============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 6 1.000 35.589 22.061 132.196 -99.200 -91.000 PHE 15 1.000 49.702 23.592 142.083 -99.200 -91.000 PHE 26 1.000 47.322 22.104 138.565 -99.200 -91.000 TYR 37 0.840 38.956 20.724 127.061 -99.200 -91.000 PHE 53 1.000 44.740 26.348 134.677 -99.200 -91.000 TYR 54 0.840 40.688 30.902 141.531 -99.200 -91.000 PHE 65 1.000 40.001 42.922 136.231 -99.200 -91.000 TYR 69 0.840 48.440 32.012 131.335 -99.200 -91.000 PHE 88 1.000 49.809 23.297 132.240 -99.200 -91.000 PHE 97 1.000 49.258 25.913 136.681 -99.200 -91.000 HIS 103 0.900 52.599 27.240 144.040 -99.200 -91.000 TYR 107 0.840 42.389 34.016 144.950 -99.200 -91.000 TRP 114 1.040 34.276 42.058 134.107 -99.200 -91.000 TRP6 114 1.020 35.747 42.056 132.262 -99.200 -91.000 PHE 120 1.000 30.203 31.756 129.903 -99.200 -91.000 PHE 125 1.000 30.592 29.947 117.046 -99.200 -91.000 HIS 129 0.900 21.645 24.798 129.252 -99.200 -91.000 PHE 135 1.000 37.150 20.910 138.327 -99.200 -91.000 HIS 142 0.900 38.807 37.082 148.023 -99.200 -91.000 PHE 165 1.000 21.950 29.275 135.788 -99.200 -91.000 HIS 170 0.900 32.410 20.429 147.456 -99.200 -91.000 PHE 177 1.000 35.307 23.691 150.008 -99.200 -91.000 PHE 182 1.000 33.115 33.438 149.074 -99.200 -91.000 TYR 183 0.840 33.688 28.987 146.898 -99.200 -91.000 HIS 191 0.900 27.397 21.297 146.537 -99.200 -91.000 PHE 192 1.000 27.158 16.271 142.946 -99.200 -91.000 TYR 233 0.840 14.130 14.197 130.144 -99.200 -91.000 TYR 248 0.840 38.569 20.609 95.873 -99.200 -91.000 PHE 262 1.000 19.298 11.702 86.819 -99.200 -91.000 TYR 281 0.840 3.941 -8.221 98.494 -99.200 -91.000 PHE 299 1.000 -2.285 1.022 113.831 -99.200 -91.000 PHE 309 1.000 -2.432 3.005 137.116 -99.200 -91.000 HIS 318 0.900 11.967 -14.044 131.280 -99.200 -91.000 HIS 319 0.900 8.449 -11.610 128.343 -99.200 -91.000 TYR 320 0.840 16.619 -5.013 126.091 -99.200 -91.000 PHE 326 1.000 13.861 9.445 134.608 -99.200 -91.000 TYR 328 0.840 11.774 15.135 136.459 -99.200 -91.000 PHE 341 1.000 6.271 11.840 136.550 -99.200 -91.000 TYR 359 0.840 6.824 5.684 123.278 -99.200 -91.000 TYR 368 0.840 6.638 -2.205 119.825 -99.200 -91.000 PHE 369 1.000 -0.780 -2.559 123.852 -99.200 -91.000 PHE 391 1.000 5.810 6.581 136.936 -99.200 -91.000 PHE 395 1.000 10.234 1.215 123.739 -99.200 -91.000 PHE 398 1.000 2.852 -4.898 119.683 -99.200 -91.000 PHE 407 1.000 10.119 -29.235 125.581 -99.200 -91.000 PHE 430 1.000 32.434 -7.816 138.461 -99.200 -91.000 TYR 432 0.840 27.330 -3.901 135.712 -99.200 -91.000 PHE 437 1.000 33.125 -4.212 132.505 -99.200 -91.000 HIS 445 0.900 37.453 5.817 114.801 -99.200 -91.000 PHE 446 1.000 36.113 8.860 118.723 -99.200 -91.000 PHE 484 1.000 31.738 -27.416 137.681 -99.200 -91.000 TYR 489 0.840 32.818 -30.754 131.875 -99.200 -91.000 TYR 493 0.840 32.646 -33.310 127.919 -99.200 -91.000 TYR 498 0.840 -6.583 -46.569 121.327 -99.200 -91.000 HIS 506 0.900 -8.910 -39.907 125.368 -99.200 -91.000 PHE 515 1.000 -11.188 -43.856 123.494 -99.200 -91.000 TYR 527 0.840 -3.388 -50.692 128.637 -99.200 -91.000 HIS 545 0.900 -5.392 -52.456 133.276 -99.200 -91.000 PHE 546 1.000 -5.488 -47.332 132.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeqA1 ARG 35 HA -0.03 -0.10 0.22 -0.75 4.34 3.68 1jeqA1 ARG 35 HB2 -0.03 0.13 0.14 -0.04 1.90 2.10 1jeqA1 ARG 35 HB3 -0.09 -0.01 -0.12 -0.04 1.80 1.54 1jeqA1 ARG 35 HG2 -0.09 0.10 -0.00 -0.04 1.67 1.63 1jeqA1 ARG 35 HG3 -0.05 -0.08 0.07 -0.04 1.67 1.57 1jeqA1 ARG 35 HD2 -0.27 -0.10 0.03 -0.04 3.22 2.83 1jeqA1 ARG 35 HD3 -0.35 -0.03 -0.02 -0.04 3.22 2.78 1jeqA1 ASP 36 H -0.02 0.10 0.14 -0.55 8.40 8.07 1jeqA1 ASP 36 HA 0.02 -0.02 0.91 -0.75 4.63 4.79 1jeqA1 ASP 36 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 1jeqA1 ASP 36 HB3 -0.00 0.10 -0.00 -0.04 2.70 2.75 1jeqA1 SER 37 H 0.03 0.83 0.41 -0.55 8.46 9.18 1jeqA1 SER 37 HA 0.02 0.26 1.09 -0.75 4.49 5.09 1jeqA1 SER 37 HB2 0.21 0.07 0.20 -0.04 3.95 4.40 1jeqA1 SER 37 HB3 0.37 -0.08 -0.03 -0.04 3.93 4.15 1jeqA1 LEU 38 H -0.04 0.53 0.25 -0.55 8.37 8.56 1jeqA1 LEU 38 HA -0.04 0.22 0.91 -0.75 4.35 4.69 1jeqA1 LEU 38 HB2 -0.13 0.07 -0.24 -0.04 1.64 1.30 1jeqA1 LEU 38 HB3 -0.23 -0.00 0.10 -0.04 1.64 1.47 1jeqA1 LEU 38 HG -1.04 -0.08 -0.31 -0.04 1.64 0.16 1jeqA1 LEU 38 HD13 -0.18 0.02 -0.15 -0.04 0.93 0.59 1jeqA1 LEU 38 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 1jeqA1 ILE 39 H -0.08 0.66 0.33 -0.55 8.25 8.61 1jeqA1 ILE 39 HA -0.17 0.08 0.85 -0.75 4.18 4.19 1jeqA1 ILE 39 HB -0.12 0.00 0.13 -0.04 1.89 1.86 1jeqA1 ILE 39 HG12 -0.33 -0.03 -0.11 -0.04 1.49 0.98 1jeqA1 ILE 39 HG13 -0.53 0.02 -0.19 -0.04 1.21 0.48 1jeqA1 ILE 39 HG23 -0.08 -0.04 -0.28 -0.04 0.93 0.49 1jeqA1 ILE 39 HD13 -0.83 -0.03 -0.08 -0.04 0.88 -0.11 1jeqA1 PHE 40 H 0.07 0.58 0.18 -0.55 8.34 8.62 1jeqA1 PHE 40 HA 0.12 0.19 1.02 -0.75 4.62 5.20 1jeqA1 PHE 40 HB2 -0.01 0.06 0.35 -0.04 3.15 3.51 1jeqA1 PHE 40 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.98 1jeqA1 PHE 40 HD2 0.28 0.08 0.04 -0.04 7.28 7.64 1jeqA1 PHE 40 HE2 0.14 0.01 -0.07 -0.04 7.38 7.41 1jeqA1 PHE 40 HZ 0.07 0.03 -0.06 -0.04 7.32 7.32 1jeqA1 LEU 41 H 0.22 0.70 0.25 -0.55 8.37 8.99 1jeqA1 LEU 41 HA 0.07 0.35 0.93 -0.75 4.35 4.95 1jeqA1 LEU 41 HB2 0.09 -0.01 -0.12 -0.04 1.64 1.55 1jeqA1 LEU 41 HB3 0.15 -0.07 0.05 -0.04 1.64 1.73 1jeqA1 LEU 41 HG 0.32 -0.07 -0.27 -0.04 1.64 1.57 1jeqA1 LEU 41 HD13 0.16 0.09 -0.16 -0.04 0.93 0.97 1jeqA1 LEU 41 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.61 1jeqA1 VAL 42 H -0.03 0.77 0.41 -0.55 8.24 8.84 1jeqA1 VAL 42 HA 0.15 0.19 1.21 -0.75 4.13 4.93 1jeqA1 VAL 42 HB -0.12 -0.01 0.06 -0.04 2.12 2.01 1jeqA1 VAL 42 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.72 1jeqA1 VAL 42 HG23 -0.26 0.01 -0.21 -0.04 0.95 0.45 1jeqA1 ASP 43 H 0.07 0.72 0.36 -0.55 8.40 9.00 1jeqA1 ASP 43 HA -1.09 0.02 0.52 -0.75 4.63 3.31 1jeqA1 ASP 43 HB2 0.08 0.07 0.19 -0.04 2.71 3.00 1jeqA1 ASP 43 HB3 0.00 -0.05 0.35 -0.04 2.70 2.96 1jeqA1 ALA 44 H -0.30 0.54 0.31 -0.55 8.40 8.41 1jeqA1 ALA 44 HA 0.09 0.16 0.81 -0.75 4.34 4.65 1jeqA1 ALA 44 HB3 0.34 0.05 0.01 -0.04 1.41 1.77 1jeqA1 SER 45 H 0.01 0.01 -0.34 -0.55 8.46 7.60 1jeqA1 SER 45 HA 0.18 0.15 0.63 -0.75 4.49 4.70 1jeqA1 SER 45 HB2 0.11 -0.07 0.06 -0.04 3.95 4.01 1jeqA1 SER 45 HB3 0.15 -0.07 0.15 -0.04 3.93 4.12 1jeqA1 LYS 46 H 0.18 0.18 0.23 -0.55 8.42 8.45 1jeqA1 LYS 46 HA 0.62 0.17 0.42 -0.75 4.32 4.78 1jeqA1 LYS 46 HB2 0.10 0.04 0.18 -0.04 1.87 2.15 1jeqA1 LYS 46 HB3 0.13 -0.00 0.07 -0.04 1.79 1.95 1jeqA1 LYS 46 HG2 0.18 -0.01 0.00 -0.04 1.46 1.59 1jeqA1 LYS 46 HG3 0.42 0.04 0.07 -0.04 1.46 1.95 1jeqA1 LYS 46 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 1jeqA1 LYS 46 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.68 1jeqA1 LYS 46 HE2 0.09 -0.02 -0.01 -0.04 2.99 3.01 1jeqA1 LYS 46 HE3 0.14 0.03 -0.00 -0.04 2.99 3.11 1jeqA1 ALA 47 H 0.14 0.03 -0.21 -0.55 8.40 7.81 1jeqA1 ALA 47 HA 0.09 0.13 0.45 -0.75 4.34 4.26 1jeqA1 ALA 47 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1jeqA1 MET 48 H 0.05 0.11 -0.33 -0.55 8.47 7.75 1jeqA1 MET 48 HA -0.06 0.04 0.33 -0.75 4.52 4.08 1jeqA1 MET 48 HB2 -0.31 0.27 0.02 -0.04 2.15 2.09 1jeqA1 MET 48 HB3 -0.27 -0.04 0.09 -0.04 2.03 1.77 1jeqA1 MET 48 HG2 0.02 -0.19 0.01 -0.04 2.63 2.43 1jeqA1 MET 48 HG3 -0.04 0.29 0.03 -0.04 2.56 2.80 1jeqA1 MET 48 HE3 0.00 0.13 -0.05 -0.04 2.10 2.14 1jeqA1 PHE 49 H 0.14 0.36 -0.75 -0.55 8.34 7.54 1jeqA1 PHE 49 HA -0.05 0.08 1.01 -0.75 4.62 4.91 1jeqA1 PHE 49 HB2 -0.15 0.10 0.05 -0.04 3.15 3.11 1jeqA1 PHE 49 HB3 -0.19 -0.04 0.16 -0.04 3.06 2.95 1jeqA1 PHE 49 HD2 -0.26 -0.01 -0.03 -0.04 7.28 6.94 1jeqA1 PHE 49 HE2 -1.02 0.08 -0.10 -0.04 7.38 6.29 1jeqA1 PHE 49 HZ -1.04 0.05 -0.07 -0.04 7.32 6.21 1jeqA1 GLU 50 H 0.06 0.60 -0.06 -0.55 8.60 8.66 1jeqA1 GLU 50 HA 0.06 0.10 0.91 -0.75 4.29 4.60 1jeqA1 GLU 50 HB2 0.05 0.04 0.21 -0.04 2.09 2.36 1jeqA1 GLU 50 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 1jeqA1 GLU 50 HG2 0.07 0.00 -0.04 -0.04 2.34 2.33 1jeqA1 GLU 50 HG3 0.10 0.14 0.09 -0.04 2.34 2.63 1jeqA1 SER 51 H 0.03 0.14 0.14 -0.55 8.46 8.22 1jeqA1 SER 51 HA 0.02 0.08 0.42 -0.75 4.49 4.25 1jeqA1 SER 51 HB2 0.02 -0.05 0.01 -0.04 3.95 3.88 1jeqA1 SER 51 HB3 0.02 -0.03 0.06 -0.04 3.93 3.93 1jeqA1 GLN 52 H 0.01 0.20 0.07 -0.55 8.47 8.21 1jeqA1 GLN 52 HA 0.02 0.12 0.64 -0.75 4.36 4.39 1jeqA1 GLN 52 HB2 0.01 -0.00 0.17 -0.04 2.15 2.29 1jeqA1 GLN 52 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 1jeqA1 GLN 52 HG2 0.03 -0.07 -0.14 -0.04 2.40 2.18 1jeqA1 GLN 52 HG3 0.03 0.02 -0.05 -0.04 2.39 2.35 1jeqA1 GLN 52 HE21 0.03 0.14 0.06 -0.04 6.97 7.16 1jeqA1 GLN 52 HE22 0.03 -0.07 -0.10 -0.04 7.69 7.51 1jeqA1 SER 53 H 0.01 0.38 0.08 -0.55 8.46 8.39 1jeqA1 SER 53 HA 0.01 0.05 0.23 -0.75 4.49 4.02 1jeqA1 SER 53 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1jeqA1 SER 53 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 1jeqA1 GLU 54 H 0.00 0.13 -0.24 -0.55 8.60 7.95 1jeqA1 GLU 54 HA 0.00 0.20 0.91 -0.75 4.29 4.64 1jeqA1 GLU 54 HB2 -0.00 -0.13 0.03 -0.04 2.09 1.95 1jeqA1 GLU 54 HB3 -0.00 -0.07 0.14 -0.04 1.99 2.01 1jeqA1 GLU 54 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 1jeqA1 GLU 54 HG3 0.00 0.22 -0.28 -0.04 2.34 2.25 1jeqA1 ASP 55 H -0.00 0.18 0.10 -0.55 8.40 8.13 1jeqA1 ASP 55 HA -0.00 0.15 0.54 -0.75 4.63 4.57 1jeqA1 ASP 55 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 1jeqA1 ASP 55 HB3 -0.01 0.01 0.22 -0.04 2.70 2.88 1jeqA1 GLU 56 H -0.00 0.08 -1.29 -0.55 8.60 6.85 1jeqA1 GLU 56 HA -0.01 0.08 0.70 -0.75 4.29 4.30 1jeqA1 GLU 56 HB2 -0.01 -0.06 -0.00 -0.04 2.09 1.98 1jeqA1 GLU 56 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.97 1jeqA1 GLU 56 HG2 -0.02 0.35 0.20 -0.04 2.34 2.84 1jeqA1 GLU 56 HG3 -0.01 0.13 0.12 -0.04 2.34 2.53 1jeqA1 LEU 57 H -0.01 0.02 0.13 -0.55 8.37 7.96 1jeqA1 LEU 57 HA 0.00 0.14 0.55 -0.75 4.35 4.29 1jeqA1 LEU 57 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1jeqA1 LEU 57 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 1jeqA1 LEU 57 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 1jeqA1 LEU 57 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1jeqA1 LEU 57 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 1jeqA1 THR 58 H 0.02 0.08 0.12 -0.55 8.28 7.95 1jeqA1 THR 58 HA 0.01 0.18 0.37 -0.75 4.39 4.19 1jeqA1 THR 58 HB -0.01 0.20 -0.09 -0.04 4.32 4.39 1jeqA1 THR 58 HG23 0.04 0.06 -0.21 -0.04 1.22 1.07 1jeqA1 PRO 59 HA -0.03 0.00 0.36 -0.51 4.44 4.27 1jeqA1 PRO 59 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.19 1jeqA1 PRO 59 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1jeqA1 PRO 59 HG2 -0.05 0.06 0.19 -0.04 2.03 2.18 1jeqA1 PRO 59 HG3 0.01 0.15 0.07 -0.04 2.03 2.22 1jeqA1 PRO 59 HD2 -0.01 0.16 0.02 -0.04 3.68 3.82 1jeqA1 PRO 59 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 1jeqA1 PHE 60 H -0.07 0.52 -0.17 -0.55 8.34 8.07 1jeqA1 PHE 60 HA -0.30 0.06 0.41 -0.75 4.62 4.04 1jeqA1 PHE 60 HB2 -0.98 0.10 0.01 -0.04 3.15 2.23 1jeqA1 PHE 60 HB3 -0.47 -0.10 0.08 -0.04 3.06 2.53 1jeqA1 PHE 60 HD2 -0.39 -0.00 -0.13 -0.04 7.28 6.71 1jeqA1 PHE 60 HE2 -0.67 0.15 -0.07 -0.04 7.38 6.75 1jeqA1 PHE 60 HZ -1.56 0.03 -0.06 -0.04 7.32 5.69 1jeqA1 ASP 61 H 0.06 0.08 -0.16 -0.55 8.40 7.82 1jeqA1 ASP 61 HA -0.07 0.12 0.36 -0.75 4.63 4.27 1jeqA1 ASP 61 HB2 0.06 -0.03 0.13 -0.04 2.71 2.83 1jeqA1 ASP 61 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 1jeqA1 MET 62 H -0.07 0.53 -0.28 -0.55 8.47 8.10 1jeqA1 MET 62 HA -0.08 -0.06 0.27 -0.75 4.52 3.90 1jeqA1 MET 62 HB2 -0.05 0.16 0.03 -0.04 2.15 2.25 1jeqA1 MET 62 HB3 -0.03 -0.03 -0.17 -0.04 2.03 1.76 1jeqA1 MET 62 HG2 -0.04 -0.16 -0.13 -0.04 2.63 2.27 1jeqA1 MET 62 HG3 -0.03 0.15 -0.32 -0.04 2.56 2.31 1jeqA1 MET 62 HE3 -0.01 0.07 -0.11 -0.04 2.10 2.01 1jeqA1 SER 63 H -0.18 0.61 -0.17 -0.55 8.46 8.18 1jeqA1 SER 63 HA -0.49 -0.03 0.30 -0.75 4.49 3.51 1jeqA1 SER 63 HB2 -0.45 0.16 0.23 -0.04 3.95 3.85 1jeqA1 SER 63 HB3 -0.70 -0.04 0.00 -0.04 3.93 3.15 1jeqA1 ILE 64 H -0.56 0.71 -0.05 -0.55 8.25 7.81 1jeqA1 ILE 64 HA -0.40 -0.00 0.29 -0.75 4.18 3.30 1jeqA1 ILE 64 HB -0.30 0.02 0.07 -0.04 1.89 1.64 1jeqA1 ILE 64 HG12 -1.19 0.08 0.00 -0.04 1.49 0.34 1jeqA1 ILE 64 HG13 -0.60 0.09 -0.12 -0.04 1.21 0.54 1jeqA1 ILE 64 HG23 -0.11 -0.02 -0.28 -0.04 0.93 0.48 1jeqA1 ILE 64 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.64 1jeqA1 GLN 65 H -0.22 0.63 -0.13 -0.55 8.47 8.21 1jeqA1 GLN 65 HA -0.15 -0.02 0.37 -0.75 4.36 3.81 1jeqA1 GLN 65 HB2 -0.11 0.14 0.14 -0.04 2.15 2.28 1jeqA1 GLN 65 HB3 -0.09 -0.06 -0.00 -0.04 2.02 1.82 1jeqA1 GLN 65 HG2 -0.08 -0.01 0.03 -0.04 2.40 2.31 1jeqA1 GLN 65 HG3 -0.09 0.01 0.06 -0.04 2.39 2.32 1jeqA1 GLN 65 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.82 1jeqA1 GLN 65 HE22 -0.04 -0.05 0.05 -0.04 7.69 7.60 1jeqA1 CYS 66 H -0.23 0.65 -0.16 -0.55 8.50 8.22 1jeqA1 CYS 66 HA -0.09 0.01 0.54 -0.75 4.58 4.28 1jeqA1 CYS 66 HB2 -0.14 0.16 0.05 -0.04 2.97 3.00 1jeqA1 CYS 66 HB3 0.01 -0.03 -0.02 -0.04 2.97 2.90 1jeqA1 ILE 67 H -0.37 0.53 -0.26 -0.55 8.25 7.60 1jeqA1 ILE 67 HA -0.60 0.06 0.55 -0.75 4.18 3.44 1jeqA1 ILE 67 HB -0.45 0.24 0.20 -0.04 1.89 1.84 1jeqA1 ILE 67 HG12 -1.23 -0.02 -0.03 -0.04 1.49 0.17 1jeqA1 ILE 67 HG13 -0.83 0.07 -0.05 -0.04 1.21 0.37 1jeqA1 ILE 67 HG23 -0.56 -0.02 -0.12 -0.04 0.93 0.20 1jeqA1 ILE 67 HD13 -0.56 -0.03 -0.15 -0.04 0.88 0.10 1jeqA1 GLN 68 H -0.25 0.50 0.03 -0.55 8.47 8.20 1jeqA1 GLN 68 HA -0.25 0.03 0.33 -0.75 4.36 3.71 1jeqA1 GLN 68 HB2 -0.12 0.10 0.02 -0.04 2.15 2.11 1jeqA1 GLN 68 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.86 1jeqA1 GLN 68 HG2 -0.21 -0.02 -0.05 -0.04 2.40 2.08 1jeqA1 GLN 68 HG3 -0.18 0.11 -0.11 -0.04 2.39 2.17 1jeqA1 GLN 68 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.81 1jeqA1 GLN 68 HE22 -0.11 -0.04 -0.13 -0.04 7.69 7.37 1jeqA1 SER 69 H -0.12 0.25 -0.68 -0.55 8.46 7.37 1jeqA1 SER 69 HA -0.04 0.02 0.42 -0.75 4.49 4.15 1jeqA1 SER 69 HB2 -0.06 0.18 0.15 -0.04 3.95 4.17 1jeqA1 SER 69 HB3 -0.03 -0.03 -0.03 -0.04 3.93 3.79 1jeqA1 VAL 70 H -0.05 0.49 -0.05 -0.55 8.24 8.09 1jeqA1 VAL 70 HA 0.04 0.01 0.35 -0.75 4.13 3.78 1jeqA1 VAL 70 HB 0.09 0.06 0.09 -0.04 2.12 2.31 1jeqA1 VAL 70 HG13 0.22 0.00 -0.03 -0.04 0.97 1.12 1jeqA1 VAL 70 HG23 0.07 0.11 0.07 -0.04 0.95 1.16 1jeqA1 TYR 71 H 0.24 0.56 -0.36 -0.55 8.29 8.18 1jeqA1 TYR 71 HA 0.01 0.06 0.36 -0.75 4.56 4.24 1jeqA1 TYR 71 HB2 -0.06 0.09 0.13 -0.04 3.06 3.17 1jeqA1 TYR 71 HB3 -0.03 -0.06 -0.06 -0.04 2.98 2.79 1jeqA1 TYR 71 HD2 -0.04 0.02 -0.04 -0.04 7.15 7.05 1jeqA1 TYR 71 HE2 0.09 -0.01 -0.12 -0.04 6.85 6.77 1jeqA1 ILE 72 H 0.07 0.63 -0.06 -0.55 8.25 8.34 1jeqA1 ILE 72 HA -0.02 -0.02 0.35 -0.75 4.18 3.75 1jeqA1 ILE 72 HB -0.02 0.07 0.13 -0.04 1.89 2.03 1jeqA1 ILE 72 HG12 0.01 -0.08 0.00 -0.04 1.49 1.38 1jeqA1 ILE 72 HG13 0.01 0.45 0.17 -0.04 1.21 1.79 1jeqA1 ILE 72 HG23 -0.06 -0.03 -0.06 -0.04 0.93 0.75 1jeqA1 ILE 72 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 1jeqA1 SER 73 H -0.01 0.64 -0.30 -0.55 8.46 8.24 1jeqA1 SER 73 HA -0.07 -0.03 0.42 -0.75 4.49 4.06 1jeqA1 SER 73 HB2 -0.00 0.08 0.17 -0.04 3.95 4.15 1jeqA1 SER 73 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 1jeqA1 LYS 74 H -0.03 0.63 -0.06 -0.55 8.42 8.42 1jeqA1 LYS 74 HA -0.05 -0.04 0.37 -0.75 4.32 3.84 1jeqA1 LYS 74 HB2 -0.08 0.13 0.14 -0.04 1.87 2.02 1jeqA1 LYS 74 HB3 -0.07 0.00 0.02 -0.04 1.79 1.70 1jeqA1 LYS 74 HG2 -0.02 0.24 0.13 -0.04 1.46 1.78 1jeqA1 LYS 74 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.28 1jeqA1 LYS 74 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.51 1jeqA1 LYS 74 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 1jeqA1 LYS 74 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 1jeqA1 LYS 74 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 1jeqA1 ILE 75 H -0.07 0.39 -0.28 -0.55 8.25 7.74 1jeqA1 ILE 75 HA -0.05 0.11 0.45 -0.75 4.18 3.94 1jeqA1 ILE 75 HB -0.11 0.04 0.08 -0.04 1.89 1.86 1jeqA1 ILE 75 HG12 -0.01 0.09 -0.06 -0.04 1.49 1.47 1jeqA1 ILE 75 HG13 -0.02 0.22 -0.03 -0.04 1.21 1.35 1jeqA1 ILE 75 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1jeqA1 ILE 75 HD13 0.04 -0.07 -0.27 -0.04 0.88 0.54 1jeqA1 ILE 76 H -0.23 0.49 -0.16 -0.55 8.25 7.80 1jeqA1 ILE 76 HA -1.02 0.00 0.41 -0.75 4.18 2.82 1jeqA1 ILE 76 HB -0.19 0.13 0.20 -0.04 1.89 1.99 1jeqA1 ILE 76 HG12 -0.27 0.51 0.17 -0.04 1.49 1.85 1jeqA1 ILE 76 HG13 -0.23 -0.14 0.01 -0.04 1.21 0.81 1jeqA1 ILE 76 HG23 -0.18 -0.03 -0.08 -0.04 0.93 0.59 1jeqA1 ILE 76 HD13 -1.00 -0.04 -0.03 -0.04 0.88 -0.23 1jeqA1 SER 77 H -0.09 0.47 -0.07 -0.55 8.46 8.22 1jeqA1 SER 77 HA -0.00 0.09 0.55 -0.75 4.49 4.37 1jeqA1 SER 77 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.04 1jeqA1 SER 77 HB3 -0.03 -0.02 0.09 -0.04 3.93 3.93 1jeqA1 SER 78 H -0.04 0.29 -1.01 -0.55 8.46 7.15 1jeqA1 SER 78 HA 0.02 0.08 0.32 -0.75 4.49 4.15 1jeqA1 SER 78 HB2 0.04 -0.08 0.21 -0.04 3.95 4.08 1jeqA1 SER 78 HB3 0.08 -0.03 0.10 -0.04 3.93 4.04 1jeqA1 ASP 79 H -0.03 0.27 -0.33 -0.55 8.40 7.76 1jeqA1 ASP 79 HA -0.01 0.04 0.47 -0.75 4.63 4.37 1jeqA1 ASP 79 HB2 -0.03 0.02 0.08 -0.04 2.71 2.75 1jeqA1 ASP 79 HB3 -0.04 -0.07 0.04 -0.04 2.70 2.59 1jeqA1 ARG 80 H -0.03 0.09 0.19 -0.55 8.46 8.16 1jeqA1 ARG 80 HA -0.05 0.22 0.72 -0.75 4.34 4.48 1jeqA1 ARG 80 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.92 1jeqA1 ARG 80 HB3 -0.06 -0.02 0.20 -0.04 1.80 1.88 1jeqA1 ARG 80 HG2 -0.01 0.12 -0.02 -0.04 1.67 1.71 1jeqA1 ARG 80 HG3 -0.01 -0.00 0.12 -0.04 1.67 1.74 1jeqA1 ARG 80 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.21 1jeqA1 ARG 80 HD3 -0.01 -0.03 0.06 -0.04 3.22 3.19 1jeqA1 ASP 81 H -0.06 0.03 -0.35 -0.55 8.40 7.47 1jeqA1 ASP 81 HA -0.07 0.03 0.53 -0.75 4.63 4.36 1jeqA1 ASP 81 HB2 -0.07 -0.03 -0.03 -0.04 2.71 2.54 1jeqA1 ASP 81 HB3 -0.06 0.18 0.06 -0.04 2.70 2.85 1jeqA1 LEU 82 H -0.07 0.72 0.36 -0.55 8.37 8.83 1jeqA1 LEU 82 HA -0.11 0.25 0.73 -0.75 4.35 4.46 1jeqA1 LEU 82 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.59 1jeqA1 LEU 82 HB3 -0.07 -0.10 -0.11 -0.04 1.64 1.32 1jeqA1 LEU 82 HG -0.19 0.07 -0.16 -0.04 1.64 1.32 1jeqA1 LEU 82 HD13 -0.23 -0.00 -0.16 -0.04 0.93 0.50 1jeqA1 LEU 82 HD23 -0.22 0.02 -0.30 -0.04 0.89 0.34 1jeqA1 LEU 83 H -0.11 0.82 0.40 -0.55 8.37 8.93 1jeqA1 LEU 83 HA -0.10 0.30 1.07 -0.75 4.35 4.87 1jeqA1 LEU 83 HB2 -0.41 -0.02 -0.01 -0.04 1.64 1.16 1jeqA1 LEU 83 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.55 1jeqA1 LEU 83 HG -0.20 0.04 -0.39 -0.04 1.64 1.05 1jeqA1 LEU 83 HD13 -0.63 -0.02 -0.11 -0.04 0.93 0.14 1jeqA1 LEU 83 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.76 1jeqA1 ALA 84 H 0.00 0.53 0.40 -0.55 8.40 8.78 1jeqA1 ALA 84 HA 0.10 0.27 0.53 -0.75 4.34 4.49 1jeqA1 ALA 84 HB3 -0.06 -0.02 -0.10 -0.04 1.41 1.19 1jeqA1 VAL 85 H 0.10 0.71 0.29 -0.55 8.24 8.80 1jeqA1 VAL 85 HA 0.07 0.22 1.07 -0.75 4.13 4.73 1jeqA1 VAL 85 HB 0.15 -0.12 0.18 -0.04 2.12 2.29 1jeqA1 VAL 85 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.70 1jeqA1 VAL 85 HG23 0.16 0.02 -0.21 -0.04 0.95 0.87 1jeqA1 VAL 86 H -0.14 0.87 0.36 -0.55 8.24 8.79 1jeqA1 VAL 86 HA 0.04 0.17 1.23 -0.75 4.13 4.82 1jeqA1 VAL 86 HB 0.03 -0.05 -0.02 -0.04 2.12 2.03 1jeqA1 VAL 86 HG13 0.14 -0.00 -0.26 -0.04 0.97 0.80 1jeqA1 VAL 86 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.61 1jeqA1 PHE 87 H 0.35 0.60 0.37 -0.55 8.34 9.11 1jeqA1 PHE 87 HA 0.19 0.21 1.12 -0.75 4.62 5.39 1jeqA1 PHE 87 HB2 0.30 -0.02 0.10 -0.04 3.15 3.50 1jeqA1 PHE 87 HB3 0.28 0.07 0.09 -0.04 3.06 3.46 1jeqA1 PHE 87 HD2 0.20 0.06 -0.02 -0.04 7.28 7.47 1jeqA1 PHE 87 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1jeqA1 PHE 87 HZ 0.10 0.02 -0.09 -0.04 7.32 7.31 1jeqA1 TYR 88 H 0.06 0.43 0.31 -0.55 8.29 8.55 1jeqA1 TYR 88 HA 0.16 0.29 0.97 -0.75 4.56 5.24 1jeqA1 TYR 88 HB2 -0.03 -0.04 0.03 -0.04 3.06 2.98 1jeqA1 TYR 88 HB3 0.06 0.03 -0.20 -0.04 2.98 2.82 1jeqA1 TYR 88 HD2 -0.49 0.05 -0.25 -0.04 7.15 6.41 1jeqA1 TYR 88 HE2 -0.39 0.02 -0.23 -0.04 6.85 6.20 1jeqA1 GLY 89 H 0.25 0.29 0.17 -0.55 8.43 8.59 1jeqA1 GLY 89 HA2 0.39 0.17 0.23 -0.51 4.01 4.29 1jeqA1 GLY 89 HA3 0.05 -0.14 0.46 -0.51 4.01 3.87 1jeqA1 THR 90 H 0.19 0.23 -0.22 -0.55 8.28 7.93 1jeqA1 THR 90 HA 0.10 0.23 0.56 -0.75 4.39 4.52 1jeqA1 THR 90 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1jeqA1 THR 90 HG23 0.21 -0.05 -0.22 -0.04 1.22 1.12 1jeqA1 GLU 91 H -0.04 0.31 -0.08 -0.55 8.60 8.25 1jeqA1 GLU 91 HA 0.03 0.04 0.60 -0.75 4.29 4.21 1jeqA1 GLU 91 HB2 -0.04 0.26 0.05 -0.04 2.09 2.32 1jeqA1 GLU 91 HB3 -0.05 -0.12 0.05 -0.04 1.99 1.83 1jeqA1 GLU 91 HG2 0.00 -0.07 0.01 -0.04 2.34 2.24 1jeqA1 GLU 91 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 1jeqA1 LYS 92 H -0.02 0.02 0.02 -0.55 8.42 7.88 1jeqA1 LYS 92 HA 0.07 0.10 0.60 -0.75 4.32 4.33 1jeqA1 LYS 92 HB2 0.02 0.01 0.07 -0.04 1.87 1.92 1jeqA1 LYS 92 HB3 0.16 -0.01 0.12 -0.04 1.79 2.03 1jeqA1 LYS 92 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1jeqA1 LYS 92 HG3 -0.04 -0.02 0.09 -0.04 1.46 1.45 1jeqA1 LYS 92 HD2 -0.02 0.21 0.15 -0.04 1.69 1.99 1jeqA1 LYS 92 HD3 0.07 -0.08 0.07 -0.04 1.68 1.71 1jeqA1 LYS 92 HE2 0.00 -0.10 0.06 -0.04 2.99 2.90 1jeqA1 LYS 92 HE3 -0.05 0.09 0.11 -0.04 2.99 3.11 1jeqA1 ASP 93 H 0.16 0.25 0.15 -0.55 8.40 8.41 1jeqA1 ASP 93 HA 0.26 0.14 0.30 -0.75 4.63 4.58 1jeqA1 ASP 93 HB2 0.14 0.14 0.07 -0.04 2.71 3.02 1jeqA1 ASP 93 HB3 0.15 -0.23 -0.19 -0.04 2.70 2.39 1jeqA1 LYS 94 H 0.05 0.81 0.24 -0.55 8.42 8.96 1jeqA1 LYS 94 HA -0.06 0.06 0.51 -0.75 4.32 4.07 1jeqA1 LYS 94 HB2 -0.47 0.18 -0.06 -0.04 1.87 1.48 1jeqA1 LYS 94 HB3 -0.93 -0.17 0.07 -0.04 1.79 0.71 1jeqA1 LYS 94 HG2 -0.17 -0.05 -0.14 -0.04 1.46 1.05 1jeqA1 LYS 94 HG3 -0.14 0.00 0.02 -0.04 1.46 1.30 1jeqA1 LYS 94 HD2 -0.29 -0.02 -0.02 -0.04 1.69 1.32 1jeqA1 LYS 94 HD3 -0.47 0.17 -0.01 -0.04 1.68 1.32 1jeqA1 LYS 94 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.79 1jeqA1 LYS 94 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.85 1jeqA1 ASN 95 H 0.02 0.32 0.16 -0.55 8.53 8.49 1jeqA1 ASN 95 HA 0.05 0.16 0.60 -0.75 4.76 4.82 1jeqA1 ASN 95 HB2 0.19 -0.03 0.01 -0.04 2.88 3.01 1jeqA1 ASN 95 HB3 0.14 0.14 -0.16 -0.04 2.79 2.87 1jeqA1 ASN 95 HD21 0.21 0.43 -0.12 -0.04 7.03 7.51 1jeqA1 ASN 95 HD22 0.17 0.25 -0.20 -0.04 7.74 7.92 1jeqA1 SER 96 H 0.09 0.21 0.10 -0.55 8.46 8.31 1jeqA1 SER 96 HA 0.04 0.09 0.33 -0.75 4.49 4.20 1jeqA1 SER 96 HB2 0.10 0.07 0.02 -0.04 3.95 4.09 1jeqA1 SER 96 HB3 0.08 0.07 0.11 -0.04 3.93 4.15 1jeqA1 VAL 97 H 0.04 0.00 -0.34 -0.55 8.24 7.39 1jeqA1 VAL 97 HA -0.10 0.29 0.91 -0.75 4.13 4.47 1jeqA1 VAL 97 HB -0.48 0.04 0.13 -0.04 2.12 1.77 1jeqA1 VAL 97 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.73 1jeqA1 VAL 97 HG23 -1.06 -0.03 -0.04 -0.04 0.95 -0.22 1jeqA1 ASN 98 H -0.02 0.49 -0.18 -0.55 8.53 8.27 1jeqA1 ASN 98 HA 0.04 0.01 0.30 -0.75 4.76 4.36 1jeqA1 ASN 98 HB2 -0.03 -0.00 -0.26 -0.04 2.88 2.55 1jeqA1 ASN 98 HB3 0.02 -0.02 0.19 -0.04 2.79 2.93 1jeqA1 ASN 98 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 1jeqA1 ASN 98 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 1jeqA1 PHE 99 H 0.08 -0.11 -0.50 -0.55 8.34 7.25 1jeqA1 PHE 99 HA -0.01 0.07 0.43 -0.75 4.62 4.36 1jeqA1 PHE 99 HB2 0.07 -0.07 -0.04 -0.04 3.15 3.06 1jeqA1 PHE 99 HB3 0.07 0.01 -0.11 -0.04 3.06 2.99 1jeqA1 PHE 99 HD2 0.02 0.05 0.03 -0.04 7.28 7.34 1jeqA1 PHE 99 HE2 -0.33 0.01 0.00 -0.04 7.38 7.02 1jeqA1 PHE 99 HZ -0.40 0.00 -0.02 -0.04 7.32 6.86 1jeqA1 LYS 100 H 0.18 0.05 0.13 -0.55 8.42 8.22 1jeqA1 LYS 100 HA 0.14 0.25 0.80 -0.75 4.32 4.76 1jeqA1 LYS 100 HB2 0.08 -0.09 0.07 -0.04 1.87 1.89 1jeqA1 LYS 100 HB3 0.09 0.08 -0.00 -0.04 1.79 1.92 1jeqA1 LYS 100 HG2 0.09 0.09 -0.06 -0.04 1.46 1.54 1jeqA1 LYS 100 HG3 0.12 0.01 -0.02 -0.04 1.46 1.52 1jeqA1 LYS 100 HD2 0.05 -0.07 0.00 -0.04 1.69 1.64 1jeqA1 LYS 