1 GLU 483 HA -3.12 0.09 0.31 -0.75 4.29 0.81 2weyB1 GLU 483 HB2 -0.84 0.06 0.12 -0.04 2.09 1.38 2weyB1 GLU 483 HB3 -0.47 -0.02 0.12 -0.04 1.99 1.57 2weyB1 GLU 483 HG2 -0.39 -0.00 -0.18 -0.04 2.34 1.73 2weyB1 GLU 483 HG3 -0.81 -0.00 -0.11 -0.04 2.34 1.38 2weyB1 ASN 484 H -0.33 0.09 -0.15 -0.55 8.53 7.59 2weyB1 ASN 484 HA -0.25 0.09 0.39 -0.75 4.76 4.24 2weyB1 ASN 484 HB2 -0.13 -0.01 0.03 -0.04 2.88 2.73 2weyB1 ASN 484 HB3 -0.16 0.04 0.04 -0.04 2.79 2.66 2weyB1 ASN 484 HD21 -0.08 0.02 0.02 -0.04 7.03 6.95 2weyB1 ASN 484 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 2weyB1 MET 485 H -0.22 0.41 -0.26 -0.55 8.47 7.86 2weyB1 MET 485 HA -0.55 0.08 0.36 -0.75 4.52 3.66 2weyB1 MET 485 HB2 0.12 0.12 0.03 -0.04 2.15 2.38 2weyB1 MET 485 HB3 0.17 -0.06 0.07 -0.04 2.03 2.17 2weyB1 MET 485 HG2 0.11 -0.00 -0.05 -0.04 2.63 2.65 2weyB1 MET 485 HG3 0.05 -0.03 0.03 -0.04 2.56 2.57 2weyB1 MET 485 HE3 0.12 -0.01 0.01 -0.04 2.10 2.18 2weyB1 TRP 486 H -0.12 0.38 -0.26 -0.55 7.97 7.42 2weyB1 TRP 486 HA 0.02 -0.03 0.23 -0.75 4.62 4.08 2weyB1 TRP 486 HB2 0.26 0.11 0.07 -0.04 3.23 3.63 2weyB1 TRP 486 HB3 -0.19 -0.04 -0.03 -0.04 3.23 2.94 2weyB1 TRP 486 HD1 0.03 -0.09 -0.06 -0.04 7.22 7.06 2weyB1 TRP 486 HE1 -0.02 0.52 -0.11 -0.04 10.20 10.55 2weyB1 TRP 486 HE3 0.23 0.03 -0.06 -0.04 7.59 7.76 2weyB1 TRP 486 HZ2 -0.09 0.14 0.03 -0.04 7.44 7.48 2weyB1 TRP 486 HZ3 0.11 -0.05 -0.01 -0.04 7.13 7.14 2weyB1 TRP 486 HH2 -0.04 -0.02 0.02 -0.04 7.19 7.12 2weyB1 PRO 487 HA 0.42 0.07 0.51 -0.51 4.44 4.93 2weyB1 PRO 487 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 2weyB1 PRO 487 HB3 0.18 0.01 0.02 -0.04 2.02 2.18 2weyB1 PRO 487 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 2weyB1 PRO 487 HG3 0.31 0.02 0.01 -0.04 2.03 2.33 2weyB1 PRO 487 HD2 0.03 0.29 -0.17 -0.04 3.68 3.78 2weyB1 PRO 487 HD3 0.44 0.12 0.01 -0.04 3.65 4.19 2weyB1 GLY 488 H -0.06 0.24 -0.19 -0.55 8.43 7.88 2weyB1 GLY 488 HA2 0.17 0.06 0.39 -0.51 4.01 4.12 2weyB1 GLY 488 HA3 0.11 0.03 0.26 -0.51 4.01 3.91 2weyB1 ILE 489 H 0.17 0.75 -0.04 -0.55 8.25 8.57 2weyB1 ILE 489 HA 0.09 -0.04 0.33 -0.75 4.18 3.81 2weyB1 ILE 489 HB 0.19 0.13 0.05 -0.04 1.89 2.22 2weyB1 ILE 489 HG12 0.07 -0.02 -0.04 -0.04 1.49 1.46 2weyB1 ILE 489 HG13 0.17 0.01 -0.06 -0.04 1.21 1.29 2weyB1 ILE 489 HG23 0.10 -0.00 -0.16 -0.04 0.93 0.82 2weyB1 ILE 489 HD13 0.32 -0.02 -0.16 -0.04 0.88 0.98 2weyB1 PHE 490 H 0.25 0.53 -0.23 -0.55 8.34 8.34 2weyB1 PHE 490 HA -0.05 -0.01 0.27 -0.75 4.62 4.08 2weyB1 PHE 490 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 2weyB1 PHE 490 HB3 0.07 0.14 0.08 -0.04 3.06 3.31 2weyB1 PHE 490 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 2weyB1 PHE 490 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.29 2weyB1 PHE 490 HZ 0.03 0.00 -0.26 -0.04 7.32 7.05 2weyB1 VAL 491 H 0.12 0.43 -0.34 -0.55 8.24 7.91 2weyB1 VAL 491 HA -0.19 -0.02 0.37 -0.75 4.13 3.53 2weyB1 VAL 491 HB -0.04 0.14 0.15 -0.04 2.12 2.33 2weyB1 VAL 491 HG13 -0.45 -0.03 -0.10 -0.04 0.97 0.35 2weyB1 VAL 491 HG23 0.11 0.11 0.03 -0.04 0.95 1.16 2weyB1 TYR 492 H 0.05 0.59 0.02 -0.55 8.29 8.39 2weyB1 TYR 492 HA -0.13 -0.03 0.41 -0.75 4.56 4.06 2weyB1 TYR 492 HB2 -0.05 -0.05 0.08 -0.04 3.06 3.01 2weyB1 TYR 492 HB3 -0.11 0.19 0.18 -0.04 2.98 3.21 2weyB1 TYR 492 HD2 -0.13 0.02 -0.08 -0.04 7.15 6.92 2weyB1 TYR 492 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.73 2weyB1 MET 493 H -0.15 0.64 -0.18 -0.55 8.47 8.24 2weyB1 MET 493 HA -0.69 -0.02 0.28 -0.75 4.52 3.34 2weyB1 MET 493 HB2 -0.51 0.14 0.06 -0.04 2.15 1.81 2weyB1 MET 493 HB3 -0.84 -0.03 -0.01 -0.04 2.03 1.11 2weyB1 MET 493 HG2 -0.69 -0.05 -0.03 -0.04 2.63 1.81 2weyB1 MET 493 HG3 -0.19 0.28 -0.07 -0.04 2.56 2.54 2weyB1 MET 493 HE3 0.02 -0.01 -0.19 -0.04 2.10 1.88 2weyB1 VAL 494 H -0.43 0.56 -0.15 -0.55 8.24 7.67 2weyB1 VAL 494 HA -0.18 0.01 0.45 -0.75 4.13 3.66 2weyB1 VAL 494 HB -0.27 0.13 0.12 -0.04 2.12 2.05 2weyB1 VAL 494 HG13 -0.25 -0.03 -0.12 -0.04 0.97 0.53 2weyB1 VAL 494 HG23 -0.72 0.07 -0.01 -0.04 0.95 0.25 2weyB1 HIS 495 H -0.09 0.72 -0.15 -0.55 8.41 8.34 2weyB1 HIS 495 HA -0.05 -0.07 0.22 -0.75 4.63 3.98 2weyB1 HIS 495 HB2 -0.16 0.20 0.21 -0.04 3.26 3.47 2weyB1 HIS 495 HB3 -0.11 -0.10 -0.03 -0.04 3.20 2.91 2weyB1 HIS 495 HD2 -0.03 -0.04 -0.17 -0.04 6.97 6.69 2weyB1 HIS 495 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74 2weyB1 ARG 496 H -0.19 0.56 -0.12 -0.55 8.46 8.16 2weyB1 ARG 496 HA -0.09 0.03 0.53 -0.75 4.34 4.05 2weyB1 ARG 496 HB2 0.03 0.07 0.04 -0.04 1.90 2.00 2weyB1 ARG 496 HB3 -0.05 -0.03 0.00 -0.04 1.80 1.67 2weyB1 ARG 496 HG2 -0.85 0.23 -0.01 -0.04 1.67 1.00 2weyB1 ARG 496 HG3 -0.84 -0.03 -0.09 -0.04 1.67 0.67 2weyB1 ARG 496 HD2 -0.21 -0.01 -0.04 -0.04 3.22 2.93 2weyB1 ARG 496 HD3 -0.57 -0.05 -0.06 -0.04 3.22 2.51 2weyB1 SER 497 H 0.05 0.53 -0.05 -0.55 8.46 8.45 2weyB1 SER 497 HA 0.20 0.06 0.36 -0.75 4.49 4.36 2weyB1 SER 497 HB2 0.06 -0.00 0.06 -0.04 3.95 4.02 2weyB1 SER 497 HB3 0.05 -0.05 0.01 -0.04 3.93 3.90 2weyB1 CYS 498 H 0.06 0.32 -0.24 -0.55 8.50 8.10 2weyB1 CYS 498 HA 0.10 0.15 0.93 -0.75 4.58 5.00 2weyB1 CYS 498 HB2 0.17 0.15 0.07 -0.04 2.97 3.33 2weyB1 CYS 498 HB3 0.16 -0.11 0.01 -0.04 2.97 2.99 2weyB1 GLY 499 H 0.05 0.21 0.04 -0.55 8.43 8.18 2weyB1 GLY 499 HA2 -0.04 0.17 0.47 -0.51 4.01 4.10 2weyB1 GLY 499 HA3 -0.01 0.11 0.87 -0.51 4.01 4.47 2weyB1 THR 500 H -0.14 0.19 0.19 -0.55 8.28 7.98 2weyB1 THR 500 HA -0.47 0.11 0.38 -0.75 4.39 3.65 2weyB1 THR 500 HB -0.25 0.02 0.09 -0.04 4.32 4.14 2weyB1 THR 500 HG23 -0.61 0.02 0.07 -0.04 1.22 0.66 2weyB1 SER 501 H -0.06 0.05 -0.28 -0.55 8.46 7.62 2weyB1 SER 501 HA -0.04 0.13 0.50 -0.75 4.49 4.33 2weyB1 SER 501 HB2 -0.03 0.01 0.02 -0.04 3.95 3.90 2weyB1 SER 501 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.86 2weyB1 CYS 502 H -0.01 0.25 -0.34 -0.55 8.50 7.86 2weyB1 CYS 502 HA -0.12 0.00 0.21 -0.75 4.58 3.91 2weyB1 CYS 502 HB2 -0.02 0.05 -0.05 -0.04 2.97 2.91 2weyB1 CYS 502 HB3 0.11 0.11 -0.07 -0.04 2.97 3.08 2weyB1 PHE 503 H 0.16 0.23 -0.29 -0.55 8.34 7.89 2weyB1 PHE 503 HA -0.07 0.18 0.88 -0.75 4.62 4.86 2weyB1 PHE 503 HB2 -0.01 0.02 -0.07 -0.04 3.15 3.04 2weyB1 PHE 503 HB3 -0.07 -0.04 -0.12 -0.04 3.06 2.79 2weyB1 PHE 503 HD2 -0.15 0.00 -0.10 -0.04 7.28 7.00 2weyB1 PHE 503 HE2 -0.35 -0.03 -0.13 -0.04 7.38 6.83 2weyB1 PHE 503 HZ -0.07 -0.05 -0.10 -0.04 7.32 7.06 2weyB1 GLU 504 H 0.03 0.17 0.10 -0.55 8.60 8.35 2weyB1 GLU 504 HA 0.01 0.14 0.64 -0.75 4.29 4.33 2weyB1 GLU 504 HB2 -0.02 -0.01 0.21 -0.04 2.09 2.23 2weyB1 GLU 504 HB3 -0.03 -0.09 0.09 -0.04 1.99 1.91 2weyB1 GLU 504 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 2weyB1 GLU 504 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 2weyB1 LEU 505 H 0.04 0.27 0.23 -0.55 8.37 8.36 2weyB1 LEU 505 HA 0.10 0.08 0.19 -0.75 4.35 3.96 2weyB1 LEU 505 HB2 0.09 0.13 0.17 -0.04 1.64 1.99 2weyB1 LEU 505 HB3 0.06 -0.06 0.13 -0.04 1.64 1.73 2weyB1 LEU 505 HG 0.12 -0.04 -0.14 -0.04 1.64 1.53 2weyB1 LEU 505 HD13 0.21 0.01 0.02 -0.04 0.93 1.13 2weyB1 LEU 505 HD23 0.12 0.04 0.04 -0.04 0.89 1.05 2weyB1 GLU 506 H -0.04 0.05 -0.25 -0.55 8.60 7.81 2weyB1 GLU 506 HA -0.23 0.11 0.45 -0.75 4.29 3.86 2weyB1 GLU 506 HB2 -0.12 0.01 0.08 -0.04 2.09 2.01 2weyB1 GLU 506 HB3 -0.22 -0.04 0.06 -0.04 1.99 1.74 2weyB1 GLU 506 HG2 -0.85 0.04 -0.12 -0.04 2.34 1.37 2weyB1 GLU 506 HG3 -1.22 0.01 0.01 -0.04 2.34 1.10 2weyB1 LYS 507 H -0.14 0.04 -0.08 -0.55 8.42 7.69 2weyB1 LYS 507 HA -0.23 0.24 0.47 -0.75 4.32 4.05 2weyB1 LYS 507 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 2weyB1 LYS 507 HB3 -0.07 0.03 -0.18 -0.04 1.79 1.54 2weyB1 LYS 507 HG2 -0.12 -0.10 0.07 -0.04 1.46 1.27 2weyB1 LYS 507 HG3 -0.05 -0.07 0.07 -0.04 1.46 1.37 2weyB1 LYS 507 HD2 -0.04 0.17 -0.23 -0.04 1.69 1.55 2weyB1 LYS 507 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 2weyB1 LYS 507 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.91 2weyB1 LYS 507 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.89 2weyB1 LEU 508 H -0.02 0.56 -0.23 -0.55 8.37 8.14 2weyB1 LEU 508 HA -0.01 0.02 0.27 -0.75 4.35 3.88 2weyB1 LEU 508 HB2 0.02 -0.03 -0.12 -0.04 1.64 1.47 2weyB1 LEU 508 HB3 0.04 0.09 -0.03 -0.04 1.64 1.70 2weyB1 LEU 508 HG 0.02 -0.04 -0.15 -0.04 1.64 1.43 2weyB1 LEU 508 HD13 -0.56 -0.01 -0.09 -0.04 0.93 0.23 2weyB1 LEU 508 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.73 2weyB1 CYS 509 H 0.01 0.64 -0.08 -0.55 8.50 8.52 2weyB1 CYS 509 HA 0.11 -0.01 0.37 -0.75 4.58 4.29 2weyB1 CYS 509 HB2 0.12 0.10 0.18 -0.04 2.97 3.33 2weyB1 CYS 509 HB3 0.24 -0.08 0.12 -0.04 2.97 3.20 2weyB1 ARG 510 H -0.18 0.47 -0.34 -0.55 8.46 7.86 2weyB1 ARG 510 HA -0.04 -0.08 0.51 -0.75 4.34 3.98 2weyB1 ARG 510 HB2 -0.62 0.09 0.14 -0.04 1.90 1.47 2weyB1 ARG 510 HB3 -0.43 0.20 0.22 -0.04 1.80 1.74 2weyB1 ARG 510 HG2 -1.03 -0.01 -0.15 -0.04 1.67 0.45 2weyB1 ARG 510 HG3 -0.20 -0.12 0.00 -0.04 1.67 1.31 2weyB1 ARG 510 HD2 -0.38 0.21 -0.18 -0.04 3.22 2.83 2weyB1 ARG 510 HD3 -0.10 -0.02 -0.08 -0.04 3.22 2.98 2weyB1 PHE 511 H -0.03 0.69 0.10 -0.55 8.34 8.54 2weyB1 PHE 511 HA 0.00 0.00 0.31 -0.75 4.62 4.18 2weyB1 PHE 511 HB2 -0.06 0.11 0.13 -0.04 3.15 3.29 2weyB1 PHE 511 HB3 -0.05 0.08 0.14 -0.04 3.06 3.19 2weyB1 PHE 511 HD2 0.07 0.09 -0.09 -0.04 7.28 7.31 2weyB1 PHE 511 HE2 0.10 -0.01 -0.09 -0.04 7.38 7.35 2weyB1 PHE 511 HZ 0.14 -0.00 -0.06 -0.04 7.32 7.35 2weyB1 ILE 512 H 0.12 0.47 -0.38 -0.55 8.25 7.91 2weyB1 ILE 512 HA -0.04 0.05 0.38 -0.75 4.18 3.82 2weyB1 ILE 512 HB 0.12 0.04 0.10 -0.04 1.89 2.12 2weyB1 ILE 512 HG12 0.25 -0.03 -0.05 -0.04 1.49 1.61 2weyB1 ILE 512 HG13 0.30 0.09 -0.01 -0.04 1.21 1.55 2weyB1 ILE 512 HG23 0.17 -0.00 -0.12 -0.04 0.93 0.94 2weyB1 ILE 512 HD13 0.28 -0.01 -0.16 -0.04 0.88 0.94 2weyB1 MET 513 H 0.01 0.51 0.01 -0.55 8.47 8.45 2weyB1 MET 513 HA -0.19 -0.02 0.35 -0.75 4.52 3.92 2weyB1 MET 513 HB2 0.06 0.16 0.14 -0.04 2.15 2.46 2weyB1 MET 513 HB3 -0.02 -0.12 -0.01 -0.04 2.03 1.83 2weyB1 MET 513 HG2 0.06 0.14 0.08 -0.04 2.63 2.88 2weyB1 MET 513 HG3 0.06 -0.04 -0.27 -0.04 2.56 2.27 2weyB1 MET 513 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.97 2weyB1 SER 514 H -0.04 0.56 -0.33 -0.55 8.46 8.11 2weyB1 SER 514 HA -0.03 0.02 0.34 -0.75 4.49 4.07 2weyB1 SER 514 HB2 0.09 0.15 -0.03 -0.04 3.95 4.12 2weyB1 SER 514 HB3 0.06 0.16 0.01 -0.04 3.93 4.12 2weyB1 VAL 515 H -0.20 0.39 -0.23 -0.55 8.24 7.66 2weyB1 VAL 515 HA -0.08 0.05 0.52 -0.75 4.13 3.87 2weyB1 VAL 515 HB -0.11 0.16 0.21 -0.04 2.12 2.33 2weyB1 VAL 515 HG13 0.25 -0.03 -0.18 -0.04 0.97 0.98 2weyB1 VAL 515 HG23 -0.45 0.07 0.03 -0.04 0.95 0.55 2weyB1 LYS 516 H -0.47 0.50 -0.06 -0.55 8.42 7.84 2weyB1 LYS 516 HA -1.36 -0.04 0.39 -0.75 4.32 2.56 2weyB1 LYS 516 HB2 -1.30 -0.02 0.10 -0.04 1.87 0.60 2weyB1 LYS 516 HB3 -0.56 0.27 0.12 -0.04 1.79 1.58 2weyB1 LYS 516 HG2 -0.67 0.01 -0.11 -0.04 1.46 0.65 2weyB1 LYS 516 HG3 -2.11 -0.07 0.04 -0.04 1.46 -0.72 2weyB1 LYS 516 HD2 -0.49 -0.02 0.01 -0.04 1.69 1.15 2weyB1 LYS 516 HD3 -0.36 0.01 -0.01 -0.04 1.68 1.29 2weyB1 LYS 516 HE2 -0.28 -0.01 -0.01 -0.04 2.99 2.65 2weyB1 LYS 516 HE3 -0.18 -0.02 -0.00 -0.04 2.99 2.74 2weyB1 LYS 517 H -0.21 0.24 -0.70 -0.55 8.42 7.20 2weyB1 LYS 517 HA -0.10 0.07 0.48 -0.75 4.32 4.01 2weyB1 LYS 517 HB2 -0.09 0.09 0.00 -0.04 1.87 1.83 2weyB1 LYS 517 HB3 -0.06 -0.04 0.11 -0.04 1.79 1.76 2weyB1 LYS 517 HG2 -0.10 -0.03 -0.02 -0.04 1.46 1.27 2weyB1 LYS 517 HG3 -0.13 0.02 -0.01 -0.04 1.46 1.30 2weyB1 LYS 517 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.64 2weyB1 LYS 517 HD3 -0.04 0.04 0.06 -0.04 1.68 1.70 2weyB1 LYS 517 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 2weyB1 LYS 517 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.85 2weyB1 ASN 518 H -0.02 0.52 -0.39 -0.55 8.53 8.09 2weyB1 ASN 518 HA -0.02 0.17 0.89 -0.75 4.76 5.05 