============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 6 0.900 31.271 25.451 37.032 -99.200 -91.000 TYR 18 0.840 33.619 38.156 24.244 -99.200 -91.000 PHE 29 1.000 26.508 35.868 40.151 -99.200 -91.000 HIS 60 0.900 39.326 53.312 2.629 -99.200 -91.000 PHE 62 1.000 44.359 46.892 -4.665 -99.200 -91.000 HIS 63 0.900 38.872 52.416 -4.084 -99.200 -91.000 HIS 66 0.900 45.202 50.200 -8.849 -99.200 -91.000 PHE 87 1.000 42.180 41.424 1.401 -99.200 -91.000 PHE 106 1.000 35.893 33.020 28.706 -99.200 -91.000 TYR 113 0.840 36.782 27.873 25.876 -99.200 -91.000 TYR 114 0.840 33.105 22.900 31.864 -99.200 -91.000 PHE 120 1.000 18.390 24.423 28.540 -99.200 -91.000 HIS 142 0.900 33.093 17.682 32.432 -99.200 -91.000 PHE 160 1.000 16.532 32.734 -2.257 -99.200 -91.000 TYR 202 0.840 35.890 39.432 -2.056 -99.200 -91.000 PHE 214 1.000 10.398 40.228 -2.108 -99.200 -91.000 PHE 233 1.000 28.064 55.018 0.431 -99.200 -91.000 PHE 241 1.000 23.365 48.771 -5.121 -99.200 -91.000 TYR 288 0.840 23.246 26.218 15.703 -99.200 -91.000 PHE 313 1.000 18.008 40.805 28.648 -99.200 -91.000 PHE 317 1.000 11.242 25.569 32.652 -99.200 -91.000 HIS 319 0.900 16.412 27.859 36.327 -99.200 -91.000 PHE 328 1.000 11.127 38.059 21.733 -99.200 -91.000 HIS 334 0.900 26.141 47.550 18.354 -99.200 -91.000 HIS 351 0.900 13.994 46.501 37.770 -99.200 -91.000 HIS 353 0.900 14.092 47.808 32.257 -99.200 -91.000 TYR 356 0.840 16.321 46.011 23.919 -99.200 -91.000 TYR 364 0.840 31.842 48.891 11.406 -99.200 -91.000 HIS 366 0.900 36.215 55.613 3.855 -99.200 -91.000 TRP 371 1.040 20.342 53.095 11.080 -99.200 -91.000 TRP6 371 1.020 21.747 51.916 9.584 -99.200 -91.000 TYR 386 0.840 10.467 64.217 10.910 -99.200 -91.000 PHE 391 1.000 28.450 71.104 7.990 -99.200 -91.000 PHE 393 1.000 30.829 63.882 7.400 -99.200 -91.000 PHE 408 1.000 22.955 62.359 4.319 -99.200 -91.000 HIS 424 0.900 18.647 58.538 10.918 -99.200 -91.000 TYR 443 0.840 24.620 61.649 28.909 -99.200 -91.000 HIS 455 0.900 31.455 69.023 18.690 -99.200 -91.000 HIS 457 0.900 38.914 74.319 12.178 -99.200 -91.000 PHE 464 1.000 26.422 64.339 16.405 -99.200 -91.000 TYR 472 0.840 19.920 75.332 18.127 -99.200 -91.000 HIS 477 0.900 32.221 76.542 9.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jehB1 THR 1 HA -0.12 0.16 0.12 -0.75 4.39 3.79 1jehB1 ILE 2 H -0.23 0.53 0.17 -0.55 8.25 8.17 1jehB1 ILE 2 HA -0.09 0.14 0.79 -0.75 4.18 4.26 1jehB1 ILE 2 HB -0.47 -0.00 0.11 -0.04 1.89 1.49 1jehB1 ILE 2 HG12 -0.10 0.04 -0.05 -0.04 1.49 1.34 1jehB1 ILE 2 HG13 -0.22 0.06 -0.32 -0.04 1.21 0.69 1jehB1 ILE 2 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1jehB1 ILE 2 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.67 1jehB1 ASN 3 H -0.04 0.20 0.07 -0.55 8.53 8.22 1jehB1 ASN 3 HA -0.01 0.08 1.18 -0.75 4.76 5.26 1jehB1 ASN 3 HB2 -0.02 0.14 0.11 -0.04 2.88 3.08 1jehB1 ASN 3 HB3 -0.03 -0.06 -0.05 -0.04 2.79 2.61 1jehB1 ASN 3 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 1jehB1 ASN 3 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.66 1jehB1 LYS 4 H 0.03 0.15 0.07 -0.55 8.42 8.12 1jehB1 LYS 4 HA -0.03 0.19 0.96 -0.75 4.32 4.69 1jehB1 LYS 4 HB2 0.06 -0.05 -0.02 -0.04 1.87 1.82 1jehB1 LYS 4 HB3 -0.12 0.06 -0.04 -0.04 1.79 1.64 1jehB1 LYS 4 HG2 0.04 0.05 -0.06 -0.04 1.46 1.44 1jehB1 LYS 4 HG3 0.14 -0.04 -0.21 -0.04 1.46 1.32 1jehB1 LYS 4 HD2 0.25 -0.02 -0.08 -0.04 1.69 1.80 1jehB1 LYS 4 HD3 0.09 0.03 -0.05 -0.04 1.68 1.71 1jehB1 LYS 4 HE2 0.20 -0.00 -0.07 -0.04 2.99 3.07 1jehB1 LYS 4 HE3 0.15 0.00 -0.05 -0.04 2.99 3.05 1jehB1 SER 5 H -0.13 0.19 0.17 -0.55 8.46 8.14 1jehB1 SER 5 HA -0.07 0.13 1.17 -0.75 4.49 4.96 1jehB1 SER 5 HB2 -0.02 0.16 0.10 -0.04 3.95 4.15 1jehB1 SER 5 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 1jehB1 HIS 6 H 0.04 0.39 0.14 -0.55 8.41 8.43 1jehB1 HIS 6 HA 0.04 0.15 0.79 -0.75 4.63 4.85 1jehB1 HIS 6 HB2 0.04 -0.07 -0.15 -0.04 3.26 3.05 1jehB1 HIS 6 HB3 0.03 0.22 0.00 -0.04 3.20 3.41 1jehB1 HIS 6 HD2 0.15 -0.05 -0.24 -0.04 6.97 6.79 1jehB1 HIS 6 HE1 0.03 0.01 -0.10 -0.04 7.75 7.65 1jehB1 ASP 7 H 0.15 0.30 0.33 -0.55 8.40 8.64 1jehB1 ASP 7 HA 0.06 0.06 0.80 -0.75 4.63 4.80 1jehB1 ASP 7 HB2 0.15 -0.06 0.27 -0.04 2.71 3.03 1jehB1 ASP 7 HB3 0.06 0.04 0.04 -0.04 2.70 2.81 1jehB1 VAL 8 H 0.02 0.52 0.22 -0.55 8.24 8.44 1jehB1 VAL 8 HA -0.07 0.38 1.02 -0.75 4.13 4.70 1jehB1 VAL 8 HB -0.12 -0.07 -0.02 -0.04 2.12 1.87 1jehB1 VAL 8 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 1jehB1 VAL 8 HG23 -0.52 0.00 -0.17 -0.04 0.95 0.21 1jehB1 VAL 9 H -0.03 0.55 0.34 -0.55 8.24 8.55 1jehB1 VAL 9 HA -0.04 0.29 0.98 -0.75 4.13 4.62 1jehB1 VAL 9 HB 0.04 0.02 -0.15 -0.04 2.12 1.99 1jehB1 VAL 9 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.87 1jehB1 VAL 9 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1jehB1 ILE 10 H -0.02 0.53 0.36 -0.55 8.25 8.56 1jehB1 ILE 10 HA -0.03 0.29 1.05 -0.75 4.18 4.73 1jehB1 ILE 10 HB 0.01 -0.07 0.16 -0.04 1.89 1.95 1jehB1 ILE 10 HG12 -0.06 0.18 -0.04 -0.04 1.49 1.53 1jehB1 ILE 10 HG13 -0.04 0.00 -0.11 -0.04 1.21 1.03 1jehB1 ILE 10 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1jehB1 ILE 10 HD13 -0.06 0.02 -0.34 -0.04 0.88 0.46 1jehB1 ILE 11 H -0.03 0.59 0.29 -0.55 8.25 8.55 1jehB1 ILE 11 HA -0.01 0.15 0.91 -0.75 4.18 4.48 1jehB1 ILE 11 HB -0.06 -0.12 0.28 -0.04 1.89 1.95 1jehB1 ILE 11 HG12 -0.13 0.09 -0.09 -0.04 1.49 1.32 1jehB1 ILE 11 HG13 -0.29 0.05 -0.11 -0.04 1.21 0.82 1jehB1 ILE 11 HG23 -0.05 0.00 -0.00 -0.04 0.93 0.84 1jehB1 ILE 11 HD13 -0.10 0.00 -0.21 -0.04 0.88 0.52 1jehB1 GLY 12 H 0.05 0.55 0.09 -0.55 8.43 8.57 1jehB1 GLY 12 HA2 0.04 -0.04 0.41 -0.51 4.01 3.91 1jehB1 GLY 12 HA3 0.03 0.21 0.65 -0.51 4.01 4.39 1jehB1 GLY 13 H 0.04 0.10 0.16 -0.55 8.43 8.18 1jehB1 GLY 13 HA2 0.11 0.28 0.82 -0.51 4.01 4.71 1jehB1 GLY 13 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 1jehB1 GLY 14 H 0.05 0.19 -0.03 -0.55 8.43 8.08 1jehB1 GLY 14 HA2 0.09 0.10 -0.05 -0.51 4.01 3.63 1jehB1 GLY 14 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 1jehB1 PRO 15 HA -0.24 0.14 0.40 -0.51 4.44 4.23 1jehB1 PRO 15 HB2 -0.04 -0.08 0.16 -0.04 2.28 2.27 1jehB1 PRO 15 HB3 -0.05 0.19 0.11 -0.04 2.02 2.22 1jehB1 PRO 15 HG2 0.02 -0.05 0.16 -0.04 