100 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1jeqA1 LYS 100 HE2 0.05 0.05 -0.01 -0.04 2.99 3.03 1jeqA1 LYS 100 HE3 0.06 0.02 0.00 -0.04 2.99 3.02 1jeqA1 ASN 101 H 0.14 0.25 -0.02 -0.55 8.53 8.35 1jeqA1 ASN 101 HA 0.15 0.38 0.12 -0.75 4.76 4.65 1jeqA1 ASN 101 HB2 0.22 -0.00 0.17 -0.04 2.88 3.23 1jeqA1 ASN 101 HB3 0.23 -0.13 0.19 -0.04 2.79 3.04 1jeqA1 ASN 101 HD21 0.08 -0.19 0.01 -0.04 7.03 6.90 1jeqA1 ASN 101 HD22 0.12 0.60 0.09 -0.04 7.74 8.51 1jeqA1 ILE 102 H 0.20 0.14 -0.58 -0.55 8.25 7.46 1jeqA1 ILE 102 HA 0.28 0.20 1.01 -0.75 4.18 4.91 1jeqA1 ILE 102 HB 0.23 -0.04 -0.16 -0.04 1.89 1.88 1jeqA1 ILE 102 HG12 0.22 -0.04 -0.16 -0.04 1.49 1.47 1jeqA1 ILE 102 HG13 0.20 0.11 -0.44 -0.04 1.21 1.05 1jeqA1 ILE 102 HG23 0.22 0.01 -0.25 -0.04 0.93 0.87 1jeqA1 ILE 102 HD13 0.15 -0.03 -0.30 -0.04 0.88 0.66 1jeqA1 TYR 103 H 0.38 0.67 0.21 -0.55 8.29 9.01 1jeqA1 TYR 103 HA 0.15 0.04 0.95 -0.75 4.56 4.95 1jeqA1 TYR 103 HB2 0.13 0.07 -0.26 -0.04 3.06 2.97 1jeqA1 TYR 103 HB3 0.28 -0.06 0.05 -0.04 2.98 3.21 1jeqA1 TYR 103 HD2 0.17 -0.10 -0.51 -0.04 7.15 6.67 1jeqA1 TYR 103 HE2 0.10 0.02 -0.16 -0.04 6.85 6.76 1jeqA1 VAL 104 H -0.14 0.64 0.22 -0.55 8.24 8.41 1jeqA1 VAL 104 HA 0.15 0.06 0.85 -0.75 4.13 4.44 1jeqA1 VAL 104 HB -0.02 0.12 0.22 -0.04 2.12 2.41 1jeqA1 VAL 104 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.72 1jeqA1 VAL 104 HG23 0.07 -0.04 -0.05 -0.04 0.95 0.89 1jeqA1 LEU 105 H 0.35 0.29 0.24 -0.55 8.37 8.71 1jeqA1 LEU 105 HA 0.44 0.06 0.43 -0.75 4.35 4.51 1jeqA1 LEU 105 HB2 0.75 -0.04 0.02 -0.04 1.64 2.33 1jeqA1 LEU 105 HB3 0.40 0.00 0.11 -0.04 1.64 2.10 1jeqA1 LEU 105 HG 0.30 0.02 -0.22 -0.04 1.64 1.69 1jeqA1 LEU 105 HD13 0.44 0.00 -0.04 -0.04 0.93 1.28 1jeqA1 LEU 105 HD23 0.51 -0.01 -0.11 -0.04 0.89 1.24 1jeqA1 GLN 106 H 0.16 0.39 0.19 -0.55 8.47 8.67 1jeqA1 GLN 106 HA 0.11 0.17 0.80 -0.75 4.36 4.69 1jeqA1 GLN 106 HB2 0.18 -0.15 0.07 -0.04 2.15 2.21 1jeqA1 GLN 106 HB3 0.15 0.15 0.03 -0.04 2.02 2.31 1jeqA1 GLN 106 HG2 0.15 0.15 -0.18 -0.04 2.40 2.47 1jeqA1 GLN 106 HG3 0.19 -0.12 -0.30 -0.04 2.39 2.11 1jeqA1 GLN 106 HE21 0.06 -0.10 0.09 -0.04 6.97 6.97 1jeqA1 GLN 106 HE22 0.09 0.04 -0.02 -0.04 7.69 7.76 1jeqA1 GLU 107 H 0.06 0.15 0.07 -0.55 8.60 8.33 1jeqA1 GLU 107 HA 0.00 0.03 0.58 -0.75 4.29 4.15 1jeqA1 GLU 107 HB2 0.03 0.04 -0.00 -0.04 2.09 2.12 1jeqA1 GLU 107 HB3 0.01 0.06 0.08 -0.04 1.99 2.09 1jeqA1 GLU 107 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.27 1jeqA1 GLU 107 HG3 0.03 -0.04 -0.09 -0.04 2.34 2.20 1jeqA1 LEU 108 H -0.05 0.08 0.06 -0.55 8.37 7.92 1jeqA1 LEU 108 HA -0.03 0.12 0.05 -0.75 4.35 3.74 1jeqA1 LEU 108 HB2 -0.02 0.08 0.08 -0.04 1.64 1.73 1jeqA1 LEU 108 HB3 -0.01 0.02 -0.13 -0.04 1.64 1.48 1jeqA1 LEU 108 HG -0.20 -0.11 -0.16 -0.04 1.64 1.12 1jeqA1 LEU 108 HD13 -0.17 0.08 -0.24 -0.04 0.93 0.56 1jeqA1 LEU 108 HD23 -0.06 -0.01 -0.37 -0.04 0.89 0.41 1jeqA1 ASP 109 H -0.03 0.39 0.38 -0.55 8.40 8.59 1jeqA1 ASP 109 HA -0.04 0.02 0.48 -0.75 4.63 4.34 1jeqA1 ASP 109 HB2 0.03 0.11 -0.37 -0.04 2.71 2.44 1jeqA1 ASP 109 HB3 0.03 0.04 -0.06 -0.04 2.70 2.67 1jeqA1 ASN 110 H -0.04 0.07 0.15 -0.55 8.53 8.16 1jeqA1 ASN 110 HA -0.10 0.32 0.69 -0.75 4.76 4.91 1jeqA1 ASN 110 HB2 -0.03 -0.11 0.08 -0.04 2.88 2.78 1jeqA1 ASN 110 HB3 -0.04 0.14 0.06 -0.04 2.79 2.90 1jeqA1 ASN 110 HD21 -0.13 0.01 0.01 -0.04 7.03 6.88 1jeqA1 ASN 110 HD22 -0.04 -0.07 0.04 -0.04 7.74 7.63 1jeqA1 PRO 111 HA 0.00 -0.04 0.49 -0.51 4.44 4.39 1jeqA1 PRO 111 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.18 1jeqA1 PRO 111 HB3 -0.31 -0.00 0.09 -0.04 2.02 1.76 1jeqA1 PRO 111 HG2 -0.04 0.01 0.07 -0.04 2.03 2.02 1jeqA1 PRO 111 HG3 -0.10 0.05 -0.01 -0.04 2.03 1.94 1jeqA1 PRO 111 HD2 -0.08 0.15 0.22 -0.04 3.68 3.93 1jeqA1 PRO 111 HD3 -0.15 0.22 0.20 -0.04 3.65 3.88 1jeqA1 GLY 112 H 0.14 0.11 0.22 -0.55 8.43 8.35 1jeqA1 GLY 112 HA2 0.05 0.28 0.81 -0.51 4.01 4.63 1jeqA1 GLY 112 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 1jeqA1 ALA 113 H 0.04 0.27 0.14 -0.55 8.40 8.31 1jeqA1 ALA 113 HA 0.03 0.08 0.36 -0.75 4.34 4.06 1jeqA1 ALA 113 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1jeqA1 LYS 114 H 0.03 0.16 -0.11 -0.55 8.42 7.94 1jeqA1 LYS 114 HA 0.01 0.08 0.39 -0.75 4.32 4.05 1jeqA1 LYS 114 HB2 0.03 0.00 0.02 -0.04 1.87 1.89 1jeqA1 LYS 114 HB3 0.02 0.04 -0.00 -0.04 1.79 1.80 1jeqA1 LYS 114 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1jeqA1 LYS 114 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1jeqA1 LYS 114 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 1jeqA1 LYS 114 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1jeqA1 LYS 114 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1jeqA1 LYS 114 HE3 0.02 0.06 0.04 -0.04 2.99 3.06 1jeqA1 ARG 115 H 0.06 0.12 -0.34 -0.55 8.46 7.75 1jeqA1 ARG 115 HA 0.05 0.08 0.43 -0.75 4.34 4.15 1jeqA1 ARG 115 HB2 0.19 -0.05 0.18 -0.04 1.90 2.17 1jeqA1 ARG 115 HB3 0.23 0.02 -0.02 -0.04 1.80 1.99 1jeqA1 ARG 115 HG2 0.11 0.00 -0.01 -0.04 1.67 1.73 1jeqA1 ARG 115 HG3 0.10 -0.04 0.02 -0.04 1.67 1.71 1jeqA1 ARG 115 HD2 0.15 0.18 -0.02 -0.04 3.22 3.48 1jeqA1 ARG 115 HD3 0.31 -0.03 -0.07 -0.04 3.22 3.39 1jeqA1 ILE 116 H 0.04 0.49 -0.11 -0.55 8.25 8.13 1jeqA1 ILE 116 HA -0.16 -0.01 0.37 -0.75 4.18 3.63 1jeqA1 ILE 116 HB 0.00 0.14 0.13 -0.04 1.89 2.12 1jeqA1 ILE 116 HG12 0.05 -0.04 -0.00 -0.04 1.49 1.45 1jeqA1 ILE 116 HG13 0.14 0.06 0.02 -0.04 1.21 1.39 1jeqA1 ILE 116 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1jeqA1 ILE 116 HD13 0.07 0.00 -0.15 -0.04 0.88 0.75 1jeqA1 LEU 117 H -0.02 0.59 -0.09 -0.55 8.37 8.30 1jeqA1 LEU 117 HA -0.06 -0.02 0.32 -0.75 4.35 3.84 1jeqA1 LEU 117 HB2 -0.02 0.02 0.06 -0.04 1.64 1.65 1jeqA1 LEU 117 HB3 -0.03 0.08 0.14 -0.04 1.64 1.79 1jeqA1 LEU 117 HG -0.06 0.00 -0.32 -0.04 1.64 1.22 1jeqA1 LEU 117 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1jeqA1 LEU 117 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1jeqA1 GLU 118 H -0.06 0.60 -0.26 -0.55 8.60 8.34 1jeqA1 GLU 118 HA -0.15 -0.01 0.36 -0.75 4.29 3.73 1jeqA1 GLU 118 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1jeqA1 GLU 118 HB3 -0.03 0.14 0.20 -0.04 1.99 2.25 1jeqA1 GLU 118 HG2 -0.01 -0.03 -0.25 -0.04 2.34 2.00 1jeqA1 GLU 118 HG3 -0.09 -0.04 -0.03 -0.04 2.34 2.13 1jeqA1 LEU 119 H -0.13 0.61 -0.03 -0.55 8.37 8.27 1jeqA1 LEU 119 HA -0.07 -0.01 0.31 -0.75 4.35 3.83 1jeqA1 LEU 119 HB2 -0.23 0.11 0.13 -0.04 1.64 1.60 1jeqA1 LEU 119 HB3 -0.18 -0.08 -0.06 -0.04 1.64 1.28 1jeqA1 LEU 119 HG -0.16 0.08 -0.00 -0.04 1.64 1.51 1jeqA1 LEU 119 HD13 -0.71 -0.02 -0.15 -0.04 0.93 0.02 1jeqA1 LEU 119 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1jeqA1 ASP 120 H -0.14 0.72 -0.28 -0.55 8.40 8.14 1jeqA1 ASP 120 HA -0.09 -0.11 0.34 -0.75 4.63 4.02 1jeqA1 ASP 120 HB2 -0.09 0.07 0.06 -0.04 2.71 2.71 1jeqA1 ASP 120 HB3 -0.09 0.25 0.12 -0.04 2.70 2.93 1jeqA1 GLN 121 H -0.28 0.61 -0.38 -0.55 8.47 7.87 1jeqA1 GLN 121 HA -0.11 -0.02 0.42 -0.75 4.36 3.89 1jeqA1 GLN 121 HB2 -0.61 0.22 0.11 -0.04 2.15 1.83 1jeqA1 GLN 121 HB3 -0.22 -0.11 0.13 -0.04 2.02 1.78 1jeqA1 GLN 121 HG2 -0.18 0.30 0.08 -0.04 2.40 2.57 1jeqA1 GLN 121 HG3 -0.15 -0.08 0.02 -0.04 2.39 2.14 1jeqA1 GLN 121 HE21 -0.05 -0.08 -0.07 -0.04 6.97 6.73 1jeqA1 GLN 121 HE22 -0.09 0.16 -0.09 -0.04 7.69 7.63 1jeqA1 PHE 122 H -0.09 0.49 -0.53 -0.55 8.34 7.65 1jeqA1 PHE 122 HA 0.12 0.32 0.81 -0.75 4.62 5.13 1jeqA1 PHE 122 HB2 0.04 0.12 0.02 -0.04 3.15 3.28 1jeqA1 PHE 122 HB3 0.28 -0.12 0.06 -0.04 3.06 3.24 1jeqA1 PHE 122 HD2 0.13 0.09 -0.10 -0.04 7.28 7.35 1jeqA1 PHE 122 HE2 0.09 -0.02 -0.20 -0.04 7.38 7.21 1jeqA1 PHE 122 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.16 1jeqA1 LYS 123 H 0.05 0.50 -0.11 -0.55 8.42 8.31 1jeqA1 LYS 123 HA 0.05 0.03 0.62 -0.75 4.32 4.26 1jeqA1 LYS 123 HB2 -0.03 0.00 0.06 -0.04 1.87 1.86 1jeqA1 LYS 123 HB3 -0.01 0.22 0.15 -0.04 1.79 2.12 1jeqA1 LYS 123 HG2 -0.01 -0.06 -0.10 -0.04 1.46 1.26 1jeqA1 LYS 123 HG3 -0.03 -0.07 0.07 -0.04 1.46 1.39 1jeqA1 LYS 123 HD2 -0.05 0.02 -0.00 -0.04 1.69 1.62 1jeqA1 LYS 123 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1jeqA1 LYS 123 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1jeqA1 LYS 123 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1jeqA1 GLY 124 H 0.03 0.05 0.13 -0.55 8.43 8.10 1jeqA1 GLY 124 HA2 0.03 0.02 0.38 -0.51 4.01 3.92 1jeqA1 GLY 124 HA3 0.03 0.11 0.41 -0.51 4.01 4.04 1jeqA1 GLN 125 H 0.02 0.16 0.18 -0.55 8.47 8.29 1jeqA1 GLN 125 HA 0.04 0.11 0.46 -0.75 4.36 4.22 1jeqA1 GLN 125 HB2 0.02 0.01 0.17 -0.04 2.15 2.30 1jeqA1 GLN 125 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 1jeqA1 GLN 125 HG2 0.00 -0.01 0.03 -0.04 2.40 2.39 1jeqA1 GLN 125 HG3 0.01 0.02 0.07 -0.04 2.39 2.45 1jeqA1 GLN 125 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1jeqA1 GLN 125 HE22 0.01 -0.02 0.04 -0.04 7.69 7.67 1jeqA1 GLN 126 H 0.02 0.09 -0.01 -0.55 8.47 8.03 1jeqA1 GLN 126 HA 0.01 0.06 0.42 -0.75 4.36 4.09 1jeqA1 GLN 126 HB2 0.02 0.08 0.03 -0.04 2.15 2.23 1jeqA1 GLN 126 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 1jeqA1 GLN 126 HG2 0.00 0.00 0.05 -0.04 2.40 2.42 1jeqA1 GLN 126 HG3 0.01 -0.09 0.09 -0.04 2.39 2.36 1jeqA1 GLN 126 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 1jeqA1 GLN 126 HE22 0.00 -0.02 0.02 -0.04 7.69 7.64 1jeqA1 GLY 127 H 0.06 0.19 -0.45 -0.55 8.43 7.69 1jeqA1 GLY 127 HA2 0.12 0.18 0.50 -0.51 4.01 4.30 1jeqA1 GLY 127 HA3 0.14 0.19 -0.05 -0.51 4.01 3.77 1jeqA1 GLN 128 H 0.08 0.26 -0.52 -0.55 8.47 7.74 1jeqA1 GLN 128 HA 0.07 0.08 0.40 -0.75 4.36 4.15 1jeqA1 GLN 128 HB2 0.08 0.04 0.15 -0.04 2.15 2.39 1jeqA1 GLN 128 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1jeqA1 GLN 128 HG2 -0.21 -0.04 0.03 -0.04 2.40 2.13 1jeqA1 GLN 128 HG3 0.19 -0.04 0.04 -0.04 2.39 2.54 1jeqA1 GLN 128 HE21 0.12 0.19 0.13 -0.04 6.97 7.37 1jeqA1 GLN 128 HE22 0.19 -0.11 0.06 -0.04 7.69 7.79 1jeqA1 LYS 129 H -0.00 0.37 -0.15 -0.55 8.42 8.08 1jeqA1 LYS 129 HA -0.11 -0.02 0.41 -0.75 4.32 3.85 1jeqA1 LYS 129 HB2 -0.01 0.19 0.17 -0.04 1.87 2.17 1jeqA1 LYS 129 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.71 1jeqA1 LYS 129 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1jeqA1 LYS 129 HG3 -0.04 0.09 0.11 -0.04 1.46 1.59 1jeqA1 LYS 129 HD2 -0.01 0.02 0.11 -0.04 1.69 1.77 1jeqA1 LYS 129 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1jeqA1 LYS 129 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1jeqA1 LYS 129 HE3 -0.01 0.01 -0.19 -0.04 2.99 2.76 1jeqA1 ARG 130 H 0.06 0.43 -0.16 -0.55 8.46 8.23 1jeqA1 ARG 130 HA 0.03 -0.05 0.33 -0.75 4.34 3.90 1jeqA1 ARG 130 HB2 0.17 0.14 0.26 -0.04 1.90 2.43 1jeqA1 ARG 130 HB3 0.27 0.03 -0.02 -0.04 1.80 2.04 1jeqA1 ARG 130 HG2 0.05 -0.06 0.06 -0.04 1.67 1.68 1jeqA1 ARG 130 HG3 0.04 -0.07 0.07 -0.04 1.67 1.66 1jeqA1 ARG 130 HD2 0.02 0.07 0.08 -0.04 3.22 3.35 1jeqA1 ARG 130 HD3 0.01 -0.08 0.02 -0.04 3.22 3.13 1jeqA1 PHE 131 H 0.17 0.48 -0.34 -0.55 8.34 8.09 1jeqA1 PHE 131 HA -0.53 0.01 0.37 -0.75 4.62 3.72 1jeqA1 PHE 131 HB2 -0.61 0.06 0.09 -0.04 3.15 2.65 1jeqA1 PHE 131 HB3 -0.44 0.08 0.15 -0.04 3.06 2.80 1jeqA1 PHE 131 HD2 -1.35 0.01 -0.16 -0.04 7.28 5.73 1jeqA1 PHE 131 HE2 -0.97 -0.01 -0.09 -0.04 7.38 6.27 1jeqA1 PHE 131 HZ -0.35 -0.04 -0.08 -0.04 7.32 6.81 1jeqA1 GLN 132 H -0.17 0.69 -0.02 -0.55 8.47 8.43 1jeqA1 GLN 132 HA -0.33 -0.09 0.26 -0.75 4.36 3.45 1jeqA1 GLN 132 HB2 -0.21 0.08 0.21 -0.04 2.15 2.20 1jeqA1 GLN 132 HB3 -0.25 -0.10 0.03 -0.04 2.02 1.65 1jeqA1 GLN 132 HG2 -0.52 0.25 0.12 -0.04 2.40 2.20 1jeqA1 GLN 132 HG3 -0.37 -0.10 -0.10 -0.04 2.39 1.77 1jeqA1 GLN 132 HE21 -2.69 -0.06 -0.02 -0.04 6.97 4.17 1jeqA1 GLN 132 HE22 -2.52 0.05 -0.01 -0.04 7.69 5.16 1jeqA1 ASP 133 H -0.14 0.74 -0.09 -0.55 8.40 8.37 1jeqA1 ASP 133 HA -0.11 -0.05 0.33 -0.75 4.63 4.04 1jeqA1 ASP 133 HB2 -0.07 0.11 0.09 -0.04 2.71 2.80 1jeqA1 ASP 133 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.53 1jeqA1 MET 134 H -0.20 0.48 -0.18 -0.55 8.47 8.03 1jeqA1 MET 134 HA -0.14 -0.02 0.42 -0.75 4.52 4.03 1jeqA1 MET 134 HB2 -0.09 0.02 0.12 -0.04 2.15 2.16 1jeqA1 MET 134 HB3 -0.37 0.07 0.13 -0.04 2.03 1.83 1jeqA1 MET 134 HG2 -0.34 -0.03 -0.22 -0.04 2.63 2.00 1jeqA1 MET 134 HG3 -0.09 -0.05 0.02 -0.04 2.56 2.40 1jeqA1 MET 134 HE3 0.10 0.00 -0.03 -0.04 2.10 2.14 1jeqA1 MET 135 H -0.65 0.73 -0.13 -0.55 8.47 7.87 1jeqA1 MET 135 HA -0.29 0.06 0.89 -0.75 4.52 4.42 1jeqA1 MET 135 HB2 -1.07 0.02 0.08 -0.04 2.15 1.14 1jeqA1 MET 135 HB3 -0.41 -0.09 0.05 -0.04 2.03 1.54 1jeqA1 MET 135 HG2 -0.98 0.02 -0.24 -0.04 2.63 1.39 1jeqA1 MET 135 HG3 -0.79 -0.05 -0.46 -0.04 2.56 1.21 1jeqA1 MET 135 HE3 -0.49 0.01 -0.10 -0.04 2.10 1.48 1jeqA1 GLY 136 H -0.19 0.24 -0.09 -0.55 8.43 7.84 1jeqA1 GLY 136 HA2 -0.09 -0.00 0.47 -0.51 4.01 3.87 1jeqA1 GLY 136 HA3 -0.08 -0.03 0.35 -0.51 4.01 3.74 1jeqA1 HIS 137 H 0.34 -0.04 0.14 -0.55 8.41 8.30 1jeqA1 HIS 137 HA 0.05 0.21 0.54 -0.75 4.63 4.67 1jeqA1 HIS 137 HB2 0.17 0.14 0.19 -0.04 3.26 3.72 1jeqA1 HIS 137 HB3 -0.10 -0.03 0.10 -0.04 3.20 3.13 1jeqA1 HIS 137 HD2 -0.24 -0.06 0.11 -0.04 6.97 6.73 1jeqA1 HIS 137 HE1 -0.09 -0.03 -0.01 -0.04 7.75 7.59 1jeqA1 GLY 138 H 0.15 0.14 0.22 -0.55 8.43 8.39 1jeqA1 GLY 138 HA2 0.03 -0.23 0.49 -0.51 4.01 3.79 1jeqA1 GLY 138 HA3 -0.22 -0.06 0.39 -0.51 4.01 3.61 1jeqA1 SER 139 H 0.14 0.18 0.12 -0.55 8.46 8.34 1jeqA1 SER 139 HA 0.03 0.07 0.77 -0.75 4.49 4.61 1jeqA1 SER 139 HB2 0.13 0.04 -0.50 -0.04 3.95 3.59 1jeqA1 SER 139 HB3 0.09 -0.08 -0.02 -0.04 3.93 3.88 1jeqA1 ASP 140 H 0.05 0.12 0.12 -0.55 8.40 8.14 1jeqA1 ASP 140 HA -0.05 0.02 0.46 -0.75 4.63 4.30 1jeqA1 ASP 140 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 1jeqA1 ASP 140 HB3 0.02 0.03 0.02 -0.04 2.70 2.74 1jeqA1 TYR 141 H -0.17 0.25 0.24 -0.55 8.29 8.07 1jeqA1 TYR 141 HA 0.08 0.13 0.34 -0.75 4.56 4.35 1jeqA1 TYR 141 HB2 0.20 -0.07 0.06 -0.04 3.06 3.21 1jeqA1 TYR 141 HB3 0.19 0.32 -0.09 -0.04 2.98 3.36 1jeqA1 TYR 141 HD2 0.19 0.10 -0.38 -0.04 7.15 7.01 1jeqA1 TYR 141 HE2 0.03 -0.06 -0.09 -0.04 6.85 6.69 1jeqA1 SER 142 H 0.27 0.33 0.10 -0.55 8.46 8.61 1jeqA1 SER 142 HA 0.45 0.14 0.72 -0.75 4.49 5.05 1jeqA1 SER 142 HB2 -0.12 -0.04 0.13 -0.04 3.95 3.88 1jeqA1 SER 142 HB3 -0.08 0.12 -0.11 -0.04 3.93 3.82 1jeqA1 LEU 143 H 0.67 0.21 0.03 -0.55 8.37 8.73 1jeqA1 LEU 143 HA 0.03 0.09 0.30 -0.75 4.35 4.02 1jeqA1 LEU 143 HB2 0.25 -0.03 0.03 -0.04 1.64 1.85 1jeqA1 LEU 143 HB3 0.11 0.12 -0.08 -0.04 1.64 1.75 1jeqA1 LEU 143 HG 0.10 -0.05 -0.04 -0.04 1.64 1.60 1jeqA1 LEU 143 HD13 0.31 0.03 -0.10 -0.04 0.93 1.13 1jeqA1 LEU 143 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.54 1jeqA1 SER 144 H 0.12 0.07 -0.26 -0.55 8.46 7.84 1jeqA1 SER 144 HA 0.10 0.16 0.32 -0.75 4.49 4.31 1jeqA1 SER 144 HB2 0.02 0.09 -0.11 -0.04 3.95 3.92 1jeqA1 SER 144 HB3 0.06 0.16 -0.19 -0.04 3.93 3.92 1jeqA1 GLU 145 H -0.07 0.11 -0.18 -0.55 8.60 7.91 1jeqA1 GLU 145 HA -0.23 0.07 0.31 -0.75 4.29 3.68 1jeqA1 GLU 145 HB2 -0.22 0.09 0.07 -0.04 2.09 1.99 1jeqA1 GLU 145 HB3 -1.12 0.01 0.04 -0.04 1.99 0.88 1jeqA1 GLU 145 HG2 -0.43 -0.05 0.04 -0.04 2.34 1.86 1jeqA1 GLU 145 HG3 -0.24 -0.06 0.08 -0.04 2.34 2.08 1jeqA1 VAL 146 H 0.04 0.22 -0.36 -0.55 8.24 7.60 1jeqA1 VAL 146 HA 0.14 0.04 0.36 -0.75 4.13 3.91 1jeqA1 VAL 146 HB -0.08 0.01 0.06 -0.04 2.12 2.07 1jeqA1 VAL 146 HG13 -0.13 0.01 -0.27 -0.04 0.97 0.54 1jeqA1 VAL 146 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 1jeqA1 LEU 147 H 0.09 1.09 0.08 -0.55 8.37 9.08 1jeqA1 LEU 147 HA 0.07 0.00 0.33 -0.75 4.35 4.00 1jeqA1 LEU 147 HB2 0.12 0.02 0.11 -0.04 1.64 1.84 1jeqA1 LEU 147 HB3 0.10 0.04 -0.12 -0.04 1.64 1.62 1jeqA1 LEU 147 HG 0.06 -0.07 -0.12 -0.04 1.64 1.47 1jeqA1 LEU 147 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 1jeqA1 LEU 147 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 1jeqA1 TRP 148 H 0.34 0.56 -0.35 -0.55 7.97 7.98 1jeqA1 TRP 148 HA 0.10 0.07 0.38 -0.75 4.62 4.42 1jeqA1 TRP 148 HB2 0.14 0.02 0.03 -0.04 3.23 3.38 1jeqA1 TRP 148 HB3 0.27 0.11 0.10 -0.04 3.23 3.67 1jeqA1 TRP 148 HD1 0.11 0.00 -0.04 -0.04 7.22 7.24 1jeqA1 TRP 148 HE1 0.07 0.03 -0.05 -0.04 10.20 10.20 1jeqA1 TRP 148 HE3 0.20 0.03 -0.31 -0.04 7.59 7.47 1jeqA1 TRP 148 HZ2 0.01 0.04 -0.05 -0.04 7.44 7.39 1jeqA1 TRP 148 HZ3 -0.03 -0.12 -0.08 -0.04 7.13 6.85 1jeqA1 TRP 148 HH2 -0.05 0.02 -0.07 -0.04 7.19 7.06 1jeqA1 VAL 149 H 0.49 0.47 -0.09 -0.55 8.24 8.56 1jeqA1 VAL 149 HA 0.32 -0.01 0.33 -0.75 4.13 4.02 1jeqA1 VAL 149 HB 0.21 0.12 0.06 -0.04 2.12 2.46 1jeqA1 VAL 149 HG13 0.16 -0.02 -0.12 -0.04 0.97 0.95 1jeqA1 VAL 149 HG23 0.50 0.11 0.03 -0.04 0.95 1.55 1jeqA1 CYS 150 H 0.07 0.46 -0.31 -0.55 8.50 8.18 1jeqA1 CYS 150 HA -0.14 0.02 0.40 -0.75 4.58 4.11 1jeqA1 CYS 150 HB2 0.02 0.13 0.02 -0.04 2.97 3.10 1jeqA1 CYS 150 HB3 -0.08 0.00 -0.09 -0.04 2.97 2.76 1jeqA1 ALA 151 H -0.02 0.55 -0.12 -0.55 8.40 8.26 1jeqA1 ALA 151 HA 0.28 0.03 0.36 -0.75 4.34 4.26 1jeqA1 ALA 151 HB3 -0.09 0.03 0.11 -0.04 1.41 1.41 1jeqA1 ASN 152 H -0.31 0.35 -0.60 -0.55 8.53 7.41 1jeqA1 ASN 152 HA -0.39 0.04 0.47 -0.75 4.76 4.12 1jeqA1 ASN 152 HB2 -1.39 0.07 0.02 -0.04 2.88 1.54 1jeqA1 ASN 152 HB3 -0.30 0.12 0.14 -0.04 2.79 2.70 1jeqA1 ASN 152 HD21 -0.16 -0.01 -0.01 -0.04 7.03 6.81 1jeqA1 ASN 152 HD22 -0.79 0.03 -0.01 -0.04 7.74 6.94 1jeqA1 LEU 153 H -0.19 0.44 -0.03 -0.55 8.37 8.04 1jeqA1 LEU 153 HA -0.09 -0.03 0.38 -0.75 4.35 3.85 1jeqA1 LEU 153 HB2 -0.37 0.13 0.09 -0.04 1.64 1.45 1jeqA1 LEU 153 HB3 -0.18 -0.14 0.07 -0.04 1.64 1.34 1jeqA1 LEU 153 HG -0.09 0.34 0.09 -0.04 1.64 1.95 1jeqA1 LEU 153 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1jeqA1 LEU 153 HD23 -0.03 -0.04 0.01 -0.04 0.89 0.80 1jeqA1 PHE 154 H -0.13 0.29 -0.59 -0.55 8.34 7.35 1jeqA1 PHE 154 HA -0.03 0.03 0.42 -0.75 4.62 4.29 1jeqA1 PHE 154 HB2 -0.07 0.20 0.12 -0.04 3.15 3.35 1jeqA1 PHE 154 HB3 -0.04 0.03 -0.06 -0.04 3.06 2.95 1jeqA1 PHE 154 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.18 1jeqA1 PHE 154 HE2 -0.03 -0.06 -0.23 -0.04 7.38 7.01 1jeqA1 PHE 154 HZ -0.04 0.16 -0.22 -0.04 7.32 7.19 1jeqA1 SER 155 H 0.06 0.28 -0.00 -0.55 8.46 8.26 1jeqA1 SER 155 HA 0.03 0.04 0.35 -0.75 4.49 4.15 1jeqA1 SER 155 HB2 -0.06 0.01 0.17 -0.04 3.95 4.03 1jeqA1 SER 155 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 1jeqA1 ASP 156 H -0.02 0.33 -0.21 -0.55 8.40 7.96 1jeqA1 ASP 156 HA 0.01 -0.06 0.28 -0.75 4.63 4.10 1jeqA1 ASP 156 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 1jeqA1 ASP 156 HB3 0.01 0.13 -0.03 -0.04 2.70 2.77 1jeqA1 VAL 157 H 0.07 0.56 -0.67 -0.55 8.24 7.65 1jeqA1 VAL 157 HA 0.14 -0.11 0.36 -0.75 4.13 3.77 1jeqA1 VAL 157 HB 0.14 0.11 0.18 -0.04 2.12 2.51 1jeqA1 VAL 157 HG13 0.11 0.02 -0.10 -0.04 0.97 0.96 1jeqA1 VAL 157 HG23 0.24 -0.12 -0.02 -0.04 0.95 1.01 1jeqA1 GLN 158 H 0.18 0.03 0.21 -0.55 8.47 8.34 1jeqA1 GLN 158 HA -0.04 0.26 0.91 -0.75 4.36 4.73 1jeqA1 GLN 158 HB2 -0.23 -0.06 0.20 -0.04 2.15 2.01 1jeqA1 GLN 158 HB3 -0.09 0.05 0.10 -0.04 2.02 2.03 1jeqA1 GLN 158 HG2 -0.98 0.00 -0.06 -0.04 2.40 1.32 1jeqA1 GLN 158 HG3 -0.36 -0.05 0.03 -0.04 2.39 1.96 1jeqA1 GLN 158 HE21 0.07 -0.00 0.03 -0.04 6.97 7.02 1jeqA1 GLN 158 HE22 -0.03 -0.05 0.03 -0.04 7.69 7.59 1jeqA1 PHE 159 H 0.37 0.03 -0.13 -0.55 8.34 8.05 1jeqA1 PHE 159 HA 0.00 0.18 0.87 -0.75 4.62 4.91 1jeqA1 PHE 159 HB2 0.01 0.07 -0.06 -0.04 3.15 3.12 1jeqA1 PHE 159 HB3 0.00 -0.03 0.16 -0.04 3.06 3.16 1jeqA1 PHE 159 HD2 0.01 -0.04 0.03 -0.04 7.28 7.23 1jeqA1 PHE 159 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 1jeqA1 PHE 159 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 1jeqA1 LYS 160 H 0.18 0.14 0.15 -0.55 8.42 8.34 1jeqA1 LYS 160 HA 0.04 0.14 0.76 -0.75 4.32 4.51 1jeqA1 LYS 160 HB2 0.05 -0.00 0.11 -0.04 1.87 1.98 1jeqA1 LYS 160 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1jeqA1 LYS 160 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 1jeqA1 LYS 160 HG3 0.04 -0.05 -0.08 -0.04 1.46 1.33 1jeqA1 LYS 160 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 1jeqA1 LYS 160 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1jeqA1 LYS 160 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1jeqA1 LYS 160 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1jeqA1 MET 161 H -0.00 0.15 0.10 -0.55 8.47 8.17 1jeqA1 MET 161 HA -0.01 0.55 1.23 -0.75 4.52 5.53 1jeqA1 MET 161 HB2 -0.05 -0.04 0.04 -0.04 2.15 2.05 1jeqA1 MET 161 HB3 -0.03 0.02 0.04 -0.04 2.03 2.02 1jeqA1 MET 161 HG2 0.04 0.06 -0.34 -0.04 2.63 2.34 1jeqA1 MET 161 HG3 0.06 -0.07 -0.50 -0.04 2.56 2.01 1jeqA1 MET 161 HE3 0.03 0.01 -0.09 -0.04 2.10 2.01 1jeqA1 SER 162 H -0.03 0.57 0.13 -0.55 8.46 8.58 1jeqA1 SER 162 HA -0.15 0.03 0.45 -0.75 4.49 4.06 1jeqA1 HIS 163 H -0.03 0.19 0.00 -0.55 8.41 8.03 1jeqA1 HIS 163 HA -0.19 0.20 0.67 -0.75 4.63 4.55 1jeqA1 HIS 163 HB2 -0.10 -0.11 -0.01 -0.04 3.26 3.00 1jeqA1 HIS 163 HB3 -0.16 0.02 -0.07 -0.04 3.20 2.95 1jeqA1 HIS 163 HD2 -0.33 -0.02 0.04 -0.04 6.97 6.61 1jeqA1 HIS 163 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.57 1jeqA1 LYS 164 H -0.17 0.31 0.14 -0.55 8.42 8.14 1jeqA1 LYS 164 HA -0.28 0.16 0.95 -0.75 4.32 4.40 1jeqA1 LYS 164 HB2 -0.34 0.24 0.17 -0.04 1.87 1.89 1jeqA1 LYS 164 HB3 -1.14 -0.09 -0.00 -0.04 1.79 0.52 1jeqA1 LYS 164 HG2 -0.69 -0.02 -0.08 -0.04 1.46 0.63 1jeqA1 LYS 164 HG3 -0.30 -0.00 -0.33 -0.04 1.46 0.78 1jeqA1 LYS 164 HD2 -0.25 0.12 -0.11 -0.04 1.69 1.41 1jeqA1 LYS 164 HD3 -0.54 -0.08 -0.14 -0.04 1.68 0.88 1jeqA1 LYS 164 HE2 -0.22 -0.05 -0.09 -0.04 2.99 2.59 1jeqA1 LYS 164 HE3 -0.15 0.03 -0.06 -0.04 2.99 2.77 1jeqA1 ARG 165 H 0.09 0.52 0.24 -0.55 8.46 8.76 1jeqA1 ARG 165 HA 0.10 0.26 1.19 -0.75 4.34 5.14 1jeqA1 ARG 165 HB2 -0.02 -0.02 -0.00 -0.04 1.90 1.81 1jeqA1 ARG 165 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1jeqA1 ARG 165 HG2 -0.04 -0.00 -0.38 -0.04 1.67 1.21 1jeqA1 ARG 165 HG3 -0.05 0.04 -0.17 -0.04 1.67 1.44 1jeqA1 ARG 165 HD2 -0.15 0.01 -0.12 -0.04 3.22 2.92 1jeqA1 ARG 165 HD3 -0.07 0.05 -0.09 -0.04 3.22 3.07 1jeqA1 ILE 166 H 0.08 0.85 0.52 -0.55 8.25 9.15 1jeqA1 ILE 166 HA 0.02 0.17 0.98 -0.75 4.18 4.59 1jeqA1 ILE 166 HB 0.07 -0.06 0.06 -0.04 1.89 1.92 1jeqA1 ILE 166 HG12 0.13 0.01 -0.17 -0.04 1.49 1.41 1jeqA1 ILE 166 HG13 0.26 0.02 -0.46 -0.04 1.21 0.99 1jeqA1 ILE 166 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.69 1jeqA1 ILE 166 HD13 0.13 -0.01 -0.19 -0.04 0.88 0.77 1jeqA1 MET 167 H -0.03 0.75 0.33 -0.55 8.47 8.97 1jeqA1 MET 167 HA -0.04 0.17 0.99 -0.75 4.52 4.89 1jeqA1 MET 167 HB2 -0.03 0.07 -0.03 -0.04 2.15 2.11 1jeqA1 MET 167 HB3 0.31 -0.06 0.18 -0.04 2.03 2.42 1jeqA1 MET 167 HG2 -0.22 -0.06 -0.16 -0.04 2.63 2.14 1jeqA1 MET 167 HG3 -0.07 0.03 -0.06 -0.04 2.56 2.41 1jeqA1 MET 167 HE3 0.05 0.02 -0.20 -0.04 2.10 1.93 1jeqA1 LEU 168 H -0.06 0.65 0.29 -0.55 8.37 8.70 1jeqA1 LEU 168 HA 0.14 0.25 0.94 -0.75 4.35 4.93 1jeqA1 LEU 168 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.58 1jeqA1 LEU 168 HB3 -0.05 0.04 0.13 -0.04 1.64 1.71 1jeqA1 LEU 168 HG -0.05 -0.08 -0.33 -0.04 1.64 1.15 1jeqA1 LEU 168 HD13 0.26 0.02 -0.22 -0.04 0.93 0.95 1jeqA1 LEU 168 HD23 0.11 -0.01 -0.14 -0.04 0.89 0.81 1jeqA1 PHE 169 H 0.36 0.90 0.41 -0.55 8.34 9.45 1jeqA1 PHE 169 HA -0.01 0.32 0.90 -0.75 4.62 5.08 1jeqA1 PHE 169 HB2 -0.02 0.00 0.29 -0.04 3.15 3.39 1jeqA1 PHE 169 HB3 -0.05 -0.05 0.07 -0.04 3.06 2.99 1jeqA1 PHE 169 HD2 0.01 0.07 -0.05 -0.04 7.28 7.27 1jeqA1 PHE 169 HE2 0.14 -0.00 -0.10 -0.04 7.38 7.37 1jeqA1 PHE 169 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 1jeqA1 THR 170 H -0.00 0.47 0.12 -0.55 8.28 8.32 1jeqA1 THR 170 HA 0.11 0.11 0.75 -0.75 4.39 4.61 1jeqA1 THR 170 HB 0.23 0.07 -0.20 -0.04 4.32 4.38 1jeqA1 THR 170 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 1jeqA1 ASN 171 H 0.13 0.15 0.08 -0.55 8.53 8.35 1jeqA1 ASN 171 HA 0.25 0.29 0.86 -0.75 4.76 5.41 1jeqA1 ASN 171 HB2 0.14 0.37 -0.21 -0.04 2.88 3.13 1jeqA1 