2weyB1 ASN 518 HB2 -0.04 0.04 0.13 -0.04 2.88 2.97 2weyB1 ASN 518 HB3 -0.07 -0.11 0.16 -0.04 2.79 2.72 2weyB1 ASN 518 HD21 -0.07 0.10 0.08 -0.04 7.03 7.09 2weyB1 ASN 518 HD22 -0.07 0.14 -0.06 -0.04 7.74 7.71 2weyB1 TYR 519 H 0.20 0.31 -0.01 -0.55 8.29 8.25 2weyB1 TYR 519 HA 0.06 -0.05 0.92 -0.75 4.56 4.73 2weyB1 TYR 519 HB2 0.13 0.13 0.16 -0.04 3.06 3.45 2weyB1 TYR 519 HB3 0.12 -0.07 0.09 -0.04 2.98 3.07 2weyB1 TYR 519 HD2 0.08 0.14 -0.11 -0.04 7.15 7.21 2weyB1 TYR 519 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.66 2weyB1 ARG 520 H 0.13 0.15 0.21 -0.55 8.46 8.39 2weyB1 ARG 520 HA 0.07 0.25 0.83 -0.75 4.34 4.74 2weyB1 ARG 520 HB2 0.06 0.20 0.09 -0.04 1.90 2.21 2weyB1 ARG 520 HB3 0.04 -0.11 0.06 -0.04 1.80 1.75 2weyB1 ARG 520 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.60 2weyB1 ARG 520 HG3 0.04 0.07 -0.32 -0.04 1.67 1.42 2weyB1 ARG 520 HD2 0.04 0.04 -0.32 -0.04 3.22 2.93 2weyB1 ARG 520 HD3 0.04 -0.06 -0.14 -0.04 3.22 3.03 2weyB1 ARG 521 H 0.05 0.18 0.04 -0.55 8.46 8.18 2weyB1 ARG 521 HA 0.07 0.16 0.72 -0.75 4.34 4.54 2weyB1 ARG 521 HB2 0.03 -0.00 0.15 -0.04 1.90 2.05 2weyB1 ARG 521 HB3 0.04 0.00 0.17 -0.04 1.80 1.97 2weyB1 ARG 521 HG2 0.06 0.02 -0.07 -0.04 1.67 1.64 2weyB1 ARG 521 HG3 0.04 0.03 -0.04 -0.04 1.67 1.65 2weyB1 ARG 521 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2weyB1 ARG 521 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 2weyB1 VAL 522 H 0.05 0.20 -0.63 -0.55 8.24 7.31 2weyB1 VAL 522 HA -0.01 0.18 0.59 -0.75 4.13 4.14 2weyB1 VAL 522 HB -0.03 -0.09 -0.05 -0.04 2.12 1.91 2weyB1 VAL 522 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.60 2weyB1 VAL 522 HG23 0.05 -0.04 -0.40 -0.04 0.95 0.52 2weyB1 PRO 523 HA -0.00 0.12 0.38 -0.51 4.44 4.43 2weyB1 PRO 523 HB2 -0.07 0.01 0.07 -0.04 2.28 2.24 2weyB1 PRO 523 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2weyB1 PRO 523 HG2 -0.03 0.07 -0.17 -0.04 2.03 1.86 2weyB1 PRO 523 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 2weyB1 PRO 523 HD2 -0.06 0.02 0.17 -0.04 3.68 3.77 2weyB1 PRO 523 HD3 -0.03 0.19 0.19 -0.04 3.65 3.96 2weyB1 TYR 524 H -0.01 0.01 -0.14 -0.55 8.29 7.59 2weyB1 TYR 524 HA -0.20 0.21 0.90 -0.75 4.56 4.72 2weyB1 TYR 524 HB2 -0.35 0.18 -0.48 -0.04 3.06 2.38 2weyB1 TYR 524 HB3 -0.37 -0.10 0.10 -0.04 2.98 2.58 2weyB1 TYR 524 HD2 -0.61 -0.03 -0.02 -0.04 7.15 6.45 2weyB1 TYR 524 HE2 -0.37 0.01 -0.01 -0.04 6.85 6.44 2weyB1 HIS 525 H -0.09 0.05 0.00 -0.55 8.41 7.83 2weyB1 HIS 525 HA -0.79 0.12 0.35 -0.75 4.63 3.57 2weyB1 HIS 525 HB2 -0.33 -0.09 0.11 -0.04 3.26 2.91 2weyB1 HIS 525 HB3 -0.51 0.09 0.20 -0.04 3.20 2.93 2weyB1 HIS 525 HD2 -0.70 0.09 -0.01 -0.04 6.97 6.31 2weyB1 HIS 525 HE1 -0.08 -0.00 -0.03 -0.04 7.75 7.59 2weyB1 ASN 526 H -0.20 0.78 0.16 -0.55 8.53 8.73 2weyB1 ASN 526 HA 0.20 0.25 0.87 -0.75 4.76 5.33 2weyB1 ASN 526 HB2 0.12 -0.11 0.21 -0.04 2.88 3.06 2weyB1 ASN 526 HB3 0.05 0.17 -0.08 -0.04 2.79 2.89 2weyB1 ASN 526 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2weyB1 ASN 526 HD22 0.03 0.32 -0.03 -0.04 7.74 8.02 2weyB1 TRP 527 H 0.25 0.27 0.14 -0.55 7.97 8.08 2weyB1 TRP 527 HA -0.59 0.12 0.35 -0.75 4.62 3.75 2weyB1 TRP 527 HB2 -0.04 0.16 0.16 -0.04 3.23 3.46 2weyB1 TRP 527 HB3 0.06 -0.04 0.12 -0.04 3.23 3.32 2weyB1 TRP 527 HD1 0.51 -0.02 -0.07 -0.04 7.22 7.60 2weyB1 TRP 527 HE1 0.29 -0.01 -0.06 -0.04 10.20 10.38 2weyB1 TRP 527 HE3 -0.53 0.04 -0.02 -0.04 7.59 7.04 2weyB1 TRP 527 HZ2 -0.01 -0.05 -0.15 -0.04 7.44 7.19 2weyB1 TRP 527 HZ3 -0.27 0.08 -0.15 -0.04 7.13 6.75 2weyB1 TRP 527 HH2 -0.25 0.02 -0.07 -0.04 7.19 6.85 2weyB1 LYS 528 H -0.08 0.11 -0.16 -0.55 8.42 7.75 2weyB1 LYS 528 HA -1.56 0.07 0.39 -0.75 4.32 2.47 2weyB1 LYS 528 HB2 -0.23 0.03 0.10 -0.04 1.87 1.73 2weyB1 LYS 528 HB3 -0.26 0.01 0.12 -0.04 1.79 1.61 2weyB1 LYS 528 HG2 -0.49 -0.00 -0.21 -0.04 1.46 0.71 2weyB1 LYS 528 HG3 -1.03 -0.00 -0.03 -0.04 1.46 0.36 2weyB1 LYS 528 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 2weyB1 LYS 528 HD3 -0.09 0.05 0.01 -0.04 1.68 1.60 2weyB1 LYS 528 HE2 -0.16 -0.03 -0.04 -0.04 2.99 2.72 2weyB1 LYS 528 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 2weyB1 HIS 529 H -0.29 0.17 -0.07 -0.55 8.41 7.67 2weyB1 HIS 529 HA -0.42 -0.03 0.38 -0.75 4.63 3.80 2weyB1 HIS 529 HB2 -0.74 0.05 0.13 -0.04 3.26 2.66 2weyB1 HIS 529 HB3 -0.48 0.18 0.16 -0.04 3.20 3.01 2weyB1 HIS 529 HD2 -0.24 0.05 -0.26 -0.04 6.97 6.48 2weyB1 HIS 529 HE1 -0.11 0.19 0.05 -0.04 7.75 7.83 2weyB1 ALA 530 H -0.50 0.33 -0.44 -0.55 8.40 7.24 2weyB1 ALA 530 HA -0.25 0.04 0.23 -0.75 4.34 3.61 2weyB1 ALA 530 HB3 -0.86 0.07 0.07 -0.04 1.41 0.65 2weyB1 VAL 531 H -0.87 0.48 -0.17 -0.55 8.24 7.12 2weyB1 VAL 531 HA -0.46 0.09 0.59 -0.75 4.13 3.60 2weyB1 VAL 531 HB -0.97 0.04 0.10 -0.04 2.12 1.25 2weyB1 VAL 531 HG13 -0.22 -0.02 -0.03 -0.04 0.97 0.66 2weyB1 VAL 531 HG23 -1.34 0.05 -0.04 -0.04 0.95 -0.43 2weyB1 THR 532 H -0.56 0.46 0.02 -0.55 8.28 7.66 2weyB1 THR 532 HA -0.21 -0.00 0.50 -0.75 4.39 3.93 2weyB1 THR 532 HB -0.39 0.16 0.13 -0.04 4.32 4.19 2weyB1 THR 532 HG23 -0.13 -0.00 -0.13 -0.04 1.22 0.92 2weyB1 VAL 533 H -0.39 0.54 -0.21 -0.55 8.24 7.64 2weyB1 VAL 533 HA -0.17 0.05 0.20 -0.75 4.13 3.46 2weyB1 VAL 533 HB -0.26 0.21 -0.02 -0.04 2.12 2.01 2weyB1 VAL 533 HG13 -0.44 -0.05 -0.17 -0.04 0.97 0.27 2weyB1 VAL 533 HG23 -0.52 0.05 -0.07 -0.04 0.95 0.38 2weyB1 ALA 534 H -0.15 0.22 -0.53 -0.55 8.40 7.39 2weyB1 ALA 534 HA 0.03 0.05 0.52 -0.75 4.34 4.18 2weyB1 ALA 534 HB3 0.15 0.03 0.06 -0.04 1.41 1.62 2weyB1 HIS 535 H 0.05 0.69 -0.02 -0.55 8.41 8.58 2weyB1 HIS 535 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 2weyB1 HIS 535 HB2 0.03 -0.08 0.06 -0.04 3.26 3.24 2weyB1 HIS 535 HB3 -0.04 0.11 0.21 -0.04 3.20 3.44 2weyB1 HIS 535 HD2 0.23 -0.05 0.01 -0.04 6.97 7.11 2weyB1 HIS 535 HE1 0.14 0.12 -0.02 -0.04 7.75 7.94 2weyB1 CYS 536 H 0.01 0.61 -0.10 -0.55 8.50 8.48 2weyB1 CYS 536 HA -0.17 0.07 0.48 -0.75 4.58 4.21 2weyB1 CYS 536 HB2 0.05 0.06 0.08 -0.04 2.97 3.11 2weyB1 CYS 536 HB3 -0.02 0.06 0.08 -0.04 2.97 3.05 2weyB1 MET 537 H -0.04 0.40 -0.31 -0.55 8.47 7.97 2weyB1 MET 537 HA -0.06 -0.01 0.33 -0.75 4.52 4.03 2weyB1 MET 537 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 2weyB1 MET 537 HB3 -0.02 0.20 0.08 -0.04 2.03 2.25 2weyB1 MET 537 HG2 -0.05 0.01 -0.26 -0.04 2.63 2.28 2weyB1 MET 537 HG3 -0.07 -0.01 -0.27 -0.04 2.56 2.16 2weyB1 MET 537 HE3 -0.08 -0.00 -0.15 -0.04 2.10 1.82 2weyB1 TYR 538 H 0.02 0.38 -0.44 -0.55 8.29 7.69 2weyB1 TYR 538 HA -0.13 -0.01 0.42 -0.75 4.56 4.08 2weyB1 TYR 538 HB2 -0.10 -0.02 0.08 -0.04 3.06 2.97 2weyB1 TYR 538 HB3 -0.20 0.32 0.26 -0.04 2.98 3.33 2weyB1 TYR 538 HD2 -0.10 0.07 0.01 -0.04 7.15 7.09 2weyB1 TYR 538 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.70 2weyB1 ALA 539 H -0.32 0.61 0.00 -0.55 8.40 8.14 2weyB1 ALA 539 HA -0.65 -0.01 0.35 -0.75 4.34 3.27 2weyB1 ALA 539 HB3 -0.91 0.03 0.03 -0.04 1.41 0.52 2weyB1 ILE 540 H -0.11 0.64 -0.23 -0.55 8.25 7.99 2weyB1 ILE 540 HA 0.21 -0.01 0.42 -0.75 4.18 4.04 2weyB1 ILE 540 HB -0.04 0.10 0.05 -0.04 1.89 1.96 2weyB1 ILE 540 HG12 0.22 -0.06 -0.02 -0.04 1.49 1.59 2weyB1 ILE 540 HG13 0.25 0.14 -0.01 -0.04 1.21 1.55 2weyB1 ILE 540 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 2weyB1 ILE 540 HD13 0.05 -0.04 -0.12 -0.04 0.88 0.73 2weyB1 LEU 541 H -0.17 0.51 -0.32 -0.55 8.37 7.84 2weyB1 LEU 541 HA -0.12 0.02 0.38 -0.75 4.35 3.87 2weyB1 LEU 541 HB2 -0.15 0.13 0.18 -0.04 1.64 1.75 2weyB1 LEU 541 HB3 -0.18 -0.07 0.00 -0.04 1.64 1.35 2weyB1 LEU 541 HG -0.21 0.22 0.01 -0.04 1.64 1.61 2weyB1 LEU 541 HD13 -0.11 -0.05 -0.06 -0.04 0.93 0.66 2weyB1 LEU 541 HD23 -0.53 -0.03 -0.09 -0.04 0.89 0.20 2weyB1 GLN 542 H -0.29 0.55 -0.07 -0.55 8.47 8.11 2weyB1 GLN 542 HA -0.00 0.04 0.43 -0.75 4.36 4.07 2weyB1 GLN 542 HB2 -0.37 0.10 0.17 -0.04 2.15 2.01 2weyB1 GLN 542 HB3 -0.21 -0.06 -0.00 -0.04 2.02 1.71 2weyB1 GLN 542 HG2 -0.84 0.15 -0.04 -0.04 2.40 1.63 2weyB1 GLN 542 HG3 -0.96 -0.01 -0.08 -0.04 2.39 1.30 2weyB1 GLN 542 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.81 2weyB1 GLN 542 HE22 -0.20 0.00 -0.06 -0.04 7.69 7.40 2weyB1 ASN 543 H -0.10 0.46 -0.07 -0.55 8.53 8.28 2weyB1 ASN 543 HA 0.01 0.00 0.35 -0.75 4.76 4.37 2weyB1 ASN 543 HB2 0.13 0.12 -0.00 -0.04 2.88 3.09 2weyB1 ASN 543 HB3 0.10 -0.08 0.13 -0.04 2.79 2.90 2weyB1 ASN 543 HD21 -0.40 -0.05 0.09 -0.04 7.03 6.62 2weyB1 ASN 543 HD22 -0.24 0.71 0.19 -0.04 7.74 8.36 2weyB1 ASN 544 H 0.06 0.28 -1.12 -0.55 8.53 7.20 2weyB1 ASN 544 HA 0.08 0.09 0.79 -0.75 4.76 4.96 2weyB1 ASN 544 HB2 0.22 0.20 0.05 -0.04 2.88 3.31 2weyB1 ASN 544 HB3 0.20 -0.13 0.14 -0.04 2.79 2.96 2weyB1 ASN 544 HD21 0.14 -0.11 -0.24 -0.04 7.03 6.79 2weyB1 ASN 544 HD22 0.11 0.11 -0.32 -0.04 7.74 7.59 2weyB1 HIS 545 H 0.15 0.28 -0.01 -0.55 8.41 8.28 2weyB1 HIS 545 HA 0.08 0.22 0.28 -0.75 4.63 4.45 2weyB1 HIS 545 HB2 -0.00 0.22 0.27 -0.04 3.26 3.71 2weyB1 HIS 545 HB3 0.01 -0.11 0.10 -0.04 3.20 3.16 2weyB1 HIS 545 HD2 -0.04 -0.02 0.06 -0.04 6.97 6.93 2weyB1 HIS 545 HE1 0.02 -0.03 0.06 -0.04 7.75 7.76 2weyB1 THR 546 H 0.10 0.08 -0.13 -0.55 8.28 7.79 2weyB1 THR 546 HA 0.09 0.11 0.31 -0.75 4.39 4.15 2weyB1 THR 546 HB 0.01 -0.01 0.07 -0.04 4.32 4.36 2weyB1 THR 546 HG23 0.04 -0.01 0.02 -0.04 1.22 1.24 2weyB1 LEU 547 H -0.00 0.44 -0.39 -0.55 8.37 7.87 2weyB1 LEU 547 HA -0.17 0.09 0.66 -0.75 4.35 4.17 2weyB1 LEU 547 HB2 -0.22 0.21 0.08 -0.04 1.64 1.67 2weyB1 LEU 547 HB3 -0.58 -0.05 0.07 -0.04 1.64 1.04 2weyB1 LEU 547 HG -0.12 -0.03 -0.03 -0.04 1.64 1.43 2weyB1 LEU 547 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2weyB1 LEU 547 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.76 2weyB1 PHE 548 H 0.04 0.44 -0.11 -0.55 8.34 8.15 2weyB1 PHE 548 HA -0.02 0.05 1.00 -0.75 4.62 4.90 2weyB1 PHE 548 HB2 -0.10 0.13 0.09 -0.04 3.15 3.23 2weyB1 PHE 548 HB3 -0.04 -0.10 -0.02 -0.04 3.06 2.85 2weyB1 PHE 548 HD2 -0.03 0.06 -0.03 -0.04 7.28 7.23 2weyB1 PHE 548 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 2weyB1 PHE 548 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.15 2weyB1 THR 549 H 0.09 0.08 0.12 -0.55 8.28 8.03 2weyB1 THR 549 HA 0.05 0.16 0.37 -0.75 4.39 4.22 2weyB1 THR 549 HB 0.03 -0.04 0.18 -0.04 4.32 4.45 2weyB1 THR 549 HG23 0.02 0.05 0.08 -0.04 1.22 1.33 2weyB1 ASP 550 H 0.04 0.14 0.20 -0.55 8.40 8.24 2weyB1 ASP 550 HA 0.05 0.24 0.54 -0.75 4.63 4.71 2weyB1 ASP 550 HB2 0.03 -0.10 0.19 -0.04 2.71 2.80 2weyB1 ASP 550 HB3 0.03 0.05 0.04 -0.04 2.70 2.78 2weyB1 LEU 551 H 0.04 0.07 -0.04 -0.55 8.37 7.89 2weyB1 LEU 551 HA 0.06 0.10 0.29 -0.75 4.35 4.05 2weyB1 LEU 551 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 2weyB1 LEU 551 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2weyB1 LEU 551 HG 0.00 0.00 -0.15 -0.04 1.64 1.45 2weyB1 LEU 551 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2weyB1 LEU 551 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2weyB1 GLU 552 H 0.06 0.04 -0.48 -0.55 8.60 7.68 2weyB1 GLU 552 HA 0.05 0.04 0.40 -0.75 4.29 4.02 2weyB1 GLU 552 HB2 0.14 0.08 0.03 -0.04 2.09 2.30 2weyB1 GLU 552 HB3 0.11 0.07 -0.07 -0.04 1.99 2.06 2weyB1 GLU 552 HG2 0.08 0.02 -0.01 -0.04 2.34 2.39 2weyB1 GLU 552 HG3 0.07 -0.10 -0.02 -0.04 2.34 2.24 2weyB1 ARG 553 H 0.04 0.51 -0.14 -0.55 8.46 8.32 2weyB1 ARG 553 HA -0.07 0.03 0.27 -0.75 4.34 3.82 2weyB1 ARG 553 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 2weyB1 ARG 553 HB3 -0.02 -0.01 -0.08 -0.04 1.80 1.65 2weyB1 ARG 553 HG2 -0.14 -0.06 0.01 -0.04 1.67 1.43 2weyB1 ARG 553 HG3 -0.03 0.11 -0.02 -0.04 1.67 1.70 2weyB1 ARG 553 HD2 -0.27 -0.05 0.00 -0.04 3.22 2.86 2weyB1 ARG 553 HD3 -0.52 0.09 0.06 -0.04 3.22 2.81 2weyB1 LYS 554 H 0.11 0.40 -0.17 -0.55 8.42 8.20 2weyB1 LYS 554 HA 0.14 0.06 0.43 -0.75 4.32 4.19 2weyB1 LYS 554 HB2 0.57 -0.04 -0.05 -0.04 1.87 2.31 2weyB1 LYS 554 