2.03 2.12 1jehB1 PRO 15 HG3 0.12 0.14 0.13 -0.04 2.03 2.37 1jehB1 PRO 15 HD2 0.02 0.02 0.22 -0.04 3.68 3.91 1jehB1 PRO 15 HD3 0.09 0.39 0.15 -0.04 3.65 4.24 1jehB1 ALA 16 H -0.06 0.01 -0.23 -0.55 8.40 7.57 1jehB1 ALA 16 HA -0.13 0.20 0.13 -0.75 4.34 3.78 1jehB1 ALA 16 HB3 -0.08 -0.02 -0.08 -0.04 1.41 1.19 1jehB1 GLY 17 H -0.03 -0.10 -0.46 -0.55 8.43 7.30 1jehB1 GLY 17 HA2 -0.02 0.09 0.12 -0.51 4.01 3.70 1jehB1 GLY 17 HA3 0.04 0.06 0.02 -0.51 4.01 3.61 1jehB1 TYR 18 H 0.18 0.50 -0.17 -0.55 8.29 8.25 1jehB1 TYR 18 HA 0.24 0.10 0.32 -0.75 4.56 4.48 1jehB1 TYR 18 HB2 0.05 0.05 0.03 -0.04 3.06 3.15 1jehB1 TYR 18 HB3 -0.03 -0.00 0.05 -0.04 2.98 2.96 1jehB1 TYR 18 HD2 -0.01 0.06 -0.37 -0.04 7.15 6.80 1jehB1 TYR 18 HE2 -0.04 -0.04 -0.11 -0.04 6.85 6.62 1jehB1 VAL 19 H -0.53 0.34 -0.26 -0.55 8.24 7.23 1jehB1 VAL 19 HA -0.09 0.09 0.48 -0.75 4.13 3.86 1jehB1 VAL 19 HB -0.14 0.02 0.03 -0.04 2.12 1.99 1jehB1 VAL 19 HG13 -0.61 -0.00 0.03 -0.04 0.97 0.34 1jehB1 VAL 19 HG23 -0.19 0.06 -0.03 -0.04 0.95 0.74 1jehB1 ALA 20 H -0.10 0.34 -0.31 -0.55 8.40 7.78 1jehB1 ALA 20 HA -0.04 0.08 0.31 -0.75 4.34 3.94 1jehB1 ALA 20 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1jehB1 ALA 21 H -0.00 0.31 -0.29 -0.55 8.40 7.87 1jehB1 ALA 21 HA -0.09 0.07 0.37 -0.75 4.34 3.93 1jehB1 ALA 21 HB3 -0.18 0.03 -0.03 -0.04 1.41 1.19 1jehB1 ILE 22 H 0.05 0.42 -0.16 -0.55 8.25 8.01 1jehB1 ILE 22 HA -0.01 0.09 0.37 -0.75 4.18 3.88 1jehB1 ILE 22 HB 0.08 0.00 0.16 -0.04 1.89 2.10 1jehB1 ILE 22 HG12 0.20 0.05 -0.08 -0.04 1.49 1.62 1jehB1 ILE 22 HG13 0.32 0.05 0.02 -0.04 1.21 1.56 1jehB1 ILE 22 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 1jehB1 ILE 22 HD13 0.29 -0.04 -0.09 -0.04 0.88 1.01 1jehB1 LYS 23 H 0.01 0.47 -0.29 -0.55 8.42 8.05 1jehB1 LYS 23 HA 0.02 0.05 0.32 -0.75 4.32 3.96 1jehB1 LYS 23 HB2 0.00 0.09 0.10 -0.04 1.87 2.03 1jehB1 LYS 23 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1jehB1 LYS 23 HG2 0.03 -0.03 0.01 -0.04 1.46 1.42 1jehB1 LYS 23 HG3 0.04 0.02 -0.08 -0.04 1.46 1.40 1jehB1 LYS 23 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1jehB1 LYS 23 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1jehB1 LYS 23 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1jehB1 LYS 23 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1jehB1 ALA 24 H 0.04 0.50 -0.23 -0.55 8.40 8.16 1jehB1 ALA 24 HA 0.32 0.05 0.33 -0.75 4.34 4.29 1jehB1 ALA 24 HB3 0.09 0.00 0.03 -0.04 1.41 1.50 1jehB1 ALA 25 H 0.02 0.40 -0.32 -0.55 8.40 7.95 1jehB1 ALA 25 HA 0.03 0.24 0.34 -0.75 4.34 4.20 1jehB1 ALA 25 HB3 -0.05 0.09 0.07 -0.04 1.41 1.48 1jehB1 GLN 26 H 0.01 0.36 -0.22 -0.55 8.47 8.08 1jehB1 GLN 26 HA -0.01 0.06 0.53 -0.75 4.36 4.18 1jehB1 GLN 26 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1jehB1 GLN 26 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.94 1jehB1 GLN 26 HG2 0.00 -0.04 0.05 -0.04 2.40 2.38 1jehB1 GLN 26 HG3 0.01 0.20 0.09 -0.04 2.39 2.65 1jehB1 GLN 26 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.82 1jehB1 GLN 26 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 1jehB1 LEU 27 H 0.00 0.35 -0.43 -0.55 8.37 7.75 1jehB1 LEU 27 HA -0.10 0.08 0.73 -0.75 4.35 4.31 1jehB1 LEU 27 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 1jehB1 LEU 27 HB3 -0.22 -0.06 0.20 -0.04 1.64 1.52 1jehB1 LEU 27 HG 0.03 0.17 -0.03 -0.04 1.64 1.77 1jehB1 LEU 27 HD13 0.13 -0.05 -0.13 -0.04 0.93 0.85 1jehB1 LEU 27 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1jehB1 GLY 28 H -0.08 0.35 -0.67 -0.55 8.43 7.47 1jehB1 GLY 28 HA2 -0.08 0.02 0.31 -0.51 4.01 3.75 1jehB1 GLY 28 HA3 -0.19 0.01 0.39 -0.51 4.01 3.71 1jehB1 PHE 29 H -0.23 0.33 -0.41 -0.55 8.34 7.48 1jehB1 PHE 29 HA 0.01 -0.01 0.34 -0.75 4.62 4.20 1jehB1 PHE 29 HB2 -0.01 -0.01 -0.21 -0.04 3.15 2.87 1jehB1 PHE 29 HB3 0.01 -0.13 -0.12 -0.04 3.06 2.78 1jehB1 PHE 29 HD2 0.01 -0.07 0.03 -0.04 7.28 7.20 1jehB1 PHE 29 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 1jehB1 PHE 29 HZ 0.02 0.03 -0.25 -0.04 7.32 7.09 1jehB1 ASN 30 H 0.20 0.06 0.19 -0.55 8.53 8.44 1jehB1 ASN 30 HA 0.08 0.23 0.77 -0.75 4.76 5.09 1jehB1 ASN 30 HB2 0.11 0.09 0.21 -0.04 2.88 3.26 1jehB1 ASN 30 HB3 0.16 -0.42 0.38 -0.04 2.79 2.87 1jehB1 ASN 30 HD21 0.10 0.03 0.10 -0.04 7.03 7.22 1jehB1 ASN 30 HD22 0.08 -0.04 0.11 -0.04 7.74 7.85 1jehB1 THR 31 H -0.01 0.39 0.15 -0.55 8.28 8.26 1jehB1 THR 31 HA -0.07 0.27 0.91 -0.75 4.39 4.75 1jehB1 THR 31 HB -0.13 0.02 0.02 -0.04 4.32 4.20 1jehB1 THR 31 HG23 -0.11 -0.01 -0.09 -0.04 1.22 0.97 1jehB1 ALA 32 H -0.16 0.57 0.39 -0.55 8.40 8.66 1jehB1 ALA 32 HA -0.34 0.17 0.94 -0.75 4.34 4.35 1jehB1 ALA 32 HB3 -0.40 0.00 0.02 -0.04 1.41 0.99 1jehB1 CYS 33 H -0.11 0.68 0.19 -0.55 8.50 8.71 1jehB1 CYS 33 HA 0.02 0.12 1.03 -0.75 4.58 5.00 1jehB1 CYS 33 HB2 -0.11 0.01 -0.15 -0.04 2.97 2.68 1jehB1 CYS 33 HB3 0.04 -0.02 -0.01 -0.04 2.97 2.94 1jehB1 VAL 34 H 0.08 0.70 0.31 -0.55 8.24 8.78 1jehB1 VAL 34 HA 0.21 0.30 0.91 -0.75 4.13 4.80 1jehB1 VAL 34 HB 0.04 -0.10 0.23 -0.04 2.12 2.25 1jehB1 VAL 34 HG13 0.04 0.01 -0.21 -0.04 0.97 0.78 1jehB1 VAL 34 HG23 0.10 0.00 -0.16 -0.04 0.95 0.85 1jehB1 GLU 35 H 0.24 0.71 0.26 -0.55 8.60 9.26 1jehB1 GLU 35 HA 0.11 -0.09 0.91 -0.75 4.29 4.47 1jehB1 GLU 35 HB2 0.16 -0.09 -0.23 -0.04 2.09 1.89 1jehB1 GLU 35 HB3 0.56 0.13 -0.04 -0.04 1.99 2.60 1jehB1 GLU 35 HG2 0.08 0.07 -0.22 -0.04 2.34 2.22 1jehB1 GLU 35 HG3 0.14 0.25 -0.30 -0.04 2.34 2.39 1jehB1 LYS 36 H 0.06 0.05 0.09 -0.55 8.42 8.07 1jehB1 LYS 36 HA 0.04 0.05 0.16 -0.75 4.32 3.82 1jehB1 LYS 36 HB2 0.05 0.05 0.03 -0.04 1.87 1.96 1jehB1 LYS 36 HB3 0.03 -0.10 0.07 -0.04 1.79 1.74 1jehB1 LYS 36 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.28 1jehB1 LYS 36 HG3 0.05 0.04 -0.07 -0.04 1.46 1.43 1jehB1 LYS 36 HD2 0.00 -0.07 -0.13 -0.04 1.69 1.46 1jehB1 LYS 36 HD3 0.04 0.01 -0.09 -0.04 1.68 1.61 1jehB1 LYS 36 HE2 0.15 0.07 -0.03 -0.04 2.99 3.14 1jehB1 LYS 36 HE3 0.08 -0.02 -0.00 -0.04 2.99 3.01 1jehB1 ARG 37 H 0.03 -0.05 -0.10 -0.55 8.46 7.79 1jehB1 ARG 37 HA 0.01 0.16 0.67 -0.75 4.34 4.42 1jehB1 ARG 37 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1jehB1 ARG 37 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1jehB1 ARG 37 