ASN 171 HB3 0.07 -0.10 -0.07 -0.04 2.79 2.65 1jeqA1 ASN 171 HD21 0.06 -0.11 -0.25 -0.04 7.03 6.69 1jeqA1 ASN 171 HD22 0.07 0.41 0.10 -0.04 7.74 8.28 1jeqA1 GLU 172 H 0.32 0.08 -0.37 -0.55 8.60 8.08 1jeqA1 GLU 172 HA 0.11 0.18 0.81 -0.75 4.29 4.63 1jeqA1 GLU 172 HB2 0.17 -0.02 -0.03 -0.04 2.09 2.17 1jeqA1 GLU 172 HB3 0.25 -0.01 0.08 -0.04 1.99 2.28 1jeqA1 GLU 172 HG2 0.19 0.02 -0.08 -0.04 2.34 2.43 1jeqA1 GLU 172 HG3 0.15 -0.07 -0.36 -0.04 2.34 2.01 1jeqA1 ASP 173 H -0.26 0.22 0.01 -0.55 8.40 7.82 1jeqA1 ASP 173 HA -0.38 0.18 0.51 -0.75 4.63 4.18 1jeqA1 ASP 173 HB2 -0.68 0.24 0.01 -0.04 2.71 2.24 1jeqA1 ASP 173 HB3 -2.12 0.00 -0.08 -0.04 2.70 0.47 1jeqA1 ASN 174 H -0.05 0.07 -0.29 -0.55 8.53 7.71 1jeqA1 ASN 174 HA -0.13 0.18 0.58 -0.75 4.76 4.64 1jeqA1 ASN 174 HB2 -0.07 0.09 -0.21 -0.04 2.88 2.65 1jeqA1 ASN 174 HB3 -0.08 -0.01 0.06 -0.04 2.79 2.72 1jeqA1 ASN 174 HD21 -0.16 0.02 -0.11 -0.04 7.03 6.74 1jeqA1 ASN 174 HD22 -0.25 0.06 -0.08 -0.04 7.74 7.42 1jeqA1 PRO 175 HA -0.04 0.07 0.35 -0.51 4.44 4.31 1jeqA1 PRO 175 HB2 -0.50 -0.03 -0.03 -0.04 2.28 1.68 1jeqA1 PRO 175 HB3 0.07 0.04 -0.01 -0.04 2.02 2.08 1jeqA1 PRO 175 HG2 0.29 0.08 -0.06 -0.04 2.03 2.30 1jeqA1 PRO 175 HG3 0.29 0.09 -0.08 -0.04 2.03 2.29 1jeqA1 PRO 175 HD2 -0.55 0.11 -0.04 -0.04 3.68 3.16 1jeqA1 PRO 175 HD3 0.14 0.21 -0.53 -0.04 3.65 3.42 1jeqA1 HIS 176 H -0.53 0.18 -0.25 -0.55 8.41 7.27 1jeqA1 HIS 176 HA -0.18 0.24 0.99 -0.75 4.63 4.93 1jeqA1 HIS 176 HB2 -0.36 0.06 0.06 -0.04 3.26 2.98 1jeqA1 HIS 176 HB3 -0.17 -0.05 0.23 -0.04 3.20 3.17 1jeqA1 HIS 176 HD2 -0.06 0.08 -0.24 -0.04 6.97 6.70 1jeqA1 HIS 176 HE1 -0.22 0.51 0.12 -0.04 7.75 8.12 1jeqA1 GLY 177 H -0.12 0.42 -0.24 -0.55 8.43 7.95 1jeqA1 GLY 177 HA2 -0.10 0.13 0.40 -0.51 4.01 3.93 1jeqA1 GLY 177 HA3 -0.08 0.11 0.27 -0.51 4.01 3.81 1jeqA1 ASN 178 H -0.05 0.01 -0.33 -0.55 8.53 7.62 1jeqA1 ASN 178 HA -0.04 0.26 0.83 -0.75 4.76 5.05 1jeqA1 ASN 178 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 1jeqA1 ASN 178 HB3 -0.03 0.04 0.00 -0.04 2.79 2.75 1jeqA1 ASN 178 HD21 -0.04 0.02 0.01 -0.04 7.03 6.97 1jeqA1 ASN 178 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 1jeqA1 ASP 179 H -0.05 0.13 -0.33 -0.55 8.40 7.61 1jeqA1 ASP 179 HA -0.07 0.28 0.93 -0.75 4.63 5.02 1jeqA1 ASP 179 HB2 -0.10 0.10 0.00 -0.04 2.71 2.67 1jeqA1 ASP 179 HB3 -0.19 -0.10 0.31 -0.04 2.70 2.68 1jeqA1 SER 180 H -0.05 0.33 -0.16 -0.55 8.46 8.03 1jeqA1 SER 180 HA -0.04 0.10 0.29 -0.75 4.49 4.08 1jeqA1 SER 180 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 1jeqA1 SER 180 HB3 -0.03 0.09 0.07 -0.04 3.93 4.02 1jeqA1 ALA 181 H -0.09 0.05 -0.93 -0.55 8.40 6.89 1jeqA1 ALA 181 HA -0.04 0.26 0.91 -0.75 4.34 4.72 1jeqA1 ALA 181 HB3 -0.06 0.02 0.02 -0.04 1.41 1.34 1jeqA1 LYS 182 H -0.18 0.19 0.23 -0.55 8.42 8.11 1jeqA1 LYS 182 HA -0.16 0.06 0.51 -0.75 4.32 3.97 1jeqA1 LYS 182 HB2 -0.77 0.08 0.27 -0.04 1.87 1.41 1jeqA1 LYS 182 HB3 -0.91 -0.11 0.14 -0.04 1.79 0.86 1jeqA1 LYS 182 HG2 -0.24 0.01 0.10 -0.04 1.46 1.28 1jeqA1 LYS 182 HG3 -0.26 0.00 0.17 -0.04 1.46 1.33 1jeqA1 LYS 182 HD2 -0.67 0.02 0.14 -0.04 1.69 1.15 1jeqA1 LYS 182 HD3 -0.36 -0.05 0.08 -0.04 1.68 1.30 1jeqA1 LYS 182 HE2 -0.14 0.00 -0.00 -0.04 2.99 2.81 1jeqA1 LYS 182 HE3 -0.17 -0.01 0.06 -0.04 2.99 2.83 1jeqA1 ALA 183 H -0.12 0.50 0.01 -0.55 8.40 8.25 1jeqA1 ALA 183 HA 0.09 -0.04 0.30 -0.75 4.34 3.93 1jeqA1 ALA 183 HB3 -0.06 0.07 -0.02 -0.04 1.41 1.36 1jeqA1 SER 184 H -0.01 0.18 -0.83 -0.55 8.46 7.26 1jeqA1 SER 184 HA 0.05 0.12 0.55 -0.75 4.49 4.46 1jeqA1 SER 184 HB2 0.01 0.01 -0.01 -0.04 3.95 3.91 1jeqA1 SER 184 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1jeqA1 ARG 185 H 0.00 0.46 0.12 -0.55 8.46 8.49 1jeqA1 ARG 185 HA 0.03 0.09 0.48 -0.75 4.34 4.18 1jeqA1 ARG 185 HB2 -0.02 -0.01 0.25 -0.04 1.90 2.09 1jeqA1 ARG 185 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 1jeqA1 ARG 185 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 1jeqA1 ARG 185 HG3 -0.02 0.08 0.06 -0.04 1.67 1.75 1jeqA1 ARG 185 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 1jeqA1 ARG 185 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.20 1jeqA1 ALA 186 H 0.10 0.62 -0.19 -0.55 8.40 8.38 1jeqA1 ALA 186 HA 0.11 -0.04 0.27 -0.75 4.34 3.93 1jeqA1 ALA 186 HB3 0.29 -0.01 -0.03 -0.04 1.41 1.62 1jeqA1 ARG 187 H 0.12 0.33 -0.24 -0.55 8.46 8.12 1jeqA1 ARG 187 HA -0.04 0.11 0.41 -0.75 4.34 4.07 1jeqA1 ARG 187 HB2 0.05 0.03 0.17 -0.04 1.90 2.11 1jeqA1 ARG 187 HB3 -0.00 0.05 0.06 -0.04 1.80 1.86 1jeqA1 ARG 187 HG2 -0.06 0.02 -0.02 -0.04 1.67 1.57 1jeqA1 ARG 187 HG3 0.24 0.12 0.11 -0.04 1.67 2.10 1jeqA1 ARG 187 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 1jeqA1 ARG 187 HD3 0.18 -0.05 -0.01 -0.04 3.22 3.30 1jeqA1 THR 188 H 0.04 0.45 -0.19 -0.55 8.28 8.03 1jeqA1 THR 188 HA 0.01 0.05 0.38 -0.75 4.39 4.09 1jeqA1 THR 188 HB 0.04 0.03 0.24 -0.04 4.32 4.59 1jeqA1 THR 188 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1jeqA1 LYS 189 H 0.05 0.72 0.07 -0.55 8.42 8.70 1jeqA1 LYS 189 HA 0.07 -0.01 0.28 -0.75 4.32 3.91 1jeqA1 LYS 189 HB2 0.09 -0.01 0.11 -0.04 1.87 2.02 1jeqA1 LYS 189 HB3 0.08 0.01 0.05 -0.04 1.79 1.89 1jeqA1 LYS 189 HG2 0.17 -0.02 0.02 -0.04 1.46 1.58 1jeqA1 LYS 189 HG3 0.11 0.03 -0.19 -0.04 1.46 1.37 1jeqA1 LYS 189 HD2 0.13 0.01 0.07 -0.04 1.69 1.86 1jeqA1 LYS 189 HD3 0.20 -0.04 -0.01 -0.04 1.68 1.79 1jeqA1 LYS 189 HE2 0.43 -0.06 -0.08 -0.04 2.99 3.24 1jeqA1 LYS 189 HE3 0.15 0.05 -0.14 -0.04 2.99 3.00 1jeqA1 ALA 190 H 0.02 0.47 -0.49 -0.55 8.40 7.86 1jeqA1 ALA 190 HA 0.00 -0.04 0.48 -0.75 4.34 4.04 1jeqA1 ALA 190 HB3 -0.04 0.05 0.16 -0.04 1.41 1.53 1jeqA1 GLY 191 H -0.02 0.65 0.13 -0.55 8.43 8.65 1jeqA1 GLY 191 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 1jeqA1 GLY 191 HA3 -0.03 0.01 0.39 -0.51 4.01 3.88 1jeqA1 ASP 192 H 0.01 0.38 -0.56 -0.55 8.40 7.68 1jeqA1 ASP 192 HA 0.00 0.02 0.48 -0.75 4.63 4.37 1jeqA1 ASP 192 HB2 0.04 0.17 0.09 -0.04 2.71 2.97 1jeqA1 ASP 192 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.62 1jeqA1 LEU 193 H 0.00 0.46 0.05 -0.55 8.37 8.34 1jeqA1 LEU 193 HA -0.00 -0.02 0.41 -0.75 4.35 3.98 1jeqA1 LEU 193 HB2 -0.02 0.15 0.22 -0.04 1.64 1.96 1jeqA1 LEU 193 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1jeqA1 LEU 193 HG 0.04 0.15 0.09 -0.04 1.64 1.89 1jeqA1 LEU 193 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.90 1jeqA1 LEU 193 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1jeqA1 ARG 194 H -0.09 0.42 -0.14 -0.55 8.46 8.10 1jeqA1 ARG 194 HA -0.29 0.16 0.37 -0.75 4.34 3.83 1jeqA1 ARG 194 HB2 -0.12 0.11 0.09 -0.04 1.90 1.93 1jeqA1 ARG 194 HB3 -0.26 -0.05 0.04 -0.04 1.80 1.48 1jeqA1 ARG 194 HG2 -0.31 -0.05 0.04 -0.04 1.67 1.31 1jeqA1 ARG 194 HG3 -0.15 0.12 0.04 -0.04 1.67 1.64 1jeqA1 ARG 194 HD2 -0.11 0.02 0.05 -0.04 3.22 3.14 1jeqA1 ARG 194 HD3 -0.16 -0.05 -0.00 -0.04 3.22 2.97 1jeqA1 ASP 195 H -0.04 0.33 -0.31 -0.55 8.40 7.84 1jeqA1 ASP 195 HA -0.02 -0.01 0.43 -0.75 4.63 4.28 1jeqA1 ASP 195 HB2 -0.01 0.18 0.16 -0.04 2.71 3.00 1jeqA1 ASP 195 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.65 1jeqA1 THR 196 H -0.01 0.39 -0.25 -0.55 8.28 7.86 1jeqA1 THR 196 HA -0.01 0.04 0.63 -0.75 4.39 4.30 1jeqA1 THR 196 HB -0.02 0.06 0.19 -0.04 4.32 4.51 1jeqA1 THR 196 HG23 -0.05 -0.02 0.01 -0.04 1.22 1.12 1jeqA1 GLY 197 H 0.03 0.42 -0.42 -0.55 8.43 7.93 1jeqA1 GLY 197 HA2 0.32 0.02 0.30 -0.51 4.01 4.14 1jeqA1 GLY 197 HA3 0.05 0.07 0.65 -0.51 4.01 4.27 1jeqA1 ILE 198 H 0.04 0.48 -0.06 -0.55 8.25 8.15 1jeqA1 ILE 198 HA -0.01 0.30 0.82 -0.75 4.18 4.54 1jeqA1 ILE 198 HB 0.01 -0.10 0.00 -0.04 1.89 1.76 1jeqA1 ILE 198 HG12 -0.53 0.04 -0.14 -0.04 1.49 0.81 1jeqA1 ILE 198 HG13 -0.13 0.06 -0.24 -0.04 1.21 0.86 1jeqA1 ILE 198 HG23 0.11 -0.04 -0.32 -0.04 0.93 0.64 1jeqA1 ILE 198 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.87 1jeqA1 PHE 199 H 0.28 0.82 0.45 -0.55 8.34 9.34 1jeqA1 PHE 199 HA -0.03 0.12 0.97 -0.75 4.62 4.93 1jeqA1 PHE 199 HB2 -0.03 0.04 0.14 -0.04 3.15 3.26 1jeqA1 PHE 199 HB3 -0.04 -0.03 -0.00 -0.04 3.06 2.95 1jeqA1 PHE 199 HD2 -0.05 -0.12 -0.54 -0.04 7.28 6.53 1jeqA1 PHE 199 HE2 -0.04 -0.04 -0.11 -0.04 7.38 7.15 1jeqA1 PHE 199 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.21 1jeqA1 LEU 200 H -0.02 0.21 0.22 -0.55 8.37 8.23 1jeqA1 LEU 200 HA 0.04 0.35 1.23 -0.75 4.35 5.22 1jeqA1 LEU 200 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.56 1jeqA1 LEU 200 HB3 -0.01 0.08 0.11 -0.04 1.64 1.77 1jeqA1 LEU 200 HG 0.01 0.16 -0.02 -0.04 1.64 1.75 1jeqA1 LEU 200 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.77 1jeqA1 LEU 200 HD23 0.01 -0.03 -0.53 -0.04 0.89 0.30 1jeqA1 ASP 201 H -0.02 0.66 0.46 -0.55 8.40 8.96 1jeqA1 ASP 201 HA -0.06 0.13 0.98 -0.75 4.63 4.93 1jeqA1 ASP 201 HB2 -0.09 -0.02 0.10 -0.04 2.71 2.66 1jeqA1 ASP 201 HB3 -0.16 0.03 0.01 -0.04 2.70 2.54 1jeqA1 LEU 202 H -0.04 0.20 0.16 -0.55 8.37 8.14 1jeqA1 LEU 202 HA -0.15 0.18 1.05 -0.75 4.35 4.67 1jeqA1 LEU 202 HB2 -0.17 -0.00 0.01 -0.04 1.64 1.44 1jeqA1 LEU 202 HB3 -0.08 0.03 0.19 -0.04 1.64 1.73 1jeqA1 LEU 202 HG -0.34 -0.14 -0.18 -0.04 1.64 0.94 1jeqA1 LEU 202 HD13 -0.42 0.04 -0.11 -0.04 0.93 0.40 1jeqA1 LEU 202 HD23 -0.37 -0.01 -0.03 -0.04 0.89 0.45 1jeqA1 MET 203 H -0.28 0.70 0.18 -0.55 8.47 8.52 1jeqA1 MET 203 HA -0.11 0.17 0.74 -0.75 4.52 4.58 1jeqA1 MET 203 HB2 -1.07 0.00 0.03 -0.04 2.15 1.07 1jeqA1 MET 203 HB3 -0.55 -0.05 0.04 -0.04 2.03 1.43 1jeqA1 MET 203 HG2 -0.46 -0.01 -0.23 -0.04 2.63 1.88 1jeqA1 MET 203 HG3 -0.83 -0.01 -0.15 -0.04 2.56 1.53 1jeqA1 MET 203 HE3 -0.20 0.02 -0.40 -0.04 2.10 1.49 1jeqA1 HIS 204 H 0.43 0.29 -0.30 -0.55 8.41 8.28 1jeqA1 HIS 204 HA -0.42 0.20 0.60 -0.75 4.63 4.26 1jeqA1 HIS 204 HB2 -2.05 0.03 -0.04 -0.04 3.26 1.16 1jeqA1 HIS 204 HB3 -1.08 -0.05 -0.00 -0.04 3.20 2.03 1jeqA1 HIS 204 HD2 -0.46 -0.03 -0.11 -0.04 6.97 6.32 1jeqA1 HIS 204 HE1 0.23 0.05 -0.19 -0.04 7.75 7.80 1jeqA1 LEU 205 H -0.12 0.39 0.14 -0.55 8.37 8.23 1jeqA1 LEU 205 HA -0.14 0.19 0.89 -0.75 4.35 4.53 1jeqA1 LEU 205 HB2 0.02 -0.11 -0.11 -0.04 1.64 1.41 1jeqA1 LEU 205 HB3 -0.01 0.00 0.11 -0.04 1.64 1.70 1jeqA1 LEU 205 HG 0.01 0.04 -0.14 -0.04 1.64 1.51 1jeqA1 LEU 205 HD13 0.09 -0.04 -0.08 -0.04 0.93 0.86 1jeqA1 LEU 205 HD23 -0.01 0.03 -0.26 -0.04 0.89 0.61 1jeqA1 LYS 206 H -0.03 0.38 0.19 -0.55 8.42 8.40 1jeqA1 LYS 206 HA 0.05 0.03 0.28 -0.75 4.32 3.93 1jeqA1 LYS 206 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1jeqA1 LYS 206 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1jeqA1 LYS 206 HG2 0.04 0.02 -0.29 -0.04 1.46 1.19 1jeqA1 LYS 206 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 1jeqA1 LYS 206 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1jeqA1 LYS 206 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1jeqA1 LYS 206 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.84 1jeqA1 LYS 206 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1jeqA1 LYS 207 H 0.10 0.22 0.17 -0.55 8.42 8.36 1jeqA1 LYS 207 HA 0.07 0.13 0.72 -0.75 4.32 4.50 1jeqA1 LYS 207 HB2 0.19 0.14 -0.08 -0.04 1.87 2.09 1jeqA1 LYS 207 HB3 0.12 0.16 0.10 -0.04 1.79 2.13 1jeqA1 LYS 207 HG2 0.06 0.02 0.11 -0.04 1.46 1.61 1jeqA1 LYS 207 HG3 0.09 -0.05 0.15 -0.04 1.46 1.61 1jeqA1 LYS 207 HD2 0.08 0.21 0.24 -0.04 1.69 2.18 1jeqA1 LYS 207 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1jeqA1 LYS 207 HE2 0.04 0.03 0.05 -0.04 2.99 3.07 1jeqA1 LYS 207 HE3 0.07 -0.07 0.04 -0.04 2.99 2.98 1jeqA1 PRO 208 HA 0.03 -0.04 0.50 -0.51 4.44 4.42 1jeqA1 PRO 208 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 1jeqA1 PRO 208 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1jeqA1 PRO 208 HG2 0.04 0.02 0.15 -0.04 2.03 2.20 1jeqA1 PRO 208 HG3 0.03 0.05 0.11 -0.04 2.03 2.19 1jeqA1 PRO 208 HD2 0.05 0.12 0.27 -0.04 3.68 4.08 1jeqA1 PRO 208 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 1jeqA1 GLY 209 H 0.03 0.11 0.23 -0.55 8.43 8.26 1jeqA1 GLY 209 HA2 0.03 -0.01 0.37 -0.51 4.01 3.88 1jeqA1 GLY 209 HA3 0.03 0.18 0.78 -0.51 4.01 4.49 1jeqA1 GLY 210 H 0.06 0.73 -0.01 -0.55 8.43 8.67 1jeqA1 GLY 210 HA2 0.09 -0.02 0.29 -0.51 4.01 3.86 1jeqA1 GLY 210 HA3 0.08 0.15 0.86 -0.51 4.01 4.60 1jeqA1 PHE 211 H 0.20 0.21 -0.04 -0.55 8.34 8.15 1jeqA1 PHE 211 HA 0.07 0.08 0.50 -0.75 4.62 4.51 1jeqA1 PHE 211 HB2 0.08 0.15 -0.22 -0.04 3.15 3.12 1jeqA1 PHE 211 HB3 0.15 -0.04 0.00 -0.04 3.06 3.13 1jeqA1 PHE 211 HD2 0.08 0.06 -0.38 -0.04 7.28 7.00 1jeqA1 PHE 211 HE2 0.02 -0.08 -0.40 -0.04 7.38 6.88 1jeqA1 PHE 211 HZ -0.13 0.03 -0.19 -0.04 7.32 6.99 1jeqA1 ASP 212 H -0.10 0.17 -0.02 -0.55 8.40 7.91 1jeqA1 ASP 212 HA 0.10 0.12 0.64 -0.75 4.63 4.74 1jeqA1 ASP 212 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 1jeqA1 ASP 212 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.72 1jeqA1 ILE 213 H 0.14 0.28 0.22 -0.55 8.25 8.34 1jeqA1 ILE 213 HA 0.25 0.09 0.46 -0.75 4.18 4.22 1jeqA1 ILE 213 HB -0.03 0.02 0.11 -0.04 1.89 1.95 1jeqA1 ILE 213 HG12 -0.09 -0.04 -0.04 -0.04 1.49 1.28 1jeqA1 ILE 213 HG13 0.07 0.08 0.05 -0.04 1.21 1.37 1jeqA1 ILE 213 HG23 -0.14 0.00 -0.12 -0.04 0.93 0.62 1jeqA1 ILE 213 HD13 -0.84 0.04 -0.01 -0.04 0.88 0.03 1jeqA1 SER 214 H 0.04 0.09 -0.10 -0.55 8.46 7.94 1jeqA1 SER 214 HA 0.02 0.10 0.32 -0.75 4.49 4.17 1jeqA1 SER 214 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 1jeqA1 SER 214 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1jeqA1 LEU 215 H 0.04 0.22 -0.64 -0.55 8.37 7.44 1jeqA1 LEU 215 HA 0.03 0.14 0.54 -0.75 4.35 4.31 1jeqA1 LEU 215 HB2 0.01 0.15 -0.06 -0.04 1.64 1.70 1jeqA1 LEU 215 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1jeqA1 LEU 215 HG -0.01 -0.05 -0.06 -0.04 1.64 1.48 1jeqA1 LEU 215 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 1jeqA1 LEU 215 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1jeqA1 PHE 216 H 0.10 0.24 -0.14 -0.55 8.34 7.99 1jeqA1 PHE 216 HA -0.09 0.15 0.54 -0.75 4.62 4.46 1jeqA1 PHE 216 HB2 -0.13 0.09 -0.21 -0.04 3.15 2.86 1jeqA1 PHE 216 HB3 -0.23 0.10 0.10 -0.04 3.06 2.99 1jeqA1 PHE 216 HD2 -0.58 0.08 -0.03 -0.04 7.28 6.70 1jeqA1 PHE 216 HE2 -0.25 0.06 -0.07 -0.04 7.38 7.09 1jeqA1 PHE 216 HZ -0.08 -0.08 -0.12 -0.04 7.32 7.00 1jeqA1 TYR 217 H 0.05 0.25 0.17 -0.55 8.29 8.21 1jeqA1 TYR 217 HA -0.42 0.05 0.29 -0.75 4.56 3.73 1jeqA1 TYR 217 HB2 0.02 0.04 0.13 -0.04 3.06 3.21 1jeqA1 TYR 217 HB3 -0.09 0.01 0.08 -0.04 2.98 2.94 1jeqA1 TYR 217 HD2 0.07 0.05 0.01 -0.04 7.15 7.25 1jeqA1 TYR 217 HE2 0.18 0.08 -0.06 -0.04 6.85 7.01 1jeqA1 ARG 218 H -0.02 0.10 -0.71 -0.55 8.46 7.27 1jeqA1 ARG 218 HA -0.03 0.03 0.33 -0.75 4.34 3.91 1jeqA1 ARG 218 HB2 -0.01 -0.07 -0.06 -0.04 1.90 1.72 1jeqA1 ARG 218 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.72 1jeqA1 ARG 218 HG2 -0.03 0.06 -0.30 -0.04 1.67 1.36 1jeqA1 ARG 218 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.56 1jeqA1 ARG 218 HD2 0.00 -0.07 0.04 -0.04 3.22 3.15 1jeqA1 ARG 218 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.19 1jeqA1 ASP 219 H -0.14 0.40 -0.11 -0.55 8.40 8.00 1jeqA1 ASP 219 HA -0.08 0.17 0.59 -0.75 4.63 4.56 1jeqA1 ASP 219 HB2 -0.13 -0.00 0.08 -0.04 2.71 2.62 1jeqA1 ASP 219 HB3 -0.07 0.00 0.18 -0.04 2.70 2.77 1jeqA1 ILE 220 H -0.14 0.39 -0.70 -0.55 8.25 7.26 1jeqA1 ILE 220 HA -0.14 0.19 0.96 -0.75 4.18 4.44 1jeqA1 ILE 220 HB -0.30 -0.10 0.02 -0.04 1.89 1.47 1jeqA1 ILE 220 HG12 -0.28 0.10 -0.11 -0.04 1.49 1.16 1jeqA1 ILE 220 HG13 -0.62 0.01 -0.54 -0.04 1.21 0.01 1jeqA1 ILE 220 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 1jeqA1 ILE 220 HD13 -1.06 -0.06 -0.23 -0.04 0.88 -0.51 1jeqA1 ILE 221 H -0.04 0.44 0.19 -0.55 8.25 8.29 1jeqA1 ILE 221 HA -0.02 0.08 0.49 -0.75 4.18 3.98 1jeqA1 ILE 221 HB 0.01 0.04 0.14 -0.04 1.89 2.03 1jeqA1 ILE 221 HG12 -0.02 0.14 0.16 -0.04 1.49 1.73 1jeqA1 ILE 221 HG13 -0.01 0.04 -0.27 -0.04 1.21 0.93 1jeqA1 ILE 221 HG23 0.01 -0.01 0.04 -0.04 0.93 0.94 1jeqA1 ILE 221 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 1jeqA1 SER 222 H -0.05 0.40 0.33 -0.55 8.46 8.59 1jeqA1 SER 222 HA -0.13 0.17 0.83 -0.75 4.49 4.60 1jeqA1 SER 222 HB2 -0.04 0.00 0.16 -0.04 3.95 4.03 1jeqA1 SER 222 HB3 -0.34 0.03 0.04 -0.04 3.93 3.62 1jeqA1 ILE 223 H -0.08 0.32 0.09 -0.55 8.25 8.03 1jeqA1 ILE 223 HA -0.00 0.20 0.53 -0.75 4.18 4.15 1jeqA1 ILE 223 HB -0.00 -0.00 0.16 -0.04 1.89 2.00 1jeqA1 ILE 223 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.40 1jeqA1 ILE 223 HG13 -0.02 -0.02 0.06 -0.04 1.21 1.19 1jeqA1 ILE 223 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.62 1jeqA1 ILE 223 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 1jeqA1 VAL 231 HA 0.07 -0.09 0.19 -0.75 4.13 3.54 1jeqA1 VAL 231 HB 0.09 -0.06 0.08 -0.04 2.12 2.19 1jeqA1 VAL 231 HG13 0.05 -0.02 0.04 -0.04 0.97 1.00 1jeqA1 VAL 231 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1jeqA1 HIS 232 H 0.17 -0.02 0.08 -0.55 8.41 8.10 1jeqA1 HIS 232 HA 0.06 0.15 0.59 -0.75 4.63 4.68 1jeqA1 HIS 232 HB2 -0.00 -0.04 0.07 -0.04 3.26 3.25 1jeqA1 HIS 232 HB3 0.04 -0.02 0.03 -0.04 3.20 3.21 1jeqA1 HIS 232 HD2 -0.09 0.03 -0.00 -0.04 6.97 6.85 1jeqA1 HIS 232 HE1 -0.12 0.13 0.11 -0.04 7.75 7.84 1jeqA1 PHE 233 H -0.27 0.05 0.15 -0.55 8.34 7.72 1jeqA1 PHE 233 HA 0.03 0.18 0.48 -0.75 4.62 4.56 1jeqA1 PHE 233 HB2 0.07 -0.06 0.14 -0.04 3.15 3.25 1jeqA1 PHE 233 HB3 0.05 0.11 0.05 -0.04 3.06 3.23 1jeqA1 PHE 233 HD2 -0.09 -0.02 -0.07 -0.04 7.28 7.05 1jeqA1 PHE 233 HE2 -0.09 0.06 0.06 -0.04 7.38 7.37 1jeqA1 PHE 233 HZ -0.09 0.03 0.03 -0.04 7.32 7.26 1jeqA1 GLU 234 H 0.04 0.43 0.18 -0.55 8.60 8.70 1jeqA1 GLU 234 HA 0.14 0.05 0.51 -0.75 4.29 4.23 1jeqA1 GLU 234 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.04 1jeqA1 GLU 234 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.98 1jeqA1 GLU 234 HG2 0.00 0.05 -0.20 -0.04 2.34 2.15 1jeqA1 GLU 234 HG3 -0.02 0.13 0.13 -0.04 2.34 2.54 1jeqA1 GLU 235 H -0.04 0.04 0.10 -0.55 8.60 8.15 1jeqA1 GLU 235 HA -1.04 0.23 0.40 -0.75 4.29 3.13 1jeqA1 GLU 235 HB2 -0.23 0.04 -0.34 -0.04 2.09 1.52 1jeqA1 GLU 235 HB3 -0.09 0.02 -0.05 -0.04 1.99 1.83 1jeqA1 GLU 235 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1jeqA1 GLU 235 HG3 -0.06 -0.05 -0.25 -0.04 2.34 1.94 1jeqA1 SER 236 H -0.35 0.60 0.22 -0.55 8.46 8.39 1jeqA1 SER 236 HA -0.11 0.03 0.69 -0.75 4.49 4.35 1jeqA1 SER 236 HB2 -0.11 0.07 0.08 -0.04 3.95 3.95 1jeqA1 SER 236 HB3 -0.06 -0.10 -0.08 -0.04 3.93 3.65 1jeqA1 SER 237 H -0.06 0.07 0.21 -0.55 8.46 8.13 1jeqA1 SER 237 HA -0.03 0.17 0.90 -0.75 4.49 4.78 1jeqA1 SER 237 HB2 -0.02 0.03 0.08 -0.04 3.95 4.00 1jeqA1 SER 237 HB3 -0.03 0.04 -0.08 -0.04 3.93 3.82 1jeqA1 LYS 238 H -0.04 0.01 0.17 -0.55 8.42 8.00 1jeqA1 LYS 238 HA -0.03 0.28 1.00 -0.75 4.32 4.82 1jeqA1 LYS 238 HB2 -0.04 -0.10 0.11 -0.04 1.87 1.80 1jeqA1 LYS 238 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.76 1jeqA1 LYS 238 HG2 -0.03 0.10 -0.04 -0.04 1.46 1.45 1jeqA1 LYS 238 HG3 -0.03 -0.04 -0.17 -0.04 1.46 1.18 1jeqA1 LYS 238 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 1jeqA1 LYS 238 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 1jeqA1 LYS 238 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 1jeqA1 LYS 238 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1jeqA1 LEU 239 H -0.03 0.23 0.15 -0.55 8.37 8.17 1jeqA1 LEU 239 HA -0.03 0.11 0.36 -0.75 4.35 4.03 1jeqA1 LEU 239 HB2 -0.04 0.00 0.10 -0.04 1.64 1.67 1jeqA1 LEU 239 HB3 -0.04 0.02 0.10 -0.04 1.64 1.68 1jeqA1 LEU 239 HG -0.04 0.04 -0.14 -0.04 1.64 1.46 1jeqA1 LEU 239 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 1jeqA1 LEU 239 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 1jeqA1 GLU 240 H -0.04 0.04 -0.25 -0.55 8.60 7.80 1jeqA1 GLU 240 HA -0.05 0.16 0.35 -0.75 4.29 3.99 1jeqA1 GLU 240 HB2 -0.05 0.01 -0.05 -0.04 2.09 1.96 1jeqA1 GLU 240 HB3 -0.05 0.12 0.03 -0.04 1.99 2.04 1jeqA1 GLU 240 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 1jeqA1 GLU 240 HG3 -0.04 -0.16 0.05 -0.04 2.34 2.15 1jeqA1 ASP 241 H -0.05 0.08 -0.17 -0.55 8.40 7.71 1jeqA1 ASP 241 HA -0.07 0.15 0.57 -0.75 4.63 4.52 1jeqA1 ASP 241 HB2 -0.07 -0.05 0.08 -0.04 2.71 2.63 1jeqA1 ASP 241 HB3 -0.09 0.08 0.04 -0.04 2.70 2.69 1jeqA1 LEU 242 H -0.03 0.33 -0.21 -0.55 8.37 7.91 1jeqA1 LEU 242 HA -0.00 0.12 0.39 -0.75 4.35 4.10 1jeqA1 LEU 242 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1jeqA1 LEU 242 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1jeqA1 LEU 242 HG 0.16 0.03 -0.26 -0.04 1.64 1.53 1jeqA1 LEU 242 HD13 0.04 0.01 -0.03 -0.04 0.93 0.90 1jeqA1 LEU 242 HD23 0.16 -0.01 -0.23 -0.04 0.89 0.77 1jeqA1 LEU 243 H -0.01 0.51 -0.13 -0.55 8.37 8.18 1jeqA1 LEU 243 HA 0.02 0.06 0.43 -0.75 4.35 4.11 1jeqA1 LEU 243 HB2 -0.03 0.16 0.15 -0.04 1.64 1.89 1jeqA1 LEU 243 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.57 1jeqA1 LEU 243 HG -0.03 -0.03 0.02 -0.04 1.64 1.56 1jeqA1 LEU 243 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.82 1jeqA1 LEU 243 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.87 1jeqA1 ARG 244 H -0.03 0.30 -0.28 -0.55 8.46 7.89 1jeqA1 ARG 244 HA -0.03 0.05 0.35 -0.75 4.34 3.96 1jeqA1 ARG 244 HB2 -0.08 0.05 0.12 -0.04 1.90 1.96 1jeqA1 ARG 244 HB3 -0.08 -0.01 -0.01 -0.04 1.80 1.65 1jeqA1 ARG 244 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.58 1jeqA1 ARG 244 HG3 -0.06 0.29 0.17 -0.04 1.67 2.04 1jeqA1 ARG 244 HD2 -0.08 -0.11 -0.08 -0.04 3.22 2.92 1jeqA1 ARG 244 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.03 1jeqA1 LYS 245 H 0.00 0.35 -0.41 -0.55 8.42 7.81 1jeqA1 LYS 245 HA 0.22 0.05 0.42 -0.75 4.32 4.26 1jeqA1 LYS 245 HB2 0.08 0.08 0.14 -0.04 1.87 2.13 1jeqA1 LYS 245 HB3 0.35 -0.01 -0.01 -0.04 1.79 2.08 1jeqA1 LYS 245 HG2 -0.27 -0.02 -0.01 -0.04 1.46 1.12 1jeqA1 LYS 245 HG3 -0.11 0.07 0.05 -0.04 1.46 1.44 1jeqA1 LYS 245 HD2 -0.02 -0.12 -0.15 -0.04 1.69 1.36 1jeqA1 LYS 245 HD3 0.14 0.06 -0.03 -0.04 1.68 1.80 1jeqA1 LYS 245 HE2 -0.18 0.05 -0.01 -0.04 2.99 2.82 1jeqA1 LYS 245 HE3 -0.14 -0.13 -0.08 -0.04 2.99 2.60 1jeqA1 VAL 246 H 0.07 0.45 -0.15 -0.55 8.24 8.06 1jeqA1 VAL 246 HA 0.08 0.05 0.37 -0.75 4.13 3.88 1jeqA1 VAL 246 HB 0.08 0.01 0.18 -0.04 2.12 2.35 1jeqA1 VAL 246 HG13 0.19 -0.00 -0.12 -0.04 0.97 1.00 1jeqA1 VAL 246 HG23 0.19 0.10 -0.03 -0.04 0.95 1.16 1jeqA1 ARG 247 H 0.04 0.95 0.06 -0.55 8.46 8.95 1jeqA1 ARG 247 HA 0.03 -0.02 0.36 -0.75 4.34 3.95 1jeqA1 ARG 247 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 1jeqA1 ARG 247 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.71 1jeqA1 ARG 247 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.61 1jeqA1 ARG 247 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1jeqA1 ARG 247 HD2 -0.02 -0.05 -0.17 -0.04 3.22 2.94 1jeqA1 ARG 247 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1jeqA1 ALA 248 H 0.04 0.39 -0.45 -0.55 8.40 7.84 1jeqA1 ALA 248 HA -0.00 0.03 0.38 -0.75 4.34 3.99 1jeqA1 ALA 248 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 1jeqA1 LYS 249 H 0.02 0.44 -0.61 -0.55 8.42 7.72 1jeqA1 LYS 249 HA -0.06 0.20 0.80 -0.75 4.32 4.51 1jeqA1 LYS 249 HB2 -0.04 0.04 -0.01 -0.04 1.87 1.82 1jeqA1 LYS 249 HB3 -0.08 -0.09 0.07 -0.04 1.79 1.65 1jeqA1 LYS 249 HG2 -0.12 0.13 -0.00 -0.04 1.46 1.43 1jeqA1 LYS 249 HG3 -0.11 0.02 -0.31 -0.04 1.46 1.02 1jeqA1 LYS 249 HD2 -0.29 -0.07 -0.07 -0.04 1.69 1.22 1jeqA1 LYS 249 HD3 -0.17 -0.04 -0.01 -0.04 1.68 1.41 1jeqA1 LYS 249 HE2 -0.26 0.04 0.02 -0.04 2.99 2.75 1jeqA1 LYS 249 HE3 -0.68 -0.01 -0.00 -0.04 2.99 2.26 1jeqA1 GLU 250 H 0.02 0.29 0.13 -0.55 8.60 8.49 1jeqA1 GLU 250 HA 0.05 -0.00 0.36 -0.75 4.29 3.94 1jeqA1 GLU 250 HB2 0.09 -0.06 0.06 -0.04 2.09 2.14 1jeqA1 GLU 250 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.02 1jeqA1 GLU 250 HG2 0.01 0.24 0.12 -0.04 2.34 2.66 1jeqA1 GLU 250 HG3 0.00 0.03 -0.41 -0.04 2.34 1.93 1jeqA1 THR 251 H -0.04 0.14 -0.43 -0.55 8.28 7.40 1jeqA1 THR 251 HA -0.07 0.18 0.80 -0.75 4.39 4.54 1jeqA1 THR 251 