HB3 0.40 0.03 0.01 -0.04 1.79 2.19 2weyB1 LYS 554 HG2 0.15 0.23 0.06 -0.04 1.46 1.86 2weyB1 LYS 554 HG3 0.27 0.01 -0.02 -0.04 1.46 1.67 2weyB1 LYS 554 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 2weyB1 LYS 554 HD3 0.05 0.03 -0.07 -0.04 1.68 1.65 2weyB1 LYS 554 HE2 0.05 -0.08 -0.34 -0.04 2.99 2.58 2weyB1 LYS 554 HE3 0.09 -0.04 -0.05 -0.04 2.99 2.95 2weyB1 GLY 555 H 0.13 0.37 -0.28 -0.55 8.43 8.10 2weyB1 GLY 555 HA2 0.18 -0.03 0.38 -0.51 4.01 4.02 2weyB1 GLY 555 HA3 0.07 0.04 0.31 -0.51 4.01 3.92 2weyB1 LEU 556 H 0.03 0.82 -0.07 -0.55 8.37 8.61 2weyB1 LEU 556 HA 0.02 -0.00 0.34 -0.75 4.35 3.95 2weyB1 LEU 556 HB2 -0.07 0.13 0.07 -0.04 1.64 1.73 2weyB1 LEU 556 HB3 -0.08 -0.00 -0.11 -0.04 1.64 1.40 2weyB1 LEU 556 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 2weyB1 LEU 556 HD13 -0.30 -0.01 -0.11 -0.04 0.93 0.47 2weyB1 LEU 556 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2weyB1 LEU 557 H 0.05 0.59 -0.12 -0.55 8.37 8.34 2weyB1 LEU 557 HA 0.08 0.04 0.35 -0.75 4.35 4.07 2weyB1 LEU 557 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 2weyB1 LEU 557 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.49 2weyB1 LEU 557 HG -0.01 0.05 -0.03 -0.04 1.64 1.61 2weyB1 LEU 557 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2weyB1 LEU 557 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 2weyB1 ILE 558 H 0.17 0.51 -0.24 -0.55 8.25 8.15 2weyB1 ILE 558 HA 0.35 0.02 0.41 -0.75 4.18 4.20 2weyB1 ILE 558 HB 0.26 0.13 0.12 -0.04 1.89 2.36 2weyB1 ILE 558 HG12 0.11 0.17 0.05 -0.04 1.49 1.78 2weyB1 ILE 558 HG13 0.03 -0.08 -0.05 -0.04 1.21 1.08 2weyB1 ILE 558 HG23 0.37 -0.02 -0.17 -0.04 0.93 1.07 2weyB1 ILE 558 HD13 0.20 -0.02 -0.07 -0.04 0.88 0.95 2weyB1 ALA 559 H 0.16 0.57 -0.08 -0.55 8.40 8.50 2weyB1 ALA 559 HA 0.18 -0.02 0.37 -0.75 4.34 4.12 2weyB1 ALA 559 HB3 0.08 0.02 0.08 -0.04 1.41 1.56 2weyB1 CYS 560 H 0.10 0.46 -0.46 -0.55 8.50 8.05 2weyB1 CYS 560 HA -0.00 -0.01 0.27 -0.75 4.58 4.09 2weyB1 CYS 560 HB2 0.08 0.19 0.15 -0.04 2.97 3.35 2weyB1 CYS 560 HB3 -0.01 -0.07 -0.28 -0.04 2.97 2.56 2weyB1 LEU 561 H 0.10 0.41 -0.10 -0.55 8.37 8.24 2weyB1 LEU 561 HA -0.15 0.15 0.51 -0.75 4.35 4.10 2weyB1 LEU 561 HB2 -0.37 0.04 0.12 -0.04 1.64 1.39 2weyB1 LEU 561 HB3 -0.07 0.08 0.05 -0.04 1.64 1.66 2weyB1 LEU 561 HG -0.12 -0.03 -0.04 -0.04 1.64 1.40 2weyB1 LEU 561 HD13 -0.89 0.00 -0.10 -0.04 0.93 -0.10 2weyB1 LEU 561 HD23 -0.52 -0.01 -0.05 -0.04 0.89 0.27 2weyB1 CYS 562 H 0.16 0.40 -0.36 -0.55 8.50 8.15 2weyB1 CYS 562 HA 0.20 0.07 0.54 -0.75 4.58 4.63 2weyB1 CYS 562 HB2 0.20 0.07 0.03 -0.04 2.97 3.23 2weyB1 CYS 562 HB3 0.15 -0.06 0.07 -0.04 2.97 3.09 2weyB1 HIS 563 H 0.27 0.33 -0.33 -0.55 8.41 8.13 2weyB1 HIS 563 HA 0.05 0.00 0.19 -0.75 4.63 4.12 2weyB1 HIS 563 HB2 0.03 -0.07 0.07 -0.04 3.26 3.25 2weyB1 HIS 563 HB3 0.03 0.20 0.09 -0.04 3.20 3.48 2weyB1 HIS 563 HD2 0.05 -0.06 -0.11 -0.04 6.97 6.80 2weyB1 HIS 563 HE1 -0.14 -0.03 -0.13 -0.04 7.75 7.41 2weyB1 ASP 564 H -0.22 0.17 -0.44 -0.55 8.40 7.37 2weyB1 ASP 564 HA -1.45 0.19 0.82 -0.75 4.63 3.44 2weyB1 ASP 564 HB2 -0.19 0.04 -0.04 -0.04 2.71 2.48 2weyB1 ASP 564 HB3 -0.22 -0.08 0.15 -0.04 2.70 2.51 2weyB1 LEU 565 H -0.25 0.55 -0.15 -0.55 8.37 7.97 2weyB1 LEU 565 HA -0.93 -0.03 0.32 -0.75 4.35 2.95 2weyB1 LEU 565 HB2 -0.07 0.20 0.25 -0.04 1.64 1.98 2weyB1 LEU 565 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 2weyB1 LEU 565 HG 0.03 -0.02 0.09 -0.04 1.64 1.71 2weyB1 LEU 565 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2weyB1 LEU 565 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.69 2weyB1 ASP 566 H -0.53 0.17 0.35 -0.55 8.40 7.84 2weyB1 ASP 566 HA -0.05 0.07 0.41 -0.75 4.63 4.30 2weyB1 ASP 566 HB2 -0.04 0.01 -0.15 -0.04 2.71 2.49 2weyB1 ASP 566 HB3 0.18 0.02 0.20 -0.04 2.70 3.06 2weyB1 HIS 567 H -0.00 0.29 0.12 -0.55 8.41 8.28 2weyB1 HIS 567 HA 0.13 0.00 0.61 -0.75 4.63 4.61 2weyB1 HIS 567 HB2 -0.05 0.30 0.17 -0.04 3.26 3.64 2weyB1 HIS 567 HB3 -0.02 0.08 0.17 -0.04 3.20 3.38 2weyB1 HIS 567 HD2 0.22 0.11 -0.00 -0.04 6.97 7.25 2weyB1 HIS 567 HE1 -0.40 -0.03 -0.19 -0.04 7.75 7.08 2weyB1 ARG 568 H -0.30 0.09 0.22 -0.55 8.46 7.92 2weyB1 ARG 568 HA -0.02 0.22 0.62 -0.75 4.34 4.41 2weyB1 ARG 568 HB2 -0.05 -0.09 0.11 -0.04 1.90 1.83 2weyB1 ARG 568 HB3 0.08 0.02 0.08 -0.04 1.80 1.94 2weyB1 ARG 568 HG2 0.09 -0.02 0.01 -0.04 1.67 1.72 2weyB1 ARG 568 HG3 0.04 0.08 -0.07 -0.04 1.67 1.67 2weyB1 ARG 568 HD2 -0.08 0.01 0.10 -0.04 3.22 3.21 2weyB1 ARG 568 HD3 -0.11 -0.11 0.04 -0.04 3.22 2.99 2weyB1 GLY 569 H -0.05 0.03 -0.05 -0.55 8.43 7.81 2weyB1 GLY 569 HA2 0.02 -0.05 0.24 -0.51 4.01 3.71 2weyB1 GLY 569 HA3 -0.32 0.22 0.73 -0.51 4.01 4.13 2weyB1 PHE 570 H -0.24 0.01 0.03 -0.55 8.34 7.59 2weyB1 PHE 570 HA -0.14 0.21 0.98 -0.75 4.62 4.91 2weyB1 PHE 570 HB2 -0.25 -0.06 0.00 -0.04 3.15 2.81 2weyB1 PHE 570 HB3 -0.16 0.01 -0.02 -0.04 3.06 2.84 2weyB1 PHE 570 HD2 -0.52 -0.07 -0.03 -0.04 7.28 6.62 2weyB1 PHE 570 HE2 -0.25 0.03 -0.02 -0.04 7.38 7.11 2weyB1 PHE 570 HZ -0.07 0.03 -0.03 -0.04 7.32 7.21 2weyB1 SER 571 H 0.14 0.17 0.17 -0.55 8.46 8.39 2weyB1 SER 571 HA 0.10 0.15 0.53 -0.75 4.49 4.51 2weyB1 SER 571 HB2 0.09 -0.02 0.16 -0.04 3.95 4.14 2weyB1 SER 571 HB3 0.13 0.15 0.15 -0.04 3.93 4.31 2weyB1 ASN 572 H 0.07 0.18 0.19 -0.55 8.53 8.43 2weyB1 ASN 572 HA 0.01 0.07 0.37 -0.75 4.76 4.46 2weyB1 ASN 572 HB2 0.06 0.03 0.15 -0.04 2.88 3.08 2weyB1 ASN 572 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 2weyB1 ASN 572 HD21 0.09 0.08 0.06 -0.04 7.03 7.21 2weyB1 ASN 572 HD22 0.09 0.03 0.11 -0.04 7.74 7.92 2weyB1 SER 573 H 0.05 0.03 -0.29 -0.55 8.46 7.70 2weyB1 SER 573 HA -0.00 0.14 0.58 -0.75 4.49 4.46 2weyB1 SER 573 HB2 0.04 -0.07 0.11 -0.04 3.95 3.99 2weyB1 SER 573 HB3 0.01 0.11 -0.02 -0.04 3.93 3.99 2weyB1 TYR 574 H 0.08 0.04 -0.05 -0.55 8.29 7.80 2weyB1 TYR 574 HA -0.53 0.09 0.28 -0.75 4.56 3.64 2weyB1 TYR 574 HB2 -0.09 -0.08 0.15 -0.04 3.06 3.00 2weyB1 TYR 574 HB3 -0.11 0.02 0.03 -0.04 2.98 2.88 2weyB1 TYR 574 HD2 -0.41 -0.07 -0.11 -0.04 7.15 6.51 2weyB1 TYR 574 HE2 -0.35 -0.01 -0.07 -0.04 6.85 6.38 2weyB1 LEU 575 H -0.02 0.19 -0.59 -0.55 8.37 7.41 2weyB1 LEU 575 HA -0.09 -0.03 0.43 -0.75 4.35 3.90 2weyB1 LEU 575 HB2 -0.02 0.09 0.04 -0.04 1.64 1.71 2weyB1 LEU 575 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.47 2weyB1 LEU 575 HG -0.03 0.14 -0.16 -0.04 1.64 1.55 2weyB1 LEU 575 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.69 2weyB1 LEU 575 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 2weyB1 GLN 576 H -0.05 0.28 0.02 -0.55 8.47 8.17 2weyB1 GLN 576 HA -0.03 0.11 0.45 -0.75 4.36 4.14 2weyB1 GLN 576 HB2 -0.01 -0.03 0.20 -0.04 2.15 2.27 2weyB1 GLN 576 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 2weyB1 GLN 576 HG2 0.02 0.13 0.07 -0.04 2.40 2.58 2weyB1 GLN 576 HG3 0.01 -0.13 0.05 -0.04 2.39 2.28 2weyB1 GLN 576 HE21 0.04 -0.09 -0.32 -0.04 6.97 6.55 2weyB1 GLN 576 HE22 0.04 0.13 -0.01 -0.04 7.69 7.82 2weyB1 LYS 577 H -0.11 0.76 0.06 -0.55 8.42 8.58 2weyB1 LYS 577 HA 0.04 0.01 0.43 -0.75 4.32 4.05 2weyB1 LYS 577 HB2 -0.19 0.01 -0.24 -0.04 1.87 1.42 2weyB1 LYS 577 HB3 -0.26 0.06 -0.15 -0.04 1.79 1.41 2weyB1 LYS 577 HG2 0.17 0.05 0.00 -0.04 1.46 1.64 2weyB1 LYS 577 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 2weyB1 LYS 577 HD2 0.06 -0.13 -0.08 -0.04 1.69 1.51 2weyB1 LYS 577 HD3 0.17 0.03 -0.10 -0.04 1.68 1.73 2weyB1 LYS 577 HE2 0.24 0.06 -0.04 -0.04 2.99 3.21 2weyB1 LYS 577 HE3 0.11 -0.00 -0.02 -0.04 2.99 3.04 2weyB1 PHE 578 H -0.50 0.32 -0.41 -0.55 8.34 7.20 2weyB1 PHE 578 HA -0.13 0.06 0.39 -0.75 4.62 4.18 2weyB1 PHE 578 HB2 -0.16 -0.03 0.03 -0.04 3.15 2.94 2weyB1 PHE 578 HB3 -0.12 0.20 0.12 -0.04 3.06 3.22 2weyB1 PHE 578 HD2 -0.21 0.05 -0.23 -0.04 7.28 6.85 2weyB1 PHE 578 HE2 -0.06 0.00 -0.05 -0.04 7.38 7.23 2weyB1 PHE 578 HZ 0.04 -0.05 -0.05 -0.04 7.32 7.22 2weyB1 ASP 579 H -0.11 -0.01 0.16 -0.55 8.40 7.89 2weyB1 ASP 579 HA -0.05 0.21 0.17 -0.75 4.63 4.21 2weyB1 ASP 579 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 2weyB1 ASP 579 HB3 -0.03 0.00 0.14 -0.04 2.70 2.77 2weyB1 HIS 580 H -0.01 0.22 0.17 -0.55 8.41 8.24 2weyB1 HIS 580 HA -0.08 0.11 0.24 -0.75 4.63 4.15 2weyB1 HIS 580 HB2 -0.12 0.08 0.19 -0.04 3.26 3.38 2weyB1 HIS 580 HB3 -0.07 -0.24 0.07 -0.04 3.20 2.92 2weyB1 HIS 580 HD2 -0.12 0.06 0.06 -0.04 6.97 6.93 2weyB1 HIS 580 HE1 -0.01 0.06 0.02 -0.04 7.75 7.77 2weyB1 PRO 581 HA -0.09 0.14 0.50 -0.51 4.44 4.48 2weyB1 PRO 581 HB2 -0.11 0.00 0.01 -0.04 2.28 2.14 2weyB1 PRO 581 HB3 -0.11 0.08 0.08 -0.04 2.02 2.03 2weyB1 PRO 581 HG2 -0.27 0.06 0.08 -0.04 2.03 1.86 2weyB1 PRO 581 HG3 -0.17 0.09 0.09 -0.04 2.03 2.00 2weyB1 PRO 581 HD2 -1.13 0.06 0.22 -0.04 3.68 2.79 2weyB1 PRO 581 HD3 -0.35 0.18 0.12 -0.04 3.65 3.56 2weyB1 LEU 582 H 0.17 0.06 -0.32 -0.55 8.37 7.73 2weyB1 LEU 582 HA -0.02 0.16 0.48 -0.75 4.35 4.22 2weyB1 LEU 582 HB2 0.06 -0.06 0.03 -0.04 1.64 1.63 2weyB1 LEU 582 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.50 2weyB1 LEU 582 HG -0.05 0.00 -0.03 -0.04 1.64 1.52 2weyB1 LEU 582 HD13 -0.32 0.01 -0.01 -0.04 0.93 0.57 2weyB1 LEU 582 HD23 -0.24 0.02 -0.02 -0.04 0.89 0.60 2weyB1 ALA 583 H 0.05 0.25 -0.18 -0.55 8.40 7.97 2weyB1 ALA 583 HA 0.06 0.13 0.61 -0.75 4.34 4.39 2weyB1 ALA 583 HB3 0.00 0.01 -0.22 -0.04 1.41 1.17 2weyB1 ALA 584 H -0.03 0.28 -0.26 -0.55 8.40 7.84 2weyB1 ALA 584 HA -0.04 0.06 0.45 -0.75 4.34 4.06 2weyB1 ALA 584 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 2weyB1 LEU 585 H -0.11 0.05 -0.94 -0.55 8.37 6.82 2weyB1 LEU 585 HA -0.24 0.13 0.82 -0.75 4.35 4.31 2weyB1 LEU 585 HB2 -0.26 0.10 0.07 -0.04 1.64 1.51 2weyB1 LEU 585 HB3 -0.93 -0.00 -0.01 -0.04 1.64 0.66 2weyB1 LEU 585 HG -0.23 0.02 0.01 -0.04 1.64 1.40 2weyB1 LEU 585 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.68 2weyB1 LEU 585 HD23 -0.51 -0.02 0.00 -0.04 0.89 0.32 2weyB1 TYR 586 H -0.04 0.31 0.11 -0.55 8.29 8.12 2weyB1 TYR 586 HA 0.01 0.14 0.85 -0.75 4.56 4.81 2weyB1 TYR 586 HB2 0.01 -0.13 -0.01 -0.04 3.06 2.89 2weyB1 TYR 586 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 2weyB1 TYR 586 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 2weyB1 TYR 586 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 2weyB1 SER 587 H 0.13 0.12 0.11 -0.55 8.46 8.27 2weyB1 SER 587 HA 0.06 0.24 0.93 -0.75 4.49 4.96 2weyB1 SER 587 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 2weyB1 SER 587 HB3 0.03 0.13 -0.08 -0.04 3.93 3.96 2weyB1 THR 588 H 0.10 0.20 -0.01 -0.55 8.28 8.02 2weyB1 THR 588 HA 0.05 0.07 0.47 -0.75 4.39 4.22 2weyB1 THR 588 HB 0.04 0.13 0.03 -0.04 4.32 4.48 2weyB1 THR 588 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 2weyB1 SER 589 H 0.04 0.14 0.06 -0.55 8.46 8.15 2weyB1 SER 589 HA 0.04 -0.07 0.35 -0.75 4.49 4.06 2weyB1 SER 589 HB2 0.01 0.19 0.11 -0.04 3.95 4.22 2weyB1 SER 589 HB3 0.03 -0.01 0.17 -0.04 3.93 4.08 2weyB1 THR 590 H 0.02 0.07 -0.10 -0.55 8.28 7.72 2weyB1 THR 590 HA 0.02 0.16 0.11 -0.75 4.39 3.93 2weyB1 THR 590 HB -0.00 -0.21 0.12 -0.04 4.32 4.19 2weyB1 THR 590 HG23 0.13 0.04 -0.23 -0.04 1.22 1.12 2weyB1 MET 591 H -0.05 0.05 0.02 -0.55 8.47 7.94 2weyB1 MET 591 HA -0.22 0.11 0.32 -0.75 4.52 3.97 2weyB1 MET 591 HB2 -0.00 -0.09 0.07 -0.04 2.15 2.08 2weyB1 MET 591 HB3 -0.22 0.14 -0.01 -0.04 2.03 1.90 2weyB1 MET 591 HG2 -0.12 -0.10 0.03 -0.04 2.63 2.39 2weyB1 MET 591 HG3 -0.20 0.08 0.05 -0.04 2.56 2.45 2weyB1 MET 591 HE3 -0.47 -0.00 0.11 -0.04 2.10 1.70 2weyB1 GLU 592 H -0.02 -0.05 -0.53 -0.55 8.60 7.46 2weyB1 GLU 592 HA 0.21 0.17 0.37 -0.75 4.29 4.29 2weyB1 GLU 592 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 2weyB1 GLU 592 HB3 0.05 0.07 0.00 -0.04 1.99 2.07 2weyB1 GLU 592 HG2 0.10 0.01 0.08 -0.04 2.34 2.49 2weyB1 GLU 592 HG3 0.17 0.25 0.03 -0.04 2.34 2.76 2weyB1 GLN 593 H -0.18 0.57 0.04 -0.55 8.47 8.35 2weyB1 GLN 593 HA -0.02 0.06 0.64 -0.75 4.36 4.29 2weyB1 GLN 593 HB2 -0.78 0.09 0.12 -0.04 2.15 1.54 2weyB1 GLN 593 HB3 -0.27 -0.05 0.08 -0.04 2.02 1.74 2weyB1 GLN 593 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.29 2weyB1 GLN 593 HG3 -0.10 0.24 0.17 -0.04 2.39 2.67 2weyB1 GLN 593 HE21 0.09 -0.14 0.06 -0.04 6.97 6.94 2weyB1 GLN 593 HE22 0.01 0.61 0.15 -0.04 7.69 8.42 2weyB1 HIS 594 H -0.29 0.36 -0.18 -0.55 8.41 7.75 2weyB1 HIS 594 HA -0.09 0.04 0.59 -0.75 4.63 4.42 2weyB1 HIS 594 HB2 -0.01 -0.04 0.02 -0.04 3.26 3.20 2weyB1 HIS 594 HB3 -0.30 -0.01 0.12 -0.04 3.20 2.97 2weyB1 HIS 594 HD2 -0.36 -0.06 -0.09 -0.04 6.97 6.42 2weyB1 HIS 594 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 2weyB1 HIS 595 H -0.23 0.69 0.03 -0.55 8.41 8.35 2weyB1 HIS 595 HA -0.27 0.23 0.47 -0.75 4.63 4.30 2weyB1 HIS 595 HB2 0.03 0.05 0.11 -0.04 3.26 3.41 2weyB1 HIS 595 HB3 -0.01 0.02 -0.08 -0.04 3.20 3.08 2weyB1 HIS 595 HD2 0.06 -0.09 -0.21 -0.04 6.97 6.68 2weyB1 HIS 595 HE1 0.09 -0.11 -0.33 -0.04 7.75 7.36 2weyB1 PHE 596 H 0.17 0.31 -0.35 -0.55 8.34 7.92 2weyB1 PHE 596 HA 0.04 0.08 0.57 -0.75 4.62 4.55 2weyB1 PHE 596 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2weyB1 PHE 596 HB3 -0.01 0.07 0.08 -0.04 3.06 3.17 2weyB1 PHE 596 HD2 0.03 0.05 -0.07 -0.04 7.28 7.25 2weyB1 PHE 596 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 2weyB1 PHE 596 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 2weyB1 SER 597 H -0.00 0.39 -0.28 -0.55 8.46 8.02 2weyB1 SER 597 HA -0.12 -0.02 0.50 -0.75 4.49 4.11 2weyB1 SER 597 HB2 0.11 0.09 0.18 -0.04 3.95 4.29 2weyB1 SER 597 HB3 0.03 0.16 0.23 -0.04 3.93 4.32 2weyB1 GLN 598 H -0.16 0.60 -0.20 -0.55 8.47 8.17 2weyB1 GLN 598 HA -0.06 -0.01 0.36 -0.75 4.36 3.90 2weyB1 GLN 598 HB2 -0.14 0.23 0.11 -0.04 2.15 2.31 2weyB1 GLN 598 HB3 -0.10 -0.06 -0.03 -0.04 2.02 1.79 2weyB1 GLN 598 HG2 -0.40 0.10 0.06 -0.04 2.40 2.12 2weyB1 GLN 598 HG3 -0.34 0.16 -0.10 -0.04 2.39 2.07 2weyB1 GLN 598 HE21 0.08 -0.00 -0.10 -0.04 6.97 6.91 2weyB1 GLN 598 HE22 0.01 -0.07 -0.10 -0.04 7.69 7.49 2weyB1 THR 599 H -0.08 0.32 -0.35 -0.55 8.28 7.63 2weyB1 THR 599 HA 0.04 0.03 0.39 -0.75 4.39 4.09 2weyB1 THR 599 HB -0.07 0.06 0.08 -0.04 4.32 4.36 2weyB1 THR 599 HG23 0.25 -0.03 -0.07 -0.04 1.22 1.33 2weyB1 VAL 600 H -0.36 0.61 -0.11 -0.55 8.24 7.82 2weyB1 VAL 600 HA -0.09 -0.02 0.47 -0.75 4.13 3.74 2weyB1 VAL 600 HB -0.20 0.17 0.11 -0.04 2.12 2.16 2weyB1 VAL 600 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 2weyB1 VAL 600 HG23 -0.76 0.07 0.05 -0.04 0.95 0.27 2weyB1 SER 601 H -0.07 0.39 -0.41 -0.55 8.46 7.81 2weyB1 SER 601 HA -0.02 0.00 0.35 -0.75 4.49 4.07 2weyB1 SER 601 HB2 -0.05 0.15 0.13 -0.04 3.95 4.13 2weyB1 SER 601 HB3 -0.08 -0.07 -0.00 -0.04 3.93 3.73 2weyB1 ILE 602 H -0.01 0.56 -0.03 -0.55 8.25 8.22 2weyB1 ILE 602 HA -0.08 0.05 0.55 -0.75 4.18 3.94 2weyB1 ILE 602 HB 0.04 0.07 0.11 -0.04 1.89 2.06 2weyB1 ILE 602 HG12 -0.10 0.02 -0.01 -0.04 1.49 1.35 2weyB1 ILE 602 HG13 -0.08 0.02 0.02 -0.04 1.21 1.13 2weyB1 ILE 602 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2weyB1 ILE 602 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.63 2weyB1 LEU 603 H 0.15 0.39 -0.33 -0.55 8.37 8.03 2weyB1 LEU 603 HA 0.33 0.08 0.21 -0.75 4.35 4.22 2weyB1 LEU 603 HB2 0.19 0.18 0.14 -0.04 1.64 2.12 2weyB1 LEU 603 HB3 0.28 -0.10 -0.03 -0.04 1.64 1.75 2weyB1 LEU 603 HG 0.50 0.07 0.00 -0.04 1.64 2.17 2weyB1 LEU 603 HD13 0.26 -0.00 -0.06 -0.04 0.93 1.09 2weyB1 LEU 603 HD23 0.25 0.00 0.07 -0.04 0.89 1.17 2weyB1 GLN 604 H 0.08 0.30 -0.42 -0.55 8.47 7.88 2weyB1 GLN 604 HA 0.08 0.05 0.60 -0.75 4.36 4.34 2weyB1 GLN 604 HB2 0.03 0.12 0.06 -0.04 2.15 2.31 2weyB1 GLN 604 HB3 0.03 -0.08 0.07 -0.04 2.02 2.00 2weyB1 GLN 604 HG2 0.06 -0.07 -0.01 -0.04 2.40 2.34 2weyB1 GLN 604 HG3 0.09 0.07 -0.05 -0.04 2.39 2.46 2weyB1 GLN 604 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 2weyB1 GLN 604 HE22 0.08 -0.04 -0.03 -0.04 7.69 7.66 2weyB1 LEU 605 H 0.02 0.28 -0.44 -0.55 8.37 7.68 2weyB1 LEU 605 HA -0.03 0.03 0.52 -0.75 4.35 4.11 2weyB1 LEU 605 HB2 -0.29 0.09 -0.02 -0.04 1.64 1.39 2weyB1 LEU 605 HB3 -0.24 -0.09 0.06 -0.04 1.64 1.33 2weyB1 LEU 605 HG -0.14 0.21 0.16 -0.04 1.64 1.83 2weyB1 LEU 605 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 2weyB1 LEU 605 HD23 -0.12 -0.04 -0.04 -0.04 0.89 0.65 2weyB1 GLU 606 H 0.02 0.13 0.13 -0.55 8.60 8.33 2weyB1 GLU 606 HA 0.05 0.08 0.46 -0.75 4.29 4.12 2weyB1 GLU 606 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 2weyB1 GLU 606 HB3 0.06 0.00 0.06 -0.04 1.99 2.06 2weyB1 GLU 606 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 2weyB1 GLU 606 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 2weyB1 GLY 607 H 0.05 0.16 0.20 -0.55 8.43 8.29 2weyB1 GLY 607 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.83 2weyB1 GLY 607 HA3 -0.02 0.07 0.39 -0.51 4.01 3.94 2weyB1 HIS 608 H 0.22 0.25 -0.85 -0.55 8.41 7.48 2weyB1 HIS 608 HA 0.08 0.12 0.71 -0.75 4.63 4.78 2weyB1 HIS 608 HB2 0.08 0.04 -0.23 -0.04 3.26 3.11 2weyB1 HIS 608 HB3 0.20 0.11 -0.04 -0.04 3.20 3.44 2weyB1 HIS 608 HD2 0.03 0.02 -0.06 -0.04 6.97 6.91 2weyB1 HIS 608 HE1 0.03 -0.07 -0.05 -0.04 7.75 7.62 2weyB1 ASN 609 H 0.12 0.02 -0.06 -0.55 8.53 8.06 2weyB1 ASN 609 HA 0.16 0.12 0.70 -0.75 4.76 4.98 2weyB1 ASN 609 HB2 0.11 0.25 0.18 -0.04 2.88 3.38 2weyB1 ASN 609 HB3 0.07 -0.13 0.17 -0.04 2.79 2.87 2weyB1 ASN 609 HD21 0.14 -0.07 -0.05 -0.04 7.03 7.01 2weyB1 ASN 609 HD22 0.11 0.18 0.04 -0.04 7.74 8.03 2weyB1 ILE 610 H -0.13 0.29 0.21 -0.55 8.25 8.06 2weyB1 ILE 610 HA -0.07 0.09 0.50 -0.75 4.18 3.94 2weyB1 ILE 610 HB -0.02 -0.02 0.03 -0.04 1.89 1.83 2weyB1 ILE 610 HG12 -0.75 0.13 0.11 -0.04 1.49 0.93 2weyB1 ILE 610 HG13 -1.27 -0.05 -0.07 -0.04 1.21 -0.23 2weyB1 ILE 610 HG23 -0.21 0.04 -0.22 -0.04 0.93 0.51 2weyB1 ILE 610 HD13 -0.88 0.01 -0.06 -0.04 0.88 -0.09 2weyB1 PHE 611 H 0.15 0.11 -0.17 -0.55 8.34 7.87 2weyB1 PHE 611 HA -0.01 0.23 0.67 -0.75 4.62 4.75 2weyB1 PHE 611 HB2 0.38 0.04 -0.01 -0.04 3.15 3.52 2weyB1 PHE 611 HB3 0.18 -0.02 0.08 -0.04 3.06 3.26 2weyB1 PHE 611 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2weyB1 PHE 611 HE2 0.01 0.04 -0.10 -0.04 7.38 7.29 2weyB1 PHE 611 HZ 0.03 0.06 -0.12 -0.04 7.32 7.25 2weyB1 SER 612 H 0.07 0.23 -0.50 -0.55 8.46 7.71 2weyB1 SER 612 HA 0.05 0.06 0.24 -0.75 4.49 4.09 2weyB1 SER 612 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 2weyB1 SER 612 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 2weyB1 THR 613 H 0.00 0.11 -0.42 -0.55 8.28 7.43 2weyB1 THR 613 HA -0.00 0.08 0.31 -0.75 4.39 4.02 2weyB1 THR 613 HB -0.03 -0.01 0.14 -0.04 4.32 4.37 2weyB1 THR 613 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 2weyB1 LEU 614 H 0.08 0.49 -0.56 -0.55 8.37 7.83 2weyB1 LEU 614 HA 0.03 0.11 0.90 -0.75 4.35 4.64 2weyB1 LEU 614 HB2 0.19 0.12 -0.02 -0.04 1.64 1.89 2weyB1 LEU 614 HB3 0.09 -0.14 0.00 -0.04 1.64 1.55 2weyB1 LEU 614 HG 0.08 -0.02 -0.17 -0.04 1.64 1.48 2weyB1 LEU 614 HD13 0.23 -0.00 -0.08 -0.04 0.93 1.03 2weyB1 LEU 614 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 2weyB1 SER 615 H 0.03 0.10 0.18 -0.55 8.46 8.23 2weyB1 SER 615 HA 0.02 0.20 0.61 -0.75 4.49 4.56 2weyB1 SER 615 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 2weyB1 SER 615 HB3 0.02 0.15 0.18 -0.04 3.93 4.24 2weyB1 SER 616 H 0.01 0.25 0.20 -0.55 8.46 8.37 2weyB1 SER 616 HA 0.07 0.13 0.45 -0.75 4.49 4.38 2weyB1 SER 616 HB2 0.02 0.05 0.11 -0.04 3.95 4.08 2weyB1 SER 616 HB3 -0.02 0.09 0.15 -0.04 3.93 4.11 2weyB1 SER 617 H 0.03 0.03 -0.39 -0.55 8.46 7.59 2weyB1 SER 617 HA 0.03 0.14 0.53 -0.75 4.49 4.44 2weyB1 SER 617 HB2 0.02 0.01 0.08 -0.04 3.95 4.01 2weyB1 SER 617 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 2weyB1 GLU 618 H 0.05 0.20 -0.14 -0.55 8.60 8.16 2weyB1 GLU 618 HA 0.01 0.11 0.64 -0.75 4.29 4.30 2weyB1 GLU 618 HB2 0.05 0.09 0.08 -0.04 2.09 2.27 2weyB1 GLU 618 HB3 0.03 0.02 0.08 -0.04 1.99 2.07 2weyB1 GLU 618 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 2weyB1 GLU 618 HG3 0.02 -0.11 0.04 -0.04 2.34 2.25 2weyB1 TYR 619 H 0.14 0.35 -0.21 -0.55 8.29 8.03 2weyB1 TYR 619 HA -0.13 0.07 0.45 -0.75 4.56 4.20 2weyB1 TYR 619 HB2 -0.01 0.14 -0.07 -0.04 3.06 3.08 2weyB1 TYR 619 HB3 -0.02 0.02 0.08 -0.04 2.98 3.02 2weyB1 TYR 619 HD2 0.02 0.04 -0.15 -0.04 7.15 7.02 2weyB1 TYR 619 HE2 0.11 -0.04 -0.07 -0.04 6.85 6.81 2weyB1 GLU 620 H 0.10 0.47 -0.18 -0.55 8.60 8.44 2weyB1 GLU 620 HA 0.04 0.06 0.41 -0.75 4.29 4.04 2weyB1 GLU 620 HB2 0.03 -0.02 0.04 -0.04 2.09 2.10 2weyB1 GLU 620 HB3 0.07 0.05 0.13 -0.04 1.99 2.20 2weyB1 GLU 620 HG2 0.04 0.07 0.16 -0.04 2.34 2.56 2weyB1 GLU 620 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2weyB1 GLN 621 H -0.02 0.23 -0.38 -0.55 8.47 7.75 2weyB1 GLN 621 HA -0.03 0.05 0.33 -0.75 4.36 3.96 2weyB1 GLN 621 HB2 -0.03 0.13 0.08 -0.04 2.15 2.29 2weyB1 GLN 621 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.90 2weyB1 GLN 621 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.37 2weyB1 GLN 621 HG3 -0.00 0.22 0.15 -0.04 2.39 2.71 2weyB1 GLN 621 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 2weyB1 GLN 621 HE22 0.01 0.36 -0.06 -0.04 7.69 7.96 2weyB1 VAL 622 H -0.18 0.35 -0.29 -0.55 8.24 7.57 2weyB1 VAL 622 HA -0.11 0.05 0.35 -0.75 4.13 3.66 2weyB1 VAL 622 HB -0.18 0.03 0.08 -0.04 2.12 2.00 2weyB1 VAL 622 HG13 -0.79 0.03 0.07 -0.04 0.97 0.24 2weyB1 VAL 622 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.71 2weyB1 LEU 623 H -0.32 0.47 -0.06 -0.55 8.37 7.91 2weyB1 LEU 623 HA -0.06 0.06 0.51 -0.75 4.35 4.11 2weyB1 LEU 623 HB2 -0.09 0.10 0.08 -0.04 1.64 1.69 2weyB1 LEU 623 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.71 2weyB1 LEU 623 HG -0.71 0.11 0.04 -0.04 1.64 1.04 2weyB1 LEU 623 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 2weyB1 LEU 623 HD23 -0.23 -0.01 -0.04 -0.04 0.89 0.57 2weyB1 GLU 624 H -0.07 0.36 -0.39 -0.55 8.60 7.96 2weyB1 GLU 624 HA -0.06 0.02 0.51 -0.75 4.29 4.01 2weyB1 GLU 624 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 2weyB1 GLU 624 HB3 -0.04 0.25 0.17 -0.04 1.99 2.33 2weyB1 GLU 624 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2weyB1 GLU 624 HG3 -0.03 -0.04 -0.15 -0.04 2.34 2.07 2weyB1 ILE 625 H -0.06 0.41 -0.11 -0.55 8.25 7.94 2weyB1 ILE 625 HA -0.03 -0.00 0.41 -0.75 4.18 3.81 2weyB1 ILE 625 HB -0.03 0.14 0.21 -0.04 1.89 2.16 2weyB1 ILE 625 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 2weyB1 ILE 625 HG13 -0.02 0.13 0.05 -0.04 1.21 1.32 2weyB1 ILE 625 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 2weyB1 ILE 625 HD13 0.00 -0.04 -0.16 -0.04 0.88 0.64 2weyB1 ILE 626 H -0.04 0.57 -0.10 -0.55 8.25 8.13 2weyB1 ILE 626 HA 0.02 0.06 0.36 -0.75 4.18 3.87 2weyB1 ILE 626 HB 0.14 0.03 0.12 -0.04 1.89 2.14 2weyB1 ILE 626 HG12 0.13 0.12 0.09 -0.04 1.49 1.79 2weyB1 ILE 626 HG13 0.03 0.03 0.09 -0.04 1.21 1.32 2weyB1 ILE 626 HG23 0.25 -0.02 -0.08 -0.04 0.93 1.04 2weyB1 ILE 626 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.78 2weyB1 ARG 627 H -0.24 0.55 -0.24 -0.55 8.46 7.99 2weyB1 ARG 627 HA -1.22 0.03 0.41 -0.75 4.34 2.81 2weyB1 ARG 627 HB2 -0.95 0.09 0.13 -0.04 1.90 1.13 2weyB1 ARG 627 HB3 -0.33 0.03 0.18 -0.04 1.80 1.64 2weyB1 ARG 627 HG2 -0.35 -0.04 -0.24 -0.04 1.67 1.00 2weyB1 ARG 627 HG3 -0.92 -0.02 0.00 -0.04 1.67 0.70 2weyB1 ARG 627 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.04 2weyB1 ARG 627 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 2weyB1 LYS 628 H -0.16 0.59 -0.10 -0.55 8.42 8.20 2weyB1 LYS 628 HA -0.09 -0.02 0.36 -0.75 4.32 3.83 2weyB1 LYS 628 HB2 -0.05 0.13 0.14 -0.04 1.87 2.05 2weyB1 LYS 628 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 2weyB1 LYS 628 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 2weyB1 LYS 628 HG3 -0.07 0.03 