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.55 1jehB1 ARG 37 HG3 0.01 -0.17 -0.15 -0.04 1.67 1.32 1jehB1 ARG 37 HD2 -0.03 0.08 -0.10 -0.04 3.22 3.12 1jehB1 ARG 37 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.13 1jehB1 GLY 38 H 0.01 0.11 0.09 -0.55 8.43 8.08 1jehB1 GLY 38 HA2 0.02 0.14 0.29 -0.51 4.01 3.94 1jehB1 GLY 38 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 1jehB1 LYS 39 H 0.02 -0.01 -0.39 -0.55 8.42 7.48 1jehB1 LYS 39 HA 0.03 0.25 0.90 -0.75 4.32 4.75 1jehB1 LYS 39 HB2 -0.04 -0.12 -0.06 -0.04 1.87 1.62 1jehB1 LYS 39 HB3 -0.08 0.18 -0.05 -0.04 1.79 1.79 1jehB1 LYS 39 HG2 -0.06 0.00 -0.06 -0.04 1.46 1.30 1jehB1 LYS 39 HG3 -0.04 0.08 -0.02 -0.04 1.46 1.44 1jehB1 LYS 39 HD2 -0.01 -0.03 -0.51 -0.04 1.69 1.10 1jehB1 LYS 39 HD3 -0.03 -0.05 -0.15 -0.04 1.68 1.42 1jehB1 LYS 39 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.87 1jehB1 LYS 39 HE3 -0.02 0.06 -0.05 -0.04 2.99 2.94 1jehB1 LEU 40 H -0.24 0.20 0.10 -0.55 8.37 7.89 1jehB1 LEU 40 HA -0.19 0.08 0.79 -0.75 4.35 4.27 1jehB1 LEU 40 HB2 -0.56 0.06 0.07 -0.04 1.64 1.16 1jehB1 LEU 40 HB3 -0.51 -0.07 0.18 -0.04 1.64 1.19 1jehB1 LEU 40 HG -1.28 0.03 -0.04 -0.04 1.64 0.32 1jehB1 LEU 40 HD13 -0.41 -0.00 -0.07 -0.04 0.93 0.40 1jehB1 LEU 40 HD23 -1.07 0.01 -0.08 -0.04 0.89 -0.29 1jehB1 GLY 41 H -0.18 0.66 0.27 -0.55 8.43 8.63 1jehB1 GLY 41 HA2 -0.20 0.00 0.33 -0.51 4.01 3.64 1jehB1 GLY 41 HA3 -0.18 0.20 0.76 -0.51 4.01 4.28 1jehB1 GLY 42 H -0.05 0.25 -0.37 -0.55 8.43 7.72 1jehB1 GLY 42 HA2 -0.02 0.13 0.20 -0.51 4.01 3.82 1jehB1 GLY 42 HA3 0.01 -0.14 0.39 -0.51 4.01 3.75 1jehB1 THR 43 H -0.02 0.12 0.20 -0.55 8.28 8.03 1jehB1 THR 43 HA -0.04 0.12 0.38 -0.75 4.39 4.10 1jehB1 THR 43 HB -0.02 -0.08 0.12 -0.04 4.32 4.31 1jehB1 THR 43 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 1jehB1 CYS 44 H -0.00 0.09 -0.02 -0.55 8.50 8.02 1jehB1 CYS 44 HA -0.01 -0.24 0.42 -0.75 4.58 3.99 1jehB1 CYS 44 HB2 0.01 -0.06 0.20 -0.04 2.97 3.08 1jehB1 CYS 44 HB3 0.03 0.21 0.25 -0.04 2.97 3.42 1jehB1 LEU 45 H -0.02 0.46 -0.06 -0.55 8.37 8.20 1jehB1 LEU 45 HA -0.05 -0.03 0.46 -0.75 4.35 3.97 1jehB1 LEU 45 HB2 -0.10 -0.03 0.12 -0.04 1.64 1.59 1jehB1 LEU 45 HB3 -0.10 0.13 -0.03 -0.04 1.64 1.59 1jehB1 LEU 45 HG -0.07 0.00 0.01 -0.04 1.64 1.54 1jehB1 LEU 45 HD13 -0.01 -0.05 0.02 -0.04 0.93 0.86 1jehB1 LEU 45 HD23 -0.21 0.01 -0.18 -0.04 0.89 0.47 1jehB1 ASN 46 H -0.05 0.25 -0.36 -0.55 8.53 7.83 1jehB1 ASN 46 HA -0.06 0.17 0.52 -0.75 4.76 4.65 1jehB1 ASN 46 HB2 -0.04 0.06 0.02 -0.04 2.88 2.88 1jehB1 ASN 46 HB3 -0.04 -0.01 -0.08 -0.04 2.79 2.62 1jehB1 ASN 46 HD21 -0.09 0.32 -0.33 -0.04 7.03 6.89 1jehB1 ASN 46 HD22 -0.06 0.23 -0.24 -0.04 7.74 7.63 1jehB1 VAL 47 H -0.04 0.28 0.08 -0.55 8.24 8.01 1jehB1 VAL 47 HA -0.03 0.26 0.79 -0.75 4.13 4.40 1jehB1 VAL 47 HB -0.02 -0.10 0.18 -0.04 2.12 2.15 1jehB1 VAL 47 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1jehB1 VAL 47 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.86 1jehB1 GLY 48 H -0.03 0.20 -0.23 -0.55 8.43 7.82 1jehB1 GLY 48 HA2 -0.01 0.17 0.89 -0.51 4.01 4.56 1jehB1 GLY 48 HA3 -0.02 -0.22 0.16 -0.51 4.01 3.43 1jehB1 CYS 49 H -0.02 -0.05 0.22 -0.55 8.50 8.10 1jehB1 CYS 49 HA -0.06 0.03 0.42 -0.75 4.58 4.21 1jehB1 CYS 49 HB2 -0.05 0.01 0.09 -0.04 2.97 2.98 1jehB1 CYS 49 HB3 -0.08 0.04 0.05 -0.04 2.97 2.94 1jehB1 ILE 50 H -0.06 0.30 -0.01 -0.55 8.25 7.93 1jehB1 ILE 50 HA -0.09 0.01 0.31 -0.75 4.18 3.65 1jehB1 ILE 50 HB -0.06 0.28 0.19 -0.04 1.89 2.25 1jehB1 ILE 50 HG12 -0.05 -0.12 -0.05 -0.04 1.49 1.22 1jehB1 ILE 50 HG13 -0.06 0.04 0.02 -0.04 1.21 1.17 1jehB1 ILE 50 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 1jehB1 ILE 50 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 1jehB1 PRO 51 HA -0.09 0.08 0.55 -0.51 4.44 4.47 1jehB1 PRO 51 HB2 -0.06 0.06 -0.10 -0.04 2.28 2.14 1jehB1 PRO 51 HB3 -0.06 0.10 0.01 -0.04 2.02 2.02 1jehB1 PRO 51 HG2 -0.04 0.12 -0.30 -0.04 2.03 1.76 1jehB1 PRO 51 HG3 -0.04 0.10 -0.40 -0.04 2.03 1.65 1jehB1 PRO 51 HD2 -0.05 -0.07 -0.35 -0.04 3.68 3.16 1jehB1 PRO 51 HD3 -0.06 0.40 -0.09 -0.04 3.65 3.86 1jehB1 SER 52 H -0.05 0.47 -0.19 -0.55 8.46 8.14 1jehB1 SER 52 HA -0.04 0.10 0.41 -0.75 4.49 4.21 1jehB1 SER 52 HB2 0.01 -0.07 -0.03 -0.04 3.95 3.82 1jehB1 SER 52 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 1jehB1 LYS 53 H -0.10 0.55 -0.06 -0.55 8.42 8.26 1jehB1 LYS 53 HA -0.07 0.04 0.48 -0.75 4.32 4.02 1jehB1 LYS 53 HB2 -0.17 0.20 0.13 -0.04 1.87 1.99 1jehB1 LYS 53 HB3 -0.14 -0.00 -0.05 -0.04 1.79 1.55 1jehB1 LYS 53 HG2 -0.53 -0.03 -0.01 -0.04 1.46 0.85 1jehB1 LYS 53 HG3 -0.38 -0.01 0.06 -0.04 1.46 1.08 1jehB1 LYS 53 HD2 -0.32 0.19 0.06 -0.04 1.69 1.58 1jehB1 LYS 53 HD3 -1.09 -0.09 0.00 -0.04 1.68 0.46 1jehB1 LYS 53 HE2 -0.12 -0.06 -0.03 -0.04 2.99 2.74 1jehB1 LYS 53 HE3 -0.11 -0.05 -0.14 -0.04 2.99 2.64 1jehB1 ALA 54 H -0.09 0.41 -0.25 -0.55 8.40 7.93 1jehB1 ALA 54 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1jehB1 ALA 54 HB3 -0.11 0.06 0.15 -0.04 1.41 1.47 1jehB1 LEU 55 H -0.12 0.49 -0.10 -0.55 8.37 8.09 1jehB1 LEU 55 HA -0.33 0.05 0.50 -0.75 4.35 3.81 1jehB1 LEU 55 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 1jehB1 LEU 55 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.54 1jehB1 LEU 55 HG -0.20 0.20 0.11 -0.04 1.64 1.71 1jehB1 LEU 55 HD13 -0.06 0.04 0.04 -0.04 0.93 0.91 1jehB1 LEU 55 HD23 -0.80 -0.01 -0.02 -0.04 0.89 0.02 1jehB1 LEU 56 H -0.01 0.21 -0.43 -0.55 8.37 7.60 1jehB1 LEU 56 HA 0.07 0.06 0.52 -0.75 4.35 4.24 1jehB1 LEU 56 HB2 0.02 0.33 0.25 -0.04 1.64 2.20 1jehB1 LEU 56 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 1jehB1 LEU 56 HG 0.10 0.28 0.02 -0.04 1.64 2.00 1jehB1 LEU 56 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.93 1jehB1 LEU 56 HD23 0.09 -0.07 -0.15 -0.04 0.89 0.71 1jehB1 ASN 57 H 0.04 0.44 -0.11 -0.55 8.53 8.35 1jehB1 ASN 57 HA 0.12 0.07 0.59 -0.75 4.76 4.79 1jehB1 ASN 57 HB2 0.04 0.00 0.12 -0.04 2.88 3.01 1jehB1 ASN 57 HB3 0.03 0.10 0.20 -0.04 2.79 3.08 1jehB1 ASN 57 HD21 0.06 0.00 -0.02 -0.04 7.03 7.04 1jehB1 ASN 57 HD22 0.11 -0.02 0.10 -0.04 7.74 7.89 1jehB1 ASN 58 H 0.11 0.48 -0.03 -0.55 8.53 8.55 1jehB1 ASN 58 HA 0.13 0.06 0.52 -0.75 4.76 4.72 1jehB1 ASN 58 HB2 0.38 0.08 