HB -0.04 0.00 -0.13 -0.04 4.32 4.11 1jeqA1 THR 251 HG23 -0.05 0.03 -0.05 -0.04 1.22 1.11 1jeqA1 ARG 252 H -0.12 0.20 0.07 -0.55 8.46 8.06 1jeqA1 ARG 252 HA -0.19 0.17 0.87 -0.75 4.34 4.43 1jeqA1 ARG 252 HB2 -0.41 0.01 -0.01 -0.04 1.90 1.45 1jeqA1 ARG 252 HB3 -0.50 -0.00 0.02 -0.04 1.80 1.28 1jeqA1 ARG 252 HG2 -1.19 -0.01 -0.10 -0.04 1.67 0.33 1jeqA1 ARG 252 HG3 -0.38 0.11 -0.25 -0.04 1.67 1.12 1jeqA1 ARG 252 HD2 -0.20 -0.27 -0.37 -0.04 3.22 2.35 1jeqA1 ARG 252 HD3 -0.28 -0.02 -0.10 -0.04 3.22 2.78 1jeqA1 LYS 253 H -0.11 0.11 0.08 -0.55 8.42 7.94 1jeqA1 LYS 253 HA -0.03 0.01 0.28 -0.75 4.32 3.83 1jeqA1 LYS 253 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.89 1jeqA1 LYS 253 HB3 0.11 -0.03 -0.11 -0.04 1.79 1.72 1jeqA1 LYS 253 HG2 -0.22 0.03 0.02 -0.04 1.46 1.25 1jeqA1 LYS 253 HG3 -0.15 0.03 0.06 -0.04 1.46 1.36 1jeqA1 LYS 253 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.53 1jeqA1 LYS 253 HD3 -0.50 0.00 -0.04 -0.04 1.68 1.11 1jeqA1 LYS 253 HE2 -0.30 0.03 0.01 -0.04 2.99 2.70 1jeqA1 LYS 253 HE3 -0.11 0.00 0.01 -0.04 2.99 2.85 1jeqA1 ARG 254 H 0.16 0.16 0.06 -0.55 8.46 8.28 1jeqA1 ARG 254 HA 0.08 0.11 0.76 -0.75 4.34 4.54 1jeqA1 ARG 254 HB2 0.06 -0.05 0.14 -0.04 1.90 2.01 1jeqA1 ARG 254 HB3 0.04 0.04 0.04 -0.04 1.80 1.88 1jeqA1 ARG 254 HG2 0.03 0.05 -0.06 -0.04 1.67 1.65 1jeqA1 ARG 254 HG3 0.01 0.31 -0.16 -0.04 1.67 1.79 1jeqA1 ARG 254 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 1jeqA1 ARG 254 HD3 0.02 -0.01 0.00 -0.04 3.22 3.18 1jeqA1 ALA 255 H 0.04 0.12 0.03 -0.55 8.40 8.04 1jeqA1 ALA 255 HA -0.49 0.04 0.52 -0.75 4.34 3.65 1jeqA1 ALA 255 HB3 -0.35 0.01 0.07 -0.04 1.41 1.10 1jeqA1 LEU 256 H -0.18 1.04 0.61 -0.55 8.37 9.29 1jeqA1 LEU 256 HA 0.00 0.09 0.56 -0.75 4.35 4.24 1jeqA1 LEU 256 HB2 0.04 -0.12 0.09 -0.04 1.64 1.61 1jeqA1 LEU 256 HB3 0.01 -0.03 0.02 -0.04 1.64 1.61 1jeqA1 LEU 256 HG 0.04 -0.02 -0.05 -0.04 1.64 1.57 1jeqA1 LEU 256 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1jeqA1 LEU 256 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 1jeqA1 SER 257 H -0.13 0.25 0.17 -0.55 8.46 8.21 1jeqA1 SER 257 HA -0.03 0.13 0.32 -0.75 4.49 4.15 1jeqA1 SER 257 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1jeqA1 SER 257 HB3 0.00 0.26 -0.14 -0.04 3.93 4.02 1jeqA1 ARG 258 H -0.02 0.37 0.19 -0.55 8.46 8.45 1jeqA1 ARG 258 HA -0.02 0.26 1.02 -0.75 4.34 4.85 1jeqA1 ARG 258 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.93 1jeqA1 ARG 258 HB3 0.00 -0.02 0.04 -0.04 1.80 1.79 1jeqA1 ARG 258 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.58 1jeqA1 ARG 258 HG3 -0.04 -0.10 -0.66 -0.04 1.67 0.83 1jeqA1 ARG 258 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.13 1jeqA1 ARG 258 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1jeqA1 LEU 259 H 0.02 0.52 0.31 -0.55 8.37 8.67 1jeqA1 LEU 259 HA 0.00 0.25 0.95 -0.75 4.35 4.81 1jeqA1 LEU 259 HB2 0.04 -0.04 -0.16 -0.04 1.64 1.44 1jeqA1 LEU 259 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 1jeqA1 LEU 259 HG 0.02 -0.15 -0.48 -0.04 1.64 0.99 1jeqA1 LEU 259 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.78 1jeqA1 LEU 259 HD23 -0.03 0.08 0.02 -0.04 0.89 0.92 1jeqA1 LYS 260 H -0.00 0.27 0.13 -0.55 8.42 8.26 1jeqA1 LYS 260 HA 0.01 0.14 0.69 -0.75 4.32 4.41 1jeqA1 LYS 260 HB2 -0.00 0.07 0.18 -0.04 1.87 2.08 1jeqA1 LYS 260 HB3 0.00 0.02 -0.05 -0.04 1.79 1.72 1jeqA1 LYS 260 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 1jeqA1 LYS 260 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1jeqA1 LYS 260 HD2 -0.00 0.08 0.01 -0.04 1.69 1.73 1jeqA1 LYS 260 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1jeqA1 LYS 260 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 1jeqA1 LYS 260 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1jeqA1 LEU 261 H 0.02 0.81 0.30 -0.55 8.37 8.95 1jeqA1 LEU 261 HA -0.01 0.17 0.83 -0.75 4.35 4.58 1jeqA1 LEU 261 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.55 1jeqA1 LEU 261 HB3 0.01 -0.05 0.19 -0.04 1.64 1.75 1jeqA1 LEU 261 HG -0.08 0.09 -0.07 -0.04 1.64 1.54 1jeqA1 LEU 261 HD13 -0.13 -0.03 -0.12 -0.04 0.93 0.62 1jeqA1 LEU 261 HD23 -0.08 0.01 -0.34 -0.04 0.89 0.44 1jeqA1 LYS 262 H -0.01 0.28 -0.08 -0.55 8.42 8.05 1jeqA1 LYS 262 HA -0.00 0.07 0.69 -0.75 4.32 4.32 1jeqA1 LYS 262 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.76 1jeqA1 LYS 262 HB3 -0.00 0.27 -0.11 -0.04 1.79 1.90 1jeqA1 LYS 262 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 1jeqA1 LYS 262 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.23 1jeqA1 LYS 262 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1jeqA1 LYS 262 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.63 1jeqA1 LYS 262 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1jeqA1 LYS 262 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1jeqA1 LEU 263 H -0.00 0.75 0.40 -0.55 8.37 8.97 1jeqA1 LEU 263 HA -0.02 0.05 0.60 -0.75 4.35 4.23 1jeqA1 LEU 263 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1jeqA1 LEU 263 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 1jeqA1 LEU 263 HG 0.00 0.03 -0.04 -0.04 1.64 1.60 1jeqA1 LEU 263 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1jeqA1 LEU 263 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 1jeqA1 ASN 264 H 0.00 0.46 -0.04 -0.55 8.53 8.41 1jeqA1 ASN 264 HA 0.00 0.16 0.27 -0.75 4.76 4.44 1jeqA1 ASN 264 HB2 0.01 -0.04 0.16 -0.04 2.88 2.97 1jeqA1 ASN 264 HB3 0.01 0.22 -0.04 -0.04 2.79 2.94 1jeqA1 ASN 264 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 1jeqA1 ASN 264 HD22 0.01 0.12 -0.04 -0.04 7.74 7.79 1jeqA1 LYS 265 H 0.00 0.16 0.08 -0.55 8.42 8.11 1jeqA1 LYS 265 HA 0.00 0.10 0.30 -0.75 4.32 3.97 1jeqA1 LYS 265 HB2 0.00 -0.10 0.12 -0.04 1.87 1.85 1jeqA1 LYS 265 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1jeqA1 LYS 265 HG2 0.00 0.01 0.08 -0.04 1.46 1.52 1jeqA1 LYS 265 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1jeqA1 LYS 265 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1jeqA1 LYS 265 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1jeqA1 LYS 265 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1jeqA1 LYS 265 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1jeqA1 ASP 266 H 0.00 -0.05 -0.24 -0.55 8.40 7.57 1jeqA1 ASP 266 HA 0.00 0.25 0.80 -0.75 4.63 4.92 1jeqA1 ASP 266 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 1jeqA1 ASP 266 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 1jeqA1 ILE 267 H 0.01 0.01 -0.04 -0.55 8.25 7.68 1jeqA1 ILE 267 HA 0.01 0.05 0.40 -0.75 4.18 3.89 1jeqA1 ILE 267 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 1jeqA1 ILE 267 HG12 0.01 0.04 0.03 -0.04 1.49 1.53 1jeqA1 ILE 267 HG13 0.01 -0.11 0.07 -0.04 1.21 1.14 1jeqA1 ILE 267 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1jeqA1 ILE 267 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1jeqA1 VAL 268 H 0.01 0.21 0.36 -0.55 8.24 8.26 1jeqA1 VAL 268 HA 0.01 0.17 1.09 -0.75 4.13 4.64 1jeqA1 VAL 268 HB 0.01 -0.00 0.07 -0.04 2.12 2.16 1jeqA1 VAL 268 HG13 0.01 -0.04 -0.32 -0.04 0.97 0.58 1jeqA1 VAL 268 HG23 0.00 0.04 -0.27 -0.04 0.95 0.68 1jeqA1 ILE 269 H 0.02 0.55 0.21 -0.55 8.25 8.47 1jeqA1 ILE 269 HA 0.03 0.15 0.92 -0.75 4.18 4.52 1jeqA1 ILE 269 HB 0.06 -0.12 0.10 -0.04 1.89 1.89 1jeqA1 ILE 269 HG12 0.04 0.15 0.09 -0.04 1.49 1.73 1jeqA1 ILE 269 HG13 0.09 0.01 -0.46 -0.04 1.21 0.81 1jeqA1 ILE 269 HG23 0.03 0.03 -0.21 -0.04 0.93 0.75 1jeqA1 ILE 269 HD13 0.11 -0.01 -0.10 -0.04 0.88 0.84 1jeqA1 SER 270 H 0.03 0.11 0.20 -0.55 8.46 8.25 1jeqA1 SER 270 HA 0.03 0.36 0.94 -0.75 4.49 5.06 1jeqA1 SER 270 HB2 0.02 0.10 0.07 -0.04 3.95 4.10 1jeqA1 SER 270 HB3 0.02 0.00 0.07 -0.04 3.93 3.99 1jeqA1 VAL 271 H 0.04 0.62 0.40 -0.55 8.24 8.76 1jeqA1 VAL 271 HA 0.06 -0.01 1.04 -0.75 4.13 4.47 1jeqA1 VAL 271 HB 0.16 0.16 -0.01 -0.04 2.12 2.38 1jeqA1 VAL 271 HG13 0.19 -0.02 -0.33 -0.04 0.97 0.77 1jeqA1 VAL 271 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 1jeqA1 GLY 272 H 0.14 0.81 0.29 -0.55 8.43 9.13 1jeqA1 GLY 272 HA2 -0.07 0.23 1.11 -0.51 4.01 4.76 1jeqA1 GLY 272 HA3 -0.06 0.01 0.35 -0.51 4.01 3.80 1jeqA1 ILE 273 H -0.15 0.54 0.20 -0.55 8.25 8.28 1jeqA1 ILE 273 HA 0.06 0.30 0.99 -0.75 4.18 4.78 1jeqA1 ILE 273 HB 0.01 -0.08 0.05 -0.04 1.89 1.83 1jeqA1 ILE 273 HG12 0.04 -0.07 -0.29 -0.04 1.49 1.12 1jeqA1 ILE 273 HG13 0.14 0.04 -0.19 -0.04 1.21 1.16 1jeqA1 ILE 273 HG23 0.10 0.01 -0.17 -0.04 0.93 0.83 1jeqA1 ILE 273 HD13 0.07 0.02 -0.21 -0.04 0.88 0.73 1jeqA1 TYR 274 H 0.34 0.84 0.44 -0.55 8.29 9.36 1jeqA1 TYR 274 HA 0.10 0.11 1.14 -0.75 4.56 5.16 1jeqA1 TYR 274 HB2 0.28 -0.02 0.04 -0.04 3.06 3.32 1jeqA1 TYR 274 HB3 0.11 0.08 -0.02 -0.04 2.98 3.10 1jeqA1 TYR 274 HD2 0.15 0.19 -0.20 -0.04 7.15 7.25 1jeqA1 TYR 274 HE2 0.11 -0.03 -0.14 -0.04 6.85 6.76 1jeqA1 ASN 275 H 0.17 0.30 0.10 -0.55 8.53 8.55 1jeqA1 ASN 275 HA 0.15 0.15 1.00 -0.75 4.76 5.31 1jeqA1 ASN 275 HB2 0.09 0.17 0.08 -0.04 2.88 3.18 1jeqA1 ASN 275 HB3 0.10 -0.02 0.01 -0.04 2.79 2.84 1jeqA1 ASN 275 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 1jeqA1 ASN 275 HD22 0.06 0.04 0.00 -0.04 7.74 7.80 1jeqA1 LEU 276 H 0.13 0.19 -0.00 -0.55 8.37 8.14 1jeqA1 LEU 276 HA 0.03 0.10 0.42 -0.75 4.35 4.15 1jeqA1 LEU 276 HB2 0.03 0.01 -0.01 -0.04 1.64 1.63 1jeqA1 LEU 276 HB3 -0.04 0.02 0.03 -0.04 1.64 1.60 1jeqA1 LEU 276 HG 0.10 -0.03 -0.10 -0.04 1.64 1.56 1jeqA1 LEU 276 HD13 -0.43 0.01 -0.07 -0.04 0.93 0.40 1jeqA1 LEU 276 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 1jeqA1 VAL 277 H 0.08 0.16 -0.13 -0.55 8.24 7.80 1jeqA1 VAL 277 HA 0.04 0.20 0.91 -0.75 4.13 4.52 1jeqA1 VAL 277 HB 0.05 -0.04 0.01 -0.04 2.12 2.11 1jeqA1 VAL 277 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1jeqA1 VAL 277 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 1jeqA1 GLN 278 H 0.04 0.17 -0.05 -0.55 8.47 8.08 1jeqA1 GLN 278 HA 0.04 0.05 0.58 -0.75 4.36 4.28 1jeqA1 GLN 278 HB2 0.04 0.14 -0.34 -0.04 2.15 1.95 1jeqA1 GLN 278 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 1jeqA1 GLN 278 HG2 0.03 -0.00 -0.05 -0.04 2.40 2.34 1jeqA1 GLN 278 HG3 0.03 0.09 -0.22 -0.04 2.39 2.24 1jeqA1 GLN 278 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 1jeqA1 GLN 278 HE22 0.02 0.10 -0.06 -0.04 7.69 7.71 1jeqA1 LYS 279 H 0.03 0.11 0.04 -0.55 8.42 8.05 1jeqA1 LYS 279 HA 0.03 -0.06 0.36 -0.75 4.32 3.89 1jeqA1 LYS 279 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1jeqA1 LYS 279 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 1jeqA1 LYS 279 HG2 0.02 0.09 -0.30 -0.04 1.46 1.23 1jeqA1 LYS 279 HG3 0.02 -0.04 0.00 -0.04 1.46 1.41 1jeqA1 LYS 279 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1jeqA1 LYS 279 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1jeqA1 LYS 279 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1jeqA1 LYS 279 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1jeqA1 ALA 280 H 0.03 0.01 0.21 -0.55 8.40 8.10 1jeqA1 ALA 280 HA 0.04 0.14 0.64 -0.75 4.34 4.40 1jeqA1 ALA 280 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 1jeqA1 LEU 281 H 0.04 0.20 0.17 -0.55 8.37 8.24 1jeqA1 LEU 281 HA 0.02 0.09 0.79 -0.75 4.35 4.50 1jeqA1 LEU 281 HB2 0.03 0.04 0.00 -0.04 1.64 1.67 1jeqA1 LEU 281 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 1jeqA1 LEU 281 HG 0.02 0.13 -0.15 -0.04 1.64 1.60 1jeqA1 LEU 281 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1jeqA1 LEU 281 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1jeqA1 LYS 282 H -0.02 0.08 0.09 -0.55 8.42 8.02 1jeqA1 LYS 282 HA -0.03 0.10 0.57 -0.75 4.32 4.20 1jeqA1 LYS 282 HB2 -0.13 -0.11 0.09 -0.04 1.87 1.68 1jeqA1 LYS 282 HB3 -0.13 -0.03 0.17 -0.04 1.79 1.75 1jeqA1 LYS 282 HG2 -0.51 0.21 -0.11 -0.04 1.46 1.01 1jeqA1 LYS 282 HG3 -0.84 -0.02 0.02 -0.04 1.46 0.58 1jeqA1 LYS 282 HD2 -0.24 -0.10 -0.03 -0.04 1.69 1.28 1jeqA1 LYS 282 HD3 -0.21 -0.01 -0.00 -0.04 1.68 1.41 1jeqA1 LYS 282 HE2 -0.39 0.07 -0.02 -0.04 2.99 2.60 1jeqA1 LYS 282 HE3 -0.75 -0.03 -0.01 -0.04 2.99 2.17 1jeqA1 PRO 283 HA 0.04 0.04 0.37 -0.51 4.44 4.38 1jeqA1 PRO 283 HB2 0.09 0.09 0.02 -0.04 2.28 2.44 1jeqA1 PRO 283 HB3 0.13 0.06 0.12 -0.04 2.02 2.29 1jeqA1 PRO 283 HG2 0.08 -0.06 0.04 -0.04 2.03 2.04 1jeqA1 PRO 283 HG3 0.40 0.08 0.10 -0.04 2.03 2.57 1jeqA1 PRO 283 HD2 0.01 -0.09 0.27 -0.04 3.68 3.82 1jeqA1 PRO 283 HD3 0.32 0.33 0.32 -0.04 3.65 4.58 1jeqA1 PRO 284 HA -0.02 0.08 0.58 -0.51 4.44 4.56 1jeqA1 PRO 284 HB2 0.00 0.08 0.08 -0.04 2.28 2.40 1jeqA1 PRO 284 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.06 1jeqA1 PRO 284 HG2 0.02 0.06 0.01 -0.04 2.03 2.07 1jeqA1 PRO 284 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 1jeqA1 PRO 284 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 1jeqA1 PRO 284 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 1jeqA1 PRO 285 HA 0.03 0.08 0.46 -0.51 4.44 4.50 1jeqA1 PRO 285 HB2 0.01 0.06 0.03 -0.04 2.28 2.35 1jeqA1 PRO 285 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 1jeqA1 PRO 285 HG2 0.01 0.01 -0.03 -0.04 2.03 1.97 1jeqA1 PRO 285 HG3 0.00 -0.01 0.04 -0.04 2.03 2.03 1jeqA1 PRO 285 HD2 -0.01 0.05 0.21 -0.04 3.68 3.90 1jeqA1 PRO 285 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1jeqA1 ILE 286 H 0.02 0.15 0.17 -0.55 8.25 8.04 1jeqA1 ILE 286 HA 0.02 0.20 0.89 -0.75 4.18 4.53 1jeqA1 ILE 286 HB 0.03 -0.02 -0.02 -0.04 1.89 1.83 1jeqA1 ILE 286 HG12 0.03 0.08 -0.13 -0.04 1.49 1.43 1jeqA1 ILE 286 HG13 0.03 0.01 -0.15 -0.04 1.21 1.07 1jeqA1 ILE 286 HG23 0.03 0.04 0.07 -0.04 0.93 1.02 1jeqA1 ILE 286 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.85 1jeqA1 LYS 287 H 0.02 0.17 0.15 -0.55 8.42 8.21 1jeqA1 LYS 287 HA 0.02 0.11 0.77 -0.75 4.32 4.47 1jeqA1 LYS 287 HB2 0.03 0.05 0.14 -0.04 1.87 2.04 1jeqA1 LYS 287 HB3 0.03 0.00 -0.01 -0.04 1.79 1.77 1jeqA1 LYS 287 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1jeqA1 LYS 287 HG3 0.02 -0.00 -0.16 -0.04 1.46 1.27 1jeqA1 LYS 287 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1jeqA1 LYS 287 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1jeqA1 LYS 287 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jeqA1 LYS 287 HE3 0.01 0.03 -0.06 -0.04 2.99 2.94 1jeqA1 LEU 288 H 0.03 0.17 0.15 -0.55 8.37 8.18 1jeqA1 LEU 288 HA 0.07 0.50 0.82 -0.75 4.35 4.98 1jeqA1 LEU 288 HB2 0.03 -0.04 -0.15 -0.04 1.64 1.44 1jeqA1 LEU 288 HB3 0.06 -0.12 -0.34 -0.04 1.64 1.19 1jeqA1 LEU 288 HG 0.03 -0.02 -0.64 -0.04 1.64 0.96 1jeqA1 LEU 288 HD13 0.02 0.01 -0.15 -0.04 0.93 0.78 1jeqA1 LEU 288 HD23 0.04 0.08 -0.52 -0.04 0.89 0.45 1jeqA1 TYR 289 H 0.18 0.49 0.15 -0.55 8.29 8.55 1jeqA1 TYR 289 HA 0.01 0.10 0.52 -0.75 4.56 4.44 1jeqA1 TYR 289 HB2 0.01 0.20 0.14 -0.04 3.06 3.36 1jeqA1 TYR 289 HB3 0.01 -0.16 0.25 -0.04 2.98 3.04 1jeqA1 TYR 289 HD2 0.01 -0.06 0.07 -0.04 7.15 7.13 1jeqA1 TYR 289 HE2 0.01 0.04 0.01 -0.04 6.85 6.87 1jeqA1 ARG 290 H -0.11 0.33 0.28 -0.55 8.46 8.41 1jeqA1 ARG 290 HA -0.05 0.08 0.26 -0.75 4.34 3.87 1jeqA1 ARG 290 HB2 -0.08 0.05 0.15 -0.04 1.90 1.98 1jeqA1 ARG 290 HB3 -0.20 -0.06 0.13 -0.04 1.80 1.63 1jeqA1 ARG 290 HG2 -0.14 -0.01 -0.31 -0.04 1.67 1.17 1jeqA1 ARG 290 HG3 -0.07 0.03 -0.04 -0.04 1.67 1.55 1jeqA1 ARG 290 HD2 -0.09 -0.02 0.00 -0.04 3.22 3.07 1jeqA1 ARG 290 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 1jeqA1 GLU 291 H -0.47 -0.03 -0.46 -0.55 8.60 7.09 1jeqA1 GLU 291 HA -0.06 0.16 0.70 -0.75 4.29 4.33 1jeqA1 GLU 291 HB2 -0.20 -0.06 0.09 -0.04 2.09 1.89 1jeqA1 GLU 291 HB3 0.03 0.04 0.01 -0.04 1.99 2.02 1jeqA1 GLU 291 HG2 -0.07 0.04 0.01 -0.04 2.34 2.28 1jeqA1 GLU 291 HG3 -0.23 -0.07 -0.05 -0.04 2.34 1.95 1jeqA1 THR 292 H 0.25 0.19 0.15 -0.55 8.28 8.32 1jeqA1 THR 292 HA 0.08 0.25 0.89 -0.75 4.39 4.86 1jeqA1 THR 292 HB 0.09 0.04 0.13 -0.04 4.32 4.54 1jeqA1 THR 292 HG23 0.17 -0.01 -0.05 -0.04 1.22 1.28 1jeqA1 ASN 293 H 0.07 0.34 -0.29 -0.55 8.53 8.10 1jeqA1 ASN 293 HA 0.05 -0.07 0.02 -0.75 4.76 4.01 1jeqA1 ASN 293 HB2 0.04 0.11 -0.19 -0.04 2.88 2.80 1jeqA1 ASN 293 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 1jeqA1 ASN 293 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1jeqA1 ASN 293 HD22 0.02 0.01 -0.19 -0.04 7.74 7.54 1jeqA1 GLU 294 H 0.13 -0.09 -0.18 -0.55 8.60 7.91 1jeqA1 GLU 294 HA 0.05 0.29 0.89 -0.75 4.29 4.77 1jeqA1 GLU 294 HB2 0.05 0.10 -0.04 -0.04 2.09 2.16 1jeqA1 GLU 294 HB3 0.08 -0.19 0.05 -0.04 1.99 1.89 1jeqA1 GLU 294 HG2 0.02 0.33 -0.20 -0.04 2.34 2.44 1jeqA1 GLU 294 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 1jeqA1 PRO 295 HA 0.04 0.18 0.45 -0.51 4.44 4.60 1jeqA1 PRO 295 HB2 0.02 -0.03 0.03 -0.04 2.28 2.25 1jeqA1 PRO 295 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1jeqA1 PRO 295 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1jeqA1 PRO 295 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 1jeqA1 PRO 295 HD2 0.03 0.07 0.22 -0.04 3.68 3.95 1jeqA1 PRO 295 HD3 0.04 0.25 0.27 -0.04 3.65 4.16 1jeqA1 VAL 296 H 0.03 0.28 0.20 -0.55 8.24 8.19 1jeqA1 VAL 296 HA 0.02 0.11 0.96 -0.75 4.13 4.47 1jeqA1 VAL 296 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 1jeqA1 VAL 296 HG13 0.04 0.04 -0.10 -0.04 0.97 0.91 1jeqA1 VAL 296 HG23 0.08 0.03 -0.25 -0.04 0.95 0.77 1jeqA1 LYS 297 H 0.01 0.10 0.09 -0.55 8.42 8.07 1jeqA1 LYS 297 HA 0.01 0.09 0.44 -0.75 4.32 4.11 1jeqA1 LYS 297 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1jeqA1 LYS 297 HB3 0.01 -0.03 0.06 -0.04 1.79 1.78 1jeqA1 LYS 297 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.36 1jeqA1 LYS 297 HG3 0.01 -0.02 -0.29 -0.04 1.46 1.12 1jeqA1 LYS 297 HD2 0.01 -0.10 0.13 -0.04 1.69 1.69 1jeqA1 LYS 297 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1jeqA1 LYS 297 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1jeqA1 LYS 297 HE3 0.01 0.11 -0.08 -0.04 2.99 2.99 1jeqA1 THR 298 H 0.01 0.18 0.12 -0.55 8.28 8.05 1jeqA1 THR 298 HA 0.01 0.18 1.06 -0.75 4.39 4.89 1jeqA1 THR 298 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 1jeqA1 THR 298 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 1jeqA1 LYS 299 H 0.01 0.15 0.08 -0.55 8.42 8.11 1jeqA1 LYS 299 HA 0.01 0.14 0.69 -0.75 4.32 4.40 1jeqA1 LYS 299 HB2 0.02 -0.00 0.05 -0.04 1.87 1.89 1jeqA1 LYS 299 HB3 0.01 0.00 -0.02 -0.04 1.79 1.75 1jeqA1 LYS 299 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1jeqA1 LYS 299 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.32 1jeqA1 LYS 299 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1jeqA1 LYS 299 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1jeqA1 LYS 299 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1jeqA1 LYS 299 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1jeqA1 THR 300 H 0.00 0.21 0.12 -0.55 8.28 8.06 1jeqA1 THR 300 HA -0.02 0.17 0.88 -0.75 4.39 4.66 1jeqA1 THR 300 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1jeqA1 THR 300 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.94 1jeqA1 ARG 301 H -0.03 0.23 0.06 -0.55 8.46 8.17 1jeqA1 ARG 301 HA -0.01 0.20 1.08 -0.75 4.34 4.85 1jeqA1 ARG 301 HB2 0.08 -0.02 0.07 -0.04 1.90 1.99 1jeqA1 ARG 301 HB3 0.12 0.07 -0.06 -0.04 1.80 1.89 1jeqA1 ARG 301 HG2 0.04 0.07 -0.05 -0.04 1.67 1.69 1jeqA1 ARG 301 HG3 0.04 -0.08 -0.25 -0.04 1.67 1.33 1jeqA1 ARG 301 HD2 0.10 -0.00 -0.05 -0.04 3.22 3.23 1jeqA1 ARG 301 HD3 0.08 0.01 -0.03 -0.04 3.22 3.25 1jeqA1 THR 302 H -0.06 0.20 0.17 -0.55 8.28 8.04 1jeqA1 THR 302 HA -0.38 0.15 0.71 -0.75 4.39 4.11 1jeqA1 THR 302 HB -0.06 0.02 0.05 -0.04 4.32 4.29 1jeqA1 THR 302 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 1jeqA1 PHE 303 H -0.39 0.30 0.18 -0.55 8.34 7.88 1jeqA1 PHE 303 HA 0.00 -0.04 0.61 -0.75 4.62 4.44 1jeqA1 PHE 303 HB2 0.00 0.17 -0.38 -0.04 3.15 2.90 1jeqA1 PHE 303 HB3 0.00 0.00 -0.21 -0.04 3.06 2.81 1jeqA1 PHE 303 HD2 0.00 -0.04 -0.49 -0.04 7.28 6.71 1jeqA1 PHE 303 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.23 1jeqA1 PHE 303 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1jeqA1 ASN 304 H 0.17 0.61 0.15 -0.55 8.53 8.91 1jeqA1 ASN 304 HA 0.11 0.09 0.65 -0.75 4.76 4.85 1jeqA1 ASN 304 HB2 0.06 0.11 0.09 -0.04 2.88 3.10 1jeqA1 ASN 304 HB3 0.06 -0.08 0.12 -0.04 2.79 2.85 1jeqA1 ASN 304 HD21 0.03 0.02 0.04 -0.04 7.03 7.07 1jeqA1 ASN 304 HD22 0.03 0.11 0.04 -0.04 7.74 7.88 1jeqA1 THR 305 H 0.12 0.18 0.20 -0.55 8.28 8.23 1jeqA1 THR 305 HA 0.12 0.15 0.39 -0.75 4.39 4.30 1jeqA1 THR 305 HB 0.06 -0.06 0.14 -0.04 4.32 4.43 1jeqA1 THR 305 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 1jeqA1 SER 306 H 0.04 0.04 -0.06 -0.55 8.46 7.93 1jeqA1 SER 306 HA 0.00 0.18 0.52 -0.75 4.49 4.44 1jeqA1 SER 306 HB2 0.01 0.06 0.02 -0.04 3.95 3.99 1jeqA1 SER 306 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1jeqA1 THR 307 H 0.01 0.02 -0.19 -0.55 8.28 7.57 1jeqA1 THR 307 HA -0.01 0.27 0.84 -0.75 4.39 4.74 1jeqA1 THR 307 HB -0.00 0.05 0.16 -0.04 4.32 4.49 1jeqA1 THR 307 HG23 0.01 0.00 -0.05 -0.04 1.22 1.13 1jeqA1 GLY 308 H -0.04 0.18 -0.50 -0.55 8.43 7.52 1jeqA1 GLY 308 HA2 -0.23 0.08 0.24 -0.51 4.01 3.60 1jeqA1 GLY 308 HA3 -0.13 0.01 0.25 -0.51 4.01 3.63 1jeqA1 GLY 309 H -0.01 -0.16 -0.94 -0.55 8.43 6.77 1jeqA1 GLY 309 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 1jeqA1 GLY 309 HA3 0.01 -0.01 0.22 -0.51 4.01 3.73 1jeqA1 LEU 310 H 0.04 0.13 0.18 -0.55 8.37 8.17 1jeqA1 LEU 310 HA 0.20 0.13 0.58 -0.75 4.35 4.50 1jeqA1 LEU 310 HB2 0.07 0.01 0.13 -0.04 1.64 1.82 1jeqA1 LEU 310 HB3 0.05 -0.05 0.13 -0.04 1.64 1.73 1jeqA1 LEU 310 HG 0.06 0.06 -0.10 -0.04 1.64 1.62 1jeqA1 LEU 310 HD13 0.14 0.08 0.07 -0.04 0.93 1.18 1jeqA1 LEU 310 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1jeqA1 LEU 311 H 0.10 0.48 0.27 -0.55 8.37 8.67 1jeqA1 LEU 311 HA 0.04 0.06 0.65 -0.75 4.35 4.35 1jeqA1 LEU 311 HB2 0.02 0.00 -0.15 -0.04 1.64 1.47 1jeqA1 LEU 311 HB3 0.02 0.05 -0.16 -0.04 1.64 1.51 1jeqA1 LEU 311 HG 0.09 -0.11 -0.09 -0.04 1.64 1.49 1jeqA1 LEU 311 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.67 1jeqA1 LEU 311 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 1jeqA1 LEU 312 H 0.02 0.11 0.20 -0.55 8.37 8.15 1jeqA1 LEU 312 HA 0.01 0.26 0.79 -0.75 4.35 4.65 1jeqA1 LEU 312 HB2 0.01 -0.08 0.10 -0.04 1.64 1.63 1jeqA1 LEU 312 HB3 0.01 0.01 0.10 -0.04 1.64 1.72 1jeqA1 LEU 312 HG 0.02 0.07 -0.03 -0.04 1.64 1.65 1jeqA1 LEU 312 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1jeqA1 LEU 312 HD23 0.01 0.03 -0.05 -0.04 0.89 0.85 1jeqA1 PRO 313 HA 0.00 0.10 0.38 -0.51 4.44 4.41 1jeqA1 PRO 313 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1jeqA1 PRO 313 HB3 0.00 0.07 0.14 -0.04 2.02 2.20 1jeqA1 PRO 313 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1jeqA1 PRO 313 HG3 0.00 0.09 0.09 -0.04 2.03 2.18 1jeqA1 PRO 313 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 1jeqA1 PRO 313 HD3 0.00 0.20 0.21 -0.04 3.65 4.03 1jeqA1 SER 314 H 0.01 0.05 -0.50 -0.55 8.46 7.47 1jeqA1 SER 314 HA 0.00 0.21 0.84 -0.75 4.49 4.78 1jeqA1 SER 314 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 1jeqA1 SER 314 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1jeqA1 ASP 315 H 0.01 0.76 -0.08 -0.55 8.40 8.54 1jeqA1 ASP 315 HA 0.01 0.16 0.79 -0.75 4.63 4.84 1jeqA1 ASP 315 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 1jeqA1 ASP 315 HB3 0.02 -0.02 0.18 -0.04 2.70 2.83 1jeqA1 THR 316 H 0.01 0.27 -0.32 -0.55 8.28 7.69 1jeqA1 THR 316 HA 0.01 0.10 0.72 -0.75 4.39 4.46 1jeqA1 THR 316 HB -0.00 0.09 -0.01 -0.04 4.32 4.35 1jeqA1 THR 316 HG23 0.00 -0.02 -0.26 -0.04 1.22 0.90 1jeqA1 LYS 317 H 0.00 0.16 0.12 -0.55 8.42 8.15 1jeqA1 LYS 317 HA 0.00 0.10 0.84 -0.75 4.32 4.51 1jeqA1 LYS 317 HB2 0.00 -0.00 -0.05 -0.04 1.87 1.79 1jeqA1 LYS 317 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 1jeqA1 LYS 317 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.30 1jeqA1 LYS 317 HG3 0.00 -0.04 -0.30 -0.04 1.46 1.08 1jeqA1 LYS 317 HD2 0.00 0.00 -0.10 -0.04 1.69 1.56 1jeqA1 LYS 317 HD3 0.00 -0.00 -0.12 -0.04 1.68 1.52 1jeqA1 LYS 317 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 1jeqA1 LYS 317 HE3 0.00 0.02 -0.10 -0.04 2.99 2.88 1jeqA1 ARG 318 H 0.01 0.65 0.31 -0.55 8.46 8.87 1jeqA1 ARG 318 HA 0.00 0.15 0.90 -0.75 4.34 4.64 1jeqA1 ARG 318 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 1jeqA1 ARG 318 HB3 0.01 0.05 0.01 -0.04 1.80 1.84 1jeqA1 ARG 318 HG2 0.00 -0.11 -0.15 -0.04 1.67 1.37 1jeqA1 ARG 318 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.55 1jeqA1 ARG 318 HD2 0.00 0.04 0.00 -0.04 3.22 3.23 1jeqA1 ARG 318 HD3 0.00 0.07 -0.06 -0.04 3.22 3.19 1jeqA1 SER 319 H 0.00 0.22 0.24 -0.55 8.46 8.38 1jeqA1 SER 319 HA 0.02 0.51 1.14 -0.75 4.49 5.40 1jeqA1 SER 319 HB2 0.01 -0.00 -0.15 -0.04 3.95 3.76 1jeqA1 SER 319 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1jeqA1 GLN 320 H 0.03 0.45 0.36 -0.55 8.47 8.76 1jeqA1 GLN 320 HA -0.06 0.09 0.61 -0.75 4.36 4.25 1jeqA1 GLN 320 HB2 0.16 -0.02 0.02 -0.04 2.15 2.27 1jeqA1 GLN 320 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1jeqA1 GLN 320 HG2 -0.00 0.08 0.13 -0.04 2.40 2.57 1jeqA1 GLN 320 HG3 0.05 -0.04 -0.34 -0.04 2.39 2.01 1jeqA1 GLN 320 HE21 0.07 0.02 -0.02 -0.04 6.97 7.00 1jeqA1 GLN 320 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1jeqA1 ILE 321 H -0.23 0.24 0.20 -0.55 8.25 7.91 1jeqA1 ILE 321 HA 0.03 0.37 1.18 -0.75 4.18 5.02 1jeqA1 ILE 321 HB -0.10 -0.02 0.04 -0.04 1.89 1.78 1jeqA1 ILE 321 HG12 -0.00 0.01 -0.16 -0.04 1.49 1.29 1jeqA1 ILE 321 HG13 -0.04 -0.11 -0.32 -0.04 1.21 0.70 1jeqA1 ILE 321 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 1jeqA1 ILE 321 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 1jeqA1 TYR 322 H 0.16 0.63 0.13 -0.55 8.29 8.67 1jeqA1 TYR 322 HA -0.00 0.14 0.85 -0.75 4.56 4.79 1jeqA1 TYR 322 HB2 -0.00 -0.01 0.15 -0.04 3.06 3.16 1jeqA1 TYR 322 HB3 -0.00 -0.00 0.05 -0.04 2.98 2.99 1jeqA1 TYR 322 HD2 -0.00 0.01 -0.15 -0.04 7.15 6.97 1jeqA1 TYR 322 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.69 1jeqA1 GLY 323 H 0.01 0.20 0.03 -0.55 8.43 8.12 1jeqA1 GLY 323 HA2 0.02 0.05 0.33 -0.51 4.01 3.91 1jeqA1 GLY 323 HA3 0.05 0.08 0.57 -0.51 4.01 4.19 1jeqA1 SER 324 H 0.03 0.20 0.12 -0.55 8.46 8.27 1jeqA1 SER 324 HA 0.02 0.17 0.75 -0.75 4.49 4.67 1jeqA1 SER 324 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 1jeqA1 SER 324 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 1jeqA1 ARG 325 H 0.05 0.18 -0.71 -0.55 8.46 7.43 1jeqA1 ARG 325 HA 0.04 0.13 0.79 -0.75 4.34 4.55 1jeqA1 ARG 325 HB2 0.05 -0.01 -0.17 -0.04 1.90 1.72 1jeqA1 ARG 325 HB3 0.10 0.03 0.12 -0.04 1.80 2.01 1jeqA1 ARG 325 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1jeqA1 ARG 325 HG3 0.05 0.03 -0.20 -0.04 1.67 1.51 1jeqA1 ARG 325 HD2 0.02 -0.02 0.14 -0.04 3.22 3.32 1jeqA1 ARG 325 HD3 0.02 0.03 0.07 -0.04 3.22 3.30 1jeqA1 GLN 326 H 0.03 0.18 0.11 -0.55 8.47 8.24 1jeqA1 GLN 326 HA 0.05 0.24 1.03 -0.75 4.36 4.93 1jeqA1 GLN 326 HB2 0.02 -0.03 -0.03 -0.04 2.15 2.07 1jeqA1 GLN 326 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 1jeqA1 GLN 326 HG2 0.02 0.06 -0.21 -0.04 2.40 2.23 1jeqA1 GLN 326 HG3 0.01 -0.01 -0.07 -0.04 2.39 2.29 1jeqA1 GLN 326 HE21 0.01 -0.01 -0.07 -0.04 6.97 6.86 1jeqA1 GLN 326 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1jeqA1 ILE 327 H 0.07 0.70 0.39 -0.55 8.25 8.87 1jeqA1 ILE 327 HA 0.04 0.14 1.03 -0.75 4.18 4.63 1jeqA1 ILE 327 HB 0.12 0.00 0.09 -0.04 1.89 2.05 1jeqA1 ILE 327 HG12 0.03 0.05 -0.20 -0.04 1.49 1.33 1jeqA1 ILE 327 HG13 0.12 -0.06 -0.50 -0.04 1.21 0.72 1jeqA1 ILE 327 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 1jeqA1 ILE 327 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 1jeqA1 ILE 328 H 0.02 0.18 0.16 -0.55 8.25 8.05 1jeqA1 ILE 328 HA 0.02 0.56 1.19 -0.75 4.18 5.20 1jeqA1 ILE 328 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 1jeqA1 ILE 328 HG12 0.02 -0.05 -0.23 -0.04 1.49 1.18 1jeqA1 ILE 328 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.08 1jeqA1 ILE 328 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 1jeqA1 ILE 328 HD13 0.01 0.04 -0.21 -0.04 0.88 0.68 1jeqA1 LEU 329 H 0.01 0.54 0.31 -0.55 8.37 8.69 1jeqA1 LEU 329 HA 0.00 0.16 0.91 -0.75 4.35 4.67 1jeqA1 LEU 329 HB2 0.01 0.00 -0.03 -0.04 1.64 1.58 1jeqA1 LEU 329 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 1jeqA1 LEU 329 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 1jeqA1 LEU 329 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 1jeqA1 LEU 329 HD23 0.01 0.05 -0.32 -0.04 0.89 0.59 1jeqA1 GLU 330 H 0.00 0.14 0.17 -0.55 8.60 8.36 1jeqA1 GLU 330 HA 0.00 0.15 0.60 -0.75 4.29 4.29 1jeqA1 GLU 330 HB2 -0.00 -0.10 0.09 -0.04 2.09 2.03 1jeqA1 GLU 330 HB3 -0.00 0.01 0.19 -0.04 1.99 2.15 1jeqA1 GLU 330 HG2 -0.00 0.01 0.11 -0.04 2.34 2.42 1jeqA1 GLU 330 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 1jeqA1 LYS 331 H 0.00 0.27 0.24 -0.55 8.42 8.39 1jeqA1 LYS 331 HA 0.00 0.13 0.44 -0.75 4.32 4.14 1jeqA1 LYS 331 HB2 0.00 0.11 0.16 -0.04 1.87 2.09 1jeqA1 LYS 331 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1jeqA1 LYS 331 HG2 0.00 -0.03 -0.14 -0.04 1.46 1.26 1jeqA1 LYS 331 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1jeqA1 LYS 331 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 1jeqA1 LYS 331 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1jeqA1 LYS 331 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1jeqA1 LYS 331 HE3 0.00 0.03 -0.01 -0.04 2.99 2.96 1jeqA1 GLU 332 H -0.00 0.09 -0.09 -0.55 8.60 8.06 1jeqA1 GLU 332 HA -0.00 0.12 0.33 -0.75 4.29 3.98 1jeqA1 GLU 332 HB2 -0.00 -0.02 -0.02 -0.04 2.09 2.00 1jeqA1 GLU 332 HB3 -0.01 0.07 0.05 -0.04 1.99 2.07 1jeqA1 GLU 332 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 1jeqA1 GLU 332 HG3 -0.00 -0.08 0.09 -0.04 2.34 2.31 1jeqA1 GLU 333 H -0.00 0.16 -0.66 -0.55 8.60 7.55 1jeqA1 GLU 333 HA -0.01 0.10 0.59 -0.75 4.29 4.21 1jeqA1 GLU 333 HB2 -0.00 0.10 0.08 -0.04 2.09 2.23 1jeqA1 GLU 333 HB3 -0.01 0.06 0.01 -0.04 1.99 2.02 1jeqA1 GLU 333 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 1jeqA1 GLU 333 HG3 -0.01 -0.12 -0.03 -0.04 2.34 2.14 1jeqA1 THR 334 H 0.00 0.34 -0.07 -0.55 8.28 8.01 1jeqA1 THR 334 HA 0.01 0.04 0.34 -0.75 4.39 4.02 1jeqA1 THR 334 HB 0.01 0.02 0.03 -0.04 4.32 4.34 1jeqA1 THR 334 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1jeqA1 GLU 335 H 0.00 0.25 -0.38 -0.55 8.60 7.92 1jeqA1 GLU 335 HA 0.01 0.17 0.51 -0.75 4.29 4.23 1jeqA1 GLU 335 HB2 0.00 0.04 0.04 -0.04 2.09 2.14 1jeqA1 GLU 335 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1jeqA1 GLU 335 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1jeqA1 GLU 335 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1jeqA1 GLU 336 H -0.00 0.27 -0.11 -0.55 8.60 8.21 1jeqA1 GLU 336 HA -0.02 -0.02 0.40 -0.75 4.29 3.91 1jeqA1 GLU 336 HB2 -0.02 0.09 0.20 -0.04 2.09 2.31 1jeqA1 GLU 336 HB3 -0.02 0.06 0.20 -0.04 1.99 2.19 1jeqA1 GLU 336 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.23 1jeqA1 GLU 336 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 1jeqA1 LEU 337 H -0.00 0.45 -0.41 -0.55 8.37 7.86 1jeqA1 LEU 337 HA -0.05 0.10 0.53 -0.75 4.35 4.18 1jeqA1 LEU 337 HB2 0.00 -0.03 0.15 -0.04 1.64 1.71 1jeqA1 LEU 337 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.54 1jeqA1 LEU 337 HG 0.01 0.20 0.06 -0.04 1.64 1.87 1jeqA1 LEU 337 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 1jeqA1 LEU 337 HD23 0.01 -0.05 -0.04 -0.04 0.89 0.77 1jeqA1 LYS 338 H 0.02 0.38 -0.49 -0.55 8.42 7.78 1jeqA1 LYS 338 HA 0.19 0.14 0.81 -0.75 4.32 4.71 1jeqA1 LYS 338 HB2 0.06 0.11 -0.10 -0.04 1.87 1.90 1jeqA1 LYS 338 HB3 0.09 -0.06 -0.09 -0.04 1.79 1.68 1jeqA1 LYS 338 HG2 0.06 -0.05 -0.07 -0.04 1.46 1.36 1jeqA1 LYS 338 HG3 0.04 0.08 -0.06 -0.04 1.46 1.48 1jeqA1 LYS 338 HD2 0.03 0.09 0.07 -0.04 1.69 1.84 1jeqA1 LYS 338 HD3 0.04 -0.03 0.05 -0.04 1.68 1.70 1jeqA1 LYS 338 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.91 1jeqA1 LYS 338 HE3 0.02 0.07 -0.05 -0.04 2.99 2.99 1jeqA1 ARG 339 H 0.01 0.17 -0.07 -0.55 8.46 8.02 1jeqA1 ARG 339 HA 0.09 -0.11 0.34 -0.75 4.34 3.91 1jeqA1 ARG 339 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 1jeqA1 ARG 339 HB3 -0.07 0.13 0.17 -0.04 1.80 1.99 1jeqA1 ARG 339 HG2 -0.04 0.14 -0.31 -0.04 1.67 1.43 1jeqA1 ARG 339 HG3 0.00 -0.10 -0.02 -0.04 1.67 1.50 1jeqA1 ARG 339 HD2 -0.02 -0.07 0.00 -0.04 3.22 3.09 1jeqA1 ARG 339 HD3 -0.04 0.02 -0.00 -0.04 3.22 3.15 1jeqA1 PHE 340 H 0.20 0.16 0.04 -0.55 8.34 8.19 1jeqA1 PHE 340 HA -0.03 0.14 0.79 -0.75 4.62 4.76 1jeqA1 PHE 340 HB2 -0.05 0.05 0.17 -0.04 3.15 3.28 1jeqA1 PHE 340 HB3 -0.05 -0.06 0.08 -0.04 3.06 2.99 1jeqA1 PHE 340 HD2 -0.04 0.16 -0.28 -0.04 7.28 7.08 1jeqA1 PHE 340 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 1jeqA1 PHE 340 HZ -0.06 -0.05 -0.04 -0.04 7.32 7.13 1jeqA1 ASP 341 H 0.14 0.16 0.12 -0.55 8.40 8.28 1jeqA1 ASP 341 HA 0.03 0.05 0.59 -0.75 4.63 4.55 1jeqA1 ASP 341 HB2 -0.01 0.05 -0.05 -0.04 2.71 2.67 1jeqA1 ASP 341 HB3 -0.01 0.11 0.05 -0.04 2.70 2.81 1jeqA1 ASP 342 H -0.00 0.05 0.13 -0.55 8.40 8.03 1jeqA1 ASP 342 HA -0.01 0.04 0.58 -0.75 4.63 4.50 1jeqA1 ASP 342 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 1jeqA1 ASP 342 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1jeqA1 PRO 343 HA -0.08 0.29 0.27 -0.51 4.44 4.41 1jeqA1 PRO 343 HB2 -0.03 -0.13 0.07 -0.04 2.28 2.14 1jeqA1 PRO 343 HB3 -0.06 0.39 0.16 -0.04 2.02 2.48 1jeqA1 PRO 343 HG2 -0.02 -0.08 -0.03 -0.04 2.03 1.85 1jeqA1 PRO 343 HG3 -0.04 0.14 -0.68 -0.04 2.03 1.41 1jeqA1 PRO 343 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 1jeqA1 PRO 343 HD3 -0.02 0.03 0.13 -0.04 3.65 3.75 1jeqA1 GLY 344 H -0.12 0.68 0.39 -0.55 8.43 8.84 1jeqA1 GLY 344 HA2 -0.02 -0.17 0.35 -0.51 4.01 3.67 1jeqA1 GLY 344 HA3 -0.02 0.19 0.97 -0.51 4.01 4.63 1jeqA1 LEU 345 H -0.00 0.56 0.25 -0.55 8.37 8.62 1jeqA1 LEU 345 HA 0.04 0.23 0.78 -0.75 4.35 4.65 1jeqA1 LEU 345 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 1jeqA1 LEU 345 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.49 1jeqA1 LEU 345 HG 0.18 -0.00 -0.37 -0.04 1.64 1.41 1jeqA1 LEU 345 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1jeqA1 LEU 345 HD23 0.07 0.01 -0.19 -0.04 0.89 0.75 1jeqA1 MET 346 H -0.01 0.58 0.11 -0.55 8.47 8.59 1jeqA1 MET 346 HA -0.02 0.11 0.61 -0.75 4.52 4.47 1jeqA1 MET 346 HB2 -0.00 -0.08 0.15 -0.04 2.15 2.18 1jeqA1 MET 346 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.02 1jeqA1 MET 346 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.52 1jeqA1 MET 346 HG3 -0.02 0.09 -0.01 -0.04 2.56 2.58 1jeqA1 MET 346 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1jeqA1 LEU 347 H -0.04 0.48 0.24 -0.55 8.37 8.50 1jeqA1 LEU 347 HA -0.13 0.05 0.51 -0.75 4.35 4.03 1jeqA1 LEU 347 HB2 -0.11 0.02 0.08 -0.04 1.64 1.59 1jeqA1 LEU 347 HB3 -0.06 0.08 0.17 -0.04 1.64 1.79 1jeqA1 LEU 347 HG -0.19 -0.03 -0.19 -0.04 1.64 1.18 1jeqA1 LEU 347 HD13 -0.48 0.03 0.03 -0.04 0.93 0.47 1jeqA1 LEU 347 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 1jeqA1 MET 348 H -0.14 0.72 0.49 -0.55 8.47 9.00 1jeqA1 MET 348 HA -0.02 0.14 0.91 -0.75 4.52 4.81 1jeqA1 MET 348 HB2 -0.04 0.09 -0.06 -0.04 2.15 2.10 1jeqA1 MET 348 HB3 -0.00 -0.08 0.02 -0.04 2.03 1.93 1jeqA1 MET 348 HG2 0.07 0.06 -0.12 -0.04 2.63 2.59 1jeqA1 MET 348 HG3 0.26 -0.05 -0.23 -0.04 2.56 2.50 1jeqA1 MET 348 HE3 0.17 -0.01 -0.04 -0.04 2.10 2.17 1jeqA1 GLY 349 H -0.28 0.16 0.27 -0.55 8.43 8.03 1jeqA1 GLY 349 HA2 -0.09 0.01 0.29 -0.51 4.01 3.71 1jeqA1 GLY 349 HA3 -0.05 0.20 0.77 -0.51 4.01 4.41 1jeqA1 PHE 350 H 0.22 0.23 0.19 -0.55 8.34 8.42 1jeqA1 PHE 350 HA -0.03 0.26 1.16 -0.75 4.62 5.25 1jeqA1 PHE 350 HB2 -0.02 -0.02 0.03 -0.04 3.15 3.10 1jeqA1 PHE 350 HB3 -0.02 0.07 -0.12 -0.04 3.06 2.95 1jeqA1 PHE 350 HD2 -0.03 0.02 -0.16 -0.04 7.28 7.08 1jeqA1 PHE 350 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1jeqA1 PHE 350 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.13 1jeqA1 LYS 351 H 0.05 0.65 0.30 -0.55 8.42 8.87 1jeqA1 LYS 351 HA 0.04 0.20 0.93 -0.75 4.32 4.73 1jeqA1 LYS 351 HB2 -0.02 -0.02 -0.18 -0.04 1.87 1.61 1jeqA1 LYS 351 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 1jeqA1 LYS 351 HG2 -0.00 0.09 -0.18 -0.04 1.46 1.32 1jeqA1 LYS 351 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 1jeqA1 LYS 351 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.46 1jeqA1 LYS 351 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.52 1jeqA1 LYS 351 HE2 -0.04 -0.00 -0.07 -0.04 2.99 2.84 1jeqA1 LYS 351 HE3 -0.06 -0.03 -0.13 -0.04 2.99 2.73 1jeqA1 PRO 352 HA 0.03 0.27 0.71 -0.51 4.44 4.94 1jeqA1 PRO 352 HB2 0.01 -0.09 0.12 -0.04 2.28 2.28 1jeqA1 PRO 352 HB3 0.01 0.13 0.19 -0.04 2.02 2.31 1jeqA1 PRO 352 HG2 0.00 -0.05 0.16 -0.04 2.03 2.11 1jeqA1 PRO 352 HG3 0.01 0.06 0.13 -0.04 2.03 2.19 1jeqA1 PRO 352 HD2 0.02 0.10 0.29 -0.04 3.68 4.05 1jeqA1 PRO 352 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 1jeqA1 LEU 353 H 0.03 0.54 0.30 -0.55 8.37 8.69 1jeqA1 LEU 353 HA 0.02 0.02 0.31 -0.75 4.35 3.94 1jeqA1 LEU 353 HB2 0.01 0.02 0.04 -0.04 1.64 1.68 1jeqA1 LEU 353 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1jeqA1 LEU 353 HG 0.04 0.03 -0.54 -0.04 1.64 1.13 1jeqA1 LEU 353 HD13 0.03 0.02 -0.05 -0.04 0.93 0.88 1jeqA1 LEU 353 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 1jeqA1 VAL 354 H 0.00 0.05 -0.46 -0.55 8.24 7.29 1jeqA1 VAL 354 HA -0.01 0.05 0.34 -0.75 4.13 3.75 1jeqA1 VAL 354 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 1jeqA1 VAL 354 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 1jeqA1 VAL 354 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1jeqA1 LEU 355 H -0.01 0.45 -0.15 -0.55 8.37 8.11 1jeqA1 LEU 355 HA -0.03 0.02 0.37 -0.75 4.35 3.96 1jeqA1 LEU 355 HB2 -0.01 0.07 -0.04 -0.04 1.64 1.61 1jeqA1 LEU 355 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 1jeqA1 LEU 355 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 1jeqA1 LEU 355 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1jeqA1 LEU 355 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 1jeqA1 LEU 356 H -0.02 0.41 -0.44 -0.55 8.37 7.77 1jeqA1 LEU 356 HA -0.03 0.03 0.57 -0.75 4.35 4.17 1jeqA1 LEU 356 HB2 -0.01 0.11 0.07 -0.04 1.64 1.77 1jeqA1 LEU 356 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.52 1jeqA1 LEU 356 HG -0.00 -0.00 -0.11 -0.04 1.64 1.48 1jeqA1 LEU 356 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1jeqA1 LEU 356 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.66 1jeqA1 LYS 357 H -0.15 0.17 0.13 -0.55 8.42 8.03 1jeqA1 LYS 357 HA -0.19 0.23 1.01 -0.75 4.32 4.62 1jeqA1 LYS 357 HB2 -0.90 0.03 0.06 -0.04 1.87 1.02 1jeqA1 LYS 357 HB3 -1.02 -0.15 -0.03 -0.04 1.79 0.55 1jeqA1 LYS 357 HG2 -0.16 0.05 -0.11 -0.04 1.46 1.19 1jeqA1 LYS 357 HG3 -0.24 0.18 -0.30 -0.04 1.46 1.06 1jeqA1 LYS 357 HD2 -0.43 0.01 -0.04 -0.04 1.69 1.20 1jeqA1 LYS 357 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.51 1jeqA1 LYS 357 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.89 1jeqA1 LYS 357 HE3 -0.07 0.06 -0.04 -0.04 2.99 2.90 1jeqA1 LYS 358 H -0.14 0.21 0.13 -0.55 8.42 8.07 1jeqA1 LYS 358 HA -0.01 0.11 0.34 -0.75 4.32 4.00 1jeqA1 LYS 358 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 1jeqA1 LYS 358 HB3 0.03 -0.03 0.08 -0.04 1.79 1.82 1jeqA1 LYS 358 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1jeqA1 LYS 358 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 1jeqA1 LYS 358 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1jeqA1 LYS 358 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1jeqA1 LYS 358 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1jeqA1 LYS 358 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1jeqA1 HIS 359 H -0.47 0.08 -0.18 -0.55 8.41 7.29 1jeqA1 HIS 359 HA 0.09 0.13 0.54 -0.75 4.63 4.64 1jeqA1 HIS 359 HB2 0.09 0.05 0.16 -0.04 3.26 3.52 1jeqA1 HIS 359 HB3 0.04 -0.02 0.06 -0.04 3.20 3.24 1jeqA1 HIS 359 HD2 0.21 0.05 -0.20 -0.04 6.97 6.98 1jeqA1 HIS 359 HE1 -0.07 0.02 -0.02 -0.04 7.75 7.64 1jeqA1 HIS 360 H -0.04 0.44 -0.79 -0.55 8.41 7.47 1jeqA1 HIS 360 HA 0.04 0.16 0.71 -0.75 4.63 4.78 1jeqA1 HIS 360 HB2 -0.13 0.21 0.16 -0.04 3.26 3.47 1jeqA1 HIS 360 HB3 -0.03 -0.00 0.24 -0.04 3.20 3.37 1jeqA1 HIS 360 HD2 -0.02 0.00 0.05 -0.04 6.97 6.95 1jeqA1 HIS 360 HE1 0.14 -0.03 -0.06 -0.04 7.75 7.76 1jeqA1 TYR 361 H 0.24 0.08 -0.59 -0.55 8.29 7.47 1jeqA1 TYR 361 HA 0.05 0.06 0.51 -0.75 4.56 4.42 1jeqA1 TYR 361 HB2 0.04 0.06 0.06 -0.04 3.06 3.17 1jeqA1 TYR 361 HB3 0.04 -0.00 0.02 -0.04 2.98 3.00 1jeqA1 TYR 361 HD2 0.03 0.03 -0.14 -0.04 7.15 7.02 1jeqA1 TYR 361 HE2 0.01 -0.01 -0.31 -0.04 6.85 6.50 1jeqA1 LEU 362 H -0.60 0.04 0.17 -0.55 8.37 7.43 1jeqA1 LEU 362 HA -0.29 0.23 0.94 -0.75 4.35 4.48 1jeqA1 LEU 362 HB2 -0.12 0.04 -0.24 -0.04 1.64 1.28 1jeqA1 LEU 362 HB3 -0.18 -0.00 -0.11 -0.04 1.64 1.30 1jeqA1 LEU 362 HG -0.28 0.01 -0.30 -0.04 1.64 1.03 1jeqA1 LEU 362 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 1jeqA1 LEU 362 HD23 -0.28 -0.01 -0.17 -0.04 0.89 0.39 1jeqA1 ARG 363 H -0.67 0.21 0.22 -0.55 8.46 7.67 1jeqA1 ARG 363 HA -0.34 0.10 0.49 -0.75 4.34 3.83 1jeqA1 ARG 363 HB2 -0.36 0.00 0.11 -0.04 1.90 1.61 1jeqA1 ARG 363 HB3 -0.46 0.08 -0.17 -0.04 1.80 1.21 1jeqA1 ARG 363 HG2 -1.01 -0.13 -0.08 -0.04 1.67 0.41 1jeqA1 ARG 363 HG3 -0.76 0.28 -0.26 -0.04 1.67 0.88 1jeqA1 ARG 363 HD2 -0.95 -0.01 -0.08 -0.04 3.22 2.14 1jeqA1 ARG 363 HD3 -3.09 -0.04 -0.07 -0.04 3.22 -0.03 1jeqA1 PRO 364 HA 0.29 -0.04 0.39 -0.51 4.44 4.56 1jeqA1 PRO 364 HB2 0.09 0.16 0.02 -0.04 2.28 2.50 1jeqA1 PRO 364 HB3 0.11 -0.04 0.11 -0.04 2.02 2.15 1jeqA1 PRO 364 HG2 -0.04 0.06 0.01 -0.04 2.03 2.02 1jeqA1 PRO 364 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 1jeqA1 PRO 364 HD2 -0.11 0.12 0.21 -0.04 3.68 3.86 1jeqA1 PRO 364 HD3 0.11 0.10 0.16 -0.04 3.65 3.98 1jeqA1 SER 365 H 0.18 0.02 0.22 -0.55 8.46 8.33 1jeqA1 SER 365 HA 0.25 0.21 0.97 -0.75 4.49 5.17 1jeqA1 SER 365 HB2 0.15 -0.10 0.13 -0.04 3.95 4.08 1jeqA1 SER 365 HB3 0.13 0.13 0.13 -0.04 3.93 4.28 1jeqA1 LEU 366 H 0.10 0.47 0.37 -0.55 8.37 8.76 1jeqA1 LEU 366 HA 0.17 0.17 1.03 -0.75 4.35 4.97 1jeqA1 LEU 366 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.61 1jeqA1 LEU 366 HB3 0.11 -0.01 0.11 -0.04 1.64 1.82 1jeqA1 LEU 366 HG 0.24 0.04 -0.22 -0.04 1.64 1.66 1jeqA1 LEU 366 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 1jeqA1 LEU 366 HD23 0.14 0.01 -0.13 -0.04 0.89 0.86 1jeqA1 PHE 367 H 0.31 0.82 0.48 -0.55 8.34 9.40 1jeqA1 PHE 367 HA 0.15 0.25 1.08 -0.75 4.62 5.35 1jeqA1 PHE 367 HB2 0.11 -0.03 -0.05 -0.04 3.15 3.14 1jeqA1 PHE 367 HB3 0.20 -0.11 0.10 -0.04 3.06 3.22 1jeqA1 PHE 367 HD2 0.03 -0.05 -0.17 -0.04 7.28 7.05 1jeqA1 PHE 367 HE2 0.00 0.00 -0.31 -0.04 7.38 7.03 1jeqA1 PHE 367 HZ 0.15 0.58 -0.35 -0.04 7.32 7.65 1jeqA1 VAL 368 H -0.34 0.83 0.34 -0.55 8.24 8.51 1jeqA1 VAL 368 HA 0.11 0.31 1.15 -0.75 4.13 4.94 1jeqA1 VAL 368 HB 0.13 -0.06 0.10 -0.04 2.12 2.25 1jeqA1 VAL 368 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.92 1jeqA1 VAL 368 HG23 0.00 0.00 -0.22 -0.04 0.95 0.70 1jeqA1 TYR 369 H 0.27 0.55 0.36 -0.55 8.29 8.92 1jeqA1 TYR 369 HA -0.33 0.17 0.88 -0.75 4.56 4.52 1jeqA1 TYR 369 HB2 0.05 0.01 -0.08 -0.04 3.06 3.00 1jeqA1 TYR 369 HB3 0.23 -0.04 0.05 -0.04 2.98 3.17 1jeqA1 TYR 369 HD2 0.05 0.15 0.08 -0.04 7.15 7.38 1jeqA1 TYR 369 HE2 -0.01 -0.01 0.06 -0.04 6.85 6.84 1jeqA1 PRO 370 HA -0.15 0.15 0.65 -0.51 4.44 4.58 1jeqA1 PRO 370 HB2 -0.27 -0.14 -0.03 -0.04 2.28 1.80 1jeqA1 PRO 370 HB3 -0.54 0.04 -0.02 -0.04 2.02 1.46 1jeqA1 PRO 370 HG2 -0.81 0.02 0.14 -0.04 2.03 1.33 1jeqA1 PRO 370 HG3 -0.89 0.08 0.11 -0.04 2.03 1.29 1jeqA1 PRO 370 HD2 -2.45 0.19 0.27 -0.04 3.68 1.65 1jeqA1 PRO 370 HD3 -2.98 0.14 0.14 -0.04 3.65 0.91 1jeqA1 GLU 371 H -0.00 0.70 0.20 -0.55 8.60 8.95 1jeqA1 GLU 371 HA 0.08 0.25 0.90 -0.75 4.29 4.76 1jeqA1 GLU 371 HB2 0.07 0.04 -0.30 -0.04 2.09 1.86 1jeqA1 GLU 371 HB3 0.04 -0.04 -0.14 -0.04 1.99 1.80 1jeqA1 GLU 371 HG2 0.03 0.07 -0.06 -0.04 2.34 2.35 1jeqA1 GLU 371 HG3 0.04 -0.23 -0.01 -0.04 2.34 2.10 1jeqA1 GLU 372 H 0.01 0.26 -0.13 -0.55 8.60 8.19 1jeqA1 GLU 372 HA 0.01 0.03 0.34 -0.75 4.29 3.91 1jeqA1 GLU 372 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 1jeqA1 GLU 372 HB3 0.02 0.11 0.01 -0.04 1.99 2.09 1jeqA1 GLU 372 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1jeqA1 GLU 372 HG3 0.01 0.10 -0.01 -0.04 2.34 2.40 1jeqA1 SER 373 H 0.03 0.03 -0.56 -0.55 8.46 7.42 1jeqA1 SER 373 HA 0.02 0.07 0.31 -0.75 4.49 4.14 1jeqA1 SER 373 HB2 0.02 0.06 -0.01 -0.04 3.95 3.98 1jeqA1 SER 373 HB3 0.03 -0.01 0.02 -0.04 3.93 3.92 1jeqA1 LEU 374 H 0.02 0.28 -0.09 -0.55 8.37 8.03 1jeqA1 LEU 374 HA 0.01 0.15 0.63 -0.75 4.35 4.39 1jeqA1 LEU 374 HB2 0.02 -0.10 0.14 -0.04 1.64 1.65 1jeqA1 LEU 374 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1jeqA1 LEU 374 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1jeqA1 LEU 374 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1jeqA1 LEU 374 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 1jeqA1 VAL 375 H 0.02 0.14 0.04 -0.55 8.24 7.88 1jeqA1 VAL 375 HA 0.01 0.23 0.95 -0.75 4.13 4.58 1jeqA1 VAL 375 HB 0.02 -0.28 0.21 -0.04 2.12 2.02 1jeqA1 VAL 375 HG13 0.02 0.05 -0.08 -0.04 0.97 0.92 1jeqA1 VAL 375 HG23 0.01 0.02 -0.13 -0.04 0.95 0.82 1jeqA1 ILE 376 H 0.01 0.23 0.11 -0.55 8.25 8.05 1jeqA1 ILE 376 HA 0.01 0.07 0.68 -0.75 4.18 4.19 1jeqA1 ILE 376 HB 0.01 0.01 0.15 -0.04 1.89 2.02 1jeqA1 ILE 376 HG12 0.01 0.09 0.02 -0.04 1.49 1.57 1jeqA1 ILE 376 HG13 0.01 0.07 -0.05 -0.04 1.21 1.19 1jeqA1 ILE 376 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1jeqA1 ILE 376 HD13 0.01 -0.00 0.02 -0.04 0.88 0.87 1jeqA1 GLY 377 H 0.01 0.10 0.24 -0.55 8.43 8.24 1jeqA1 GLY 377 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1jeqA1 GLY 377 HA3 0.02 0.29 0.84 -0.51 4.01 4.65 1jeqA1 SER 378 H 0.02 0.39 -0.03 -0.55 8.46 8.28 1jeqA1 SER 378 HA 0.05 0.08 0.42 -0.75 4.49 4.29 1jeqA1 SER 378 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1jeqA1 SER 378 HB3 0.05 0.06 0.08 -0.04 3.93 4.08 1jeqA1 SER 379 H -0.02 0.11 0.00 -0.55 8.46 8.01 1jeqA1 SER 379 HA -0.14 0.07 0.35 -0.75 4.49 4.02 1jeqA1 SER 379 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.90 1jeqA1 SER 379 HB3 -0.08 0.11 0.07 -0.04 3.93 3.99 1jeqA1 THR 380 H 0.03 0.10 -0.81 -0.55 8.28 7.05 1jeqA1 THR 380 HA 0.04 0.12 0.60 -0.75 4.39 4.40 1jeqA1 THR 380 HB 0.03 0.22 0.21 -0.04 4.32 4.74 1jeqA1 THR 380 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 1jeqA1 LEU 381 H 0.05 0.40 0.18 -0.55 8.37 8.45 1jeqA1 LEU 381 HA 0.05 0.01 0.34 -0.75 4.35 4.00 1jeqA1 LEU 381 HB2 0.05 0.05 0.14 -0.04 1.64 1.83 1jeqA1 LEU 381 HB3 0.07 0.01 0.04 -0.04 1.64 1.71 1jeqA1 LEU 381 HG 0.03 -0.00 0.02 -0.04 1.64 1.65 1jeqA1 LEU 381 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1jeqA1 LEU 381 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1jeqA1 PHE 382 H 0.20 0.69 -0.12 -0.55 8.34 8.57 1jeqA1 PHE 382 HA 0.06 0.01 0.32 -0.75 4.62 4.25 1jeqA1 PHE 382 HB2 -0.01 -0.04 -0.02 -0.04 3.15 3.03 1jeqA1 PHE 382 HB3 -0.04 0.02 0.02 -0.04 3.06 3.02 1jeqA1 PHE 382 HD2 -0.01 0.02 -0.38 -0.04 7.28 6.87 1jeqA1 PHE 382 HE2 -0.02 -0.00 -0.23 -0.04 7.38 7.09 1jeqA1 PHE 382 HZ 0.05 0.19 0.10 -0.04 7.32 7.63 1jeqA1 SER 383 H 0.23 0.41 -0.26 -0.55 8.46 8.29 1jeqA1 SER 383 HA 0.24 -0.03 0.40 -0.75 4.49 4.34 1jeqA1 SER 383 HB2 0.08 0.16 0.26 -0.04 3.95 4.41 1jeqA1 SER 383 HB3 0.08 0.09 0.24 -0.04 3.93 4.29 1jeqA1 ALA 384 H 0.08 0.55 -0.19 -0.55 8.40 8.29 1jeqA1 ALA 384 HA 0.03 0.01 0.44 -0.75 4.34 4.07 1jeqA1 ALA 384 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1jeqA1 LEU 385 H 0.05 0.59 -0.03 -0.55 8.37 8.43 1jeqA1 LEU 385 HA 0.04 -0.02 0.43 -0.75 4.35 4.05 1jeqA1 LEU 385 HB2 -0.02 0.18 0.21 -0.04 1.64 1.97 1jeqA1 LEU 385 