0.07 -0.04 1.46 1.44 2weyB1 LYS 628 HD2 -0.03 0.08 -0.12 -0.04 1.69 1.58 2weyB1 LYS 628 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.53 2weyB1 LYS 628 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2weyB1 LYS 628 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2weyB1 ALA 629 H -0.06 0.49 -0.30 -0.55 8.40 7.98 2weyB1 ALA 629 HA -0.02 0.00 0.30 -0.75 4.34 3.88 2weyB1 ALA 629 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2weyB1 ILE 630 H -0.05 0.59 -0.12 -0.55 8.25 8.12 2weyB1 ILE 630 HA 0.09 0.06 0.42 -0.75 4.18 3.99 2weyB1 ILE 630 HB 0.04 0.03 0.09 -0.04 1.89 2.01 2weyB1 ILE 630 HG12 0.16 0.03 -0.05 -0.04 1.49 1.59 2weyB1 ILE 630 HG13 0.09 0.19 0.09 -0.04 1.21 1.54 2weyB1 ILE 630 HG23 0.18 -0.02 -0.01 -0.04 0.93 1.05 2weyB1 ILE 630 HD13 0.27 -0.02 -0.17 -0.04 0.88 0.92 2weyB1 ILE 631 H -0.06 0.55 -0.18 -0.55 8.25 8.00 2weyB1 ILE 631 HA 0.03 -0.03 0.56 -0.75 4.18 3.98 2weyB1 ILE 631 HB -0.05 0.12 0.10 -0.04 1.89 2.02 2weyB1 ILE 631 HG12 -0.15 0.30 0.06 -0.04 1.49 1.67 2weyB1 ILE 631 HG13 -0.09 -0.08 -0.05 -0.04 1.21 0.95 2weyB1 ILE 631 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 2weyB1 ILE 631 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2weyB1 ALA 632 H -0.00 0.57 -0.18 -0.55 8.40 8.24 2weyB1 ALA 632 HA 0.03 -0.04 0.37 -0.75 4.34 3.95 2weyB1 ALA 632 HB3 0.01 0.06 0.13 -0.04 1.41 1.56 2weyB1 THR 633 H 0.05 0.27 -0.70 -0.55 8.28 7.36 2weyB1 THR 633 HA 0.03 0.06 0.24 -0.75 4.39 3.96 2weyB1 THR 633 HB 0.17 -0.10 0.05 -0.04 4.32 4.40 2weyB1 THR 633 HG23 0.04 0.06 -0.00 -0.04 1.22 1.27 2weyB1 ASP 634 H 0.08 0.49 -0.48 -0.55 8.40 7.94 2weyB1 ASP 634 HA 0.11 -0.07 0.57 -0.75 4.63 4.49 2weyB1 ASP 634 HB2 0.08 0.07 0.16 -0.04 2.71 2.98 2weyB1 ASP 634 HB3 0.08 0.15 0.17 -0.04 2.70 3.06 2weyB1 LEU 635 H 0.12 0.11 0.24 -0.55 8.37 8.29 2weyB1 LEU 635 HA 0.04 0.20 0.20 -0.75 4.35 4.04 2weyB1 LEU 635 HB2 0.10 0.10 0.16 -0.04 1.64 1.97 2weyB1 LEU 635 HB3 0.17 -0.09 0.09 -0.04 1.64 1.76 2weyB1 LEU 635 HG 0.01 -0.04 -0.02 -0.04 1.64 1.55 2weyB1 LEU 635 HD13 -0.23 0.03 0.00 -0.04 0.93 0.69 2weyB1 LEU 635 HD23 0.22 -0.00 -0.01 -0.04 0.89 1.06 2weyB1 ALA 636 H 0.18 0.02 -0.08 -0.55 8.40 7.98 2weyB1 ALA 636 HA 0.44 0.09 0.46 -0.75 4.34 4.58 2weyB1 ALA 636 HB3 0.14 0.00 0.07 -0.04 1.41 1.57 2weyB1 LEU 637 H 0.15 0.28 -0.47 -0.55 8.37 7.78 2weyB1 LEU 637 HA 0.11 0.03 0.40 -0.75 4.35 4.13 2weyB1 LEU 637 HB2 0.08 -0.15 0.06 -0.04 1.64 1.59 2weyB1 LEU 637 HB3 0.08 0.25 -0.01 -0.04 1.64 1.91 2weyB1 LEU 637 HG 0.05 -0.06 0.03 -0.04 1.64 1.63 2weyB1 LEU 637 HD13 0.04 0.01 -0.03 -0.04 0.93 0.92 2weyB1 LEU 637 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2weyB1 TYR 638 H 0.18 0.35 -0.32 -0.55 8.29 7.95 2weyB1 TYR 638 HA -0.05 0.08 0.43 -0.75 4.56 4.26 2weyB1 TYR 638 HB2 -0.14 0.08 0.05 -0.04 3.06 3.01 2weyB1 TYR 638 HB3 -0.20 0.16 0.17 -0.04 2.98 3.06 2weyB1 TYR 638 HD2 -0.71 0.06 0.01 -0.04 7.15 6.46 2weyB1 TYR 638 HE2 -0.62 -0.00 -0.01 -0.04 6.85 6.17 2weyB1 PHE 639 H 0.04 0.28 -0.15 -0.55 8.34 7.97 2weyB1 PHE 639 HA -0.89 0.08 0.23 -0.75 4.62 3.28 2weyB1 PHE 639 HB2 -0.10 0.01 0.14 -0.04 3.15 3.16 2weyB1 PHE 639 HB3 -0.16 0.01 0.02 -0.04 3.06 2.90 2weyB1 PHE 639 HD2 -0.01 0.10 0.09 -0.04 7.28 7.42 2weyB1 PHE 639 HE2 0.11 -0.02 -0.07 -0.04 7.38 7.36 2weyB1 PHE 639 HZ 0.12 -0.05 -0.04 -0.04 7.32 7.31 2weyB1 GLY 640 H 0.05 0.20 -0.13 -0.55 8.43 8.00 2weyB1 GLY 640 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 2weyB1 GLY 640 HA3 -0.00 0.08 0.26 -0.51 4.01 3.84 2weyB1 ASN 641 H -0.08 0.28 -0.36 -0.55 8.53 7.83 2weyB1 ASN 641 HA -0.03 0.03 0.50 -0.75 4.76 4.50 2weyB1 ASN 641 HB2 -0.01 0.05 0.12 -0.04 2.88 3.01 2weyB1 ASN 641 HB3 -0.04 0.17 0.21 -0.04 2.79 3.09 2weyB1 ASN 641 HD21 0.01 0.24 -0.00 -0.04 7.03 7.24 2weyB1 ASN 641 HD22 0.03 0.01 -0.11 -0.04 7.74 7.63 2weyB1 ARG 642 H -0.25 0.70 0.06 -0.55 8.46 8.41 2weyB1 ARG 642 HA -0.07 0.03 0.42 -0.75 4.34 3.97 2weyB1 ARG 642 HB2 -0.08 0.01 0.06 -0.04 1.90 1.85 2weyB1 ARG 642 HB3 -0.54 0.11 0.10 -0.04 1.80 1.43 2weyB1 ARG 642 HG2 -0.05 -0.07 -0.07 -0.04 1.67 1.44 2weyB1 ARG 642 HG3 0.02 0.02 -0.12 -0.04 1.67 1.55 2weyB1 ARG 642 HD2 -0.10 0.01 -0.10 -0.04 3.22 2.99 2weyB1 ARG 642 HD3 -0.21 0.08 -0.13 -0.04 3.22 2.93 2weyB1 LYS 643 H -0.14 0.59 -0.12 -0.55 8.42 8.19 2weyB1 LYS 643 HA -0.04 0.04 0.55 -0.75 4.32 4.11 2weyB1 LYS 643 HB2 -0.05 0.11 0.11 -0.04 1.87 2.00 2weyB1 LYS 643 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 2weyB1 LYS 643 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2weyB1 LYS 643 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.45 2weyB1 LYS 643 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.61 2weyB1 LYS 643 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2weyB1 LYS 643 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2weyB1 LYS 643 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2weyB1 GLN 644 H -0.05 0.53 -0.24 -0.55 8.47 8.16 2weyB1 GLN 644 HA -0.02 0.01 0.65 -0.75 4.36 4.24 2weyB1 GLN 644 HB2 -0.03 0.24 0.29 -0.04 2.15 2.61 2weyB1 GLN 644 HB3 -0.03 -0.06 0.00 -0.04 2.02 1.89 2weyB1 GLN 644 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 2weyB1 GLN 644 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 2weyB1 GLN 644 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 2weyB1 GLN 644 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 2weyB1 LEU 645 H -0.04 0.48 -0.19 -0.55 8.37 8.06 2weyB1 LEU 645 HA -0.06 0.00 0.60 -0.75 4.35 4.14 2weyB1 LEU 645 HB2 -0.04 0.11 0.16 -0.04 1.64 1.83 2weyB1 LEU 645 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.50 2weyB1 LEU 645 HG -0.05 0.03 -0.05 -0.04 1.64 1.53 2weyB1 LEU 645 HD13 -0.02 0.00 -0.27 -0.04 0.93 0.60 2weyB1 LEU 645 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.73 2weyB1 GLU 646 H -0.02 0.47 -0.18 -0.55 8.60 8.33 2weyB1 GLU 646 HA 0.06 0.02 0.39 -0.75 4.29 4.01 2weyB1 GLU 646 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 2weyB1 GLU 646 HB3 0.00 0.20 0.22 -0.04 1.99 2.37 2weyB1 GLU 646 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 2weyB1 GLU 646 HG3 0.04 -0.03 -0.18 -0.04 2.34 2.12 2weyB1 GLU 647 H 0.00 0.38 -0.17 -0.55 8.60 8.27 2weyB1 GLU 647 HA 0.00 0.01 0.38 -0.75 4.29 3.93 2weyB1 GLU 647 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 2weyB1 GLU 647 HB3 -0.01 0.12 0.12 -0.04 1.99 2.19 2weyB1 GLU 647 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.26 2weyB1 GLU 647 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.09 2weyB1 MET 648 H -0.01 0.33 -0.35 -0.55 8.47 7.89 2weyB1 MET 648 HA -0.01 -0.03 0.20 -0.75 4.52 3.92 2weyB1 MET 648 HB2 -0.07 0.12 0.15 -0.04 2.15 2.31 2weyB1 MET 648 HB3 -0.09 -0.10 -0.13 -0.04 2.03 1.66 2weyB1 MET 648 HG2 -0.07 -0.05 -0.07 -0.04 2.63 2.41 2weyB1 MET 648 HG3 -0.07 0.22 0.10 -0.04 2.56 2.77 2weyB1 MET 648 HE3 -0.07 0.02 -0.05 -0.04 2.10 1.96 2weyB1 TYR 649 H 0.12 0.61 -0.05 -0.55 8.29 8.42 2weyB1 TYR 649 HA -0.01 -0.02 0.40 -0.75 4.56 4.17 2weyB1 TYR 649 HB2 -0.02 -0.04 0.06 -0.04 3.06 3.02 2weyB1 TYR 649 HB3 -0.02 0.15 0.14 -0.04 2.98 3.20 2weyB1 TYR 649 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 2weyB1 TYR 649 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 2weyB1 GLN 650 H 0.03 0.48 -0.08 -0.55 8.47 8.35 2weyB1 GLN 650 HA -0.45 0.02 0.35 -0.75 4.36 3.53 2weyB1 GLN 650 HB2 -0.02 0.09 0.13 -0.04 2.15 2.30 2weyB1 GLN 650 HB3 -0.06 -0.06 -0.01 -0.04 2.02 1.85 2weyB1 GLN 650 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 2weyB1 GLN 650 HG3 0.15 0.12 0.09 -0.04 2.39 2.70 2weyB1 GLN 650 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.89 2weyB1 GLN 650 HE22 0.07 0.00 -0.02 -0.04 7.69 7.71 2weyB1 THR 651 H -0.07 0.47 -0.17 -0.55 8.28 7.97 2weyB1 THR 651 HA -0.06 0.08 0.53 -0.75 4.39 4.18 2weyB1 THR 651 HB -0.02 -0.05 0.10 -0.04 4.32 4.30 2weyB1 THR 651 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 2weyB1 GLY 652 H -0.10 0.37 -0.28 -0.55 8.43 7.87 2weyB1 GLY 652 HA2 -0.06 0.07 0.38 -0.51 4.01 3.90 2weyB1 GLY 652 HA3 -0.05 0.09 0.67 -0.51 4.01 4.21 2weyB1 SER 653 H -0.01 0.19 -0.12 -0.55 8.46 7.98 2weyB1 SER 653 HA 0.04 0.11 0.51 -0.75 4.49 4.39 2weyB1 SER 653 HB2 0.05 -0.06 0.10 -0.04 3.95 4.00 2weyB1 SER 653 HB3 0.02 0.02 -0.00 -0.04 3.93 3.93 2weyB1 LEU 654 H 0.04 0.22 -0.45 -0.55 8.37 7.63 2weyB1 LEU 654 HA 0.06 0.00 0.54 -0.75 4.35 4.20 2weyB1 LEU 654 HB2 0.03 -0.11 -0.34 -0.04 1.64 1.19 2weyB1 LEU 654 HB3 0.08 0.08 -0.07 -0.04 1.64 1.70 2weyB1 LEU 654 HG 0.08 -0.05 -0.33 -0.04 1.64 1.31 2weyB1 LEU 654 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.73 2weyB1 LEU 654 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 2weyB1 ASN 655 H 0.67 0.19 0.13 -0.55 8.53 8.97 2weyB1 ASN 655 HA 0.08 0.18 0.78 -0.75 4.76 5.04 2weyB1 ASN 655 HB2 0.04 0.20 -0.10 -0.04 2.88 2.97 2weyB1 ASN 655 HB3 -0.02 0.02 0.08 -0.04 2.79 2.83 2weyB1 ASN 655 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2weyB1 ASN 655 HD22 0.01 0.17 0.09 -0.04 7.74 7.97 2weyB1 LEU 656 H 0.04 0.26 0.11 -0.55 8.37 8.23 2weyB1 LEU 656 HA 0.06 0.10 0.49 -0.75 4.35 4.25 2weyB1 LEU 656 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 2weyB1 LEU 656 HB3 -0.05 0.06 0.07 -0.04 1.64 1.68 2weyB1 LEU 656 HG -0.05 0.09 0.02 -0.04 1.64 1.66 2weyB1 LEU 656 HD13 -0.03 0.00 0.04 -0.04 0.93 0.89 2weyB1 LEU 656 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 2weyB1 ASN 657 H -0.01 0.03 -0.22 -0.55 8.53 7.77 2weyB1 ASN 657 HA -0.02 0.16 0.68 -0.75 4.76 4.82 2weyB1 ASN 657 HB2 -0.03 -0.02 0.02 -0.04 2.88 2.81 2weyB1 ASN 657 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 2weyB1 ASN 657 HD21 -0.02 0.04 -0.01 -0.04 7.03 6.99 2weyB1 ASN 657 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 2weyB1 ASN 658 H -0.08 0.14 -0.26 -0.55 8.53 7.78 2weyB1 ASN 658 HA -0.12 0.03 0.58 -0.75 4.76 4.50 2weyB1 ASN 658 HB2 -0.35 0.03 0.11 -0.04 2.88 2.63 2weyB1 ASN 658 HB3 -0.57 0.31 0.22 -0.04 2.79 2.71 2weyB1 ASN 658 HD21 -0.26 -0.00 -0.03 -0.04 7.03 6.70 2weyB1 ASN 658 HD22 -0.46 0.08 0.02 -0.04 7.74 7.34 2weyB1 GLN 659 H -0.05 0.16 0.18 -0.55 8.47 8.22 2weyB1 GLN 659 HA 0.01 0.16 0.35 -0.75 4.36 4.12 2weyB1 GLN 659 HB2 -0.01 0.09 0.17 -0.04 2.15 2.35 2weyB1 GLN 659 HB3 -0.01 -0.05 0.17 -0.04 2.02 2.10 2weyB1 GLN 659 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 2weyB1 GLN 659 HG3 0.01 -0.02 -0.12 -0.04 2.39 2.22 2weyB1 GLN 659 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 2weyB1 GLN 659 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 2weyB1 SER 660 H 0.00 0.15 0.01 -0.55 8.46 8.07 2weyB1 SER 660 HA 0.05 0.07 0.32 -0.75 4.49 4.17 2weyB1 SER 660 HB2 0.06 0.06 0.11 -0.04 3.95 4.14 2weyB1 SER 660 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 2weyB1 HIS 661 H 0.13 0.18 -1.06 -0.55 8.41 7.12 2weyB1 HIS 661 HA 0.01 0.13 0.74 -0.75 4.63 4.75 2weyB1 HIS 661 HB2 0.01 0.34 0.14 -0.04 3.26 3.72 2weyB1 HIS 661 HB3 0.01 -0.04 -0.08 -0.04 3.20 3.04 2weyB1 HIS 661 HD2 0.01 -0.06 -0.36 -0.04 6.97 6.51 2weyB1 HIS 661 HE1 0.01 0.43 0.19 -0.04 7.75 8.33 2weyB1 ARG 662 H 0.10 0.47 0.16 -0.55 8.46 8.64 2weyB1 ARG 662 HA 0.08 0.05 0.54 -0.75 4.34 4.26 2weyB1 ARG 662 HB2 0.06 -0.02 0.19 -0.04 1.90 2.09 2weyB1 ARG 662 HB3 0.08 -0.02 0.10 -0.04 1.80 1.92 2weyB1 ARG 662 HG2 0.02 0.06 0.18 -0.04 1.67 1.89 2weyB1 ARG 662 HG3 0.04 0.19 0.17 -0.04 1.67 2.02 2weyB1 ARG 662 HD2 -0.00 0.12 0.03 -0.04 3.22 3.33 2weyB1 ARG 662 HD3 0.02 -0.12 0.04 -0.04 3.22 3.12 2weyB1 ASP 663 H 0.06 0.55 -0.01 -0.55 8.40 8.45 2weyB1 ASP 663 HA 0.04 0.03 0.26 -0.75 4.63 4.19 2weyB1 ASP 663 HB2 0.04 0.00 -0.05 -0.04 2.71 2.66 2weyB1 ASP 663 HB3 0.02 0.02 -0.05 -0.04 2.70 2.66 2weyB1 ARG 664 H 0.05 0.14 -0.77 -0.55 8.46 7.33 2weyB1 ARG 664 HA 0.01 0.04 0.54 -0.75 4.34 4.19 2weyB1 ARG 664 HB2 -0.01 