0.12 -0.04 2.88 3.42 1jehB1 ASN 58 HB3 0.31 -0.04 0.05 -0.04 2.79 3.07 1jehB1 ASN 58 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1jehB1 ASN 58 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 1jehB1 SER 59 H 0.25 0.37 -0.29 -0.55 8.46 8.25 1jehB1 SER 59 HA 0.03 0.05 0.48 -0.75 4.49 4.29 1jehB1 SER 59 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 1jehB1 SER 59 HB3 0.08 0.03 0.13 -0.04 3.93 4.13 1jehB1 HIS 60 H 0.21 0.25 -0.42 -0.55 8.41 7.90 1jehB1 HIS 60 HA 0.10 0.09 0.54 -0.75 4.63 4.60 1jehB1 HIS 60 HB2 0.04 0.16 0.17 -0.04 3.26 3.59 1jehB1 HIS 60 HB3 0.01 0.11 0.17 -0.04 3.20 3.45 1jehB1 HIS 60 HD2 0.09 0.05 0.07 -0.04 6.97 7.13 1jehB1 HIS 60 HE1 -0.59 -0.02 -0.03 -0.04 7.75 7.06 1jehB1 LEU 61 H 0.09 0.41 -0.20 -0.55 8.37 8.13 1jehB1 LEU 61 HA -0.15 0.03 0.52 -0.75 4.35 3.99 1jehB1 LEU 61 HB2 0.06 0.11 0.20 -0.04 1.64 1.97 1jehB1 LEU 61 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 1jehB1 LEU 61 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1jehB1 LEU 61 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1jehB1 LEU 61 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 1jehB1 PHE 62 H 0.19 0.37 -0.28 -0.55 8.34 8.06 1jehB1 PHE 62 HA -0.01 0.00 0.47 -0.75 4.62 4.33 1jehB1 PHE 62 HB2 -0.07 -0.04 0.10 -0.04 3.15 3.09 1jehB1 PHE 62 HB3 -0.06 0.17 0.18 -0.04 3.06 3.31 1jehB1 PHE 62 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.16 1jehB1 PHE 62 HE2 -0.06 0.09 -0.15 -0.04 7.38 7.22 1jehB1 PHE 62 HZ -0.19 0.04 0.06 -0.04 7.32 7.18 1jehB1 HIS 63 H 0.17 0.48 -0.22 -0.55 8.41 8.29 1jehB1 HIS 63 HA -0.22 0.08 0.41 -0.75 4.63 4.14 1jehB1 HIS 63 HB2 0.06 0.16 0.23 -0.04 3.26 3.67 1jehB1 HIS 63 HB3 -0.04 0.11 0.23 -0.04 3.20 3.45 1jehB1 HIS 63 HD2 0.13 -0.04 0.01 -0.04 6.97 7.03 1jehB1 HIS 63 HE1 0.03 0.05 0.05 -0.04 7.75 7.83 1jehB1 GLN 64 H -0.19 0.43 -0.21 -0.55 8.47 7.96 1jehB1 GLN 64 HA -0.26 -0.00 0.59 -0.75 4.36 3.93 1jehB1 GLN 64 HB2 -0.21 0.09 0.17 -0.04 2.15 2.16 1jehB1 GLN 64 HB3 -0.17 -0.04 0.00 -0.04 2.02 1.78 1jehB1 GLN 64 HG2 -0.28 -0.02 0.05 -0.04 2.40 2.11 1jehB1 GLN 64 HG3 -0.69 0.19 0.05 -0.04 2.39 1.89 1jehB1 GLN 64 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.81 1jehB1 GLN 64 HE22 -0.12 0.02 -0.00 -0.04 7.69 7.55 1jehB1 MET 65 H -0.14 0.50 -0.17 -0.55 8.47 8.11 1jehB1 MET 65 HA -0.11 -0.02 0.48 -0.75 4.52 4.11 1jehB1 MET 65 HB2 -0.10 0.14 0.19 -0.04 2.15 2.34 1jehB1 MET 65 HB3 -0.07 -0.08 0.05 -0.04 2.03 1.88 1jehB1 MET 65 HG2 -0.05 -0.07 0.03 -0.04 2.63 2.50 1jehB1 MET 65 HG3 -0.06 0.22 0.13 -0.04 2.56 2.80 1jehB1 MET 65 HE3 0.01 -0.02 -0.05 -0.04 2.10 1.99 1jehB1 HIS 66 H -0.23 0.41 -0.22 -0.55 8.41 7.82 1jehB1 HIS 66 HA -0.22 0.06 0.64 -0.75 4.63 4.36 1jehB1 HIS 66 HB2 -0.81 0.14 0.10 -0.04 3.26 2.66 1jehB1 HIS 66 HB3 -0.34 0.04 0.07 -0.04 3.20 2.93 1jehB1 HIS 66 HD2 -0.36 -0.03 0.03 -0.04 6.97 6.57 1jehB1 HIS 66 HE1 -0.03 -0.05 0.06 -0.04 7.75 7.70 1jehB1 THR 67 H -0.20 0.35 0.00 -0.55 8.28 7.88 1jehB1 THR 67 HA -0.09 0.22 1.06 -0.75 4.39 4.83 1jehB1 THR 67 HB -0.11 -0.04 0.07 -0.04 4.32 4.19 1jehB1 THR 67 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.11 1jehB1 GLU 68 H -0.18 0.24 0.24 -0.55 8.60 8.35 1jehB1 GLU 68 HA -0.08 0.10 0.62 -0.75 4.29 4.17 1jehB1 GLU 68 HB2 -0.14 0.08 0.23 -0.04 2.09 2.22 1jehB1 GLU 68 HB3 -0.08 -0.01 0.09 -0.04 1.99 1.95 1jehB1 GLU 68 HG2 -0.07 0.03 0.06 -0.04 2.34 2.32 1jehB1 GLU 68 HG3 -0.15 -0.05 0.04 -0.04 2.34 2.14 1jehB1 ALA 69 H -0.12 0.35 -0.07 -0.55 8.40 8.01 1jehB1 ALA 69 HA -0.07 0.00 0.26 -0.75 4.34 3.78 1jehB1 ALA 69 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 1jehB1 GLN 70 H -0.08 0.20 -0.11 -0.55 8.47 7.94 1jehB1 GLN 70 HA -0.05 0.11 0.33 -0.75 4.36 4.00 1jehB1 GLN 70 HB2 -0.06 0.03 0.12 -0.04 2.15 2.20 1jehB1 GLN 70 HB3 -0.05 0.05 0.05 -0.04 2.02 2.02 1jehB1 GLN 70 HG2 -0.03 -0.00 -0.13 -0.04 2.40 2.19 1jehB1 GLN 70 HG3 -0.04 -0.04 -0.01 -0.04 2.39 2.26 1jehB1 GLN 70 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.90 1jehB1 GLN 70 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 1jehB1 LYS 71 H -0.05 0.23 -0.20 -0.55 8.42 7.84 1jehB1 LYS 71 HA -0.03 0.04 0.51 -0.75 4.32 4.09 1jehB1 LYS 71 HB2 -0.04 0.19 0.13 -0.04 1.87 2.11 1jehB1 LYS 71 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 1jehB1 LYS 71 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 1jehB1 LYS 71 HG3 -0.04 0.02 0.08 -0.04 1.46 1.48 1jehB1 LYS 71 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 1jehB1 LYS 71 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1jehB1 LYS 71 HE2 -0.03 0.06 0.04 -0.04 2.99 3.03 1jehB1 LYS 71 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1jehB1 ARG 72 H -0.04 0.36 -0.27 -0.55 8.46 7.95 1jehB1 ARG 72 HA -0.02 0.10 0.61 -0.75 4.34 4.27 1jehB1 ARG 72 HB2 -0.04 0.07 0.02 -0.04 1.90 1.90 1jehB1 ARG 72 HB3 -0.03 -0.07 0.11 -0.04 1.80 1.78 1jehB1 ARG 72 HG2 -0.05 0.31 -0.14 -0.04 1.67 1.75 1jehB1 ARG 72 HG3 -0.05 -0.10 -0.07 -0.04 1.67 1.41 1jehB1 ARG 72 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1jehB1 ARG 72 HD3 -0.03 -0.02 -0.16 -0.04 3.22 2.98 1jehB1 GLY 73 H -0.03 0.27 -0.61 -0.55 8.43 7.52 1jehB1 GLY 73 HA2 -0.02 0.03 0.23 -0.51 4.01 3.75 1jehB1 GLY 73 HA3 -0.02 0.06 0.53 -0.51 4.01 4.07 1jehB1 ILE 74 H -0.04 0.53 0.03 -0.55 8.25 8.23 1jehB1 ILE 74 HA -0.03 0.13 0.87 -0.75 4.18 4.40 1jehB1 ILE 74 HB -0.04 -0.02 0.02 -0.04 1.89 1.80 1jehB1 ILE 74 HG12 -0.02 -0.01 -0.15 -0.04 1.49 1.26 1jehB1 ILE 74 HG13 -0.03 0.04 -0.54 -0.04 1.21 0.64 1jehB1 ILE 74 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1jehB1 ILE 74 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.73 1jehB1 ASP 75 H -0.03 0.22 0.02 -0.55 8.40 8.07 1jehB1 ASP 75 HA -0.04 0.14 0.92 -0.75 4.63 4.90 1jehB1 ASP 75 HB2 -0.02 0.00 0.10 -0.04 2.71 2.75 1jehB1 ASP 75 HB3 -0.03 -0.00 -0.10 -0.04 2.70 2.53 1jehB1 VAL 76 H -0.05 0.25 0.08 -0.55 8.24 7.97 1jehB1 VAL 76 HA -0.03 0.12 0.81 -0.75 4.13 4.27 1jehB1 VAL 76 HB -0.04 -0.06 -0.14 -0.04 2.12 1.85 1jehB1 VAL 76 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 1jehB1 VAL 76 HG23 -0.08 0.03 0.08 -0.04 0.95 0.93 1jehB1 ASN 77 H -0.02 0.23 0.03 -0.55 8.53 8.23 1jehB1 ASN 77 HA -0.02 0.13 0.67 -0.75 