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1jeqA1 LEU 385 HG 0.03 -0.01 0.03 -0.04 1.64 1.64 1jeqA1 LEU 385 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1jeqA1 LEU 385 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.94 1jeqA1 LEU 386 H 0.08 0.69 -0.02 -0.55 8.37 8.58 1jeqA1 LEU 386 HA -0.10 -0.01 0.33 -0.75 4.35 3.82 1jeqA1 LEU 386 HB2 -0.18 -0.01 0.06 -0.04 1.64 1.47 1jeqA1 LEU 386 HB3 0.03 0.11 0.11 -0.04 1.64 1.85 1jeqA1 LEU 386 HG -0.12 -0.00 -0.13 -0.04 1.64 1.35 1jeqA1 LEU 386 HD13 -0.73 -0.01 0.06 -0.04 0.93 0.21 1jeqA1 LEU 386 HD23 0.02 -0.00 0.06 -0.04 0.89 0.93 1jeqA1 ILE 387 H 0.03 0.44 -0.43 -0.55 8.25 7.74 1jeqA1 ILE 387 HA -0.00 0.03 0.50 -0.75 4.18 3.95 1jeqA1 ILE 387 HB 0.02 0.13 0.22 -0.04 1.89 2.22 1jeqA1 ILE 387 HG12 0.01 -0.07 0.04 -0.04 1.49 1.44 1jeqA1 ILE 387 HG13 0.03 0.28 0.13 -0.04 1.21 1.61 1jeqA1 ILE 387 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 1jeqA1 ILE 387 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 1jeqA1 LYS 388 H 0.01 0.59 0.04 -0.55 8.42 8.51 1jeqA1 LYS 388 HA -0.02 0.04 0.60 -0.75 4.32 4.18 1jeqA1 LYS 388 HB2 -0.03 0.08 0.17 -0.04 1.87 2.04 1jeqA1 LYS 388 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 1jeqA1 LYS 388 HG2 -0.02 0.08 0.04 -0.04 1.46 1.52 1jeqA1 LYS 388 HG3 -0.05 -0.05 -0.00 -0.04 1.46 1.32 1jeqA1 LYS 388 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1jeqA1 LYS 388 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1jeqA1 LYS 388 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1jeqA1 LYS 388 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1jeqA1 CYS 389 H 0.06 0.79 0.03 -0.55 8.50 8.83 1jeqA1 CYS 389 HA 0.05 0.00 0.45 -0.75 4.58 4.33 1jeqA1 CYS 389 HB2 0.19 0.01 0.12 -0.04 2.97 3.25 1jeqA1 CYS 389 HB3 0.19 0.26 0.17 -0.04 2.97 3.55 1jeqA1 LEU 390 H 0.01 0.37 -0.30 -0.55 8.37 7.89 1jeqA1 LEU 390 HA 0.00 0.05 0.49 -0.75 4.35 4.13 1jeqA1 LEU 390 HB2 -0.01 0.15 0.18 -0.04 1.64 1.91 1jeqA1 LEU 390 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1jeqA1 LEU 390 HG -0.07 0.01 0.04 -0.04 1.64 1.58 1jeqA1 LEU 390 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1jeqA1 LEU 390 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1jeqA1 GLU 391 H -0.00 0.33 -0.18 -0.55 8.60 8.20 1jeqA1 GLU 391 HA -0.00 0.02 0.44 -0.75 4.29 3.99 1jeqA1 GLU 391 HB2 -0.01 0.07 0.24 -0.04 2.09 2.34 1jeqA1 GLU 391 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.88 1jeqA1 GLU 391 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 1jeqA1 GLU 391 HG3 -0.01 0.19 0.13 -0.04 2.34 2.62 1jeqA1 LYS 392 H -0.01 0.57 -0.14 -0.55 8.42 8.29 1jeqA1 LYS 392 HA -0.01 0.12 0.68 -0.75 4.32 4.35 1jeqA1 LYS 392 HB2 -0.03 0.05 0.03 -0.04 1.87 1.88 1jeqA1 LYS 392 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.72 1jeqA1 LYS 392 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.31 1jeqA1 LYS 392 HG3 -0.04 0.06 0.02 -0.04 1.46 1.46 1jeqA1 LYS 392 HD2 -0.12 -0.00 -0.06 -0.04 1.69 1.47 1jeqA1 LYS 392 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.50 1jeqA1 LYS 392 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1jeqA1 LYS 392 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1jeqA1 GLU 393 H 0.01 0.26 -0.49 -0.55 8.60 7.84 1jeqA1 GLU 393 HA 0.02 0.05 0.38 -0.75 4.29 3.99 1jeqA1 GLU 393 HB2 0.01 0.13 0.01 -0.04 2.09 2.19 1jeqA1 GLU 393 HB3 0.01 -0.15 0.23 -0.04 1.99 2.05 1jeqA1 GLU 393 HG2 0.01 0.05 0.06 -0.04 2.34 2.41 1jeqA1 GLU 393 HG3 0.00 0.12 -0.15 -0.04 2.34 2.27 1jeqA1 VAL 394 H 0.06 0.61 0.16 -0.55 8.24 8.51 1jeqA1 VAL 394 HA 0.06 -0.03 0.92 -0.75 4.13 4.33 1jeqA1 VAL 394 HB 0.04 0.05 -0.45 -0.04 2.12 1.72 1jeqA1 VAL 394 HG13 0.17 -0.01 -0.28 -0.04 0.97 0.81 1jeqA1 VAL 394 HG23 0.08 0.00 -0.45 -0.04 0.95 0.54 1jeqA1 ALA 395 H 0.07 0.61 0.29 -0.55 8.40 8.82 1jeqA1 ALA 395 HA 0.13 0.25 1.00 -0.75 4.34 4.97 1jeqA1 ALA 395 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.28 1jeqA1 ALA 396 H -0.08 0.51 0.28 -0.55 8.40 8.57 1jeqA1 ALA 396 HA -0.47 0.19 1.04 -0.75 4.34 4.35 1jeqA1 ALA 396 HB3 -0.45 -0.01 0.06 -0.04 1.41 0.97 1jeqA1 LEU 397 H -0.29 0.63 0.36 -0.55 8.37 8.53 1jeqA1 LEU 397 HA -0.10 0.24 0.77 -0.75 4.35 4.51 1jeqA1 LEU 397 HB2 -0.10 -0.03 -0.03 -0.04 1.64 1.44 1jeqA1 LEU 397 HB3 -0.13 -0.06 0.02 -0.04 1.64 1.43 1jeqA1 LEU 397 HG -0.03 -0.04 -0.23 -0.04 1.64 1.29 1jeqA1 LEU 397 HD13 -0.03 0.06 -0.03 -0.04 0.93 0.89 1jeqA1 LEU 397 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.55 1jeqA1 CYS 398 H -0.05 0.59 0.36 -0.55 8.50 8.85 1jeqA1 CYS 398 HA -0.02 0.26 1.10 -0.75 4.58 5.17 1jeqA1 CYS 398 HB2 -0.06 -0.07 -0.18 -0.04 2.97 2.61 1jeqA1 CYS 398 HB3 -0.05 0.05 -0.36 -0.04 2.97 2.58 1jeqA1 ARG 399 H 0.01 0.61 0.20 -0.55 8.46 8.73 1jeqA1 ARG 399 HA -0.17 0.14 0.73 -0.75 4.34 4.28 1jeqA1 ARG 399 HB2 0.01 0.01 0.06 -0.04 1.90 1.95 1jeqA1 ARG 399 HB3 -0.06 -0.05 0.16 -0.04 1.80 1.80 1jeqA1 ARG 399 HG2 -0.29 0.02 -0.10 -0.04 1.67 1.26 1jeqA1 ARG 399 HG3 -0.88 -0.00 -0.11 -0.04 1.67 0.64 1jeqA1 ARG 399 HD2 -0.22 0.00 -0.07 -0.04 3.22 2.90 1jeqA1 ARG 399 HD3 0.05 -0.00 -0.06 -0.04 3.22 3.16 1jeqA1 TYR 400 H 0.06 0.73 0.31 -0.55 8.29 8.84 1jeqA1 TYR 400 HA -0.06 0.18 0.79 -0.75 4.56 4.71 1jeqA1 TYR 400 HB2 -0.14 -0.09 -0.04 -0.04 3.06 2.75 1jeqA1 TYR 400 HB3 -0.09 0.14 0.13 -0.04 2.98 3.11 1jeqA1 TYR 400 HD2 -0.01 -0.01 -0.16 -0.04 7.15 6.94 1jeqA1 TYR 400 HE2 0.11 -0.02 -0.16 -0.04 6.85 6.74 1jeqA1 THR 401 H -0.36 0.58 0.23 -0.55 8.28 8.17 1jeqA1 THR 401 HA -0.22 0.22 0.67 -0.75 4.39 4.30 1jeqA1 THR 401 HB -0.12 -0.03 -0.03 -0.04 4.32 4.10 1jeqA1 THR 401 HG23 -0.06 0.12 -0.30 -0.04 1.22 0.94 1jeqA1 PRO 402 HA -0.29 -0.02 0.39 -0.51 4.44 4.01 1jeqA1 PRO 402 HB2 -0.06 -0.15 0.16 -0.04 2.28 2.19 1jeqA1 PRO 402 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1jeqA1 PRO 402 HG2 0.04 0.07 -0.00 -0.04 2.03 2.10 1jeqA1 PRO 402 HG3 -0.32 -0.02 -0.05 -0.04 2.03 1.61 1jeqA1 PRO 402 HD2 -0.13 0.20 0.07 -0.04 3.68 3.77 1jeqA1 PRO 402 HD3 -0.40 0.17 -0.06 -0.04 3.65 3.32 1jeqA1 ARG 403 H -0.06 0.12 0.01 -0.55 8.46 7.98 1jeqA1 ARG 403 HA -0.04 0.15 0.81 -0.75 4.34 4.51 1jeqA1 ARG 403 HB2 -0.01 -0.13 0.17 -0.04 1.90 1.90 1jeqA1 ARG 403 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.78 1jeqA1 ARG 403 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.55 1jeqA1 ARG 403 HG3 -0.01 0.24 -0.15 -0.04 1.67 1.71 1jeqA1 ARG 403 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1jeqA1 ARG 403 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1jeqA1 ARG 404 H -0.01 0.05 0.12 -0.55 8.46 8.06 1jeqA1 ARG 404 HA -0.01 0.09 0.44 -0.75 4.34 4.11 1jeqA1 ARG 404 HB2 -0.00 0.01 -0.00 -0.04 1.90 1.87 1jeqA1 ARG 404 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1jeqA1 ARG 404 HG2 -0.01 -0.05 0.13 -0.04 1.67 1.70 1jeqA1 ARG 404 HG3 -0.01 0.00 0.07 -0.04 1.67 1.69 1jeqA1 ARG 404 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1jeqA1 ARG 404 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 1jeqA1 ASN 405 H 0.01 0.09 0.10 -0.55 8.53 8.18 1jeqA1 ASN 405 HA 0.03 -0.05 0.22 -0.75 4.76 4.21 1jeqA1 ASN 405 HB2 0.01 0.12 0.02 -0.04 2.88 2.98 1jeqA1 ASN 405 HB3 0.02 0.11 0.10 -0.04 2.79 2.98 1jeqA1 ASN 405 HD21 -0.00 -0.04 -0.10 -0.04 7.03 6.84 1jeqA1 ASN 405 HD22 0.00 0.07 -0.18 -0.04 7.74 7.59 1jeqA1 ILE 406 H 0.05 0.16 -0.14 -0.55 8.25 7.77 1jeqA1 ILE 406 HA 0.05 0.15 0.75 -0.75 4.18 4.36 1jeqA1 ILE 406 HB -0.01 -0.00 -0.16 -0.04 1.89 1.67 1jeqA1 ILE 406 HG12 0.02 0.03 0.02 -0.04 1.49 1.52 1jeqA1 ILE 406 HG13 0.01 0.19 -0.80 -0.04 1.21 0.57 1jeqA1 ILE 406 HG23 0.03 0.05 -0.13 -0.04 0.93 0.84 1jeqA1 ILE 406 HD13 0.00 -0.09 -0.09 -0.04 0.88 0.67 1jeqA1 PRO 407 HA -0.35 0.06 0.45 -0.51 4.44 4.08 1jeqA1 PRO 407 HB2 -0.09 -0.01 0.06 -0.04 2.28 2.20 1jeqA1 PRO 407 HB3 -0.39 -0.01 0.13 -0.04 2.02 1.71 1jeqA1 PRO 407 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 1jeqA1 PRO 407 HG3 0.05 0.11 0.15 -0.04 2.03 2.29 1jeqA1 PRO 407 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1jeqA1 PRO 407 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 1jeqA1 PRO 408 HA -0.05 0.37 0.69 -0.51 4.44 4.94 1jeqA1 PRO 408 HB2 -0.26 -0.05 -0.06 -0.04 2.28 1.87 1jeqA1 PRO 408 HB3 -0.13 -0.03 0.02 -0.04 2.02 1.84 1jeqA1 PRO 408 HG2 -0.39 -0.01 -0.02 -0.04 2.03 1.58 1jeqA1 PRO 408 HG3 -0.28 -0.03 0.03 -0.04 2.03 1.72 1jeqA1 PRO 408 HD2 -1.04 0.06 0.22 -0.04 3.68 2.89 1jeqA1 PRO 408 HD3 -0.41 0.05 0.21 -0.04 3.65 3.45 1jeqA1 TYR 409 H 0.05 0.56 0.31 -0.55 8.29 8.66 1jeqA1 TYR 409 HA 0.05 0.10 0.77 -0.75 4.56 4.73 1jeqA1 TYR 409 HB2 0.22 0.05 -0.04 -0.04 3.06 3.25 1jeqA1 TYR 409 HB3 0.14 -0.03 -0.10 -0.04 2.98 2.95 1jeqA1 TYR 409 HD2 0.05 0.12 -0.05 -0.04 7.15 7.24 1jeqA1 TYR 409 HE2 0.03 -0.01 0.02 -0.04 6.85 6.85 1jeqA1 PHE 410 H -0.27 0.15 0.14 -0.55 8.34 7.81 1jeqA1 PHE 410 HA -0.03 0.24 0.87 -0.75 4.62 4.94 1jeqA1 PHE 410 HB2 -0.23 0.00 0.12 -0.04 3.15 3.01 1jeqA1 PHE 410 HB3 -0.10 0.03 -0.01 -0.04 3.06 2.95 1jeqA1 PHE 410 HD2 -0.12 0.04 -0.10 -0.04 7.28 7.06 1jeqA1 PHE 410 HE2 0.10 -0.01 -0.08 -0.04 7.38 7.35 1jeqA1 PHE 410 HZ 0.04 -0.01 -0.06 -0.04 7.32 7.24 1jeqA1 VAL 411 H 0.02 0.64 0.45 -0.55 8.24 8.80 1jeqA1 VAL 411 HA -0.11 0.23 1.07 -0.75 4.13 4.56 1jeqA1 VAL 411 HB -0.44 -0.01 -0.18 -0.04 2.12 1.45 1jeqA1 VAL 411 HG13 -0.59 0.01 -0.28 -0.04 0.97 0.07 1jeqA1 VAL 411 HG23 -0.23 -0.01 -0.24 -0.04 0.95 0.43 1jeqA1 ALA 412 H -0.12 0.82 0.34 -0.55 8.40 8.89 1jeqA1 ALA 412 HA -0.08 0.16 0.89 -0.75 4.34 4.56 1jeqA1 ALA 412 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.29 1jeqA1 LEU 413 H -0.12 0.73 0.16 -0.55 8.37 8.59 1jeqA1 LEU 413 HA -0.03 0.23 0.78 -0.75 4.35 4.58 1jeqA1 LEU 413 HB2 -0.35 -0.07 0.25 -0.04 1.64 1.43 1jeqA1 LEU 413 HB3 -0.40 -0.04 -0.05 -0.04 1.64 1.11 1jeqA1 LEU 413 HG -0.23 0.12 -0.08 -0.04 1.64 1.40 1jeqA1 LEU 413 HD13 -0.31 -0.02 -0.14 -0.04 0.93 0.42 1jeqA1 LEU 413 HD23 -0.16 -0.02 -0.36 -0.04 0.89 0.31 1jeqA1 VAL 414 H 0.10 0.82 0.24 -0.55 8.24 8.86 1jeqA1 VAL 414 HA 0.13 0.10 0.72 -0.75 4.13 4.32 1jeqA1 VAL 414 HB 0.09 -0.03 0.16 -0.04 2.12 2.29 1jeqA1 VAL 414 HG13 0.06 0.04 -0.12 -0.04 0.97 0.90 1jeqA1 VAL 414 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 1jeqA1 PRO 415 HA -0.63 0.03 0.49 -0.51 4.44 3.82 1jeqA1 PRO 415 HB2 -0.09 0.02 -0.05 -0.04 2.28 2.13 1jeqA1 PRO 415 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1jeqA1 PRO 415 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1jeqA1 PRO 415 HG3 0.08 0.17 -0.09 -0.04 2.03 2.15 1jeqA1 PRO 415 HD2 0.11 0.01 0.18 -0.04 3.68 3.93 1jeqA1 PRO 415 HD3 0.24 0.22 0.34 -0.04 3.65 4.41 1jeqA1 GLN 416 H -0.31 0.50 0.37 -0.55 8.47 8.49 1jeqA1 GLN 416 HA -0.01 0.07 0.96 -0.75 4.36 4.63 1jeqA1 GLN 416 HB2 0.08 -0.03 -0.14 -0.04 2.15 2.02 1jeqA1 GLN 416 HB3 0.11 0.07 -0.03 -0.04 2.02 2.13 1jeqA1 GLN 416 HG2 0.10 0.27 -0.35 -0.04 2.40 2.39 1jeqA1 GLN 416 HG3 0.06 -0.05 -0.08 -0.04 2.39 2.27 1jeqA1 GLN 416 HE21 -0.02 -0.12 -0.17 -0.04 6.97 6.63 1jeqA1 GLN 416 HE22 0.11 0.56 -0.24 -0.04 7.69 8.08 1jeqA1 GLU 417 H -0.00 0.12 0.11 -0.55 8.60 8.27 1jeqA1 GLU 417 HA 0.00 -0.01 0.57 -0.75 4.29 4.10 1jeqA1 GLU 417 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1jeqA1 GLU 417 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1jeqA1 GLU 417 HG2 0.01 0.20 0.03 -0.04 2.34 2.53 1jeqA1 GLU 417 HG3 0.00 -0.07 0.10 -0.04 2.34 2.33 1jeqA1 GLU 418 H 0.03 -0.01 0.17 -0.55 8.60 8.25 1jeqA1 GLU 418 HA 0.02 0.45 0.35 -0.75 4.29 4.36 1jeqA1 GLU 418 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 1jeqA1 GLU 418 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 1jeqA1 GLU 418 HG2 0.01 -0.08 -0.46 -0.04 2.34 1.77 1jeqA1 GLU 418 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1jeqA1 GLU 419 H -0.01 0.48 0.26 -0.55 8.60 8.79 1jeqA1 GLU 419 HA -0.01 0.09 0.76 -0.75 4.29 4.38 1jeqA1 GLU 419 HB2 -0.01 0.12 -0.15 -0.04 2.09 2.01 1jeqA1 GLU 419 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.98 1jeqA1 GLU 419 HG2 -0.03 -0.14 -0.28 -0.04 2.34 1.85 1jeqA1 GLU 419 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.32 1jeqA1 LEU 420 H -0.02 0.24 0.17 -0.55 8.37 8.22 1jeqA1 LEU 420 HA -0.05 0.16 0.90 -0.75 4.35 4.61 1jeqA1 LEU 420 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.57 1jeqA1 LEU 420 HB3 -0.05 -0.02 -0.14 -0.04 1.64 1.40 1jeqA1 LEU 420 HG -0.00 -0.08 -0.22 -0.04 1.64 1.30 1jeqA1 LEU 420 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 1jeqA1 LEU 420 HD23 -0.02 0.05 -0.27 -0.04 0.89 0.61 1jeqA1 ASP 421 H -0.09 0.39 0.13 -0.55 8.40 8.28 1jeqA1 ASP 421 HA -0.05 0.26 0.80 -0.75 4.63 4.89 1jeqA1 ASP 421 HB2 -0.06 -0.08 0.20 -0.04 2.71 2.72 1jeqA1 ASP 421 HB3 -0.07 0.11 0.04 -0.04 2.70 2.74 1jeqA1 ASP 422 H -0.05 0.16 0.15 -0.55 8.40 8.11 1jeqA1 ASP 422 HA -0.03 0.18 0.44 -0.75 4.63 4.47 1jeqA1 ASP 422 HB2 -0.03 0.05 0.10 -0.04 2.71 2.78 1jeqA1 ASP 422 HB3 -0.03 0.04 0.14 -0.04 2.70 2.80 1jeqA1 GLN 423 H -0.10 0.04 -0.16 -0.55 8.47 7.69 1jeqA1 GLN 423 HA -0.08 0.18 0.56 -0.75 4.36 4.26 1jeqA1 GLN 423 HB2 -0.21 -0.03 0.01 -0.04 2.15 1.88 1jeqA1 GLN 423 HB3 -0.17 0.07 0.11 -0.04 2.02 2.00 1jeqA1 GLN 423 HG2 -0.09 -0.08 0.01 -0.04 2.40 2.19 1jeqA1 GLN 423 HG3 -0.11 0.00 0.01 -0.04 2.39 2.25 1jeqA1 GLN 423 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.85 1jeqA1 GLN 423 HE22 -0.06 -0.02 -0.05 -0.04 7.69 7.52 1jeqA1 LYS 424 H -0.10 0.37 -0.74 -0.55 8.42 7.41 1jeqA1 LYS 424 HA -0.07 0.11 0.17 -0.75 4.32 3.77 1jeqA1 LYS 424 HB2 -0.02 0.05 0.12 -0.04 1.87 1.97 1jeqA1 LYS 424 HB3 0.04 0.09 0.02 -0.04 1.79 1.89 1jeqA1 LYS 424 HG2 0.00 -0.10 -0.35 -0.04 1.46 0.97 1jeqA1 LYS 424 HG3 0.07 0.16 -0.11 -0.04 1.46 1.54 1jeqA1 LYS 424 HD2 0.03 0.03 -0.05 -0.04 1.69 1.65 1jeqA1 LYS 424 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 1jeqA1 LYS 424 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1jeqA1 LYS 424 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 1jeqA1 ILE 425 H -0.29 -0.18 -0.53 -0.55 8.25 6.71 1jeqA1 ILE 425 HA -0.72 0.19 0.46 -0.75 4.18 3.35 1jeqA1 ILE 425 HB -0.23 -0.18 -0.03 -0.04 1.89 1.41 1jeqA1 ILE 425 HG12 -0.87 0.14 -0.11 -0.04 1.49 0.61 1jeqA1 ILE 425 HG13 -0.44 -0.12 -0.17 -0.04 1.21 0.44 1jeqA1 ILE 425 HG23 -0.18 0.05 -0.26 -0.04 0.93 0.49 1jeqA1 ILE 425 HD13 -0.20 0.01 -0.11 -0.04 0.88 0.53 1jeqA1 GLN 426 H -0.06 0.21 0.11 -0.55 8.47 8.19 1jeqA1 GLN 426 HA -0.05 0.08 0.57 -0.75 4.36 4.20 1jeqA1 GLN 426 HB2 0.00 0.05 0.07 -0.04 2.15 2.24 1jeqA1 GLN 426 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 1jeqA1 GLN 426 HG2 -0.07 -0.02 -0.45 -0.04 2.40 1.82 1jeqA1 GLN 426 HG3 -0.03 0.03 -0.16 -0.04 2.39 2.19 1jeqA1 GLN 426 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 1jeqA1 GLN 426 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1jeqA1 VAL 427 H -0.06 0.29 0.34 -0.55 8.24 8.26 1jeqA1 VAL 427 HA -0.07 0.04 0.45 -0.75 4.13 3.79 1jeqA1 VAL 427 HB -0.05 0.05 -0.02 -0.04 2.12 2.06 1jeqA1 VAL 427 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1jeqA1 VAL 427 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 1jeqA1 THR 428 H -0.04 0.35 0.09 -0.55 8.28 8.13 1jeqA1 THR 428 HA -0.08 0.21 0.87 -0.75 4.39 4.64 1jeqA1 THR 428 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1jeqA1 THR 428 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1jeqA1 PRO 429 HA -0.04 0.04 0.41 -0.51 4.44 4.35 1jeqA1 PRO 429 HB2 -0.19 0.14 0.01 -0.04 2.28 2.20 1jeqA1 PRO 429 HB3 -0.27 -0.01 0.05 -0.04 2.02 1.75 1jeqA1 PRO 429 HG2 -0.78 0.02 -0.12 -0.04 2.03 1.11 1jeqA1 PRO 429 HG3 -0.84 0.00 -0.04 -0.04 2.03 1.12 1jeqA1 PRO 429 HD2 -0.20 0.08 0.13 -0.04 3.68 3.65 1jeqA1 PRO 429 HD3 -0.22 0.17 -0.02 -0.04 3.65 3.54 1jeqA1 PRO 430 HA 0.14 0.40 0.74 -0.51 4.44 5.21 1jeqA1 PRO 430 HB2 0.14 -0.01 0.09 -0.04 2.28 2.46 1jeqA1 PRO 430 HB3 0.09 -0.07 0.16 -0.04 2.02 2.16 1jeqA1 PRO 430 HG2 0.36 0.01 0.13 -0.04 2.03 2.48 1jeqA1 PRO 430 HG3 0.15 0.01 0.10 -0.04 2.03 2.24 1jeqA1 PRO 430 HD2 0.09 0.07 0.23 -0.04 3.68 4.03 1jeqA1 PRO 430 HD3 0.06 0.10 0.14 -0.04 3.65 3.92 1jeqA1 GLY 431 H 0.06 0.43 0.32 -0.55 8.43 8.69 1jeqA1 GLY 431 HA2 0.30 -0.09 0.34 -0.51 4.01 4.06 1jeqA1 GLY 431 HA3 0.08 0.25 0.93 -0.51 4.01 4.76 1jeqA1 PHE 432 H 0.02 0.56 0.30 -0.55 8.34 8.66 1jeqA1 PHE 432 HA 0.01 0.31 1.11 -0.75 4.62 5.29 1jeqA1 PHE 432 HB2 -0.11 -0.06 0.02 -0.04 3.15 2.96 1jeqA1 PHE 432 HB3 -0.08 0.01 -0.27 -0.04 3.06 2.67 1jeqA1 PHE 432 HD2 -0.35 0.01 -0.49 -0.04 7.28 6.41 1jeqA1 PHE 432 HE2 -0.50 0.04 -0.07 -0.04 7.38 6.81 1jeqA1 PHE 432 HZ -0.16 -0.04 -0.36 -0.04 7.32 6.72 1jeqA1 GLN 433 H 0.16 0.82 0.25 -0.55 8.47 9.15 1jeqA1 GLN 433 HA 0.21 0.18 0.75 -0.75 4.36 4.75 1jeqA1 GLN 433 HB2 0.15 0.04 0.07 -0.04 2.15 2.37 1jeqA1 GLN 433 HB3 0.11 -0.08 0.18 -0.04 2.02 2.18 1jeqA1 GLN 433 HG2 0.12 0.08 -0.08 -0.04 2.40 2.48 1jeqA1 GLN 433 HG3 0.16 -0.00 -0.01 -0.04 2.39 2.50 1jeqA1 GLN 433 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 1jeqA1 GLN 433 HE22 0.09 0.04 -0.03 -0.04 7.69 7.74 1jeqA1 LEU 434 H 0.07 0.59 0.18 -0.55 8.37 8.66 1jeqA1 LEU 434 HA -0.11 0.10 0.61 -0.75 4.35 4.19 1jeqA1 LEU 434 HB2 -0.09 -0.01 -0.12 -0.04 1.64 1.37 1jeqA1 LEU 434 HB3 -0.11 -0.14 0.11 -0.04 1.64 1.46 1jeqA1 LEU 434 HG -0.40 0.01 -0.17 -0.04 1.64 1.04 1jeqA1 LEU 434 HD13 -0.53 -0.01 -0.16 -0.04 0.93 0.19 1jeqA1 LEU 434 HD23 -0.91 0.02 -0.40 -0.04 0.89 -0.44 1jeqA1 VAL 435 H -0.12 0.74 0.32 -0.55 8.24 8.63 1jeqA1 VAL 435 HA 0.03 0.16 1.09 -0.75 4.13 4.66 1jeqA1 VAL 435 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 1jeqA1 VAL 435 HG13 0.07 0.03 -0.16 -0.04 0.97 0.86 1jeqA1 VAL 435 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 1jeqA1 PHE 436 H 0.27 0.21 0.17 -0.55 8.34 8.44 1jeqA1 PHE 436 HA -0.08 0.08 0.60 -0.75 4.62 4.46 1jeqA1 PHE 436 HB2 -0.20 -0.07 0.11 -0.04 3.15 2.95 1jeqA1 PHE 436 HB3 -0.22 0.08 -0.05 -0.04 3.06 2.83 1jeqA1 PHE 436 HD2 -0.26 0.05 0.01 -0.04 7.28 7.05 1jeqA1 PHE 436 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.25 1jeqA1 PHE 436 HZ -0.09 -0.04 -0.10 -0.04 7.32 7.06 1jeqA1 LEU 437 H 0.09 0.51 0.36 -0.55 8.37 8.78 1jeqA1 LEU 437 HA 0.02 0.22 0.80 -0.75 4.35 4.64 1jeqA1 LEU 437 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1jeqA1 LEU 437 HB3 -0.02 0.02 0.01 -0.04 1.64 1.62 1jeqA1 LEU 437 HG -0.01 -0.01 -0.20 -0.04 1.64 1.38 1jeqA1 LEU 437 HD13 -0.02 -0.03 -0.26 -0.04 0.93 0.58 1jeqA1 LEU 437 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1jeqA1 PRO 438 HA 0.09 0.03 0.55 -0.51 4.44 4.60 1jeqA1 PRO 438 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.17 1jeqA1 PRO 438 HB3 -0.05 0.08 -0.05 -0.04 2.02 1.97 1jeqA1 PRO 438 HG2 -0.21 -0.04 -0.02 -0.04 2.03 1.71 1jeqA1 PRO 438 HG3 -0.35 0.06 -0.04 -0.04 2.03 1.66 1jeqA1 PRO 438 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 1jeqA1 PRO 438 HD3 -0.06 0.39 0.13 -0.04 3.65 4.07 1jeqA1 PHE 439 H 0.17 0.09 0.17 -0.55 8.34 8.22 1jeqA1 PHE 439 HA 0.01 0.19 0.66 -0.75 4.62 4.72 1jeqA1 PHE 439 HB2 -0.04 0.00 0.13 -0.04 3.15 3.20 1jeqA1 PHE 439 HB3 -0.04 -0.13 0.16 -0.04 3.06 3.01 1jeqA1 PHE 439 HD2 -0.25 -0.03 0.08 -0.04 7.28 7.04 1jeqA1 PHE 439 HE2 -0.67 0.08 0.06 -0.04 7.38 6.80 1jeqA1 PHE 439 HZ -0.50 0.08 -0.04 -0.04 7.32 6.82 1jeqA1 ALA 440 H 0.20 0.16 0.15 -0.55 8.40 8.37 1jeqA1 ALA 440 HA 0.06 0.11 0.38 -0.75 4.34 4.14 1jeqA1 ALA 440 HB3 0.06 0.01 0.11 -0.04 1.41 1.54 1jeqA1 ASP 441 H 0.09 0.02 -0.22 -0.55 8.40 7.75 1jeqA1 ASP 441 HA 0.04 0.10 0.35 -0.75 4.63 4.36 1jeqA1 ASP 441 HB2 0.06 0.01 -0.08 -0.04 2.71 2.67 1jeqA1 ASP 441 HB3 0.03 0.04 0.07 -0.04 2.70 2.79 1jeqA1 ASP 442 H 0.10 0.34 -0.48 -0.55 8.40 7.82 1jeqA1 ASP 442 HA 0.05 0.12 0.66 -0.75 4.63 4.71 1jeqA1 ASP 442 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 1jeqA1 ASP 442 HB3 0.04 0.05 0.10 -0.04 2.70 2.85 1jeqA1 LYS 443 H 0.03 0.33 -0.21 -0.55 8.42 8.01 1jeqA1 LYS 443 HA 0.01 0.09 0.61 -0.75 4.32 4.27 1jeqA1 LYS 443 HB2 0.02 0.14 0.14 -0.04 1.87 2.13 1jeqA1 LYS 443 HB3 0.03 -0.08 -0.08 -0.04 1.79 1.61 1jeqA1 LYS 443 HG2 -0.09 0.03 -0.04 -0.04 1.46 1.31 1jeqA1 LYS 443 HG3 -0.08 0.04 -0.11 -0.04 1.46 1.27 1jeqA1 LYS 443 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1jeqA1 LYS 443 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.59 1jeqA1 LYS 443 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.82 1jeqA1 LYS 443 HE3 -0.15 0.06 -0.09 -0.04 2.99 2.77 1jeqA1 ARG 444 H 0.04 0.22 0.05 -0.55 8.46 8.22 1jeqA1 ARG 444 HA 0.03 0.13 0.83 -0.75 4.34 4.58 1jeqA1 ARG 444 HB2 0.03 -0.01 0.12 -0.04 1.90 2.01 1jeqA1 ARG 444 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 1jeqA1 ARG 444 HG2 0.03 -0.06 -0.01 -0.04 1.67 1.59 1jeqA1 ARG 444 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 1jeqA1 ARG 444 HD2 0.03 0.25 -0.53 -0.04 3.22 2.92 1jeqA1 ARG 444 HD3 0.03 0.05 -0.29 -0.04 3.22 2.97 1jeqA1 LYS 445 H 0.04 0.11 0.00 -0.55 8.42 8.01 1jeqA1 LYS 445 HA 0.05 0.07 0.43 -0.75 4.32 4.12 1jeqA1 LYS 445 HB2 0.05 -0.00 0.05 -0.04 1.87 1.93 1jeqA1 LYS 445 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1jeqA1 LYS 445 HG2 0.08 0.07 -0.08 -0.04 1.46 1.49 1jeqA1 LYS 445 HG3 0.07 -0.01 0.11 -0.04 1.46 1.58 1jeqA1 LYS 445 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1jeqA1 LYS 445 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.62 1jeqA1 LYS 445 HE2 0.13 0.08 -0.04 -0.04 2.99 3.12 1jeqA1 LYS 445 HE3 0.07 0.01 0.01 -0.04 2.99 3.03 1jeqA1 MET 446 H 0.07 0.15 0.16 -0.55 8.47 8.31 1jeqA1 MET 446 HA 0.05 0.23 0.99 -0.75 4.52 5.03 1jeqA1 MET 446 HB2 0.07 -0.08 0.07 -0.04 2.15 2.16 1jeqA1 MET 446 HB3 0.06 0.14 0.02 -0.04 2.03 2.20 1jeqA1 MET 446 HG2 0.04 0.01 -0.01 -0.04 2.63 2.63 1jeqA1 MET 446 HG3 0.04 0.13 -0.44 -0.04 2.56 2.26 1jeqA1 MET 446 HE3 0.04 -0.01 -0.00 -0.04 2.10 2.08 1jeqA1 PRO 447 HA -0.04 0.04 0.48 -0.51 4.44 4.40 1jeqA1 PRO 447 HB2 -0.17 0.05 0.04 -0.04 2.28 2.15 1jeqA1 PRO 447 HB3 -0.07 -0.00 0.09 -0.04 2.02 2.00 1jeqA1 PRO 447 HG2 -0.03 0.02 -0.09 -0.04 2.03 1.89 1jeqA1 PRO 447 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 1jeqA1 PRO 447 HD2 0.02 0.11 0.23 -0.04 3.68 4.01 1jeqA1 PRO 447 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1jeqA1 PHE 448 H -1.07 0.21 0.24 -0.55 8.34 7.17 1jeqA1 PHE 448 HA 0.01 0.14 0.82 -0.75 4.62 4.83 1jeqA1 PHE 448 HB2 0.01 0.03 0.03 -0.04 3.15 3.18 1jeqA1 PHE 448 HB3 0.01 0.06 -0.13 -0.04 3.06 2.96 1jeqA1 PHE 448 HD2 0.01 0.32 -0.04 -0.04 7.28 7.52 1jeqA1 PHE 448 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 1jeqA1 PHE 448 HZ 0.01 -0.03 0.02 -0.04 7.32 7.27 1jeqA1 THR 449 H 0.12 0.10 0.03 -0.55 8.28 7.98 1jeqA1 THR 449 HA -0.04 0.14 0.71 -0.75 4.39 4.44 1jeqA1 THR 449 HB 0.04 -0.16 0.24 -0.04 4.32 4.40 1jeqA1 THR 449 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1jeqA1 GLU 450 H 0.06 0.12 0.13 -0.55 8.60 8.36 1jeqA1 GLU 450 HA 0.15 0.18 0.81 -0.75 4.29 4.67 1jeqA1 GLU 450 HB2 0.05 -0.03 0.08 -0.04 2.09 2.15 1jeqA1 GLU 450 HB3 0.05 0.09 -0.04 -0.04 1.99 2.05 1jeqA1 GLU 450 HG2 0.09 0.03 0.00 -0.04 2.34 2.42 1jeqA1 GLU 450 HG3 0.06 -0.03 -0.06 -0.04 2.34 2.27 1jeqA1 LYS 451 H 0.06 0.13 0.13 -0.55 8.42 8.19 1jeqA1 LYS 451 HA 0.04 0.08 0.53 -0.75 4.32 4.22 1jeqA1 LYS 451 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 1jeqA1 LYS 451 HB3 0.01 -0.01 0.16 -0.04 1.79 1.91 1jeqA1 LYS 451 HG2 0.01 -0.07 -0.24 -0.04 1.46 1.12 1jeqA1 LYS 451 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 1jeqA1 LYS 451 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.65 1jeqA1 LYS 451 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1jeqA1 LYS 451 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1jeqA1 LYS 451 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 1jeqA1 ILE 452 H 0.03 0.21 0.10 -0.55 8.25 8.04 1jeqA1 ILE 452 HA 0.02 0.15 0.87 -0.75 4.18 4.46 1jeqA1 ILE 452 HB 0.03 -0.01 0.19 -0.04 1.89 2.05 1jeqA1 ILE 452 