0.13 0.20 -0.04 1.90 2.18 2weyB1 ARG 664 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 2weyB1 ARG 664 HG2 0.01 -0.08 0.02 -0.04 1.67 1.58 2weyB1 ARG 664 HG3 0.03 0.44 0.18 -0.04 1.67 2.28 2weyB1 ARG 664 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2weyB1 ARG 664 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.15 2weyB1 VAL 665 H 0.04 0.73 0.10 -0.55 8.24 8.56 2weyB1 VAL 665 HA 0.02 -0.01 0.36 -0.75 4.13 3.75 2weyB1 VAL 665 HB 0.08 0.04 0.23 -0.04 2.12 2.42 2weyB1 VAL 665 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 2weyB1 VAL 665 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 2weyB1 ILE 666 H 0.08 1.03 -0.02 -0.55 8.25 8.80 2weyB1 ILE 666 HA 0.04 -0.00 0.39 -0.75 4.18 3.86 2weyB1 ILE 666 HB 0.05 0.07 -0.06 -0.04 1.89 1.91 2weyB1 ILE 666 HG12 0.07 -0.01 -0.04 -0.04 1.49 1.47 2weyB1 ILE 666 HG13 0.22 -0.00 -0.02 -0.04 1.21 1.37 2weyB1 ILE 666 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2weyB1 ILE 666 HD13 0.13 -0.04 -0.17 -0.04 0.88 0.76 2weyB1 GLY 667 H 0.02 0.37 -0.50 -0.55 8.43 7.77 2weyB1 GLY 667 HA2 0.01 -0.02 0.38 -0.51 4.01 3.86 2weyB1 GLY 667 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 2weyB1 LEU 668 H 0.02 0.48 -0.12 -0.55 8.37 8.20 2weyB1 LEU 668 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 2weyB1 LEU 668 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 2weyB1 LEU 668 HB3 0.01 0.13 0.06 -0.04 1.64 1.79 2weyB1 LEU 668 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 2weyB1 LEU 668 HD13 0.09 -0.03 0.03 -0.04 0.93 0.98 2weyB1 LEU 668 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.75 2weyB1 MET 669 H 0.00 0.51 -0.21 -0.55 8.47 8.22 2weyB1 MET 669 HA -0.01 -0.00 0.44 -0.75 4.52 4.20 2weyB1 MET 669 HB2 -0.03 0.19 0.20 -0.04 2.15 2.47 2weyB1 MET 669 HB3 -0.06 -0.05 -0.04 -0.04 2.03 1.84 2weyB1 MET 669 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.55 2weyB1 MET 669 HG3 0.04 0.08 -0.02 -0.04 2.56 2.62 2weyB1 MET 669 HE3 -0.51 0.00 -0.10 -0.04 2.10 1.45 2weyB1 MET 670 H -0.04 0.65 -0.08 -0.55 8.47 8.46 2weyB1 MET 670 HA -0.09 -0.02 0.36 -0.75 4.52 4.03 2weyB1 MET 670 HB2 -0.03 0.18 0.09 -0.04 2.15 2.34 2weyB1 MET 670 HB3 -0.06 -0.03 -0.07 -0.04 2.03 1.83 2weyB1 MET 670 HG2 -0.04 0.12 0.02 -0.04 2.63 2.69 2weyB1 MET 670 HG3 -0.02 0.02 0.03 -0.04 2.56 2.54 2weyB1 MET 670 HE3 -0.06 0.02 -0.25 -0.04 2.10 1.77 2weyB1 THR 671 H -0.06 0.50 -0.24 -0.55 8.28 7.93 2weyB1 THR 671 HA -0.12 -0.00 0.32 -0.75 4.39 3.83 2weyB1 THR 671 HB -0.18 0.11 0.06 -0.04 4.32 4.26 2weyB1 THR 671 HG23 -0.60 -0.04 -0.06 -0.04 1.22 0.47 2weyB1 ALA 672 H -0.10 0.59 -0.28 -0.55 8.40 8.07 2weyB1 ALA 672 HA -0.27 -0.04 0.33 -0.75 4.34 3.60 2weyB1 ALA 672 HB3 0.07 0.04 0.06 -0.04 1.41 1.53 2weyB1 CYS 673 H -0.03 0.65 -0.03 -0.55 8.50 8.54 2weyB1 CYS 673 HA 0.02 -0.03 0.37 -0.75 4.58 4.18 2weyB1 CYS 673 HB2 -0.13 0.10 0.10 -0.04 2.97 3.00 2weyB1 CYS 673 HB3 -0.09 0.05 0.10 -0.04 2.97 2.99 2weyB1 ASP 674 H -0.11 0.63 -0.23 -0.55 8.40 8.15 2weyB1 ASP 674 HA -0.14 -0.03 0.29 -0.75 4.63 4.00 2weyB1 ASP 674 HB2 -0.11 0.24 0.11 -0.04 2.71 2.91 2weyB1 ASP 674 HB3 -0.05 0.12 0.07 -0.04 2.70 2.81 2weyB1 LEU 675 H -0.01 0.42 -0.52 -0.55 8.37 7.71 2weyB1 LEU 675 HA 0.09 0.08 0.67 -0.75 4.35 4.44 2weyB1 LEU 675 HB2 -0.04 0.15 0.02 -0.04 1.64 1.73 2weyB1 LEU 675 HB3 0.10 -0.14 0.08 -0.04 1.64 1.64 2weyB1 LEU 675 HG -0.10 0.27 -0.01 -0.04 1.64 1.76 2weyB1 LEU 675 HD13 -0.23 -0.03 -0.10 -0.04 0.93 0.53 2weyB1 LEU 675 HD23 0.16 -0.03 -0.09 -0.04 0.89 0.89 2weyB1 CYS 676 H 0.06 0.52 -0.23 -0.55 8.50 8.31 2weyB1 CYS 676 HA 0.16 -0.00 0.17 -0.75 4.58 4.16 2weyB1 CYS 676 HB2 0.08 -0.05 0.07 -0.04 2.97 3.03 2weyB1 CYS 676 HB3 0.09 0.10 0.13 -0.04 2.97 3.24 2weyB1 SER 677 H 0.07 0.17 -0.73 -0.55 8.46 7.43 2weyB1 SER 677 HA 0.05 -0.01 0.45 -0.75 4.49 4.22 2weyB1 SER 677 HB2 0.10 -0.03 0.05 -0.04 3.95 4.03 2weyB1 SER 677 HB3 0.09 0.11 0.02 -0.04 3.93 4.10 2weyB1 VAL 678 H 0.12 0.58 -0.23 -0.55 8.24 8.17 2weyB1 VAL 678 HA 0.29 0.11 0.69 -0.75 4.13 4.45 2weyB1 VAL 678 HB -0.11 -0.02 0.13 -0.04 2.12 2.08 2weyB1 VAL 678 HG13 0.14 -0.01 -0.04 -0.04 0.97 1.03 2weyB1 VAL 678 HG23 0.10 0.08 -0.12 -0.04 0.95 0.96 2weyB1 THR 679 H 0.08 0.63 -0.35 -0.55 8.28 8.09 2weyB1 THR 679 HA 0.01 0.16 0.70 -0.75 4.39 4.51 2weyB1 THR 679 HB -0.12 -0.08 0.11 -0.04 4.32 4.19 2weyB1 THR 679 HG23 -0.36 -0.02 -0.19 -0.04 1.22 0.60 2weyB1 LYS 680 H 0.10 0.11 -0.20 -0.55 8.42 7.88 2weyB1 LYS 680 HA 0.13 0.16 0.62 -0.75 4.32 4.48 2weyB1 LYS 680 HB2 0.05 -0.01 -0.03 -0.04 1.87 1.84 2weyB1 LYS 680 HB3 0.04 -0.12 0.12 -0.04 1.79 1.78 2weyB1 LYS 680 HG2 0.05 0.09 -0.00 -0.04 1.46 1.55 2weyB1 LYS 680 HG3 -0.01 -0.10 -0.03 -0.04 1.46 1.28 2weyB1 LYS 680 HD2 -0.02 -0.06 -0.23 -0.04 1.69 1.33 2weyB1 LYS 680 HD3 0.09 0.04 -0.22 -0.04 1.68 1.55 2weyB1 LYS 680 HE2 0.04 0.06 -0.22 -0.04 2.99 2.83 2weyB1 LYS 680 HE3 -0.05 -0.17 -0.09 -0.04 2.99 2.64 2weyB1 LEU 681 H 0.09 0.13 0.15 -0.55 8.37 8.19 2weyB1 LEU 681 HA 0.07 0.17 0.55 -0.75 4.35 4.39 2weyB1 LEU 681 HB2 0.06 -0.03 0.16 -0.04 1.64 1.79 2weyB1 LEU 681 HB3 0.05 -0.03 0.05 -0.04 1.64 1.68 2weyB1 LEU 681 HG -0.01 0.00 0.05 -0.04 1.64 1.64 2weyB1 LEU 681 HD13 -0.14 0.02 -0.05 -0.04 0.93 0.72 2weyB1 LEU 681 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 2weyB1 TRP 682 H 0.22 0.17 0.14 -0.55 7.97 7.95 2weyB1 TRP 682 HA -0.10 0.09 0.22 -0.75 4.62 4.08 2weyB1 TRP 682 HB2 -0.12 0.07 0.10 -0.04 3.23 3.24 2weyB1 TRP 682 HB3 -0.09 0.01 0.13 -0.04 3.23 3.23 2weyB1 TRP 682 HD1 -0.11 0.00 -0.07 -0.04 7.22 7.00 2weyB1 TRP 682 HE1 -0.16 0.00 -0.05 -0.04 10.20 9.95 2weyB1 TRP 682 HE3 -0.31 0.03 0.02 -0.04 7.59 7.29 2weyB1 TRP 682 HZ2 -0.41 0.03 -0.05 -0.04 7.44 6.97 2weyB1 TRP 682 HZ3 -1.62 0.06 -0.05 -0.04 7.13 5.48 2weyB1 TRP 682 HH2 -2.11 0.00 -0.08 -0.04 7.19 4.96 2weyB1 PRO 683 HA -0.52 0.09 0.41 -0.51 4.44 3.92 2weyB1 PRO 683 HB2 -0.10 0.02 -0.00 -0.04 2.28 2.16 2weyB1 PRO 683 HB3 -0.12 0.06 0.08 -0.04 2.02 2.00 2weyB1 PRO 683 HG2 -0.00 0.06 0.04 -0.04 2.03 2.08 2weyB1 PRO 683 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2weyB1 PRO 683 HD2 0.02 0.03 -0.15 -0.04 3.68 3.54 2weyB1 PRO 683 HD3 0.14 0.08 0.09 -0.04 3.65 3.93 2weyB1 VAL 684 H -0.10 0.19 -0.24 -0.55 8.24 7.53 2weyB1 VAL 684 HA -0.12 0.03 0.49 -0.75 4.13 3.77 2weyB1 VAL 684 HB -0.03 0.15 0.15 -0.04 2.12 2.35 2weyB1 VAL 684 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.77 2weyB1 VAL 684 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.89 2weyB1 THR 685 H -0.08 0.62 -0.10 -0.55 8.28 8.17 2weyB1 THR 685 HA 0.01 0.06 0.40 -0.75 4.39 4.10 2weyB1 THR 685 HB 0.08 0.02 -0.13 -0.04 4.32 4.24 2weyB1 THR 685 HG23 0.27 -0.01 -0.17 -0.04 1.22 1.27 2weyB1 LYS 686 H -0.65 0.57 -0.28 -0.55 8.42 7.50 2weyB1 LYS 686 HA -0.53 0.00 0.38 -0.75 4.32 3.41 2weyB1 LYS 686 HB2 -1.46 0.18 0.13 -0.04 1.87 0.69 2weyB1 LYS 686 HB3 -0.54 0.08 0.08 -0.04 1.79 1.37 2weyB1 LYS 686 HG2 -0.33 -0.04 -0.01 -0.04 1.46 1.03 2weyB1 LYS 686 HG3 -0.99 -0.02 0.03 -0.04 1.46 0.44 2weyB1 LYS 686 HD2 -0.79 -0.01 -0.02 -0.04 1.69 0.83 2weyB1 LYS 686 HD3 -0.30 -0.01 -0.01 -0.04 1.68 1.32 2weyB1 LYS 686 HE2 0.15 0.01 -0.01 -0.04 2.99 3.09 2weyB1 LYS 686 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2weyB1 LEU 687 H -0.22 0.39 -0.20 -0.55 8.37 7.80 2weyB1 LEU 687 HA -0.08 0.04 0.49 -0.75 4.35 4.05 2weyB1 LEU 687 HB2 -0.10 0.12 0.20 -0.04 1.64 1.81 2weyB1 LEU 687 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.52 2weyB1 LEU 687 HG -0.16 0.12 0.10 -0.04 1.64 1.66 2weyB1 LEU 687 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 2weyB1 LEU 687 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2weyB1 THR 688 H -0.06 0.52 0.03 -0.55 8.28 8.21 2weyB1 THR 688 HA -0.03 -0.00 0.46 -0.75 4.39 4.07 2weyB1 THR 688 HB 0.01 0.15 0.06 -0.04 4.32 4.50 2weyB1 THR 688 HG23 0.05 -0.03 0.05 -0.04 1.22 1.25 2weyB1 ALA 689 H 0.02 0.46 -0.39 -0.55 8.40 7.94 2weyB1 ALA 689 HA -0.06 -0.01 0.54 -0.75 4.34 4.05 2weyB1 ALA 689 HB3 0.22 0.08 0.08 -0.04 1.41 1.75 2weyB1 ASN 690 H -0.03 0.39 -0.14 -0.55 8.53 8.21 2weyB1 ASN 690 HA -0.09 0.02 0.51 -0.75 4.76 4.45 2weyB1 ASN 690 HB2 -0.03 0.23 0.19 -0.04 2.88 3.22 2weyB1 ASN 690 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.75 2weyB1 ASN 690 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2weyB1 ASN 690 HD22 -0.02 -0.01 0.10 -0.04 7.74 7.76 2weyB1 ASP 691 H -0.10 0.33 -0.22 -0.55 8.40 7.86 2weyB1 ASP 691 HA -0.10 0.05 0.57 -0.75 4.63 4.39 2weyB1 ASP 691 HB2 -0.02 0.11 0.16 -0.04 2.71 2.93 2weyB1 ASP 691 HB3 0.03 0.09 -0.10 -0.04 2.70 2.67 2weyB1 ILE 692 H -0.38 0.61 0.03 -0.55 8.25 7.96 2weyB1 ILE 692 HA -1.17 -0.05 0.46 -0.75 4.18 2.67 2weyB1 ILE 692 HB -0.47 0.12 0.24 -0.04 1.89 1.73 2weyB1 ILE 692 HG12 -1.92 -0.05 0.05 -0.04 1.49 -0.48 2weyB1 ILE 692 HG13 -1.03 0.10 0.10 -0.04 1.21 0.35 2weyB1 ILE 692 HG23 -0.89 -0.02 -0.10 -0.04 0.93 -0.12 2weyB1 ILE 692 HD13 -0.32 -0.01 -0.08 -0.04 0.88 0.43 2weyB1 TYR 693 H -0.36 0.65 -0.19 -0.55 8.29 7.83 2weyB1 TYR 693 HA -0.62 0.03 0.54 -0.75 4.56 3.77 2weyB1 TYR 693 HB2 -0.67 0.21 0.15 -0.04 3.06 2.71 2weyB1 TYR 693 HB3 -2.18 -0.01 0.00 -0.04 2.98 0.75 2weyB1 TYR 693 HD2 -0.23 0.08 0.06 -0.04 7.15 7.02 2weyB1 TYR 693 HE2 0.03 0.04 0.06 -0.04 6.85 6.95 2weyB1 ALA 694 H -0.43 0.48 -0.17 -0.55 8.40 7.73 2weyB1 ALA 694 HA -0.04 0.02 0.50 -0.75 4.34 4.07 2weyB1 ALA 694 HB3 -0.05 0.03 0.16 -0.04 1.41 1.52 2weyB1 GLU 695 H -0.30 0.51 -0.18 -0.55 8.60 8.08 2weyB1 GLU 695 HA -0.10 0.07 0.60 -0.75 4.29 4.10 2weyB1 GLU 695 HB2 -0.11 -0.19 0.17 -0.04 2.09 1.92 2weyB1 GLU 695 HB3 -0.33 0.19 0.14 -0.04 1.99 1.95 2weyB1 GLU 695 HG2 -0.08 0.06 -0.12 -0.04 2.34 2.16 2weyB1 GLU 695 HG3 -0.12 0.09 0.18 -0.04 2.34 2.44 2weyB1 PHE 696 H -0.46 0.36 -0.18 -0.55 8.34 7.51 2weyB1 PHE 696 HA -0.10 -0.01 0.55 -0.75 4.62 4.30 2weyB1 PHE 696 HB2 -0.55 0.20 0.21 -0.04 3.15 2.96 2weyB1 PHE 696 HB3 -0.12 -0.08 -0.08 -0.04 3.06 2.74 2weyB1 PHE 696 HD2 -0.72 -0.02 -0.02 -0.04 7.28 6.49 2weyB1 PHE 696 HE2 -0.44 -0.05 -0.04 -0.04 7.38 6.82 2weyB1 PHE 696 HZ -0.31 -0.02 -0.01 -0.04 7.32 6.94 2weyB1 TRP 697 H -0.03 0.68 -0.10 -0.55 7.97 7.98 2weyB1 TRP 697 HA 0.12 0.04 0.25 -0.75 4.62 4.28 2weyB1 TRP 697 HB2 0.08 0.10 0.10 -0.04 3.23 3.47 2weyB1 TRP 697 HB3 0.08 -0.11 0.00 -0.04 3.23 3.16 2weyB1 TRP 697 HD1 0.18 -0.26 -0.29 -0.04 7.22 6.81 2weyB1 TRP 697 HE1 0.35 0.28 0.02 -0.04 10.20 10.81 2weyB1 TRP 697 HE3 0.07 -0.01 -0.05 -0.04 7.59 7.55 2weyB1 TRP 697 HZ2 -0.20 0.02 0.02 -0.04 7.44 7.24 2weyB1 TRP 697 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.10 2weyB1 TRP 697 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.09 2weyB1 ALA 698 H 0.14 0.44 -0.23 -0.55 8.40 8.20 2weyB1 ALA 698 HA 0.12 0.03 0.64 -0.75 4.34 4.37 2weyB1 ALA 698 HB3 -0.01 0.05 0.17 -0.04 1.41 1.58 2weyB1 GLU 699 H 0.07 0.41 -0.19 -0.55 8.60 8.35 2weyB1 GLU 699 HA 0.12 0.04 0.53 -0.75 4.29 4.22 2weyB1 GLU 699 HB2 -0.01 0.22 0.30 -0.04 2.09 2.56 2weyB1 GLU 699 HB3 0.12 0.19 0.28 -0.04 1.99 2.54 2weyB1 GLU 699 HG2 0.05 -0.00 0.00 -0.04 2.34 2.35 2weyB1 GLU 699 HG3 -0.03 -0.01 0.16 -0.04 2.34 2.42 2weyB1 GLY 700 H 0.20 0.34 -0.11 -0.55 8.43 8.32 2weyB1 GLY 700 HA2 0.19 -0.04 0.54 -0.51 4.01 4.20 2weyB1 GLY 700 HA3 0.19 0.43 0.48 -0.51 4.01 4.60 2weyB1 ASP 701 H 0.16 0.36 -0.25 -0.55 8.40 8.13 2weyB1 ASP 701 HA 0.11 0.04 0.63 -0.75 4.63 4.65 2weyB1 ASP 701 HB2 0.12 0.14 0.14 -0.04 2.71 3.06 2weyB1 ASP 701 HB3 0.09 -0.04 0.11 -0.04 2.70 2.82 2weyB1 GLU 702 H 0.18 0.34 -0.21 -0.55 8.60 8.36 2weyB1 GLU 702 HA 0.18 0.05 0.52 -0.75 4.29 4.29 2weyB1 GLU 702 HB2 0.15 0.14 0.13 -0.04 2.09 2.47 2weyB1 GLU 702 HB3 0.31 -0.02 0.12 -0.04 1.99 2.37 2weyB1 GLU 702 HG2 0.23 0.22 0.12 -0.04 2.34 2.87 2weyB1 GLU 702 HG3 0.36 -0.04 0.05 -0.04 2.34 