4.76 4.79 1jehB1 ASN 77 HB2 -0.01 0.03 0.05 -0.04 2.88 2.90 1jehB1 ASN 77 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 1jehB1 ASN 77 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1jehB1 ASN 77 HD22 -0.01 -0.01 0.10 -0.04 7.74 7.78 1jehB1 GLY 78 H -0.03 0.47 -0.22 -0.55 8.43 8.11 1jehB1 GLY 78 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1jehB1 GLY 78 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 1jehB1 ASP 79 H 0.00 0.21 0.06 -0.55 8.40 8.12 1jehB1 ASP 79 HA -0.00 0.17 0.86 -0.75 4.63 4.91 1jehB1 ASP 79 HB2 0.01 -0.00 -0.24 -0.04 2.71 2.44 1jehB1 ASP 79 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 1jehB1 ILE 80 H -0.00 0.24 0.09 -0.55 8.25 8.02 1jehB1 ILE 80 HA 0.09 0.08 0.78 -0.75 4.18 4.37 1jehB1 ILE 80 HB -0.08 0.06 0.15 -0.04 1.89 1.98 1jehB1 ILE 80 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.34 1jehB1 ILE 80 HG13 -0.05 -0.10 -0.14 -0.04 1.21 0.87 1jehB1 ILE 80 HG23 0.13 -0.00 -0.15 -0.04 0.93 0.86 1jehB1 ILE 80 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.69 1jehB1 LYS 81 H 0.13 0.25 0.19 -0.55 8.42 8.43 1jehB1 LYS 81 HA 0.25 0.23 0.93 -0.75 4.32 4.97 1jehB1 LYS 81 HB2 0.06 -0.00 -0.04 -0.04 1.87 1.85 1jehB1 LYS 81 HB3 0.02 0.00 -0.14 -0.04 1.79 1.63 1jehB1 LYS 81 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 1jehB1 LYS 81 HG3 0.05 0.03 0.09 -0.04 1.46 1.59 1jehB1 LYS 81 HD2 0.18 0.29 -0.27 -0.04 1.69 1.86 1jehB1 LYS 81 HD3 0.09 -0.08 -0.29 -0.04 1.68 1.35 1jehB1 LYS 81 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.94 1jehB1 LYS 81 HE3 0.08 0.04 0.02 -0.04 2.99 3.10 1jehB1 ILE 82 H -0.24 0.24 0.14 -0.55 8.25 7.84 1jehB1 ILE 82 HA -0.30 0.05 0.69 -0.75 4.18 3.87 1jehB1 ILE 82 HB -1.79 0.08 0.08 -0.04 1.89 0.22 1jehB1 ILE 82 HG12 -0.94 0.05 -0.06 -0.04 1.49 0.50 1jehB1 ILE 82 HG13 -0.52 -0.10 -0.35 -0.04 1.21 0.20 1jehB1 ILE 82 HG23 -0.48 0.01 0.14 -0.04 0.93 0.56 1jehB1 ILE 82 HD13 -0.66 -0.01 -0.03 -0.04 0.88 0.14 1jehB1 ASN 83 H -0.10 0.22 0.17 -0.55 8.53 8.28 1jehB1 ASN 83 HA -0.04 0.15 0.82 -0.75 4.76 4.93 1jehB1 ASN 83 HB2 -0.01 0.15 0.12 -0.04 2.88 3.10 1jehB1 ASN 83 HB3 0.00 -0.03 0.24 -0.04 2.79 2.96 1jehB1 ASN 83 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 1jehB1 ASN 83 HD22 0.00 0.09 0.05 -0.04 7.74 7.84 1jehB1 VAL 84 H -0.03 0.31 0.10 -0.55 8.24 8.07 1jehB1 VAL 84 HA 0.10 0.08 0.26 -0.75 4.13 3.82 1jehB1 VAL 84 HB 0.04 0.10 0.09 -0.04 2.12 2.31 1jehB1 VAL 84 HG13 0.15 -0.01 -0.17 -0.04 0.97 0.89 1jehB1 VAL 84 HG23 -0.04 -0.00 0.06 -0.04 0.95 0.93 1jehB1 ALA 85 H 0.03 0.09 -0.12 -0.55 8.40 7.85 1jehB1 ALA 85 HA 0.04 0.17 0.51 -0.75 4.34 4.31 1jehB1 ALA 85 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1jehB1 ASN 86 H 0.04 0.13 -0.12 -0.55 8.53 8.03 1jehB1 ASN 86 HA 0.02 0.10 0.59 -0.75 4.76 4.71 1jehB1 ASN 86 HB2 0.04 0.06 0.11 -0.04 2.88 3.05 1jehB1 ASN 86 HB3 0.04 0.04 0.03 -0.04 2.79 2.85 1jehB1 ASN 86 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1jehB1 ASN 86 HD22 0.01 0.00 0.04 -0.04 7.74 7.76 1jehB1 PHE 87 H 0.17 0.37 -0.23 -0.55 8.34 8.10 1jehB1 PHE 87 HA -0.04 0.03 0.48 -0.75 4.62 4.35 1jehB1 PHE 87 HB2 -0.07 0.05 0.05 -0.04 3.15 3.13 1jehB1 PHE 87 HB3 -0.06 0.08 0.15 -0.04 3.06 3.19 1jehB1 PHE 87 HD2 -0.06 0.02 -0.04 -0.04 7.28 7.16 1jehB1 PHE 87 HE2 -0.12 -0.05 -0.06 -0.04 7.38 7.11 1jehB1 PHE 87 HZ -0.18 0.10 0.05 -0.04 7.32 7.25 1jehB1 GLN 88 H 0.08 0.54 -0.12 -0.55 8.47 8.42 1jehB1 GLN 88 HA -0.21 0.08 0.46 -0.75 4.36 3.93 1jehB1 GLN 88 HB2 0.01 0.06 0.20 -0.04 2.15 2.38 1jehB1 GLN 88 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.89 1jehB1 GLN 88 HG2 0.10 0.12 0.06 -0.04 2.40 2.64 1jehB1 GLN 88 HG3 0.04 -0.02 -0.10 -0.04 2.39 2.27 1jehB1 GLN 88 HE21 0.05 0.15 -0.09 -0.04 6.97 7.04 1jehB1 GLN 88 HE22 0.15 0.08 -0.10 -0.04 7.69 7.78 1jehB1 LYS 89 H -0.01 0.37 -0.29 -0.55 8.42 7.93 1jehB1 LYS 89 HA -0.03 0.02 0.41 -0.75 4.32 3.95 1jehB1 LYS 89 HB2 -0.01 0.14 0.18 -0.04 1.87 2.14 1jehB1 LYS 89 HB3 -0.01 0.08 0.14 -0.04 1.79 1.96 1jehB1 LYS 89 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.32 1jehB1 LYS 89 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.44 1jehB1 LYS 89 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1jehB1 LYS 89 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 1jehB1 LYS 89 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1jehB1 LYS 89 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1jehB1 ALA 90 H -0.04 0.47 -0.30 -0.55 8.40 7.98 1jehB1 ALA 90 HA -0.04 -0.00 0.40 -0.75 4.34 3.95 1jehB1 ALA 90 HB3 -0.04 0.06 0.12 -0.04 1.41 1.51 1jehB1 LYS 91 H -0.16 0.40 -0.30 -0.55 8.42 7.80 1jehB1 LYS 91 HA -0.13 -0.02 0.48 -0.75 4.32 3.90 1jehB1 LYS 91 HB2 -0.30 0.06 0.12 -0.04 1.87 1.70 1jehB1 LYS 91 HB3 -0.17 0.25 0.21 -0.04 1.79 2.04 1jehB1 LYS 91 HG2 -0.11 -0.12 -0.09 -0.04 1.46 1.10 1jehB1 LYS 91 HG3 -0.16 0.06 0.17 -0.04 1.46 1.49 1jehB1 LYS 91 HD2 -0.10 -0.11 -0.02 -0.04 1.69 1.42 1jehB1 LYS 91 HD3 -0.18 0.11 0.06 -0.04 1.68 1.63 1jehB1 LYS 91 HE2 -0.09 0.10 0.01 -0.04 2.99 2.97 1jehB1 LYS 91 HE3 -0.07 -0.10 -0.11 -0.04 2.99 2.67 1jehB1 ASP 92 H -0.08 0.57 -0.05 -0.55 8.40 8.28 1jehB1 ASP 92 HA -0.06 0.01 0.37 -0.75 4.63 4.20 1jehB1 ASP 92 HB2 -0.04 0.11 0.15 -0.04 2.71 2.88 1jehB1 ASP 92 HB3 -0.04 -0.07 -0.01 -0.04 2.70 2.54 1jehB1 ASP 93 H -0.05 0.59 -0.18 -0.55 8.40 8.21 1jehB1 ASP 93 HA -0.04 0.03 0.53 -0.75 4.63 4.40 1jehB1 ASP 93 HB2 -0.04 0.14 0.14 -0.04 2.71 2.91 1jehB1 ASP 93 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.58 1jehB1 ALA 94 H -0.06 0.44 -0.23 -0.55 8.40 8.00 1jehB1 ALA 94 HA -0.05 0.01 0.42 -0.75 4.34 3.97 1jehB1 ALA 94 HB3 -0.06 0.06 0.14 -0.04 1.41 1.51 1jehB1 VAL 95 H -0.06 0.56 -0.07 -0.55 8.24 8.11 1jehB1 VAL 95 HA -0.07 -0.02 0.39 -0.75 4.13 3.68 1jehB1 VAL 95 HB -0.06 0.10 0.18 -0.04 2.12 2.30 1jehB1 VAL 95 HG13 -0.06 0.04 -0.01 -0.04 0.97 0.90 1jehB1 VAL 95 HG23 -0.07 0.08 0.06 -0.04 0.95 0.98 1jehB1 LYS 96 H -0.05 0.55 -0.25 -0.55 8.42 8.11 1jehB1 LYS 96 HA -0.06 -0.04 0.35 -0.75 4.32 3.81 1jehB1 LYS 96 HB2 -0.04 0.11 0.17 -0.04 1.87 2.07 1jehB1 LYS 96 HB3 -0.04 0.10 0.22 -0.04 1.79 2.03 1jehB1 LYS 96 HG2 -0.04 -0.02 -0.12 -0.04 1.46 1.24 1jehB1 LYS 96 HG3 -0.04 -0.05 0.04 -0.04 1.46 1.37 1jehB1 LYS 96 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1jehB1 LYS 96 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1jehB1 LYS 96 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1jehB1 LYS 96 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1jehB1 GLN 97 H -0.05 0.61 -0.12 -0.55 8.47 8.36 1jehB1 GLN 97 HA -0.05 0.04 0.44 -0.75 4.36 4.04 1jehB1 GLN 97 HB2 -0.05 0.08 0.18 -0.04 2.15 2.33 1jehB1 GLN 97 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.89 1jehB1 GLN 97 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 1jehB1 GLN 97 HG3 -0.04 0.19 0.10 -0.04 2.39 2.60 1jehB1 GLN 97 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 1jehB1 GLN 97 HE22 -0.04 0.10 -0.27 -0.04 7.69 7.45 1jehB1 LEU 98 H -0.07 0.59 -0.06 -0.55 8.37 8.28 1jehB1 LEU 98 HA -0.09 0.02 0.39 -0.75 4.35 3.92 1jehB1 LEU 98 HB2 -0.08 0.25 0.21 -0.04 1.64 1.98 1jehB1 LEU 98 HB3 -0.11 -0.11 -0.00 -0.04 1.64 1.38 1jehB1 LEU 98 HG -0.06 -0.02 -0.01 -0.04 1.64 1.50 1jehB1 LEU 98 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.79 1jehB1 LEU 98 HD23 -0.05 0.05 0.02 -0.04 0.89 0.87 1jehB1 THR 99 H -0.11 0.63 -0.06 -0.55 8.28 8.19 1jehB1 THR 99 HA -0.23 -0.03 0.37 -0.75 4.39 3.75 1jehB1 THR 99 HB -0.13 -0.11 0.03 -0.04 4.32 4.08 1jehB1 THR 99 HG23 -0.12 0.07 -0.00 -0.04 1.22 1.14 1jehB1 GLY 100 H -0.10 0.50 -0.21 -0.55 8.43 8.08 1jehB1 GLY 100 HA2 -0.09 0.00 0.49 -0.51 4.01 3.90 1jehB1 GLY 100 HA3 -0.07 0.15 0.34 -0.51 4.01 3.92 1jehB1 GLY 101 H -0.11 0.38 -0.39 -0.55 8.43 7.76 1jehB1 GLY 101 HA2 -0.07 0.03 0.45 -0.51 4.01 3.92 1jehB1 GLY 101 HA3 -0.09 0.08 0.33 -0.51 4.01 3.82 1jehB1 ILE 102 H -0.25 0.38 -0.22 -0.55 8.25 7.61 1jehB1 ILE 102 HA -0.24 0.07 0.51 -0.75 4.18 3.77 1jehB1 ILE 102 HB -0.56 0.11 0.08 -0.04 1.89 1.48 1jehB1 ILE 102 HG12 -0.53 -0.02 -0.04 -0.04 1.49 0.86 1jehB1 ILE 102 HG13 -0.38 0.35 0.08 -0.04 1.21 1.21 1jehB1 ILE 102 HG23 -0.84 -0.03 -0.04 -0.04 0.93 -0.02 1jehB1 ILE 102 HD13 -1.01 -0.04 -0.16 -0.04 0.88 -0.38 1jehB1 GLU 103 H -0.25 0.35 -0.15 -0.55 8.60 8.00 1jehB1 GLU 103 HA -0.26 0.03 0.53 -0.75 4.29 3.84 1jehB1 GLU 103 HB2 -0.11 0.09 0.22 -0.04 2.09 2.25 1jehB1 GLU 103 HB3 -0.03 0.04 0.04 -0.04 1.99 1.99 1jehB1 GLU 103 HG2 0.07 0.03 0.07 -0.04 2.34 2.46 1jehB1 GLU 103 HG3 -0.29 -0.11 0.04 -0.04 2.34 1.94 1jehB1 LEU 104 H -0.08 0.40 -0.23 -0.55 8.37 7.91 1jehB1 LEU 104 HA -0.00 0.05 0.44 -0.75 4.35 4.09 1jehB1 LEU 104 HB2 -0.04 0.14 0.19 -0.04 1.64 1.89 1jehB1 LEU 104 HB3 -0.03 0.12 0.12 -0.04 1.64 1.81 1jehB1 LEU 104 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1jehB1 LEU 104 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1jehB1 LEU 104 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.88 1jehB1 LEU 105 H -0.04 0.33 -0.26 -0.55 8.37 7.86 1jehB1 LEU 105 HA 0.04 0.06 0.50 -0.75 4.35 4.21 1jehB1 LEU 105 HB2 0.02 0.07 0.18 -0.04 1.64 1.87 1jehB1 LEU 105 HB3 0.12 -0.04 -0.00 -0.04 1.64 1.68 1jehB1 LEU 105 HG -0.01 0.16 0.08 -0.04 1.64 1.83 1jehB1 LEU 105 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1jehB1 LEU 105 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1jehB1 PHE 106 H 0.14 0.43 -0.22 -0.55 8.34 8.14 1jehB1 PHE 106 HA -0.03 0.01 0.46 -0.75 4.62 4.31 1jehB1 PHE 106 HB2 -0.08 0.08 0.21 -0.04 3.15 3.32 1jehB1 PHE 106 HB3 -0.05 0.08 -0.03 -0.04 3.06 3.02 1jehB1 PHE 106 HD2 -0.12 0.01 -0.12 -0.04 7.28 7.01 1jehB1 PHE 106 HE2 -0.15 0.02 -0.06 -0.04 7.38 7.15 1jehB1 PHE 106 HZ -0.06 -0.11 -0.06 -0.04 7.32 7.05 1jehB1 LYS 107 H 0.10 0.41 -0.21 -0.55 8.42 8.17 1jehB1 LYS 107 HA 0.05 0.10 0.56 -0.75 4.32 4.28 1jehB1 LYS 107 HB2 0.04 0.10 0.18 -0.04 1.87 2.14 1jehB1 LYS 107 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 1jehB1 LYS 107 HG2 0.05 -0.01 0.05 -0.04 1.46 1.52 1jehB1 LYS 107 HG3 0.07 0.17 0.11 -0.04 1.46 1.77 1jehB1 LYS 107 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1jehB1 LYS 107 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1jehB1 LYS 107 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 1jehB1 LYS 107 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1jehB1 LYS 108 H 0.05 0.28 -0.23 -0.55 8.42 7.97 1jehB1 LYS 108 HA 0.02 0.05 0.45 -0.75 4.32 4.08 1jehB1 LYS 108 HB2 0.02 0.15 0.19 -0.04 1.87 2.19 1jehB1 LYS 108 HB3 0.03 0.05 0.12 -0.04 1.79 1.95 1jehB1 LYS 108 HG2 0.01 0.02 0.03 -0.04 1.46 1.49 1jehB1 LYS 108 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1jehB1 LYS 108 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1jehB1 LYS 108 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1jehB1 LYS 108 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.88 1jehB1 LYS 108 HE3 0.03 0.06 -0.05 -0.04 2.99 2.99 1jehB1 ASN 109 H 0.04 0.42 -0.16 -0.55 8.53 8.28 1jehB1 ASN 109 HA 0.00 0.16 0.65 -0.75 4.76 4.81 1jehB1 ASN 109 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 1jehB1 ASN 109 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.83 1jehB1 ASN 109 HD21 0.06 -0.11 0.00 -0.04 7.03 6.94 1jehB1 ASN 109 HD22 0.10 0.12 0.00 -0.04 7.74 7.92 1jehB1 LYS 110 H -0.00 0.16 -0.59 -0.55 8.42 7.43 1jehB1 LYS 110 HA -0.02 0.05 0.30 -0.75 4.32 3.89 1jehB1 LYS 110 HB2 -0.02 0.20 0.01 -0.04 1.87 2.02 1jehB1 LYS 110 HB3 -0.02 -0.08 0.22 -0.04 1.79 1.87 1jehB1 LYS 110 HG2 -0.00 -0.07 -0.00 -0.04 1.46 1.34 1jehB1 LYS 110 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1jehB1 LYS 110 HD2 -0.00 0.10 -0.38 -0.04 1.69 1.36 1jehB1 LYS 110 HD3 -0.01 0.02 -0.19 -0.04 1.68 1.46 1jehB1 LYS 110 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1jehB1 LYS 110 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1jehB1 VAL 111 H -0.12 0.42 0.01 -0.55 8.24 8.00 1jehB1 VAL 111 HA -0.23 0.18 0.64 -0.75 4.13 3.96 1jehB1 VAL 111 HB -0.84 -0.10 -0.00 -0.04 2.12 1.14 1jehB1 VAL 111 HG13 -0.77 -0.04 -0.30 -0.04 0.97 -0.18 1jehB1 VAL 111 HG23 -0.37 0.01 -0.23 -0.04 0.95 0.32 1jehB1 THR 112 H -0.28 0.55 0.23 -0.55 8.28 8.23 1jehB1 THR 112 HA -0.19 0.13 0.71 -0.75 4.39 4.29 1jehB1 THR 112 HB -0.49 -0.09 0.28 -0.04 4.32 3.97 1jehB1 THR 112 HG23 -0.48 -0.01 -0.13 -0.04 1.22 0.56 1jehB1 TYR 113 H 0.01 0.27 0.08 -0.55 8.29 8.11 1jehB1 TYR 113 HA -0.05 0.14 0.68 -0.75 4.56 4.58 1jehB1 