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 1jeqA1 ILE 452 HG13 0.03 0.08 -0.34 -0.04 1.21 0.94 1jeqA1 ILE 452 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1jeqA1 ILE 452 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 1jeqA1 MET 453 H 0.01 0.16 -0.02 -0.55 8.47 8.08 1jeqA1 MET 453 HA 0.01 0.05 0.52 -0.75 4.52 4.34 1jeqA1 MET 453 HB2 0.00 -0.03 0.06 -0.04 2.15 2.15 1jeqA1 MET 453 HB3 0.00 0.05 -0.02 -0.04 2.03 2.02 1jeqA1 MET 453 HG2 0.00 0.10 0.02 -0.04 2.63 2.71 1jeqA1 MET 453 HG3 0.00 -0.04 0.07 -0.04 2.56 2.55 1jeqA1 MET 453 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.05 1jeqA1 ALA 454 H 0.01 0.07 0.17 -0.55 8.40 8.10 1jeqA1 ALA 454 HA -0.01 0.16 0.57 -0.75 4.34 4.31 1jeqA1 ALA 454 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 1jeqA1 THR 455 H -0.01 0.14 0.22 -0.55 8.28 8.08 1jeqA1 THR 455 HA -0.00 0.29 0.76 -0.75 4.39 4.68 1jeqA1 THR 455 HB -0.01 0.03 0.15 -0.04 4.32 4.45 1jeqA1 THR 455 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 1jeqA1 PRO 456 HA 0.00 0.06 0.39 -0.51 4.44 4.39 1jeqA1 PRO 456 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 1jeqA1 PRO 456 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1jeqA1 PRO 456 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1jeqA1 PRO 456 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1jeqA1 PRO 456 HD2 -0.00 0.12 0.28 -0.04 3.68 4.04 1jeqA1 PRO 456 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 1jeqA1 GLU 457 H -0.01 0.09 -0.35 -0.55 8.60 7.79 1jeqA1 GLU 457 HA 0.00 0.12 0.50 -0.75 4.29 4.15 1jeqA1 GLU 457 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.11 1jeqA1 GLU 457 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 1jeqA1 GLU 457 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1jeqA1 GLU 457 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1jeqA1 GLN 458 H -0.00 0.24 -0.09 -0.55 8.47 8.07 1jeqA1 GLN 458 HA 0.02 0.11 0.52 -0.75 4.36 4.26 1jeqA1 GLN 458 HB2 0.00 -0.01 0.20 -0.04 2.15 2.30 1jeqA1 GLN 458 HB3 -0.00 0.05 0.01 -0.04 2.02 2.04 1jeqA1 GLN 458 HG2 -0.13 0.12 -0.01 -0.04 2.40 2.33 1jeqA1 GLN 458 HG3 -0.05 -0.15 0.09 -0.04 2.39 2.23 1jeqA1 GLN 458 HE21 -0.09 -0.06 0.15 -0.04 6.97 6.93 1jeqA1 GLN 458 HE22 -0.13 0.86 0.26 -0.04 7.69 8.65 1jeqA1 VAL 459 H 0.03 0.46 -0.02 -0.55 8.24 8.16 1jeqA1 VAL 459 HA 0.04 0.03 0.32 -0.75 4.13 3.77 1jeqA1 VAL 459 HB 0.01 0.05 0.02 -0.04 2.12 2.16 1jeqA1 VAL 459 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1jeqA1 VAL 459 HG23 0.02 0.02 -0.10 -0.04 0.95 0.84 1jeqA1 GLY 460 H 0.02 0.30 -0.66 -0.55 8.43 7.54 1jeqA1 GLY 460 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1jeqA1 GLY 460 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 1jeqA1 LYS 461 H 0.07 0.43 0.02 -0.55 8.42 8.39 1jeqA1 LYS 461 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 1jeqA1 LYS 461 HB2 0.22 0.10 0.19 -0.04 1.87 2.34 1jeqA1 LYS 461 HB3 0.24 -0.03 -0.02 -0.04 1.79 1.94 1jeqA1 LYS 461 HG2 0.05 0.01 0.07 -0.04 1.46 1.55 1jeqA1 LYS 461 HG3 0.07 0.08 -0.03 -0.04 1.46 1.53 1jeqA1 LYS 461 HD2 0.08 0.02 -0.06 -0.04 1.69 1.69 1jeqA1 LYS 461 HD3 0.05 -0.05 0.05 -0.04 1.68 1.68 1jeqA1 LYS 461 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1jeqA1 LYS 461 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 1jeqA1 MET 462 H 0.08 0.53 -0.28 -0.55 8.47 8.25 1jeqA1 MET 462 HA -0.26 0.02 0.49 -0.75 4.52 4.02 1jeqA1 MET 462 HB2 -0.03 0.00 0.03 -0.04 2.15 2.11 1jeqA1 MET 462 HB3 -0.03 0.08 0.10 -0.04 2.03 2.14 1jeqA1 MET 462 HG2 -0.14 -0.01 -0.03 -0.04 2.63 2.41 1jeqA1 MET 462 HG3 -0.11 -0.00 -0.10 -0.04 2.56 2.30 1jeqA1 MET 462 HE3 -1.08 0.00 -0.05 -0.04 2.10 0.93 1jeqA1 LYS 463 H -0.01 0.76 0.02 -0.55 8.42 8.63 1jeqA1 LYS 463 HA -0.03 -0.02 0.36 -0.75 4.32 3.87 1jeqA1 LYS 463 HB2 -0.00 0.21 0.23 -0.04 1.87 2.27 1jeqA1 LYS 463 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 1jeqA1 LYS 463 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1jeqA1 LYS 463 HG3 -0.00 0.16 -0.01 -0.04 1.46 1.56 1jeqA1 LYS 463 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1jeqA1 LYS 463 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1jeqA1 LYS 463 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1jeqA1 LYS 463 HE3 -0.00 -0.03 -0.11 -0.04 2.99 2.80 1jeqA1 ALA 464 H -0.01 0.50 -0.16 -0.55 8.40 8.19 1jeqA1 ALA 464 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1jeqA1 ALA 464 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1jeqA1 ILE 465 H -0.06 0.44 -0.19 -0.55 8.25 7.89 1jeqA1 ILE 465 HA -0.04 -0.00 0.41 -0.75 4.18 3.79 1jeqA1 ILE 465 HB -0.16 0.13 0.17 -0.04 1.89 1.99 1jeqA1 ILE 465 HG12 -0.06 -0.09 -0.00 -0.04 1.49 1.29 1jeqA1 ILE 465 HG13 -0.09 0.40 0.14 -0.04 1.21 1.62 1jeqA1 ILE 465 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.65 1jeqA1 ILE 465 HD13 -0.25 -0.02 -0.10 -0.04 0.88 0.47 1jeqA1 VAL 466 H -0.06 0.68 -0.09 -0.55 8.24 8.22 1jeqA1 VAL 466 HA -0.04 -0.00 0.34 -0.75 4.13 3.68 1jeqA1 VAL 466 HB -0.04 0.14 0.18 -0.04 2.12 2.36 1jeqA1 VAL 466 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.71 1jeqA1 VAL 466 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 1jeqA1 GLU 467 H -0.02 0.53 -0.15 -0.55 8.60 8.42 1jeqA1 GLU 467 HA -0.01 0.01 0.44 -0.75 4.29 3.97 1jeqA1 GLU 467 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 1jeqA1 GLU 467 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.93 1jeqA1 GLU 467 HG2 -0.02 -0.07 -0.02 -0.04 2.34 2.20 1jeqA1 GLU 467 HG3 -0.02 0.32 0.05 -0.04 2.34 2.65 1jeqA1 LYS 468 H -0.01 0.44 -0.13 -0.55 8.42 8.17 1jeqA1 LYS 468 HA 0.01 -0.01 0.46 -0.75 4.32 4.03 1jeqA1 LYS 468 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1jeqA1 LYS 468 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1jeqA1 LYS 468 HG2 -0.00 0.26 0.11 -0.04 1.46 1.78 1jeqA1 LYS 468 HG3 0.00 -0.02 0.07 -0.04 1.46 1.48 1jeqA1 LYS 468 HD2 0.01 0.04 0.08 -0.04 1.69 1.78 1jeqA1 LYS 468 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1jeqA1 LYS 468 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1jeqA1 LYS 468 HE3 0.00 -0.03 0.02 -0.04 2.99 2.93 1jeqA1 LEU 469 H 0.01 0.36 -0.51 -0.55 8.37 7.69 1jeqA1 LEU 469 HA 0.07 0.13 0.78 -0.75 4.35 4.57 1jeqA1 LEU 469 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 1jeqA1 LEU 469 HB3 0.08 -0.10 0.14 -0.04 1.64 1.71 1jeqA1 LEU 469 HG 0.01 0.08 -0.10 -0.04 1.64 1.58 1jeqA1 LEU 469 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 1jeqA1 LEU 469 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 1jeqA1 ARG 470 H 0.04 0.34 -0.44 -0.55 8.46 7.84 1jeqA1 ARG 470 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1jeqA1 ARG 470 HB2 0.01 0.18 0.19 -0.04 1.90 2.24 1jeqA1 ARG 470 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.73 1jeqA1 ARG 470 HG2 -0.02 -0.09 0.07 -0.04 1.67 1.58 1jeqA1 ARG 470 HG3 -0.04 -0.00 0.06 -0.04 1.67 1.66 1jeqA1 ARG 470 HD2 -0.00 0.06 0.03 -0.04 3.22 3.27 1jeqA1 ARG 470 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 1jeqA1 PHE 471 H -0.09 0.27 0.22 -0.55 8.34 8.19 1jeqA1 PHE 471 HA 0.01 -0.00 0.31 -0.75 4.62 4.19 1jeqA1 PHE 471 HB2 0.02 -0.09 0.14 -0.04 3.15 3.18 1jeqA1 PHE 471 HB3 0.03 0.36 -0.16 -0.04 3.06 3.25 1jeqA1 PHE 471 HD2 0.05 0.15 -0.36 -0.04 7.28 7.08 1jeqA1 PHE 471 HE2 0.17 -0.03 -0.17 -0.04 7.38 7.31 1jeqA1 PHE 471 HZ 0.31 -0.02 -0.09 -0.04 7.32 7.48 1jeqA1 THR 472 H 0.30 0.15 0.11 -0.55 8.28 8.28 1jeqA1 THR 472 HA 0.02 0.15 0.84 -0.75 4.39 4.65 1jeqA1 THR 472 HB 0.09 -0.03 0.13 -0.04 4.32 4.47 1jeqA1 THR 472 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1jeqA1 TYR 473 H 0.07 0.19 0.17 -0.55 8.29 8.16 1jeqA1 TYR 473 HA 0.33 0.12 0.67 -0.75 4.56 4.93 1jeqA1 TYR 473 HB2 -0.05 0.05 0.01 -0.04 3.06 3.03 1jeqA1 TYR 473 HB3 -0.05 -0.00 0.11 -0.04 2.98 2.99 1jeqA1 TYR 473 HD2 0.24 0.00 -0.12 -0.04 7.15 7.23 1jeqA1 TYR 473 HE2 0.21 -0.00 -0.10 -0.04 6.85 6.92 1jeqA1 ARG 474 H -0.52 0.30 0.20 -0.55 8.46 7.89 1jeqA1 ARG 474 HA -0.28 0.14 0.67 -0.75 4.34 4.12 1jeqA1 ARG 474 HB2 -0.13 0.07 -0.00 -0.04 1.90 1.80 1jeqA1 ARG 474 HB3 -0.15 0.06 -0.11 -0.04 1.80 1.56 1jeqA1 ARG 474 HG2 -0.20 -0.11 -0.21 -0.04 1.67 1.11 1jeqA1 ARG 474 HG3 -0.15 -0.01 -0.06 -0.04 1.67 1.41 1jeqA1 ARG 474 HD2 -0.10 0.03 -0.07 -0.04 3.22 3.03 1jeqA1 ARG 474 HD3 -0.12 0.04 -0.11 -0.04 3.22 2.98 1jeqA1 SER 475 H -0.23 0.22 0.10 -0.55 8.46 8.01 1jeqA1 SER 475 HA -0.21 0.08 0.40 -0.75 4.49 4.02 1jeqA1 SER 475 HB2 0.01 0.05 0.08 -0.04 3.95 4.06 1jeqA1 SER 475 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1jeqA1 ASP 476 H -0.15 0.03 -0.42 -0.55 8.40 7.31 1jeqA1 ASP 476 HA -0.04 0.24 0.69 -0.75 4.63 4.76 1jeqA1 ASP 476 HB2 -0.06 0.04 0.08 -0.04 2.71 2.73 1jeqA1 ASP 476 HB3 -0.07 -0.00 -0.01 -0.04 2.70 2.58 1jeqA1 SER 477 H -0.19 0.39 -0.46 -0.55 8.46 7.65 1jeqA1 SER 477 HA -0.31 0.01 0.36 -0.75 4.49 3.79 1jeqA1 SER 477 HB2 -0.37 0.01 0.10 -0.04 3.95 3.65 1jeqA1 SER 477 HB3 -1.09 -0.02 -0.01 -0.04 3.93 2.78 1jeqA1 PHE 478 H 0.17 0.19 -0.08 -0.55 8.34 8.06 1jeqA1 PHE 478 HA -0.01 0.21 1.14 -0.75 4.62 5.21 1jeqA1 PHE 478 HB2 0.04 0.00 -0.05 -0.04 3.15 3.10 1jeqA1 PHE 478 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.01 1jeqA1 PHE 478 HD2 0.06 -0.02 -0.15 -0.04 7.28 7.13 1jeqA1 PHE 478 HE2 0.18 0.05 -0.07 -0.04 7.38 7.50 1jeqA1 PHE 478 HZ 0.11 0.01 -0.07 -0.04 7.32 7.33 1jeqA1 GLU 479 H 0.11 0.09 0.16 -0.55 8.60 8.42 1jeqA1 GLU 479 HA 0.06 0.19 0.68 -0.75 4.29 4.47 1jeqA1 GLU 479 HB2 0.05 -0.06 0.03 -0.04 2.09 2.07 1jeqA1 GLU 479 HB3 0.05 0.01 -0.00 -0.04 1.99 2.00 1jeqA1 GLU 479 HG2 0.01 0.08 -0.06 -0.04 2.34 2.33 1jeqA1 GLU 479 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 1jeqA1 ASN 480 H 0.06 0.19 0.12 -0.55 8.53 8.35 1jeqA1 ASN 480 HA 0.06 0.18 0.55 -0.75 4.76 4.79 1jeqA1 ASN 480 HB2 0.05 0.13 0.13 -0.04 2.88 3.16 1jeqA1 ASN 480 HB3 0.07 -0.02 0.21 -0.04 2.79 3.01 1jeqA1 ASN 480 HD21 0.03 0.04 0.04 -0.04 7.03 7.09 1jeqA1 ASN 480 HD22 0.04 0.10 0.06 -0.04 7.74 7.91 1jeqA1 PRO 481 HA 0.05 0.03 0.32 -0.51 4.44 4.32 1jeqA1 PRO 481 HB2 0.02 0.01 0.08 -0.04 2.28 2.36 1jeqA1 PRO 481 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 1jeqA1 PRO 481 HG2 0.01 0.09 0.10 -0.04 2.03 2.20 1jeqA1 PRO 481 HG3 0.04 -0.05 0.15 -0.04 2.03 2.13 1jeqA1 PRO 481 HD2 0.03 0.09 0.22 -0.04 3.68 3.97 1jeqA1 PRO 481 HD3 0.05 0.41 0.43 -0.04 3.65 4.49 1jeqA1 VAL 482 H 0.03 0.14 -0.15 -0.55 8.24 7.72 1jeqA1 VAL 482 HA 0.03 0.09 0.48 -0.75 4.13 3.98 1jeqA1 VAL 482 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1jeqA1 VAL 482 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.81 1jeqA1 VAL 482 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1jeqA1 LEU 483 H 0.07 0.09 -0.11 -0.55 8.37 7.88 1jeqA1 LEU 483 HA 0.16 0.08 0.37 -0.75 4.35 4.21 1jeqA1 LEU 483 HB2 0.13 -0.02 0.13 -0.04 1.64 1.83 1jeqA1 LEU 483 HB3 0.27 0.07 -0.02 -0.04 1.64 1.92 1jeqA1 LEU 483 HG 0.08 -0.10 0.02 -0.04 1.64 1.60 1jeqA1 LEU 483 HD13 0.09 0.06 -0.04 -0.04 0.93 1.00 1jeqA1 LEU 483 HD23 0.19 0.02 -0.20 -0.04 0.89 0.86 1jeqA1 GLN 484 H 0.11 0.52 -0.22 -0.55 8.47 8.33 1jeqA1 GLN 484 HA 0.14 0.04 0.32 -0.75 4.36 4.10 1jeqA1 GLN 484 HB2 0.07 0.10 0.06 -0.04 2.15 2.33 1jeqA1 GLN 484 HB3 0.06 -0.05 -0.04 -0.04 2.02 1.95 1jeqA1 GLN 484 HG2 0.07 0.18 -0.14 -0.04 2.40 2.47 1jeqA1 GLN 484 HG3 0.05 -0.06 -0.11 -0.04 2.39 2.23 1jeqA1 GLN 484 HE21 0.02 0.06 -0.04 -0.04 6.97 6.97 1jeqA1 GLN 484 HE22 0.05 -0.09 -0.01 -0.04 7.69 7.60 1jeqA1 GLN 485 H 0.07 0.49 -0.08 -0.55 8.47 8.40 1jeqA1 GLN 485 HA 0.05 -0.07 0.38 -0.75 4.36 3.97 1jeqA1 GLN 485 HB2 0.04 0.07 0.19 -0.04 2.15 2.41 1jeqA1 GLN 485 HB3 0.05 0.10 0.21 -0.04 2.02 2.35 1jeqA1 GLN 485 HG2 0.03 -0.01 0.00 -0.04 2.40 2.37 1jeqA1 GLN 485 HG3 0.03 0.02 -0.13 -0.04 2.39 2.27 1jeqA1 GLN 485 HE21 0.02 -0.10 0.06 -0.04 6.97 6.91 1jeqA1 GLN 485 HE22 0.03 0.04 0.06 -0.04 7.69 7.77 1jeqA1 HIS 486 H 0.13 0.67 -0.09 -0.55 8.41 8.57 1jeqA1 HIS 486 HA -0.09 -0.03 0.39 -0.75 4.63 4.16 1jeqA1 HIS 486 HB2 -0.11 -0.02 0.12 -0.04 3.26 3.21 1jeqA1 HIS 486 HB3 -0.19 0.10 0.25 -0.04 3.20 3.32 1jeqA1 HIS 486 HD2 -1.60 0.03 0.00 -0.04 6.97 5.36 1jeqA1 HIS 486 HE1 -0.15 -0.01 -0.04 -0.04 7.75 7.51 1jeqA1 PHE 487 H 0.19 0.62 0.10 -0.55 8.34 8.69 1jeqA1 PHE 487 HA -0.14 -0.00 0.40 -0.75 4.62 4.12 1jeqA1 PHE 487 HB2 0.04 0.08 0.10 -0.04 3.15 3.32 1jeqA1 PHE 487 HB3 0.01 -0.06 0.02 -0.04 3.06 2.99 1jeqA1 PHE 487 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 1jeqA1 PHE 487 HE2 0.08 0.02 0.04 -0.04 7.38 7.48 1jeqA1 PHE 487 HZ 0.09 0.15 0.15 -0.04 7.32 7.68 1jeqA1 ARG 488 H 0.11 0.75 -0.25 -0.55 8.46 8.51 1jeqA1 ARG 488 HA 0.06 -0.00 0.51 -0.75 4.34 4.15 1jeqA1 ARG 488 HB2 0.06 0.12 0.09 -0.04 1.90 2.13 1jeqA1 ARG 488 HB3 0.03 0.04 0.12 -0.04 1.80 1.95 1jeqA1 ARG 488 HG2 0.02 0.53 0.16 -0.04 1.67 2.34 1jeqA1 ARG 488 HG3 0.02 -0.24 0.09 -0.04 1.67 1.50 1jeqA1 ARG 488 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1jeqA1 ARG 488 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1jeqA1 ASN 489 H -0.01 0.72 0.03 -0.55 8.53 8.72 1jeqA1 ASN 489 HA -0.02 -0.08 0.45 -0.75 4.76 4.35 1jeqA1 ASN 489 HB2 -0.07 0.25 0.26 -0.04 2.88 3.27 1jeqA1 ASN 489 HB3 -0.05 -0.05 -0.02 -0.04 2.79 2.63 1jeqA1 ASN 489 HD21 0.01 -0.12 -0.03 -0.04 7.03 6.84 1jeqA1 ASN 489 HD22 0.00 0.14 -0.10 -0.04 7.74 7.74 1jeqA1 LEU 490 H -0.16 0.74 0.05 -0.55 8.37 8.45 1jeqA1 LEU 490 HA -0.11 -0.01 0.34 -0.75 4.35 3.82 1jeqA1 LEU 490 HB2 -0.41 0.14 0.06 -0.04 1.64 1.39 1jeqA1 LEU 490 HB3 -0.05 0.05 -0.01 -0.04 1.64 1.59 1jeqA1 LEU 490 HG -0.08 -0.03 0.01 -0.04 1.64 1.50 1jeqA1 LEU 490 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.69 1jeqA1 LEU 490 HD23 -0.41 0.01 -0.05 -0.04 0.89 0.40 1jeqA1 GLU 491 H 0.01 0.48 -0.50 -0.55 8.60 8.04 1jeqA1 GLU 491 HA 0.03 -0.02 0.44 -0.75 4.29 3.99 1jeqA1 GLU 491 HB2 0.05 0.21 0.18 -0.04 2.09 2.50 1jeqA1 GLU 491 HB3 0.02 0.04 0.18 -0.04 1.99 2.18 1jeqA1 GLU 491 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.19 1jeqA1 GLU 491 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 1jeqA1 ALA 492 H 0.00 0.53 0.04 -0.55 8.40 8.42 1jeqA1 ALA 492 HA -0.00 -0.04 0.29 -0.75 4.34 3.84 1jeqA1 ALA 492 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1jeqA1 LEU 493 H -0.02 0.57 -0.41 -0.55 8.37 7.97 1jeqA1 LEU 493 HA -0.01 0.07 0.42 -0.75 4.35 4.08 1jeqA1 LEU 493 HB2 -0.03 0.11 0.09 -0.04 1.64 1.76 1jeqA1 LEU 493 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1jeqA1 LEU 493 HG -0.03 0.08 -0.08 -0.04 1.64 1.57 1jeqA1 LEU 493 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 1jeqA1 LEU 493 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1jeqA1 ALA 494 H -0.00 0.59 0.05 -0.55 8.40 8.48 1jeqA1 ALA 494 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1jeqA1 ALA 494 HB3 0.02 -0.01 0.18 -0.04 1.41 1.56 1jeqA1 LEU 495 H 0.00 0.40 -0.67 -0.55 8.37 7.55 1jeqA1 LEU 495 HA 0.01 0.10 0.75 -0.75 4.35 4.46 1jeqA1 LEU 495 HB2 0.00 0.09 -0.01 -0.04 1.64 1.68 1jeqA1 LEU 495 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 1jeqA1 LEU 495 HG 0.01 0.01 -0.18 -0.04 1.64 1.43 1jeqA1 LEU 495 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1jeqA1 LEU 495 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.59 1jeqA1 ASP 496 H 0.00 0.55 -0.33 -0.55 8.40 8.08 1jeqA1 ASP 496 HA -0.00 0.04 0.33 -0.75 4.63 4.25 1jeqA1 ASP 496 HB2 0.00 -0.03 -0.19 -0.04 2.71 2.45 1jeqA1 ASP 496 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 1jeqA1 LEU 497 H -0.00 0.55 -0.44 -0.55 8.37 7.93 1jeqA1 LEU 497 HA -0.00 0.02 0.49 -0.75 4.35 4.10 1jeqA1 LEU 497 HB2 -0.00 0.15 0.13 -0.04 1.64 1.88 1jeqA1 LEU 497 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 1jeqA1 LEU 497 HG -0.00 0.07 0.01 -0.04 1.64 1.67 1jeqA1 LEU 497 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1jeqA1 LEU 497 HD23 -0.01 -0.02 0.07 -0.04 0.89 0.90 1jeqA1 MET 498 H -0.00 0.06 0.16 -0.55 8.47 8.14 1jeqA1 MET 498 HA -0.00 0.06 0.36 -0.75 4.52 4.18 1jeqA1 MET 498 HB2 -0.00 -0.05 0.13 -0.04 2.15 2.18 1jeqA1 MET 498 HB3 -0.00 -0.02 0.03 -0.04 2.03 2.01 1jeqA1 MET 498 HG2 -0.00 0.02 0.08 -0.04 2.63 2.68 1jeqA1 MET 498 HG3 -0.00 0.01 0.16 -0.04 2.56 2.68 1jeqA1 MET 498 HE3 -0.00 0.00 0.04 -0.04 2.10 2.10 1jeqA1 GLU 499 H -0.00 0.18 -0.06 -0.55 8.60 8.16 1jeqA1 GLU 499 HA -0.00 0.18 0.52 -0.75 4.29 4.23 1jeqA1 GLU 499 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.18 1jeqA1 GLU 499 HB3 -0.00 -0.01 -0.23 -0.04 1.99 1.72 1jeqA1 GLU 499 HG2 -0.00 -0.12 -0.11 -0.04 2.34 2.07 1jeqA1 GLU 499 HG3 -0.00 0.16 -0.44 -0.04 2.34 2.02 1jeqA1 PRO 500 HA -0.00 0.15 0.64 -0.51 4.44 4.72 1jeqA1 PRO 500 HB2 -0.00 -0.00 -0.10 -0.04 2.28 2.13 1jeqA1 PRO 500 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1jeqA1 PRO 500 HG2 -0.00 -0.02 -0.06 -0.04 2.03 1.91 1jeqA1 PRO 500 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 1jeqA1 PRO 500 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 1jeqA1 PRO 500 HD3 -0.01 0.19 0.08 -0.04 3.65 3.88 1jeqA1 GLU 501 H 0.00 0.19 0.01 -0.55 8.60 8.26 1jeqA1 GLU 501 HA 0.00 0.16 0.73 -0.75 4.29 4.43 1jeqA1 GLU 501 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 1jeqA1 GLU 501 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 1jeqA1 GLU 501 HG2 0.01 0.01 -0.41 -0.04 2.34 1.90 1jeqA1 GLU 501 HG3 0.00 0.02 -0.11 -0.04 2.34 2.22 1jeqA1 GLN 502 H 0.00 0.23 0.01 -0.55 8.47 8.17 1jeqA1 GLN 502 HA 0.01 -0.02 0.35 -0.75 4.36 3.95 1jeqA1 GLN 502 HB2 0.01 -0.01 0.17 -0.04 2.15 2.28 1jeqA1 GLN 502 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1jeqA1 GLN 502 HG2 0.00 0.04 0.07 -0.04 2.40 2.48 1jeqA1 GLN 502 HG3 0.00 -0.01 0.03 -0.04 2.39 2.38 1jeqA1 GLN 502 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 1jeqA1 GLN 502 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1jeqA1 ALA 503 H 0.02 0.08 0.23 -0.55 8.40 8.18 1jeqA1 ALA 503 HA 0.01 0.06 0.27 -0.75 4.34 3.92 1jeqA1 ALA 503 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1jeqA1 VAL 504 H 0.01 0.16 0.10 -0.55 8.24 7.96 1jeqA1 VAL 504 HA 0.01 0.20 0.89 -0.75 4.13 4.48 1jeqA1 VAL 504 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1jeqA1 VAL 504 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1jeqA1 VAL 504 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 1jeqA1 ASP 505 H 0.02 0.22 0.03 -0.55 8.40 8.12 1jeqA1 ASP 505 HA 0.04 0.01 0.47 -0.75 4.63 4.39 1jeqA1 ASP 505 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1jeqA1 ASP 505 HB3 0.02 0.02 0.17 -0.04 2.70 2.87 1jeqA1 LEU 506 H 0.06 0.19 0.34 -0.55 8.37 8.42 1jeqA1 LEU 506 HA 0.05 0.13 0.51 -0.75 4.35 4.28 1jeqA1 LEU 506 HB2 0.19 -0.01 0.06 -0.04 1.64 1.84 1jeqA1 LEU 506 HB3 0.04 0.04 0.14 -0.04 1.64 1.82 1jeqA1 LEU 506 HG 0.05 -0.00 0.25 -0.04 1.64 1.90 1jeqA1 LEU 506 HD13 -0.00 -0.05 0.13 -0.04 0.93 0.97 1jeqA1 LEU 506 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1jeqA1 THR 507 H 0.09 -0.02 -0.07 -0.55 8.28 7.73 1jeqA1 THR 507 HA 0.00 0.11 0.37 -0.75 4.39 4.11 1jeqA1 THR 507 HB -0.10 0.04 0.08 -0.04 4.32 4.30 1jeqA1 THR 507 HG23 0.04 -0.03 0.09 -0.04 1.22 1.28 1jeqA1 LEU 508 H 0.03 0.08 -0.69 -0.55 8.37 7.25 1jeqA1 LEU 508 HA 0.00 0.09 0.50 -0.75 4.35 4.19 1jeqA1 LEU 508 HB2 0.02 0.17 0.04 -0.04 1.64 1.82 1jeqA1 LEU 508 HB3 0.01 0.03 -0.02 -0.04 1.64 1.63 1jeqA1 LEU 508 HG 0.01 -0.13 -0.03 -0.04 1.64 1.45 1jeqA1 LEU 508 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1jeqA1 LEU 508 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1jeqA1 PRO 509 HA 0.02 0.12 0.54 -0.51 4.44 4.61 1jeqA1 PRO 509 HB2 0.01 -0.07 -0.02 -0.04 2.28 2.16 1jeqA1 PRO 509 HB3 0.02 0.08 0.03 -0.04 2.02 2.10 1jeqA1 PRO 509 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1jeqA1 PRO 509 HG3 0.00 0.13 0.07 -0.04 2.03 2.19 1jeqA1 PRO 509 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1jeqA1 PRO 509 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1jeqA1 LYS 510 H 0.01 0.24 0.12 -0.55 8.42 8.23 1jeqA1 LYS 510 HA 0.00 0.07 0.48 -0.75 4.32 4.12 1jeqA1 LYS 510 HB2 -0.01 0.02 0.24 -0.04 1.87 2.08 1jeqA1 LYS 510 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 1jeqA1 LYS 510 HG2 -0.01 0.00 0.03 -0.04 1.46 1.45 1jeqA1 LYS 510 HG3 -0.01 0.14 0.10 -0.04 1.46 1.66 1jeqA1 LYS 510 HD2 -0.05 0.03 0.07 -0.04 1.69 1.70 1jeqA1 LYS 510 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.60 1jeqA1 LYS 510 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 1jeqA1 LYS 510 HE3 -0.04 0.13 0.05 -0.04 2.99 3.09 1jeqA1 VAL 511 H 0.01 0.46 0.23 -0.55 8.24 8.39 1jeqA1 VAL 511 HA 0.01 0.08 0.29 -0.75 4.13 3.76 1jeqA1 VAL 511 HB 0.01 -0.06 0.19 -0.04 2.12 2.21 1jeqA1 VAL 511 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 1jeqA1 VAL 511 HG23 0.01 0.10 0.04 -0.04 0.95 1.06 1jeqA1 GLU 512 H 0.01 0.15 0.03 -0.55 8.60 8.24 1jeqA1 GLU 512 HA 0.01 0.07 0.36 -0.75 4.29 3.97 1jeqA1 GLU 512 HB2 0.00 -0.02 0.04 -0.04 2.09 2.08 1jeqA1 GLU 512 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1jeqA1 GLU 512 HG2 0.01 -0.02 0.09 -0.04 2.34 2.37 1jeqA1 GLU 512 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 1jeqA1 ALA 513 H 0.00 0.03 -0.49 -0.55 8.40 7.40 1jeqA1 ALA 513 HA 0.00 0.03 0.38 -0.75 4.34 4.00 1jeqA1 ALA 513 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1jeqA1 MET 514 H 0.01 0.60 0.10 -0.55 8.47 8.63 1jeqA1 MET 514 HA 0.01 0.05 0.32 -0.75 4.52 4.15 1jeqA1 MET 514 HB2 0.01 0.01 0.11 -0.04 2.15 2.25 1jeqA1 MET 514 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 1jeqA1 MET 514 HG2 0.03 0.03 0.03 -0.04 2.63 2.68 1jeqA1 MET 514 HG3 0.01 0.14 0.10 -0.04 2.56 2.77 1jeqA1 MET 514 HE3 0.02 0.01 -0.05 -0.04 2.10 2.05 1jeqA1 ASN 515 H 0.01 0.70 -0.25 -0.55 8.53 8.44 1jeqA1 ASN 515 HA 0.01 -0.03 0.35 -0.75 4.76 4.34 1jeqA1 ASN 515 HB2 0.01 0.16 0.18 -0.04 2.88 3.19 1jeqA1 ASN 515 HB3 0.01 -0.06 0.00 -0.04 2.79 2.70 1jeqA1 ASN 515 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 1jeqA1 ASN 515 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1jeqA1 LYS 516 H 0.01 0.61 0.09 -0.55 8.42 8.58 1jeqA1 LYS 516 HA 0.01 -0.06 0.43 -0.75 4.32 3.94 1jeqA1 LYS 516 HB2 0.01 -0.04 0.18 -0.04 1.87 1.97 1jeqA1 LYS 516 HB3 0.01 0.10 0.24 -0.04 1.79 2.10 1jeqA1 LYS 516 HG2 0.01 0.03 -0.16 -0.04 1.46 1.29 1jeqA1 LYS 516 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1jeqA1 LYS 516 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1jeqA1 LYS 516 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1jeqA1 LYS 516 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1jeqA1 LYS 516 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1jeqA1 ARG 517 H 0.01 0.72 -0.09 -0.55 8.46 8.54 1jeqA1 ARG 517 HA 0.01 -0.04 0.37 -0.75 4.34 3.93 1jeqA1 ARG 517 HB2 0.01 -0.09 0.06 -0.04 1.90 1.84 1jeqA1 ARG 517 HB3 0.01 0.08 0.03 -0.04 1.80 1.89 1jeqA1 ARG 517 HG2 0.01 0.09 -0.01 -0.04 1.67 1.72 1jeqA1 ARG 517 HG3 0.01 -0.09 0.16 -0.04 1.67 1.70 1jeqA1 ARG 517 HD2 0.01 -0.11 0.02 -0.04 3.22 3.10 1jeqA1 ARG 517 HD3 0.02 0.21 0.10 -0.04 3.22 3.51 1jeqA1 LEU 518 H 0.01 0.52 -0.31 -0.55 8.37 8.04 1jeqA1 LEU 518 HA 0.00 0.06 0.61 -0.75 4.35 4.27 1jeqA1 LEU 518 HB2 0.01 0.19 0.19 -0.04 1.64 1.99 1jeqA1 LEU 518 HB3 0.00 -0.25 0.00 -0.04 1.64 1.36 1jeqA1 LEU 518 HG 0.00 0.17 -0.02 -0.04 1.64 1.75 1jeqA1 LEU 518 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.74 1jeqA1 LEU 518 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.84 1jeqA1 GLY 519 H 0.01 0.47 -0.05 -0.55 8.43 8.31 1jeqA1 GLY 519 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 1jeqA1 GLY 519 HA3 0.01 -0.03 0.42 -0.51 4.01 3.91 1jeqA1 SER 520 H 0.01 0.16 0.22 -0.55 8.46 8.30 1jeqA1 SER 520 HA 0.02 0.09 0.55 -0.75 4.49 4.39 1jeqA1 SER 520 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 1jeqA1 SER 520 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1jeqA1 LEU 521 H 0.02 0.41 -0.09 -0.55 8.37 8.16 1jeqA1 