2.68 2weyB1 MET 703 H 0.24 0.17 -0.70 -0.55 8.47 7.64 2weyB1 MET 703 HA 0.30 0.12 0.76 -0.75 4.52 4.94 2weyB1 MET 703 HB2 0.21 0.29 0.15 -0.04 2.15 2.75 2weyB1 MET 703 HB3 0.20 -0.08 -0.14 -0.04 2.03 1.97 2weyB1 MET 703 HG2 0.72 -0.03 -0.04 -0.04 2.63 3.25 2weyB1 MET 703 HG3 0.56 0.05 -0.06 -0.04 2.56 3.07 2weyB1 MET 703 HE3 0.31 -0.03 -0.01 -0.04 2.10 2.32 2weyB1 LYS 704 H 0.13 0.35 0.18 -0.55 8.42 8.53 2weyB1 LYS 704 HA 0.05 0.09 0.48 -0.75 4.32 4.18 2weyB1 LYS 704 HB2 0.07 0.05 0.22 -0.04 1.87 2.17 2weyB1 LYS 704 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 2weyB1 LYS 704 HG2 0.05 0.01 0.13 -0.04 1.46 1.61 2weyB1 LYS 704 HG3 0.09 0.25 0.27 -0.04 1.46 2.02 2weyB1 LYS 704 HD2 0.05 -0.04 0.07 -0.04 1.69 1.73 2weyB1 LYS 704 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 2weyB1 LYS 704 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 2weyB1 LYS 704 HE3 0.05 0.07 0.02 -0.04 2.99 3.09 2weyB1 LYS 705 H 0.10 0.57 -0.19 -0.55 8.42 8.35 2weyB1 LYS 705 HA 0.05 0.03 0.46 -0.75 4.32 4.11 2weyB1 LYS 705 HB2 0.11 0.02 0.07 -0.04 1.87 2.03 2weyB1 LYS 705 HB3 0.07 -0.02 -0.03 -0.04 1.79 1.78 2weyB1 LYS 705 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 2weyB1 LYS 705 HG3 0.09 0.17 0.04 -0.04 1.46 1.72 2weyB1 LYS 705 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 2weyB1 LYS 705 HD3 0.08 -0.01 0.00 -0.04 1.68 1.71 2weyB1 LYS 705 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2weyB1 LYS 705 HE3 0.09 -0.02 -0.05 -0.04 2.99 2.96 2weyB1 LEU 706 H 0.08 0.21 -0.32 -0.55 8.37 7.80 2weyB1 LEU 706 HA 0.01 0.06 0.60 -0.75 4.35 4.26 2weyB1 LEU 706 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 2weyB1 LEU 706 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 2weyB1 LEU 706 HG 0.08 0.02 0.05 -0.04 1.64 1.76 2weyB1 LEU 706 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 2weyB1 LEU 706 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2weyB1 GLY 707 H 0.02 0.15 -0.45 -0.55 8.43 7.61 2weyB1 GLY 707 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 2weyB1 GLY 707 HA3 -0.02 0.09 0.76 -0.51 4.01 4.33 2weyB1 ILE 708 H 0.01 0.64 0.01 -0.55 8.25 8.36 2weyB1 ILE 708 HA -0.03 0.12 0.66 -0.75 4.18 4.18 2weyB1 ILE 708 HB 0.02 -0.10 -0.04 -0.04 1.89 1.73 2weyB1 ILE 708 HG12 -0.21 0.02 -0.17 -0.04 1.49 1.09 2weyB1 ILE 708 HG13 -0.15 -0.01 -0.34 -0.04 1.21 0.68 2weyB1 ILE 708 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 2weyB1 ILE 708 HD13 -0.74 -0.00 -0.03 -0.04 0.88 0.07 2weyB1 GLN 709 H 0.01 0.15 0.10 -0.55 8.47 8.18 2weyB1 GLN 709 HA 0.05 0.18 0.79 -0.75 4.36 4.62 2weyB1 GLN 709 HB2 0.02 -0.00 0.06 -0.04 2.15 2.18 2weyB1 GLN 709 HB3 0.03 -0.04 0.10 -0.04 2.02 2.06 2weyB1 GLN 709 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 2weyB1 GLN 709 HG3 0.03 0.16 -0.09 -0.04 2.39 2.45 2weyB1 GLN 709 HE21 0.01 -0.07 0.00 -0.04 6.97 6.88 2weyB1 GLN 709 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2weyB1 PRO 710 HA 0.12 0.03 0.49 -0.51 4.44 4.58 2weyB1 PRO 710 HB2 0.13 0.05 -0.05 -0.04 2.28 2.36 2weyB1 PRO 710 HB3 0.15 0.01 0.20 -0.04 2.02 2.34 2weyB1 PRO 710 HG2 0.08 -0.06 -0.10 -0.04 2.03 1.90 2weyB1 PRO 710 HG3 0.10 0.08 0.11 -0.04 2.03 2.28 2weyB1 PRO 710 HD2 0.05 0.02 0.22 -0.04 3.68 3.93 2weyB1 PRO 710 HD3 0.08 0.33 0.30 -0.04 3.65 4.33 2weyB1 ILE 711 H 0.08 0.05 0.14 -0.55 8.25 7.97 2weyB1 ILE 711 HA 0.05 0.20 0.55 -0.75 4.18 4.22 2weyB1 ILE 711 HB 0.02 0.05 0.11 -0.04 1.89 2.03 2weyB1 ILE 711 HG12 0.01 0.03 0.11 -0.04 1.49 1.61 2weyB1 ILE 711 HG13 0.01 -0.28 -0.04 -0.04 1.21 0.86 2weyB1 ILE 711 HG23 0.04 0.02 0.07 -0.04 0.93 1.03 2weyB1 ILE 711 HD13 -0.07 0.02 0.01 -0.04 0.88 0.81 2weyB1 PRO 712 HA 0.06 0.08 0.18 -0.51 4.44 4.25 2weyB1 PRO 712 HB2 0.06 0.01 -0.01 -0.04 2.28 2.30 2weyB1 PRO 712 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 2weyB1 PRO 712 HG2 0.03 0.04 0.07 -0.04 2.03 2.14 2weyB1 PRO 712 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2weyB1 PRO 712 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 2weyB1 PRO 712 HD3 0.04 0.18 0.24 -0.04 3.65 4.07 2weyB1 MET 713 H 0.06 -0.01 -0.58 -0.55 8.47 7.39 2weyB1 MET 713 HA 0.31 0.12 0.52 -0.75 4.52 4.71 2weyB1 MET 713 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.12 2weyB1 MET 713 HB3 -0.13 -0.06 0.03 -0.04 2.03 1.83 2weyB1 MET 713 HG2 -0.55 0.01 -0.15 -0.04 2.63 1.89 2weyB1 MET 713 HG3 -0.07 0.03 0.02 -0.04 2.56 2.50 2weyB1 MET 713 HE3 -0.92 -0.01 -0.02 -0.04 2.10 1.11 2weyB1 MET 714 H 0.11 0.32 -0.09 -0.55 8.47 8.27 2weyB1 MET 714 HA 0.55 0.10 0.36 -0.75 4.52 4.77 2weyB1 MET 714 HB2 0.14 -0.02 0.14 -0.04 2.15 2.36 2weyB1 MET 714 HB3 0.22 0.08 0.18 -0.04 2.03 2.47 2weyB1 MET 714 HG2 0.04 -0.01 0.03 -0.04 2.63 2.65 2weyB1 MET 714 HG3 -0.16 -0.10 -0.05 -0.04 2.56 2.21 2weyB1 MET 714 HE3 -0.08 -0.03 0.05 -0.04 2.10 2.01 2weyB1 ASP 715 H 0.35 0.46 -0.78 -0.55 8.40 7.88 2weyB1 ASP 715 HA 0.02 0.13 0.89 -0.75 4.63 4.91 2weyB1 ASP 715 HB2 0.07 0.09 -0.35 -0.04 2.71 2.47 2weyB1 ASP 715 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 2weyB1 ARG 716 H -0.25 0.23 0.08 -0.55 8.46 7.97 2weyB1 ARG 716 HA -1.49 0.15 0.35 -0.75 4.34 2.59 2weyB1 ARG 716 HB2 -0.46 0.02 0.09 -0.04 1.90 1.52 2weyB1 ARG 716 HB3 -0.38 0.03 0.06 -0.04 1.80 1.47 2weyB1 ARG 716 HG2 -0.13 -0.04 0.07 -0.04 1.67 1.53 2weyB1 ARG 716 HG3 -0.16 0.02 -0.17 -0.04 1.67 1.32 2weyB1 ARG 716 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 2weyB1 ARG 716 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.11 2weyB1 ASP 717 H -0.19 0.05 -0.25 -0.55 8.40 7.45 2weyB1 ASP 717 HA -0.15 0.14 0.66 -0.75 4.63 4.53 2weyB1 ASP 717 HB2 -0.08 -0.01 0.03 -0.04 2.71 2.61 2weyB1 ASP 717 HB3 -0.07 0.03 0.01 -0.04 2.70 2.64 2weyB1 LYS 718 H -0.16 0.15 -0.32 -0.55 8.42 7.54 2weyB1 LYS 718 HA -0.06 0.09 0.52 -0.75 4.32 4.11 2weyB1 LYS 718 HB2 -0.01 0.23 0.19 -0.04 1.87 2.25 2weyB1 LYS 718 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 2weyB1 LYS 718 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.33 2weyB1 LYS 718 HG3 -0.04 -0.10 -0.05 -0.04 1.46 1.23 2weyB1 LYS 718 HD2 0.02 -0.01 0.03 -0.04 1.69 1.70 2weyB1 LYS 718 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 2weyB1 LYS 718 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2weyB1 LYS 718 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2weyB1 LYS 719 H -0.19 0.38 -0.54 -0.55 8.42 7.52 2weyB1 LYS 719 HA -0.08 0.13 0.47 -0.75 4.32 4.09 2weyB1 LYS 719 HB2 -0.16 0.05 0.08 -0.04 1.87 1.81 2weyB1 LYS 719 HB3 -0.05 -0.04 -0.02 -0.04 1.79 1.64 2weyB1 LYS 719 HG2 -0.67 -0.05 0.04 -0.04 1.46 0.73 2weyB1 LYS 719 HG3 -0.85 0.08 0.00 -0.04 1.46 0.65 2weyB1 LYS 719 HD2 -0.22 0.04 0.07 -0.04 1.69 1.54 2weyB1 LYS 719 HD3 -0.10 -0.06 0.03 -0.04 1.68 1.51 2weyB1 LYS 719 HE2 -0.29 -0.06 0.03 -0.04 2.99 2.63 2weyB1 LYS 719 HE3 -0.75 0.01 0.11 -0.04 2.99 2.32 2weyB1 ASP 720 H -0.04 0.18 -0.11 -0.55 8.40 7.89 2weyB1 ASP 720 HA 0.02 0.09 0.38 -0.75 4.63 4.37 2weyB1 ASP 720 HB2 0.01 0.04 0.21 -0.04 2.71 2.93 2weyB1 ASP 720 HB3 -0.00 0.02 0.12 -0.04 2.70 2.79 2weyB1 GLU 721 H 0.00 0.37 -0.90 -0.55 8.60 7.52 2weyB1 GLU 721 HA 0.02 0.13 0.73 -0.75 4.29 4.41 2weyB1 GLU 721 HB2 0.03 0.21 -0.03 -0.04 2.09 2.25 2weyB1 GLU 721 HB3 0.03 -0.09 0.15 -0.04 1.99 2.03 2weyB1 GLU 721 HG2 0.02 0.02 -0.01 -0.04 2.34 2.32 2weyB1 GLU 721 HG3 0.01 -0.04 -0.58 -0.04 2.34 1.69 2weyB1 VAL 722 H -0.02 0.36 0.16 -0.55 8.24 8.19 2weyB1 VAL 722 HA -0.20 0.08 0.57 -0.75 4.13 3.83 2weyB1 VAL 722 HB -0.08 0.08 0.22 -0.04 2.12 2.30 2weyB1 VAL 722 HG13 -0.34 -0.01 -0.10 -0.04 0.97 0.47 2weyB1 VAL 722 HG23 -0.57 0.03 0.13 -0.04 0.95 0.50 2weyB1 PRO 723 HA -0.37 0.07 0.42 -0.51 4.44 4.05 2weyB1 PRO 723 HB2 0.14 0.07 -0.06 -0.04 2.28 2.39 2weyB1 PRO 723 HB3 0.47 0.07 0.07 -0.04 2.02 2.59 2weyB1 PRO 723 HG2 0.17 0.14 -0.02 -0.04 2.03 2.29 2weyB1 PRO 723 HG3 0.37 0.06 0.04 -0.04 2.03 2.46 2weyB1 PRO 723 HD2 0.04 0.09 -0.10 -0.04 3.68 3.68 2weyB1 PRO 723 HD3 0.06 0.12 0.16 -0.04 3.65 3.94 2weyB1 GLN 724 H 0.00 0.16 -0.35 -0.55 8.47 7.73 2weyB1 GLN 724 HA 0.01 0.07 0.45 -0.75 4.36 4.13 2weyB1 GLN 724 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 2weyB1 GLN 724 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 2weyB1 GLN 724 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2weyB1 GLN 724 HG3 0.02 -0.03 0.01 -0.04 2.39 2.36 2weyB1 GLN 724 HE21 0.03 0.05 0.01 -0.04 6.97 7.01 2weyB1 GLN 724 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 2weyB1 GLY 725 H -0.01 0.54 -0.06 -0.55 8.43 8.35 2weyB1 GLY 725 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 2weyB1 GLY 725 HA3 0.07 0.08 0.33 -0.51 4.01 3.98 2weyB1 GLN 726 H -0.22 0.53 -0.31 -0.55 8.47 7.92 2weyB1 GLN 726 HA -0.13 -0.00 0.57 -0.75 4.36 4.05 2weyB1 GLN 726 HB2 -1.11 0.04 0.21 -0.04 2.15 1.24 2weyB1 GLN 726 HB3 -1.82 -0.03 0.02 -0.04 2.02 0.14 2weyB1 GLN 726 HG2 -0.47 0.17 -0.01 -0.04 2.40 2.04 2weyB1 GLN 726 HG3 -1.74 -0.04 -0.06 -0.04 2.39 0.50 2weyB1 GLN 726 HE21 0.14 -0.02 -0.01 -0.04 6.97 7.05 2weyB1 GLN 726 HE22 -0.23 0.03 -0.01 -0.04 7.69 7.44 2weyB1 LEU 727 H -0.16 0.70 -0.03 -0.55 8.37 8.34 2weyB1 LEU 727 HA -0.06 0.00 0.43 -0.75 4.35 3.97 2weyB1 LEU 727 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 2weyB1 LEU 727 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 2weyB1 LEU 727 HG 0.05 -0.06 0.03 -0.04 1.64 1.62 2weyB1 LEU 727 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 2weyB1 LEU 727 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 2weyB1 GLY 728 H 0.04 0.43 -0.19 -0.55 8.43 8.16 2weyB1 GLY 728 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 2weyB1 GLY 728 HA3 0.08 0.06 0.29 -0.51 4.01 3.93 2weyB1 PHE 729 H 0.24 0.53 -0.11 -0.55 8.34 8.45 2weyB1 PHE 729 HA 0.07 -0.01 0.40 -0.75 4.62 4.33 2weyB1 PHE 729 HB2 0.04 0.05 0.15 -0.04 3.15 3.35 2weyB1 PHE 729 HB3 0.10 0.13 0.17 -0.04 3.06 3.42 2weyB1 PHE 729 HD2 0.02 0.03 -0.08 -0.04 7.28 7.22 2weyB1 PHE 729 HE2 -0.06 0.02 -0.03 -0.04 7.38 7.28 2weyB1 PHE 729 HZ -0.10 0.05 -0.04 -0.04 7.32 7.20 2weyB1 TYR 730 H 0.45 0.59 -0.17 -0.55 8.29 8.61 2weyB1 TYR 730 HA 0.03 -0.05 0.52 -0.75 4.56 4.31 2weyB1 TYR 730 HB2 0.10 0.19 0.20 -0.04 3.06 3.51 2weyB1 TYR 730 HB3 0.11 -0.03 -0.01 -0.04 2.98 3.01 2weyB1 TYR 730 HD2 0.19 0.06 0.05 -0.04 7.15 7.40 2weyB1 TYR 730 HE2 0.28 0.06 -0.01 -0.04 6.85 7.15 2weyB1 ASN 731 H 0.14 0.45 -0.19 -0.55 8.53 8.39 2weyB1 ASN 731 HA 0.07 0.01 0.41 -0.75 4.76 4.50 2weyB1 ASN 731 HB2 0.07 0.12 0.20 -0.04 2.88 3.22 2weyB1 ASN 731 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.76 2weyB1 ASN 731 HD21 0.06 -0.07 -0.01 -0.04 7.03 6.98 2weyB1 ASN 731 HD22 0.07 0.05 -0.03 -0.04 7.74 7.79 2weyB1 ALA 732 H 0.00 0.54 0.01 -0.55 8.40 8.40 2weyB1 ALA 732 HA 0.04 0.08 0.43 -0.75 4.34 4.13 2weyB1 ALA 732 HB3 0.06 -0.03 0.06 -0.04 1.41 1.46 2weyB1 VAL 733 H -0.30 0.44 -0.08 -0.55 8.24 7.75 2weyB1 VAL 733 HA -0.11 0.17 0.87 -0.75 4.13 4.31 2weyB1 VAL 733 HB -1.59 0.08 0.17 -0.04 2.12 0.74 2weyB1 VAL 733 HG13 -0.50 -0.01 -0.11 -0.04 0.97 0.31 2weyB1 VAL 733 HG23 -0.03 -0.03 -0.08 -0.04 0.95 0.77 2weyB1 ALA 734 H -0.59 0.40 0.21 -0.55 8.40 7.87 2weyB1 ALA 734 HA -0.42 0.02 0.26 -0.75 4.34 3.45 2weyB1 ALA 734 HB3 -0.25 0.00 0.13 -0.04 1.41 1.25 2weyB1 ILE 735 H -0.06 0.85 0.12 -0.55 8.25 8.62 2weyB1 ILE 735 HA 0.08 -0.04 0.28 -0.75 4.18 3.75 2weyB1 ILE 735 HB 0.03 0.17 0.12 -0.04 1.89 2.18 2weyB1 ILE 735 HG12 0.11 0.18 -0.07 -0.04 1.49 1.68 2weyB1 ILE 735 HG13 0.11 -0.04 -0.07 -0.04 1.21 1.16 2weyB1 ILE 735 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.78 2weyB1 ILE 735 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 2weyB1 PRO 736 HA 0.01 -0.00 0.34 -0.51 4.44 4.27 2weyB1 PRO 736 HB2 0.04 0.07 -0.01 -0.04 2.28 2.33 2weyB1 PRO 736 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 