TYR 113 HB2 0.31 -0.01 -0.00 -0.04 3.06 3.32 1jehB1 TYR 113 HB3 0.03 0.03 0.14 -0.04 2.98 3.14 1jehB1 TYR 113 HD2 0.06 0.11 -0.02 -0.04 7.15 7.27 1jehB1 TYR 113 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 1jehB1 TYR 114 H 0.17 0.68 0.32 -0.55 8.29 8.91 1jehB1 TYR 114 HA -0.15 0.18 0.89 -0.75 4.56 4.73 1jehB1 TYR 114 HB2 -0.02 -0.06 0.04 -0.04 3.06 2.98 1jehB1 TYR 114 HB3 -0.08 0.01 -0.14 -0.04 2.98 2.73 1jehB1 TYR 114 HD2 -0.14 -0.03 -0.11 -0.04 7.15 6.83 1jehB1 TYR 114 HE2 -0.14 0.00 -0.11 -0.04 6.85 6.56 1jehB1 LYS 115 H -0.18 0.26 0.03 -0.55 8.42 7.98 1jehB1 LYS 115 HA -0.11 0.33 0.74 -0.75 4.32 4.53 1jehB1 LYS 115 HB2 -0.16 0.17 -0.04 -0.04 1.87 1.79 1jehB1 LYS 115 HB3 -0.11 -0.08 -0.22 -0.04 1.79 1.33 1jehB1 LYS 115 HG2 -0.56 0.04 -0.14 -0.04 1.46 0.76 1jehB1 LYS 115 HG3 -0.75 -0.00 -0.10 -0.04 1.46 0.57 1jehB1 LYS 115 HD2 -0.15 0.04 -0.23 -0.04 1.69 1.31 1jehB1 LYS 115 HD3 -0.10 -0.14 -0.22 -0.04 1.68 1.18 1jehB1 LYS 115 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 1jehB1 LYS 115 HE3 -0.18 -0.04 0.01 -0.04 2.99 2.74 1jehB1 GLY 116 H 0.03 0.43 -0.05 -0.55 8.43 8.30 1jehB1 GLY 116 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 1jehB1 GLY 116 HA3 0.01 0.21 0.22 -0.51 4.01 3.94 1jehB1 ASN 117 H 0.01 0.39 0.08 -0.55 8.53 8.46 1jehB1 ASN 117 HA 0.03 -0.03 0.66 -0.75 4.76 4.66 1jehB1 ASN 117 HB2 0.02 -0.05 0.05 -0.04 2.88 2.86 1jehB1 ASN 117 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 1jehB1 ASN 117 HD21 0.02 0.08 -0.07 -0.04 7.03 7.02 1jehB1 ASN 117 HD22 -0.00 0.02 -0.41 -0.04 7.74 7.30 1jehB1 GLY 118 H -0.00 0.06 0.18 -0.55 8.43 8.12 1jehB1 GLY 118 HA2 -0.06 0.28 0.75 -0.51 4.01 4.46 1jehB1 GLY 118 HA3 -0.07 -0.08 0.28 -0.51 4.01 3.63 1jehB1 SER 119 H -0.12 0.22 0.32 -0.55 8.46 8.33 1jehB1 SER 119 HA -0.13 0.31 0.91 -0.75 4.49 4.83 1jehB1 SER 119 HB2 -0.03 -0.05 -0.05 -0.04 3.95 3.78 1jehB1 SER 119 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.80 1jehB1 PHE 120 H 0.13 0.34 0.28 -0.55 8.34 8.54 1jehB1 PHE 120 HA -0.03 0.21 1.00 -0.75 4.62 5.05 1jehB1 PHE 120 HB2 -0.02 0.13 0.18 -0.04 3.15 3.39 1jehB1 PHE 120 HB3 -0.04 -0.01 -0.18 -0.04 3.06 2.79 1jehB1 PHE 120 HD2 -0.04 0.11 -0.27 -0.04 7.28 7.04 1jehB1 PHE 120 HE2 -0.05 -0.03 -0.11 -0.04 7.38 7.15 1jehB1 PHE 120 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.12 1jehB1 GLU 121 H 0.07 0.52 0.28 -0.55 8.60 8.91 1jehB1 GLU 121 HA 0.03 0.05 0.58 -0.75 4.29 4.20 1jehB1 GLU 121 HB2 0.03 0.04 0.02 -0.04 2.09 2.14 1jehB1 GLU 121 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.88 1jehB1 GLU 121 HG2 0.00 -0.04 -0.20 -0.04 2.34 2.06 1jehB1 GLU 121 HG3 -0.00 0.01 -0.24 -0.04 2.34 2.07 1jehB1 ASP 122 H 0.06 0.28 0.21 -0.55 8.40 8.40 1jehB1 ASP 122 HA -0.02 0.20 0.46 -0.75 4.63 4.52 1jehB1 ASP 122 HB2 -0.05 -0.09 0.17 -0.04 2.71 2.70 1jehB1 ASP 122 HB3 -0.01 0.15 -0.01 -0.04 2.70 2.79 1jehB1 GLU 123 H -0.20 0.18 0.14 -0.55 8.60 8.17 1jehB1 GLU 123 HA -0.22 0.10 0.43 -0.75 4.29 3.84 1jehB1 GLU 123 HB2 -0.40 0.04 0.03 -0.04 2.09 1.72 1jehB1 GLU 123 HB3 -1.29 0.01 0.13 -0.04 1.99 0.80 1jehB1 GLU 123 HG2 -0.88 0.05 0.07 -0.04 2.34 1.54 1jehB1 GLU 123 HG3 -0.35 -0.04 0.16 -0.04 2.34 2.07 1jehB1 THR 124 H -0.02 -0.02 -0.22 -0.55 8.28 7.47 1jehB1 THR 124 HA 0.14 0.23 0.53 -0.75 4.39 4.54 1jehB1 LYS 125 H 0.07 0.18 -0.20 -0.55 8.42 7.91 1jehB1 LYS 125 HA 0.04 0.21 0.81 -0.75 4.32 4.63 1jehB1 LYS 125 HB2 0.01 0.09 -0.08 -0.04 1.87 1.84 1jehB1 LYS 125 HB3 0.02 0.05 -0.15 -0.04 1.79 1.67 1jehB1 LYS 125 HG2 0.01 -0.14 -0.14 -0.04 1.46 1.16 1jehB1 LYS 125 HG3 0.02 -0.10 -0.13 -0.04 1.46 1.20 1jehB1 LYS 125 HD2 -0.00 -0.02 -0.13 -0.04 1.69 1.49 1jehB1 LYS 125 HD3 -0.00 0.05 -0.20 -0.04 1.68 1.49 1jehB1 LYS 125 HE2 0.00 0.06 -0.18 -0.04 2.99 2.84 1jehB1 LYS 125 HE3 -0.00 -0.05 -0.14 -0.04 2.99 2.76 1jehB1 ILE 126 H -0.01 0.54 0.32 -0.55 8.25 8.55 1jehB1 ILE 126 HA -0.09 0.32 1.06 -0.75 4.18 4.72 1jehB1 ILE 126 HB -0.05 -0.03 0.09 -0.04 1.89 1.86 1jehB1 ILE 126 HG12 -0.07 -0.02 -0.29 -0.04 1.49 1.07 1jehB1 ILE 126 HG13 -0.14 -0.05 -0.12 -0.04 1.21 0.86 1jehB1 ILE 126 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.62 1jehB1 ILE 126 HD13 -0.57 0.01 -0.16 -0.04 0.88 0.12 1jehB1 ARG 127 H -0.08 0.48 0.28 -0.55 8.46 8.59 1jehB1 ARG 127 HA -0.04 0.46 1.21 -0.75 4.34 5.21 1jehB1 ARG 127 HB2 -0.02 -0.03 -0.06 -0.04 1.90 1.75 1jehB1 ARG 127 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 1jehB1 ARG 127 HG2 -0.02 -0.04 -0.45 -0.04 1.67 1.11 1jehB1 ARG 127 HG3 -0.03 0.09 -0.09 -0.04 1.67 1.60 1jehB1 ARG 127 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.04 1jehB1 ARG 127 HD3 -0.02 -0.02 -0.11 -0.04 3.22 3.04 1jehB1 VAL 128 H -0.06 0.50 0.23 -0.55 8.24 8.36 1jehB1 VAL 128 HA -0.05 0.41 0.85 -0.75 4.13 4.60 1jehB1 VAL 128 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 1jehB1 VAL 128 HG13 -0.06 0.01 -0.44 -0.04 0.97 0.44 1jehB1 VAL 128 HG23 -0.24 -0.02 -0.20 -0.04 0.95 0.45 1jehB1 THR 129 H -0.02 0.51 0.15 -0.55 8.28 8.37 1jehB1 THR 129 HA -0.00 0.09 0.67 -0.75 4.39 4.40 1jehB1 THR 129 HB -0.00 0.09 0.08 -0.04 4.32 4.44 1jehB1 THR 129 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1jehB1 PRO 130 HA 0.01 -0.02 0.48 -0.51 4.44 4.40 1jehB1 PRO 130 HB2 0.01 -0.01 -0.15 -0.04 2.28 2.09 1jehB1 PRO 130 HB3 0.02 0.27 -0.30 -0.04 2.02 1.96 1jehB1 PRO 130 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 1jehB1 PRO 130 HG3 0.00 0.11 -0.00 -0.04 2.03 2.10 1jehB1 PRO 130 HD2 -0.00 -0.03 0.22 -0.04 3.68 3.82 1jehB1 PRO 130 HD3 0.02 0.34 -0.19 -0.04 3.65 3.77 1jehB1 VAL 131 H 0.00 0.07 0.06 -0.55 8.24 7.82 1jehB1 VAL 131 HA 0.01 0.17 0.64 -0.75 4.13 4.20 1jehB1 ASP 132 H 0.00 -0.07 -0.00 -0.55 8.40 7.79 1jehB1 ASP 132 HA 0.00 0.23 0.59 -0.75 4.63 4.70 1jehB1 GLY 133 H -0.00 0.15 0.08 -0.55 8.43 8.12 1jehB1 GLY 133 HA2 -0.00 0.23 0.63 -0.51 4.01 4.36 1jehB1 GLY 133 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 1jehB1 LEU 134 H -0.00 0.06 -0.62 -0.55 8.37 7.26 1jehB1 LEU 134 HA -0.01 0.08 0.58 -0.75 4.35 4.24 1jehB1 LEU 134 HB2 -0.00 -0.19 0.03 -0.04 1.64 1.43 1jehB1 LEU 134 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.58 1jehB1 LEU 134 HG -0.03 0.06 -0.28 -0.04 1.64 1.36 