LEU 521 HA 0.04 -0.01 0.33 -0.75 4.35 3.95 1jeqA1 LEU 521 HB2 0.01 0.20 0.10 -0.04 1.64 1.91 1jeqA1 LEU 521 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.59 1jeqA1 LEU 521 HG 0.01 -0.01 0.11 -0.04 1.64 1.71 1jeqA1 LEU 521 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1jeqA1 LEU 521 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1jeqA1 VAL 522 H 0.03 0.28 -0.41 -0.55 8.24 7.59 1jeqA1 VAL 522 HA 0.07 0.07 0.39 -0.75 4.13 3.90 1jeqA1 VAL 522 HB 0.04 0.07 0.11 -0.04 2.12 2.30 1jeqA1 VAL 522 HG13 0.07 0.00 -0.10 -0.04 0.97 0.91 1jeqA1 VAL 522 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 1jeqA1 ASP 523 H 0.05 0.17 0.01 -0.55 8.40 8.08 1jeqA1 ASP 523 HA 0.05 -0.01 0.35 -0.75 4.63 4.27 1jeqA1 ASP 523 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1jeqA1 ASP 523 HB3 0.03 0.01 0.02 -0.04 2.70 2.71 1jeqA1 GLU 524 H 0.05 0.43 -0.65 -0.55 8.60 7.88 1jeqA1 GLU 524 HA 0.01 0.03 0.57 -0.75 4.29 4.15 1jeqA1 GLU 524 HB2 0.05 0.08 0.03 -0.04 2.09 2.21 1jeqA1 GLU 524 HB3 0.02 -0.06 0.04 -0.04 1.99 1.96 1jeqA1 GLU 524 HG2 0.02 -0.05 -0.09 -0.04 2.34 2.18 1jeqA1 GLU 524 HG3 0.03 0.52 -0.13 -0.04 2.34 2.73 1jeqA1 PHE 525 H 0.15 0.80 0.12 -0.55 8.34 8.86 1jeqA1 PHE 525 HA -0.06 0.00 0.53 -0.75 4.62 4.33 1jeqA1 PHE 525 HB2 -0.05 0.03 0.09 -0.04 3.15 3.18 1jeqA1 PHE 525 HB3 -0.06 0.09 0.24 -0.04 3.06 3.28 1jeqA1 PHE 525 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 1jeqA1 PHE 525 HE2 -0.17 -0.01 -0.10 -0.04 7.38 7.06 1jeqA1 PHE 525 HZ -0.13 -0.00 -0.08 -0.04 7.32 7.07 1jeqA1 LYS 526 H 0.04 0.47 -0.02 -0.55 8.42 8.36 1jeqA1 LYS 526 HA -0.44 0.01 0.38 -0.75 4.32 3.52 1jeqA1 LYS 526 HB2 0.02 0.06 0.08 -0.04 1.87 2.00 1jeqA1 LYS 526 HB3 0.07 0.05 -0.01 -0.04 1.79 1.86 1jeqA1 LYS 526 HG2 0.15 -0.00 -0.01 -0.04 1.46 1.56 1jeqA1 LYS 526 HG3 0.12 0.02 -0.07 -0.04 1.46 1.50 1jeqA1 LYS 526 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.70 1jeqA1 LYS 526 HD3 0.18 0.04 -0.03 -0.04 1.68 1.83 1jeqA1 LYS 526 HE2 0.20 0.01 -0.05 -0.04 2.99 3.11 1jeqA1 LYS 526 HE3 0.12 -0.04 -0.09 -0.04 2.99 2.94 1jeqA1 GLU 527 H -0.06 0.35 -0.31 -0.55 8.60 8.02 1jeqA1 GLU 527 HA -0.05 0.05 0.29 -0.75 4.29 3.82 1jeqA1 GLU 527 HB2 -0.04 0.18 0.07 -0.04 2.09 2.25 1jeqA1 GLU 527 HB3 -0.04 -0.06 -0.04 -0.04 1.99 1.82 1jeqA1 GLU 527 HG2 -0.01 0.24 0.15 -0.04 2.34 2.68 1jeqA1 GLU 527 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 1jeqA1 LEU 528 H -0.24 0.32 -0.55 -0.55 8.37 7.36 1jeqA1 LEU 528 HA -0.12 0.06 0.58 -0.75 4.35 4.11 1jeqA1 LEU 528 HB2 -0.32 0.17 0.12 -0.04 1.64 1.57 1jeqA1 LEU 528 HB3 -0.16 -0.16 0.06 -0.04 1.64 1.34 1jeqA1 LEU 528 HG -0.08 0.20 0.05 -0.04 1.64 1.77 1jeqA1 LEU 528 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.80 1jeqA1 LEU 528 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.72 1jeqA1 VAL 529 H -0.43 0.43 -0.14 -0.55 8.24 7.56 1jeqA1 VAL 529 HA -0.22 0.17 1.05 -0.75 4.13 4.38 1jeqA1 VAL 529 HB -0.39 -0.05 0.05 -0.04 2.12 1.69 1jeqA1 VAL 529 HG13 -0.52 -0.02 -0.19 -0.04 0.97 0.20 1jeqA1 VAL 529 HG23 -1.29 0.06 -0.05 -0.04 0.95 -0.37 1jeqA1 TYR 530 H -0.20 0.96 0.23 -0.55 8.29 8.74 1jeqA1 TYR 530 HA -0.31 0.23 1.09 -0.75 4.56 4.82 1jeqA1 TYR 530 HB2 -0.10 -0.04 0.14 -0.04 3.06 3.01 1jeqA1 TYR 530 HB3 -0.10 0.03 -0.02 -0.04 2.98 2.85 1jeqA1 TYR 530 HD2 -0.22 0.11 -0.15 -0.04 7.15 6.85 1jeqA1 TYR 530 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 1jeqA1 PRO 531 HA 0.02 0.10 0.30 -0.51 4.44 4.35 1jeqA1 PRO 531 HB2 0.07 -0.07 -0.10 -0.04 2.28 2.14 1jeqA1 PRO 531 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 1jeqA1 PRO 531 HG2 0.01 0.01 0.04 -0.04 2.03 2.06 1jeqA1 PRO 531 HG3 -0.01 0.07 0.04 -0.04 2.03 2.08 1jeqA1 PRO 531 HD2 -0.12 0.01 0.14 -0.04 3.68 3.67 1jeqA1 PRO 531 HD3 -0.05 0.40 0.26 -0.04 3.65 4.21 1jeqA1 PRO 532 HA 0.05 0.13 0.44 -0.51 4.44 4.56 1jeqA1 PRO 532 HB2 0.02 0.00 0.05 -0.04 2.28 2.31 1jeqA1 PRO 532 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1jeqA1 PRO 532 HG2 0.02 0.00 0.02 -0.04 2.03 2.04 1jeqA1 PRO 532 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1jeqA1 PRO 532 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 1jeqA1 PRO 532 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1jeqA1 ASP 533 H 0.06 0.05 -0.59 -0.55 8.40 7.37 1jeqA1 ASP 533 HA 0.03 0.22 0.85 -0.75 4.63 4.98 1jeqA1 ASP 533 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 1jeqA1 ASP 533 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.59 1jeqA1 TYR 534 H 0.13 0.29 -0.26 -0.55 8.29 7.90 1jeqA1 TYR 534 HA -0.06 0.11 0.79 -0.75 4.56 4.65 1jeqA1 TYR 534 HB2 -0.06 0.09 -0.07 -0.04 3.06 2.97 1jeqA1 TYR 534 HB3 -0.12 0.02 -0.00 -0.04 2.98 2.84 1jeqA1 TYR 534 HD2 -0.30 -0.00 -0.06 -0.04 7.15 6.75 1jeqA1 TYR 534 HE2 -0.34 0.00 -0.05 -0.04 6.85 6.42 1jeqA1 ASN 535 H -0.71 0.17 0.07 -0.55 8.53 7.51 1jeqA1 ASN 535 HA -0.27 0.14 0.67 -0.75 4.76 4.55 1jeqA1 ASN 535 HB2 -0.35 0.00 0.20 -0.04 2.88 2.70 1jeqA1 ASN 535 HB3 -0.22 0.03 0.16 -0.04 2.79 2.71 1jeqA1 ASN 535 HD21 -0.07 -0.04 -0.00 -0.04 7.03 6.88 1jeqA1 ASN 535 HD22 -0.10 0.13 0.03 -0.04 7.74 7.76 1jeqA1 PRO 536 HA -0.27 0.10 0.35 -0.51 4.44 4.12 1jeqA1 PRO 536 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.16 1jeqA1 PRO 536 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1jeqA1 PRO 536 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 1jeqA1 PRO 536 HG3 0.22 0.01 -0.12 -0.04 2.03 2.09 1jeqA1 PRO 536 HD2 -0.14 -0.02 0.11 -0.04 3.68 3.60 1jeqA1 PRO 536 HD3 -0.23 1.02 -0.12 -0.04 3.65 4.28 1jeqA1 GLU 537 H -0.14 0.05 -0.24 -0.55 8.60 7.72 1jeqA1 GLU 537 HA -0.05 0.21 0.66 -0.75 4.29 4.35 1jeqA1 GLU 537 HB2 -0.03 -0.01 -0.04 -0.04 2.09 1.97 1jeqA1 GLU 537 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 1jeqA1 GLU 537 HG2 0.00 0.17 -0.24 -0.04 2.34 2.24 1jeqA1 GLU 537 HG3 -0.02 -0.14 -0.55 -0.04 2.34 1.59 1jeqA1 GLY 538 H -0.15 0.15 -0.29 -0.55 8.43 7.60 1jeqA1 GLY 538 HA2 -0.06 0.27 0.71 -0.51 4.01 4.42 1jeqA1 GLY 538 HA3 -0.08 0.03 0.11 -0.51 4.01 3.56 1jeqA1 TYR 559 HA 0.15 -0.09 0.18 -0.75 4.56 4.04 1jeqA1 TYR 559 HB2 0.21 0.03 0.11 -0.04 3.06 3.38 1jeqA1 TYR 559 HB3 0.18 -0.04 -0.00 -0.04 2.98 3.08 1jeqA1 TYR 559 HD2 0.20 0.00 -0.05 -0.04 7.15 7.27 1jeqA1 TYR 559 HE2 -0.10 -0.03 -0.03 -0.04 6.85 6.66 1jeqA1 SER 560 H 0.15 0.06 0.09 -0.55 8.46 8.23 1jeqA1 SER 560 HA 0.23 0.18 0.50 -0.75 4.49 4.64 1jeqA1 SER 560 HB2 0.12 -0.08 0.13 -0.04 3.95 4.08 1jeqA1 SER 560 HB3 0.13 -0.06 0.08 -0.04 3.93 4.03 1jeqA1 GLU 561 H 0.28 0.20 0.16 -0.55 8.60 8.70 1jeqA1 GLU 561 HA 0.63 0.11 0.29 -0.75 4.29 4.57 1jeqA1 GLU 561 HB2 0.19 -0.05 0.07 -0.04 2.09 2.26 1jeqA1 GLU 561 HB3 0.27 0.08 0.05 -0.04 1.99 2.35 1jeqA1 GLU 561 HG2 0.39 0.08 0.10 -0.04 2.34 2.86 1jeqA1 GLU 561 HG3 0.18 -0.06 0.14 -0.04 2.34 2.56 1jeqA1 GLU 562 H 0.16 0.05 -0.30 -0.55 8.60 7.96 1jeqA1 GLU 562 HA 0.11 0.10 0.34 -0.75 4.29 4.08 1jeqA1 GLU 562 HB2 0.08 -0.11 0.09 -0.04 2.09 2.11 1jeqA1 GLU 562 HB3 0.06 0.06 0.00 -0.04 1.99 2.08 1jeqA1 GLU 562 HG2 0.08 0.05 0.02 -0.04 2.34 2.45 1jeqA1 GLU 562 HG3 0.09 -0.07 0.04 -0.04 2.34 2.36 1jeqA1 GLU 563 H 0.12 0.08 -0.08 -0.55 8.60 8.17 1jeqA1 GLU 563 HA 0.03 0.03 0.34 -0.75 4.29 3.93 1jeqA1 GLU 563 HB2 0.12 -0.05 0.13 -0.04 2.09 2.25 1jeqA1 GLU 563 HB3 0.22 0.06 0.06 -0.04 1.99 2.29 1jeqA1 GLU 563 HG2 0.33 -0.03 -0.14 -0.04 2.34 2.46 1jeqA1 GLU 563 HG3 0.11 0.01 0.01 -0.04 2.34 2.43 1jeqA1 LEU 564 H 0.17 0.46 -0.24 -0.55 8.37 8.21 1jeqA1 LEU 564 HA 0.10 -0.06 0.33 -0.75 4.35 3.97 1jeqA1 LEU 564 HB2 -0.18 0.12 -0.06 -0.04 1.64 1.47 1jeqA1 LEU 564 HB3 -0.60 -0.01 -0.06 -0.04 1.64 0.93 1jeqA1 LEU 564 HG 0.22 -0.07 -0.15 -0.04 1.64 1.60 1jeqA1 LEU 564 HD13 0.07 0.02 -0.12 -0.04 0.93 0.86 1jeqA1 LEU 564 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 1jeqA1 LYS 565 H 0.03 0.63 -0.24 -0.55 8.42 8.29 1jeqA1 LYS 565 HA -0.10 0.00 0.47 -0.75 4.32 3.94 1jeqA1 LYS 565 HB2 0.21 0.06 0.12 -0.04 1.87 2.22 1jeqA1 LYS 565 HB3 0.08 0.11 0.16 -0.04 1.79 2.10 1jeqA1 LYS 565 HG2 0.04 -0.05 -0.05 -0.04 1.46 1.36 1jeqA1 LYS 565 HG3 0.10 -0.02 0.07 -0.04 1.46 1.57 1jeqA1 LYS 565 HD2 0.13 0.01 -0.02 -0.04 1.69 1.77 1jeqA1 LYS 565 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 1jeqA1 LYS 565 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1jeqA1 LYS 565 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 1jeqA1 THR 566 H -0.01 0.55 -0.18 -0.55 8.28 8.09 1jeqA1 THR 566 HA -0.03 0.05 0.52 -0.75 4.39 4.18 1jeqA1 THR 566 HB -0.16 0.09 0.11 -0.04 4.32 4.31 1jeqA1 THR 566 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.07 1jeqA1 HIS 567 H -0.02 0.54 0.01 -0.55 8.41 8.40 1jeqA1 HIS 567 HA 0.00 0.04 0.34 -0.75 4.63 4.26 1jeqA1 HIS 567 HB2 -0.16 0.17 0.10 -0.04 3.26 3.33 1jeqA1 HIS 567 HB3 -0.13 -0.16 -0.13 -0.04 3.20 2.74 1jeqA1 HIS 567 HD2 0.13 -0.04 -0.45 -0.04 6.97 6.57 1jeqA1 HIS 567 HE1 0.17 0.02 -0.08 -0.04 7.75 7.81 1jeqA1 ILE 568 H -0.05 0.49 -0.34 -0.55 8.25 7.80 1jeqA1 ILE 568 HA -0.07 -0.08 0.45 -0.75 4.18 3.72 1jeqA1 ILE 568 HB -0.08 0.20 0.15 -0.04 1.89 2.11 1jeqA1 ILE 568 HG12 -0.19 -0.13 0.01 -0.04 1.49 1.14 1jeqA1 ILE 568 HG13 -0.23 0.27 0.12 -0.04 1.21 1.33 1jeqA1 ILE 568 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.78 1jeqA1 ILE 568 HD13 -0.30 -0.01 -0.01 -0.04 0.88 0.52 1jeqA1 SER 569 H -0.03 0.38 -0.14 -0.55 8.46 8.12 1jeqA1 SER 569 HA -0.01 0.04 0.44 -0.75 4.49 4.21 1jeqA1 SER 569 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 1jeqA1 SER 569 HB3 -0.02 0.06 0.20 -0.04 3.93 4.14 1jeqA1 LYS 570 H -0.01 0.46 -0.27 -0.55 8.42 8.04 1jeqA1 LYS 570 HA -0.00 0.16 0.68 -0.75 4.32 4.40 1jeqA1 LYS 570 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.84 1jeqA1 LYS 570 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1jeqA1 LYS 570 HG2 -0.03 0.09 -0.01 -0.04 1.46 1.47 1jeqA1 LYS 570 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.29 1jeqA1 LYS 570 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.62 1jeqA1 LYS 570 HD3 -0.01 0.09 -0.16 -0.04 1.68 1.56 1jeqA1 LYS 570 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1jeqA1 LYS 570 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1jeqA1 GLY 571 H -0.00 0.30 -0.42 -0.55 8.43 7.75 1jeqA1 GLY 571 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1jeqA1 GLY 571 HA3 0.01 0.07 0.40 -0.51 4.01 3.97 1jeqA1 THR 572 H 0.07 0.57 0.02 -0.55 8.28 8.39 1jeqA1 THR 572 HA 0.08 0.23 0.85 -0.75 4.39 4.80 1jeqA1 THR 572 HB 0.21 -0.03 0.06 -0.04 4.32 4.52 1jeqA1 THR 572 HG23 0.07 0.04 -0.20 -0.04 1.22 1.10 1jeqA1 LEU 573 H -0.02 0.25 -0.10 -0.55 8.37 7.96 1jeqA1 LEU 573 HA -0.56 0.09 0.35 -0.75 4.35 3.48 1jeqA1 LEU 573 HB2 -0.24 -0.02 -0.16 -0.04 1.64 1.18 1jeqA1 LEU 573 HB3 -0.19 0.01 -0.04 -0.04 1.64 1.38 1jeqA1 LEU 573 HG -0.48 -0.02 -0.20 -0.04 1.64 0.90 1jeqA1 LEU 573 HD13 -1.00 0.01 -0.03 -0.04 0.93 -0.14 1jeqA1 LEU 573 HD23 -0.28 0.02 -0.09 -0.04 0.89 0.49 1jeqA1 GLY 574 H -0.05 0.14 -0.28 -0.55 8.43 7.69 1jeqA1 GLY 574 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 1jeqA1 GLY 574 HA3 -0.02 0.06 0.19 -0.51 4.01 3.72 1jeqA1 LYS 575 H 0.08 0.25 -0.97 -0.55 8.42 7.23 1jeqA1 LYS 575 HA 0.06 0.10 0.58 -0.75 4.32 4.30 1jeqA1 LYS 575 HB2 0.12 0.18 0.02 -0.04 1.87 2.16 1jeqA1 LYS 575 HB3 0.06 -0.06 0.10 -0.04 1.79 1.85 1jeqA1 LYS 575 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.39 1jeqA1 LYS 575 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 1jeqA1 LYS 575 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 1jeqA1 LYS 575 HD3 0.03 0.03 -0.25 -0.04 1.68 1.44 1jeqA1 LYS 575 HE2 0.02 0.04 -0.06 -0.04 2.99 2.95 1jeqA1 LYS 575 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1jeqA1 PHE 576 H 0.25 0.50 -0.33 -0.55 8.34 8.21 1jeqA1 PHE 576 HA -0.05 -0.04 0.41 -0.75 4.62 4.19 1jeqA1 PHE 576 HB2 -0.09 0.31 0.12 -0.04 3.15 3.44 1jeqA1 PHE 576 HB3 -0.09 -0.03 -0.14 -0.04 3.06 2.77 1jeqA1 PHE 576 HD2 -0.17 0.02 -0.15 -0.04 7.28 6.94 1jeqA1 PHE 576 HE2 -0.65 0.02 -0.10 -0.04 7.38 6.60 1jeqA1 PHE 576 HZ -0.26 -0.03 -0.07 -0.04 7.32 6.92 1jeqA1 THR 577 H -0.08 0.05 0.19 -0.55 8.28 7.89 1jeqA1 THR 577 HA 0.02 0.18 0.58 -0.75 4.39 4.40 1jeqA1 THR 577 HB -0.01 -0.02 0.16 -0.04 4.32 4.42 1jeqA1 THR 577 HG23 -0.03 0.04 0.08 -0.04 1.22 1.27 1jeqA1 VAL 578 H 0.01 0.17 0.15 -0.55 8.24 8.02 1jeqA1 VAL 578 HA 0.02 0.10 0.31 -0.75 4.13 3.80 1jeqA1 VAL 578 HB 0.00 0.03 0.01 -0.04 2.12 2.12 1jeqA1 VAL 578 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 1jeqA1 VAL 578 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1jeqA1 PRO 579 HA 0.01 0.10 0.49 -0.51 4.44 4.53 1jeqA1 PRO 579 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1jeqA1 PRO 579 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1jeqA1 PRO 579 HG2 -0.00 0.09 0.05 -0.04 2.03 2.13 1jeqA1 PRO 579 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1jeqA1 PRO 579 HD2 -0.01 0.04 -0.08 -0.04 3.68 3.59 1jeqA1 PRO 579 HD3 0.00 0.05 0.11 -0.04 3.65 3.77 1jeqA1 MET 580 H -0.01 0.17 -0.25 -0.55 8.47 7.84 1jeqA1 MET 580 HA 0.04 0.06 0.37 -0.75 4.52 4.23 1jeqA1 MET 580 HB2 -0.06 0.17 0.08 -0.04 2.15 2.30 1jeqA1 MET 580 HB3 -0.29 0.04 0.02 -0.04 2.03 1.76 1jeqA1 MET 580 HG2 -0.06 0.04 0.04 -0.04 2.63 2.61 1jeqA1 MET 580 HG3 -0.09 -0.08 0.08 -0.04 2.56 2.43 1jeqA1 MET 580 HE3 -1.27 0.02 -0.00 -0.04 2.10 0.81 1jeqA1 LEU 581 H 0.04 0.29 -0.41 -0.55 8.37 7.75 1jeqA1 LEU 581 HA -0.03 0.07 0.35 -0.75 4.35 3.98 1jeqA1 LEU 581 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 1jeqA1 LEU 581 HB3 -0.03 -0.07 -0.08 -0.04 1.64 1.42 1jeqA1 LEU 581 HG 0.14 0.10 -0.22 -0.04 1.64 1.62 1jeqA1 LEU 581 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 1jeqA1 LEU 581 HD23 -0.12 0.02 -0.17 -0.04 0.89 0.57 1jeqA1 LYS 582 H -0.02 0.48 -0.14 -0.55 8.42 8.19 1jeqA1 LYS 582 HA -0.02 0.03 0.46 -0.75 4.32 4.03 1jeqA1 LYS 582 HB2 -0.00 0.08 0.26 -0.04 1.87 2.16 1jeqA1 LYS 582 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1jeqA1 LYS 582 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 1jeqA1 LYS 582 HG3 -0.00 0.15 0.06 -0.04 1.46 1.63 1jeqA1 LYS 582 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 1jeqA1 LYS 582 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1jeqA1 LYS 582 HE2 0.00 0.04 0.04 -0.04 2.99 3.03 1jeqA1 LYS 582 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1jeqA1 GLU 583 H -0.01 0.50 0.05 -0.55 8.60 8.59 1jeqA1 GLU 583 HA 0.03 -0.01 0.34 -0.75 4.29 3.90 1jeqA1 GLU 583 HB2 -0.01 0.11 0.08 -0.04 2.09 2.23 1jeqA1 GLU 583 HB3 0.17 0.00 0.03 -0.04 1.99 2.15 1jeqA1 GLU 583 HG2 0.04 0.15 0.14 -0.04 2.34 2.62 1jeqA1 GLU 583 HG3 0.12 -0.04 -0.00 -0.04 2.34 2.38 1jeqA1 ALA 584 H -0.23 0.35 -0.59 -0.55 8.40 7.38 1jeqA1 ALA 584 HA -0.08 0.06 0.44 -0.75 4.34 4.01 1jeqA1 ALA 584 HB3 -0.31 0.04 0.09 -0.04 1.41 1.19 1jeqA1 CYS 585 H -0.05 0.54 0.06 -0.55 8.50 8.50 1jeqA1 CYS 585 HA 0.00 -0.00 0.45 -0.75 4.58 4.27 1jeqA1 CYS 585 HB2 -0.02 0.05 0.21 -0.04 2.97 3.18 1jeqA1 CYS 585 HB3 0.00 0.07 0.02 -0.04 2.97 3.02 1jeqA1 ARG 586 H 0.02 0.69 -0.21 -0.55 8.46 8.40 1jeqA1 ARG 586 HA 0.03 0.01 0.44 -0.75 4.34 4.06 1jeqA1 ARG 586 HB2 0.04 0.14 0.10 -0.04 1.90 2.14 1jeqA1 ARG 586 HB3 0.03 -0.04 0.01 -0.04 1.80 1.75 1jeqA1 ARG 586 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.54 1jeqA1 ARG 586 HG3 0.01 0.13 -0.49 -0.04 1.67 1.28 1jeqA1 ARG 586 HD2 0.03 0.02 -0.04 -0.04 3.22 3.18 1jeqA1 ARG 586 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1jeqA1 ALA 587 H 0.10 0.56 -0.15 -0.55 8.40 8.36 1jeqA1 ALA 587 HA 0.00 -0.01 0.42 -0.75 4.34 4.01 1jeqA1 ALA 587 HB3 0.13 0.04 0.13 -0.04 1.41 1.67 1jeqA1 TYR 588 H 0.26 0.30 -0.33 -0.55 8.29 7.97 1jeqA1 TYR 588 HA -0.05 0.15 0.78 -0.75 4.56 4.68 1jeqA1 TYR 588 HB2 -0.23 -0.01 0.05 -0.04 3.06 2.83 1jeqA1 TYR 588 HB3 -0.45 -0.03 0.14 -0.04 2.98 2.60 1jeqA1 TYR 588 HD2 -0.15 0.16 0.02 -0.04 7.15 7.14 1jeqA1 TYR 588 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 1jeqA1 GLY 589 H 0.04 0.31 -0.67 -0.55 8.43 7.57 1jeqA1 GLY 589 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 1jeqA1 GLY 589 HA3 0.02 -0.07 0.30 -0.51 4.01 3.75 1jeqA1 LEU 590 H 0.05 0.25 -0.34 -0.55 8.37 7.78 1jeqA1 LEU 590 HA 0.07 0.13 0.84 -0.75 4.35 4.64 1jeqA1 LEU 590 HB2 0.11 -0.06 0.02 -0.04 1.64 1.67 1jeqA1 LEU 590 HB3 0.09 0.15 0.00 -0.04 1.64 1.84 1jeqA1 LEU 590 HG 0.01 -0.06 -0.24 -0.04 1.64 1.31 1jeqA1 LEU 590 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.72 1jeqA1 LEU 590 HD23 -0.04 0.07 0.00 -0.04 0.89 0.88 1jeqA1 LYS 591 H 0.05 0.13 0.13 -0.55 8.42 8.17 1jeqA1 LYS 591 HA 0.02 -0.03 0.36 -0.75 4.32 3.92 1jeqA1 LYS 591 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 1jeqA1 LYS 591 HB3 0.02 0.00 0.05 -0.04 1.79 1.81 1jeqA1 LYS 591 HG2 0.02 0.03 0.05 -0.04 1.46 1.53 1jeqA1 LYS 591 HG3 0.04 0.01 0.16 -0.04 1.46 1.62 1jeqA1 LYS 591 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1jeqA1 LYS 591 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1jeqA1 LYS 591 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1jeqA1 LYS 591 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1jeqA1 SER 592 H 0.01 0.07 0.15 -0.55 8.46 8.14 1jeqA1 SER 592 HA 0.00 0.20 0.79 -0.75 4.49 4.73 1jeqA1 SER 592 HB2 -0.00 -0.16 0.21 -0.04 3.95 3.95 1jeqA1 SER 592 HB3 0.00 0.14 0.06 -0.04 3.93 4.09 1jeqA1 GLY 593 H -0.00 0.31 0.18 -0.55 8.43 8.38 1jeqA1 GLY 593 HA2 0.00 0.13 0.37 -0.51 4.01 4.00 1jeqA1 GLY 593 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.86 1jeqA1 LEU 594 H -0.00 0.02 0.22 -0.55 8.37 8.06 1jeqA1 LEU 594 HA 0.00 0.23 0.85 -0.75 4.35 4.68 1jeqA1 LEU 594 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 1jeqA1 LEU 594 HB3 0.00 0.04 0.11 -0.04 1.64 1.75 1jeqA1 LEU 594 HG 0.00 -0.07 -0.01 -0.04 1.64 1.52 1jeqA1 LEU 594 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1jeqA1 LEU 594 HD23 0.00 0.03 -0.08 -0.04 0.89 0.80 1jeqA1 LYS 595 H -0.00 -0.11 0.16 -0.55 8.42 7.91 1jeqA1 LYS 595 HA -0.00 0.23 0.69 -0.75 4.32 4.49 1jeqA1 LYS 595 HB2 -0.00 -0.11 0.03 -0.04 1.87 1.75 1jeqA1 LYS 595 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 1jeqA1 LYS 595 HG2 -0.00 0.11 -0.00 -0.04 1.46 1.52 1jeqA1 LYS 595 HG3 -0.00 -0.11 0.07 -0.04 1.46 1.38 1jeqA1 LYS 595 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1jeqA1 LYS 595 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1jeqA1 LYS 595 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 1jeqA1 LYS 595 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1jeqA1 LYS 596 H -0.00 0.18 0.17 -0.55 8.42 8.21 1jeqA1 LYS 596 HA -0.01 0.16 0.49 -0.75 4.32 4.21 1jeqA1 LYS 596 HB2 0.00 0.03 0.10 -0.04 1.87 1.97 1jeqA1 LYS 596 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.86 1jeqA1 LYS 596 HG2 -0.01 -0.02 -0.29 -0.04 1.46 1.11 1jeqA1 LYS 596 HG3 0.01 0.03 -0.07 -0.04 1.46 1.38 1jeqA1 LYS 596 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1jeqA1 LYS 596 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1jeqA1 LYS 596 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 1jeqA1 LYS 596 HE3 0.03 0.21 -0.06 -0.04 2.99 3.13 1jeqA1 GLN 597 H -0.01 0.11 0.04 -0.55 8.47 8.07 1jeqA1 GLN 597 HA -0.02 0.13 0.32 -0.75 4.36 4.04 1jeqA1 GLN 597 HB2 -0.01 0.04 0.12 -0.04 2.15 2.25 1jeqA1 GLN 597 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1jeqA1 GLN 597 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 1jeqA1 GLN 597 HG3 -0.01 0.02 -0.11 -0.04 2.39 2.25 1jeqA1 GLN 597 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 1jeqA1 GLN 597 HE22 -0.01 0.01 0.00 -0.04 7.69 7.64 1jeqA1 GLU 598 H -0.01 -0.04 -0.66 -0.55 8.60 7.34 1jeqA1 GLU 598 HA -0.01 0.10 0.31 -0.75 4.29 3.94 1jeqA1 GLU 598 HB2 -0.01 0.10 0.01 -0.04 2.09 2.15 1jeqA1 GLU 598 HB3 -0.01 0.16 -0.15 -0.04 1.99 1.95 1jeqA1 GLU 598 HG2 -0.00 0.10 -0.00 -0.04 2.34 2.39 1jeqA1 GLU 598 HG3 -0.00 -0.12 -0.00 -0.04 2.34 2.18 1jeqA1 LEU 599 H -0.02 0.30 -0.10 -0.55 8.37 8.01 1jeqA1 LEU 599 HA -0.03 0.01 0.28 -0.75 4.35 3.86 1jeqA1 LEU 599 HB2 -0.03 0.06 0.05 -0.04 1.64 1.69 1jeqA1 LEU 599 HB3 -0.04 0.03 -0.05 -0.04 1.64 1.53 1jeqA1 LEU 599 HG -0.01 0.08 -0.02 -0.04 1.64 1.64 1jeqA1 LEU 599 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1jeqA1 LEU 599 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1jeqA1 LEU 600 H -0.04 0.56 -0.56 -0.55 8.37 7.78 1jeqA1 LEU 600 HA -0.11 0.01 0.34 -0.75 4.35 3.84 1jeqA1 LEU 600 HB2 -0.04 0.02 0.04 -0.04 1.64 1.63 1jeqA1 LEU 600 HB3 -0.05 -0.00 -0.08 -0.04 1.64 1.47 1jeqA1 LEU 600 HG -0.06 0.02 -0.14 -0.04 1.64 1.42 1jeqA1 LEU 600 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1jeqA1 LEU 600 HD23 -0.10 -0.02 -0.17 -0.04 0.89 0.55 1jeqA1 GLU 601 H -0.03 0.75 0.09 -0.55 8.60 8.87 1jeqA1 GLU 601 HA -0.03 -0.03 0.39 -0.75 4.29 3.87 1jeqA1 GLU 601 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 1jeqA1 GLU 601 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1jeqA1 GLU 601 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1jeqA1 GLU 601 HG3 -0.02 0.35 0.16 -0.04 2.34 2.79 1jeqA1 ALA 602 H -0.02 0.62 -0.12 -0.55 8.40 8.34 1jeqA1 ALA 602 HA 0.02 0.00 0.35 -0.75 4.34 3.96 1jeqA1 ALA 602 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1jeqA1 LEU 603 H -0.05 0.47 -0.00 -0.55 8.37 8.24 1jeqA1 LEU 603 HA 0.00 -0.00 0.28 -0.75 4.35 3.88 1jeqA1 LEU 603 HB2 -0.18 0.13 0.10 -0.04 1.64 1.65 1jeqA1 LEU 603 HB3 -0.29 -0.05 -0.06 -0.04 1.64 1.20 1jeqA1 LEU 603 HG -0.12 0.04 0.07 -0.04 1.64 1.59 1jeqA1 LEU 603 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.60 1jeqA1 LEU 603 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1jeqA1 THR 604 H -0.06 0.46 -0.40 -0.55 8.28 7.73 1jeqA1 THR 604 HA -0.10 -0.00 0.44 -0.75 4.39 3.98 1jeqA1 THR 604 HB -0.03 0.13 0.13 -0.04 4.32 4.50 1jeqA1 THR 604 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.06 1jeqA1 LYS 605 H 0.03 0.67 0.07 -0.55 8.42 8.63 1jeqA1 LYS 605 HA 0.03 -0.12 0.50 -0.75 4.32 3.98 1jeqA1 LYS 605 HB2 0.02 0.01 0.15 -0.04 1.87 2.00 1jeqA1 LYS 605 HB3 0.04 0.15 0.21 -0.04 1.79 2.15 1jeqA1 LYS 605 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.23 1jeqA1 LYS 605 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 1jeqA1 LYS 605 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1jeqA1 LYS 605 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1jeqA1 LYS 605 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1jeqA1 LYS 605 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1jeqA1 HIS 606 H 0.19 0.68 -0.09 -0.55 8.41 8.64 1jeqA1 HIS 606 HA 0.02 -0.01 0.26 -0.75 4.63 4.14 1jeqA1 HIS 606 HB2 0.05 -0.05 -0.03 -0.04 3.26 3.18 1jeqA1 HIS 606 HB3 0.20 0.09 0.01 -0.04 3.20 3.46 1jeqA1 HIS 606 HD2 0.03 -0.05 0.00 -0.04 6.97 6.91 1jeqA1 HIS 606 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 1jeqA1 PHE 607 H 0.42 0.23 -0.59 -0.55 8.34 7.84 1jeqA1 PHE 607 HA 0.02 0.15 0.81 -0.75 4.62 4.85 1jeqA1 PHE 607 HB2 -0.02 0.02 0.17 -0.04 3.15 3.29 1jeqA1 PHE 607 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.97 1jeqA1 PHE 607 HD2 0.01 0.05 -0.04 -0.04 7.28 7.26 1jeqA1 PHE 607 HE2 -0.31 -0.06 -0.00 -0.04 7.38 6.97 1jeqA1 PHE 607 HZ -0.60 -0.00 -0.07 -0.04 7.32 6.61 1jeqA1 GLN 608 H 0.15 0.37 0.19 -0.55 8.47 8.64 1jeqA1 GLN 608 HA 0.06 0.05 0.57 -0.75 4.36 4.29 1jeqA1 GLN 608 HB2 0.04 -0.05 0.12 -0.04 2.15 2.22 1jeqA1 GLN 608 HB3 0.04 0.13 0.21 -0.04 2.02 2.36 1jeqA1 GLN 608 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 1jeqA1 GLN 608 HG3 0.02 0.03 -0.33 -0.04 2.39 2.07 1jeqA1 GLN 608 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1jeqA1 GLN 608 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.55 1jeqA1 ASP 609 H 0.04 0.20 0.01 -0.55 8.40 8.10 1jeqA1 ASP 609 HA 0.00 0.14 0.49 -0.75 4.63 4.51 1jeqA1 ASP 609 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 1jeqA1 ASP 609 HB3 0.00 0.01 0.08 -0.04 2.70 2.76