2weyB1 PRO 736 HG2 0.03 0.26 -0.09 -0.04 2.03 2.18 2weyB1 PRO 736 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 2weyB1 PRO 736 HD2 -0.07 0.13 -0.82 -0.04 3.68 2.87 2weyB1 PRO 736 HD3 -0.01 0.21 -0.10 -0.04 3.65 3.70 2weyB1 CYS 737 H -0.10 0.49 -0.29 -0.55 8.50 8.05 2weyB1 CYS 737 HA -0.01 -0.05 0.32 -0.75 4.58 4.09 2weyB1 CYS 737 HB2 -0.38 0.03 0.07 -0.04 2.97 2.66 2weyB1 CYS 737 HB3 -0.51 0.22 0.16 -0.04 2.97 2.79 2weyB1 TYR 738 H -0.18 0.60 -0.05 -0.55 8.29 8.10 2weyB1 TYR 738 HA -0.07 0.05 0.54 -0.75 4.56 4.33 2weyB1 TYR 738 HB2 -0.06 0.09 0.06 -0.04 3.06 3.12 2weyB1 TYR 738 HB3 -0.07 -0.12 -0.03 -0.04 2.98 2.72 2weyB1 TYR 738 HD2 -0.08 -0.00 -0.11 -0.04 7.15 6.91 2weyB1 TYR 738 HE2 -0.08 -0.02 -0.13 -0.04 6.85 6.57 2weyB1 THR 739 H 0.04 0.67 -0.09 -0.55 8.28 8.36 2weyB1 THR 739 HA 0.01 -0.03 0.36 -0.75 4.39 3.98 2weyB1 THR 739 HB 0.01 0.12 0.20 -0.04 4.32 4.61 2weyB1 THR 739 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 2weyB1 THR 740 H -0.02 0.78 -0.01 -0.55 8.28 8.48 2weyB1 THR 740 HA -0.09 -0.00 0.28 -0.75 4.39 3.82 2weyB1 THR 740 HB -0.03 0.07 0.05 -0.04 4.32 4.36 2weyB1 THR 740 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.05 2weyB1 LEU 741 H -0.02 0.39 -0.36 -0.55 8.37 7.82 2weyB1 LEU 741 HA -0.03 -0.02 0.42 -0.75 4.35 3.96 2weyB1 LEU 741 HB2 -0.00 0.09 0.08 -0.04 1.64 1.76 2weyB1 LEU 741 HB3 0.04 0.08 0.11 -0.04 1.64 1.83 2weyB1 LEU 741 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 2weyB1 LEU 741 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 2weyB1 LEU 741 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 2weyB1 THR 742 H -0.02 0.78 -0.06 -0.55 8.28 8.43 2weyB1 THR 742 HA -0.05 0.03 0.23 -0.75 4.39 3.85 2weyB1 THR 742 HB -0.04 0.10 0.07 -0.04 4.32 4.41 2weyB1 THR 742 HG23 -0.04 -0.04 -0.03 -0.04 1.22 1.07 2weyB1 GLN 743 H -0.13 0.42 -0.41 -0.55 8.47 7.81 2weyB1 GLN 743 HA -0.17 0.00 0.38 -0.75 4.36 3.82 2weyB1 GLN 743 HB2 -0.40 0.18 0.11 -0.04 2.15 2.00 2weyB1 GLN 743 HB3 -1.15 -0.06 -0.05 -0.04 2.02 0.72 2weyB1 GLN 743 HG2 -0.10 -0.05 -0.03 -0.04 2.40 2.18 2weyB1 GLN 743 HG3 -0.11 0.13 -0.06 -0.04 2.39 2.31 2weyB1 GLN 743 HE21 0.15 -0.04 -0.05 -0.04 6.97 7.00 2weyB1 GLN 743 HE22 0.12 -0.01 -0.05 -0.04 7.69 7.71 2weyB1 ILE 744 H -0.17 0.34 -0.17 -0.55 8.25 7.70 2weyB1 ILE 744 HA -0.13 0.06 0.51 -0.75 4.18 3.86 2weyB1 ILE 744 HB -0.05 0.03 0.08 -0.04 1.89 1.91 2weyB1 ILE 744 HG12 -0.12 -0.08 -0.03 -0.04 1.49 1.22 2weyB1 ILE 744 HG13 -0.25 0.16 0.05 -0.04 1.21 1.13 2weyB1 ILE 744 HG23 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2weyB1 ILE 744 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 2weyB1 LEU 745 H -0.04 0.67 -0.10 -0.55 8.37 8.36 2weyB1 LEU 745 HA 0.01 0.16 0.86 -0.75 4.35 4.62 2weyB1 LEU 745 HB2 0.04 -0.08 0.17 -0.04 1.64 1.73 2weyB1 LEU 745 HB3 0.07 0.00 0.06 -0.04 1.64 1.73 2weyB1 LEU 745 HG 0.03 0.01 -0.04 -0.04 1.64 1.60 2weyB1 LEU 745 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.97 2weyB1 LEU 745 HD23 0.07 0.02 -0.20 -0.04 0.89 0.74 2weyB1 PRO 746 HA -0.02 0.28 0.40 -0.51 4.44 4.59 2weyB1 PRO 746 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 2weyB1 PRO 746 HB3 0.00 -0.04 0.09 -0.04 2.02 2.04 2weyB1 PRO 746 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 2weyB1 PRO 746 HG3 0.00 0.13 0.03 -0.04 2.03 2.14 2weyB1 PRO 746 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 2weyB1 PRO 746 HD3 -0.01 0.31 -0.33 -0.04 3.65 3.58 2weyB1 PRO 747 HA 0.03 0.02 0.42 -0.51 4.44 4.40 2weyB1 PRO 747 HB2 0.11 0.05 -0.07 -0.04 2.28 2.32 2weyB1 PRO 747 HB3 0.08 -0.02 0.15 -0.04 2.02 2.19 2weyB1 PRO 747 HG2 0.06 0.20 0.07 -0.04 2.03 2.32 2weyB1 PRO 747 HG3 0.04 -0.03 0.09 -0.04 2.03 2.09 2weyB1 PRO 747 HD2 0.04 0.08 -0.28 -0.04 3.68 3.47 2weyB1 PRO 747 HD3 0.02 0.09 0.05 -0.04 3.65 3.77 2weyB1 THR 748 H -0.01 0.64 -0.40 -0.55 8.28 7.96 2weyB1 THR 748 HA -0.30 0.05 0.41 -0.75 4.39 3.79 2weyB1 THR 748 HB -0.12 -0.14 0.08 -0.04 4.32 4.11 2weyB1 THR 748 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2weyB1 GLU 749 H -0.09 0.41 -0.61 -0.55 8.60 7.76 2weyB1 GLU 749 HA -0.10 -0.02 0.34 -0.75 4.29 3.75 2weyB1 GLU 749 HB2 -0.04 0.30 0.18 -0.04 2.09 2.48 2weyB1 GLU 749 HB3 -0.05 0.01 0.08 -0.04 1.99 1.99 2weyB1 GLU 749 HG2 -0.05 -0.15 -0.01 -0.04 2.34 2.09 2weyB1 GLU 749 HG3 -0.03 0.04 0.02 -0.04 2.34 2.32 2weyB1 PRO 750 HA -0.08 -0.00 0.32 -0.51 4.44 4.17 2weyB1 PRO 750 HB2 -0.20 0.02 -0.01 -0.04 2.28 2.06 2weyB1 PRO 750 HB3 0.05 -0.03 0.11 -0.04 2.02 2.10 2weyB1 PRO 750 HG2 0.12 0.08 0.09 -0.04 2.03 2.28 2weyB1 PRO 750 HG3 0.02 0.00 0.09 -0.04 2.03 2.09 2weyB1 PRO 750 HD2 -0.49 0.17 -0.13 -0.04 3.68 3.19 2weyB1 PRO 750 HD3 -0.10 0.15 0.09 -0.04 3.65 3.75 2weyB1 LEU 751 H -0.49 0.44 -0.39 -0.55 8.37 7.39 2weyB1 LEU 751 HA -0.31 0.06 0.47 -0.75 4.35 3.82 2weyB1 LEU 751 HB2 -0.38 0.17 0.14 -0.04 1.64 1.53 2weyB1 LEU 751 HB3 -0.85 -0.03 -0.04 -0.04 1.64 0.68 2weyB1 LEU 751 HG -0.79 -0.05 0.01 -0.04 1.64 0.76 2weyB1 LEU 751 HD13 -0.10 0.03 -0.01 -0.04 0.93 0.81 2weyB1 LEU 751 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.72 2weyB1 LEU 752 H -0.21 0.30 -0.00 -0.55 8.37 7.91 2weyB1 LEU 752 HA -0.08 -0.01 0.42 -0.75 4.35 3.93 2weyB1 LEU 752 HB2 -0.02 0.05 0.02 -0.04 1.64 1.65 2weyB1 LEU 752 HB3 -0.06 0.15 0.10 -0.04 1.64 1.79 2weyB1 LEU 752 HG 0.00 -0.04 -0.14 -0.04 1.64 1.42 2weyB1 LEU 752 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.89 2weyB1 LEU 752 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 2weyB1 LYS 753 H -0.10 0.46 -0.27 -0.55 8.42 7.95 2weyB1 LYS 753 HA -0.02 -0.00 0.41 -0.75 4.32 3.95 2weyB1 LYS 753 HB2 -0.04 0.04 0.03 -0.04 1.87 1.85 2weyB1 LYS 753 HB3 -0.04 0.13 0.11 -0.04 1.79 1.95 2weyB1 LYS 753 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 2weyB1 LYS 753 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.39 2weyB1 LYS 753 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 2weyB1 LYS 753 HD3 -0.02 -0.03 -0.21 -0.04 1.68 1.38 2weyB1 LYS 753 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2weyB1 LYS 753 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2weyB1 ALA 754 H -0.08 0.65 -0.03 -0.55 8.40 8.39 2weyB1 ALA 754 HA 0.00 -0.07 0.40 -0.75 4.34 3.92 2weyB1 ALA 754 HB3 -0.01 0.01 0.12 -0.04 1.41 1.50 2weyB1 CYS 755 H -0.09 0.61 -0.15 -0.55 8.50 8.32 2weyB1 CYS 755 HA 0.15 0.30 0.57 -0.75 4.58 4.84 2weyB1 CYS 755 HB2 -0.17 0.06 -0.00 -0.04 2.97 2.82 2weyB1 CYS 755 HB3 0.03 0.06 0.12 -0.04 2.97 3.14 2weyB1 ARG 756 H 0.05 0.62 -0.06 -0.55 8.46 8.52 2weyB1 ARG 756 HA 0.12 -0.03 0.42 -0.75 4.34 4.10 2weyB1 ARG 756 HB2 0.03 0.18 0.20 -0.04 1.90 2.27 2weyB1 ARG 756 HB3 0.03 -0.07 -0.00 -0.04 1.80 1.72 2weyB1 ARG 756 HG2 0.06 -0.07 0.04 -0.04 1.67 1.65 2weyB1 ARG 756 HG3 0.05 0.08 0.08 -0.04 1.67 1.84 2weyB1 ARG 756 HD2 0.01 0.04 -0.10 -0.04 3.22 3.13 2weyB1 ARG 756 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2weyB1 ASP 757 H 0.04 0.57 -0.13 -0.55 8.40 8.33 2weyB1 ASP 757 HA -0.03 -0.01 0.41 -0.75 4.63 4.26 2weyB1 ASP 757 HB2 0.02 0.15 0.14 -0.04 2.71 2.98 2weyB1 ASP 757 HB3 -0.03 -0.09 0.03 -0.04 2.70 2.58 2weyB1 ASN 758 H 0.12 0.59 -0.21 -0.55 8.53 8.49 2weyB1 ASN 758 HA -0.03 -0.07 0.47 -0.75 4.76 4.38 2weyB1 ASN 758 HB2 0.38 0.32 0.26 -0.04 2.88 3.80 2weyB1 ASN 758 HB3 0.52 -0.12 0.02 -0.04 2.79 3.17 2weyB1 ASN 758 HD21 0.21 0.19 -0.21 -0.04 7.03 7.17 2weyB1 ASN 758 HD22 0.27 0.38 -0.25 -0.04 7.74 8.10 2weyB1 LEU 759 H 0.20 0.51 -0.18 -0.55 8.37 8.35 2weyB1 LEU 759 HA -0.07 -0.01 0.53 -0.75 4.35 4.04 2weyB1 LEU 759 HB2 0.30 0.13 0.15 -0.04 1.64 2.18 2weyB1 LEU 759 HB3 0.10 0.08 0.17 -0.04 1.64 1.95 2weyB1 LEU 759 HG 0.19 -0.04 0.04 -0.04 1.64 1.80 2weyB1 LEU 759 HD13 0.16 0.00 -0.05 -0.04 0.93 1.00 2weyB1 LEU 759 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.79 2weyB1 SER 760 H -0.01 0.69 0.03 -0.55 8.46 8.61 2weyB1 SER 760 HA -0.06 -0.03 0.39 -0.75 4.49 4.04 2weyB1 SER 760 HB2 -0.05 0.04 0.15 -0.04 3.95 4.05 2weyB1 SER 760 HB3 -0.12 0.22 0.13 -0.04 3.93 4.12 2weyB1 GLN 761 H -0.30 0.25 -0.79 -0.55 8.47 7.09 2weyB1 GLN 761 HA -0.64 0.01 0.35 -0.75 4.36 3.33 2weyB1 GLN 761 HB2 -1.01 0.30 0.20 -0.04 2.15 1.60 2weyB1 GLN 761 HB3 -2.70 -0.09 -0.00 -0.04 2.02 -0.81 2weyB1 GLN 761 HG2 -0.43 0.41 0.08 -0.04 2.40 2.42 2weyB1 GLN 761 HG3 -0.57 -0.10 0.00 -0.04 2.39 1.68 2weyB1 GLN 761 HE21 -0.30 -0.02 -0.01 -0.04 6.97 6.59 2weyB1 GLN 761 HE22 -0.24 -0.01 -0.03 -0.04 7.69 7.38 2weyB1 TRP 762 H -0.30 0.52 0.05 -0.55 7.97 7.70 2weyB1 TRP 762 HA -0.09 -0.01 0.53 -0.75 4.62 4.30 2weyB1 TRP 762 HB2 -0.23 0.14 0.18 -0.04 3.23 3.28 2weyB1 TRP 762 HB3 -0.08 -0.03 0.03 -0.04 3.23 3.12 2weyB1 TRP 762 HD1 -0.80 0.08 -0.03 -0.04 7.22 6.42 2weyB1 TRP 762 HE1 0.19 0.01 -0.05 -0.04 10.20 10.31 2weyB1 TRP 762 HE3 0.13 -0.06 0.08 -0.04 7.59 7.70 2weyB1 TRP 762 HZ2 0.15 0.05 -0.07 -0.04 7.44 7.53 2weyB1 TRP 762 HZ3 0.15 -0.02 -0.02 -0.04 7.13 7.19 2weyB1 TRP 762 HH2 0.05 0.03 -0.01 -0.04 7.19 7.21 2weyB1 GLU 763 H 0.04 0.63 -0.09 -0.55 8.60 8.64 2weyB1 GLU 763 HA 0.04 -0.01 0.44 -0.75 4.29 4.00 2weyB1 GLU 763 HB2 -0.03 0.11 0.12 -0.04 2.09 2.25 2weyB1 GLU 763 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.90 2weyB1 GLU 763 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 2weyB1 GLU 763 HG3 0.02 0.00 -0.01 -0.04 2.34 2.32 2weyB1 LYS 764 H -0.13 0.52 -0.27 -0.55 8.42 7.98 2weyB1 LYS 764 HA -0.06 0.02 0.23 -0.75 4.32 3.75 2weyB1 LYS 764 HB2 -0.25 0.15 0.11 -0.04 1.87 1.85 2weyB1 LYS 764 HB3 -0.13 -0.07 -0.12 -0.04 1.79 1.42 2weyB1 LYS 764 HG2 -0.09 -0.05 -0.03 -0.04 1.46 1.26 2weyB1 LYS 764 HG3 -0.11 0.07 0.04 -0.04 1.46 1.41 2weyB1 LYS 764 HD2 -0.12 -0.05 -0.04 -0.04 1.69 1.43 2weyB1 LYS 764 HD3 -0.23 0.02 -0.10 -0.04 1.68 1.33 2weyB1 LYS 764 HE2 -0.14 0.03 -0.08 -0.04 2.99 2.77 2weyB1 LYS 764 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2weyB1 VAL 765 H -0.07 0.41 -0.25 -0.55 8.24 7.78 2weyB1 VAL 765 HA 0.02 -0.01 0.61 -0.75 4.13 4.00 2weyB1 VAL 765 HB 0.23 0.09 0.20 -0.04 2.12 2.60 2weyB1 VAL 765 HG13 0.21 -0.00 -0.04 -0.04 0.97 1.09 2weyB1 VAL 765 HG23 -0.00 0.08 0.05 -0.04 0.95 1.04 2weyB1 ILE 766 H 0.09 0.64 -0.03 -0.55 8.25 8.40 2weyB1 ILE 766 HA 0.07 -0.02 0.41 -0.75 4.18 3.90 2weyB1 ILE 766 HB 0.05 0.15 0.17 -0.04 1.89 2.23 2weyB1 ILE 766 HG12 0.08 -0.15 -0.13 -0.04 1.49 1.25 2weyB1 ILE 766 HG13 0.15 0.16 0.01 -0.04 1.21 1.50 2weyB1 ILE 766 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 2weyB1 ILE 766 HD13 0.06 0.02 -0.17 -0.04 0.88 0.75 2weyB1 ARG 767 H 0.02 0.54 -0.11 -0.55 8.46 8.35 2weyB1 ARG 767 HA 0.01 0.07 0.50 -0.75 4.34 4.17 2weyB1 ARG 767 HB2 -0.01 0.01 -0.06 -0.04 1.90 1.80 2weyB1 ARG 767 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 2weyB1 ARG 767 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.54 2weyB1 ARG 767 HG3 0.01 0.26 0.03 -0.04 1.67 1.93 2weyB1 ARG 767 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 2weyB1 ARG 767 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2weyB1 GLY 768 H 0.02 0.19 -0.77 -0.55 8.43 7.32 2weyB1 GLY 768 HA2 0.02 0.04 0.34 -0.51 4.01 3.89 2weyB1 GLY 768 HA3 0.01 0.01 0.29 -0.51 4.01 3.80 2weyB1 GLU 769 H -0.01 0.44 0.17 -0.55 8.60 8.66 2weyB1 GLU 769 HA -0.01 0.08 0.39 -0.75 4.29 4.00 2weyB1 GLU 769 HB2 -0.03 -0.08 0.19 -0.04 2.09 2.13 2weyB1 GLU 769 HB3 -0.02 0.13 0.02 -0.04 1.99 2.09 2weyB1 GLU 769 HG2 -0.06 0.03 -0.10 -0.04 2.34 2.17 2weyB1 GLU 769 HG3 -0.05 -0.07 -0.04 -0.04 2.34 2.14 2weyB1 GLU 770 H -0.00 0.23 0.02 -0.55 8.60 8.30 2weyB1 GLU 770 HA -0.00 0.17 0.29 -0.75 4.29 3.99 2weyB1 GLU 770 HB2 -0.12 0.09 -0.27 -0.04 2.09 1.74 2weyB1 GLU 770 HB3 -0.06 -0.01 -0.06 -0.04 1.99 1.82 2weyB1 GLU 770 HG2 0.01 0.03 0.06 -0.04 2.34 2.39 2weyB1 GLU 770 HG3 -0.20 -0.01 -0.01 -0.04 2.34 2.08