1jehB1 LEU 134 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.68 1jehB1 LEU 134 HD23 -0.01 0.06 -0.30 -0.04 0.89 0.60 1jehB1 GLU 135 H -0.02 0.17 0.13 -0.55 8.60 8.34 1jehB1 GLU 135 HA -0.01 0.08 0.47 -0.75 4.29 4.08 1jehB1 GLY 136 H -0.02 0.25 0.28 -0.55 8.43 8.40 1jehB1 GLY 136 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1jehB1 GLY 136 HA3 -0.06 0.21 0.90 -0.51 4.01 4.55 1jehB1 THR 137 H -0.02 0.27 0.06 -0.55 8.28 8.04 1jehB1 THR 137 HA -0.02 0.48 0.54 -0.75 4.39 4.63 1jehB1 VAL 138 H 0.01 0.32 0.29 -0.55 8.24 8.31 1jehB1 VAL 138 HA 0.08 -0.09 0.27 -0.75 4.13 3.64 1jehB1 LYS 139 H 0.06 0.01 -0.01 -0.55 8.42 7.92 1jehB1 LYS 139 HA 0.02 -0.01 0.41 -0.75 4.32 3.99 1jehB1 GLU 140 H -0.01 0.20 0.09 -0.55 8.60 8.34 1jehB1 GLU 140 HA -0.02 0.07 0.62 -0.75 4.29 4.21 1jehB1 GLU 140 HB2 -0.06 0.05 0.10 -0.04 2.09 2.14 1jehB1 GLU 140 HB3 -0.03 -0.00 0.14 -0.04 1.99 2.06 1jehB1 GLU 140 HG2 -0.04 0.01 -0.05 -0.04 2.34 2.21 1jehB1 GLU 140 HG3 -0.03 -0.13 -0.19 -0.04 2.34 1.95 1jehB1 ASP 141 H -0.04 0.03 0.16 -0.55 8.40 8.00 1jehB1 ASP 141 HA -0.01 0.30 0.42 -0.75 4.63 4.59 1jehB1 ASP 141 HB2 -0.06 0.02 0.09 -0.04 2.71 2.72 1jehB1 ASP 141 HB3 -0.05 -0.01 -0.04 -0.04 2.70 2.56 1jehB1 HIS 142 H 0.02 0.35 0.30 -0.55 8.41 8.54 1jehB1 HIS 142 HA -0.09 0.37 1.05 -0.75 4.63 5.21 1jehB1 HIS 142 HB2 -0.30 -0.09 0.15 -0.04 3.26 2.98 1jehB1 HIS 142 HB3 -0.25 -0.06 0.02 -0.04 3.20 2.86 1jehB1 HIS 142 HD2 -0.11 0.12 -0.14 -0.04 6.97 6.80 1jehB1 HIS 142 HE1 0.06 -0.05 -0.06 -0.04 7.75 7.65 1jehB1 ILE 143 H -0.01 0.58 0.29 -0.55 8.25 8.56 1jehB1 ILE 143 HA -0.02 0.34 1.05 -0.75 4.18 4.80 1jehB1 ILE 143 HB -0.02 -0.05 0.05 -0.04 1.89 1.83 1jehB1 ILE 143 HG12 -0.02 0.02 -0.15 -0.04 1.49 1.30 1jehB1 ILE 143 HG13 -0.04 -0.08 -0.59 -0.04 1.21 0.46 1jehB1 ILE 143 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1jehB1 ILE 143 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1jehB1 LEU 144 H -0.02 0.50 0.18 -0.55 8.37 8.48 1jehB1 LEU 144 HA 0.01 0.53 1.03 -0.75 4.35 5.16 1jehB1 LEU 144 HB2 0.03 -0.11 0.11 -0.04 1.64 1.63 1jehB1 LEU 144 HB3 0.13 0.03 -0.09 -0.04 1.64 1.67 1jehB1 LEU 144 HG 0.20 -0.01 -0.13 -0.04 1.64 1.66 1jehB1 LEU 144 HD13 -0.08 -0.02 -0.21 -0.04 0.93 0.58 1jehB1 LEU 144 HD23 -0.15 0.00 -0.15 -0.04 0.89 0.54 1jehB1 ASP 145 H -0.01 0.46 0.23 -0.55 8.40 8.53 1jehB1 ASP 145 HA 0.01 0.09 0.71 -0.75 4.63 4.69 1jehB1 ASP 145 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.68 1jehB1 ASP 145 HB3 -0.01 -0.06 0.16 -0.04 2.70 2.75 1jehB1 VAL 146 H 0.04 0.41 0.33 -0.55 8.24 8.48 1jehB1 VAL 146 HA 0.06 0.44 1.11 -0.75 4.13 4.98 1jehB1 VAL 146 HB 0.05 0.06 -0.20 -0.04 2.12 2.00 1jehB1 VAL 146 HG13 0.09 -0.05 -0.38 -0.04 0.97 0.59 1jehB1 VAL 146 HG23 0.05 0.03 -0.07 -0.04 0.95 0.91 1jehB1 LYS 147 H 0.04 0.33 0.32 -0.55 8.42 8.56 1jehB1 LYS 147 HA 0.03 0.05 0.65 -0.75 4.32 4.29 1jehB1 LYS 147 HB2 0.02 0.19 0.32 -0.04 1.87 2.36 1jehB1 LYS 147 HB3 0.02 -0.05 0.10 -0.04 1.79 1.83 1jehB1 LYS 147 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 1jehB1 LYS 147 HG3 0.03 0.06 0.13 -0.04 1.46 1.64 1jehB1 LYS 147 HD2 0.06 -0.02 0.08 -0.04 1.69 1.77 1jehB1 LYS 147 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1jehB1 LYS 147 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1jehB1 LYS 147 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 1jehB1 ASN 148 H 0.02 0.45 0.27 -0.55 8.53 8.73 1jehB1 ASN 148 HA 0.13 0.23 0.91 -0.75 4.76 5.28 1jehB1 ASN 148 HB2 -0.12 -0.02 0.14 -0.04 2.88 2.84 1jehB1 ASN 148 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.70 1jehB1 ASN 148 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1jehB1 ASN 148 HD22 -0.09 -0.02 -0.10 -0.04 7.74 7.49 1jehB1 ILE 149 H -0.04 0.65 0.32 -0.55 8.25 8.63 1jehB1 ILE 149 HA -0.02 0.14 1.02 -0.75 4.18 4.56 1jehB1 ILE 149 HB -0.01 -0.05 0.11 -0.04 1.89 1.91 1jehB1 ILE 149 HG12 0.02 -0.02 -0.24 -0.04 1.49 1.21 1jehB1 ILE 149 HG13 0.05 0.01 -0.39 -0.04 1.21 0.83 1jehB1 ILE 149 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1jehB1 ILE 149 HD13 0.14 -0.00 -0.17 -0.04 0.88 0.81 1jehB1 ILE 150 H -0.04 0.73 0.37 -0.55 8.25 8.76 1jehB1 ILE 150 HA -0.02 0.23 0.88 -0.75 4.18 4.51 1jehB1 ILE 150 HB -0.05 -0.01 0.07 -0.04 1.89 1.86 1jehB1 ILE 150 HG12 -0.04 0.04 -0.15 -0.04 1.49 1.29 1jehB1 ILE 150 HG13 -0.06 0.00 -0.32 -0.04 1.21 0.79 1jehB1 ILE 150 HG23 -0.07 -0.04 -0.28 -0.04 0.93 0.50 1jehB1 ILE 150 HD13 -0.07 0.01 -0.20 -0.04 0.88 0.58 1jehB1 VAL 151 H -0.01 0.61 0.15 -0.55 8.24 8.45 1jehB1 VAL 151 HA -0.01 0.06 0.94 -0.75 4.13 4.38 1jehB1 VAL 151 HB 0.04 0.04 0.32 -0.04 2.12 2.48 1jehB1 VAL 151 HG13 0.06 -0.04 -0.01 -0.04 0.97 0.94 1jehB1 VAL 151 HG23 0.15 0.04 -0.12 -0.04 0.95 0.99 1jehB1 ALA 152 H -0.01 0.41 0.05 -0.55 8.40 8.30 1jehB1 ALA 152 HA -0.02 0.34 0.91 -0.75 4.34 4.82 1jehB1 ALA 152 HB3 -0.03 -0.03 -0.15 -0.04 1.41 1.16 1jehB1 THR 153 H 0.03 0.20 -0.10 -0.55 8.28 7.86 1jehB1 THR 153 HA 0.06 0.04 0.52 -0.75 4.39 4.26 1jehB1 THR 153 HB 0.19 0.13 0.17 -0.04 4.32 4.76 1jehB1 THR 153 HG23 0.06 -0.01 0.07 -0.04 1.22 1.29 1jehB1 GLY 154 H 0.02 0.03 -0.22 -0.55 8.43 7.72 1jehB1 GLY 154 HA2 0.01 -0.25 0.32 -0.51 4.01 3.58 1jehB1 GLY 154 HA3 0.01 -0.03 0.33 -0.51 4.01 3.81 1jehB1 SER 155 H -0.01 0.10 0.25 -0.55 8.46 8.26 1jehB1 SER 155 HA 0.09 0.19 0.74 -0.75 4.49 4.75 1jehB1 SER 155 HB2 0.04 0.11 -0.10 -0.04 3.95 3.96 1jehB1 SER 155 HB3 0.03 0.07 -0.45 -0.04 3.93 3.54 1jehB1 GLU 156 H 0.05 0.71 0.26 -0.55 8.60 9.07 1jehB1 GLU 156 HA -0.03 0.03 0.77 -0.75 4.29 4.31 1jehB1 GLU 156 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 1jehB1 GLU 156 HB3 0.02 0.02 -0.14 -0.04 1.99 1.85 1jehB1 GLU 156 HG2 0.19 0.10 -0.20 -0.04 2.34 2.39 1jehB1 GLU 156 HG3 0.10 -0.02 -0.25 -0.04 2.34 2.13 1jehB1 VAL 157 H 0.01 0.09 0.19 -0.55 8.24 7.98 1jehB1 VAL 157 HA 0.03 0.12 0.64 -0.75 4.13 4.17 1jehB1 VAL 157 HB 0.03 0.02 0.15 -0.04 2.12 2.28 1jehB1 VAL 157 HG13 0.04 0.03 0.02 -0.04 0.97 1.02 1jehB1 VAL 157 HG23 0.01 -0.04 0.16 -0.04 0.95 1.04 1jehB1 THR 158 H 0.05 0.33 0.07 -0.55 8.28 8.17 1jehB1 THR 158 HA 0.04 0.19 0.63 -0.75 4.39 4.50 1jehB1 THR 158 HB 0.06 -0.17 -0.03 -0.04 4.32 4.14 1jehB1 THR 158 HG23 0.03 0.05 -0.15 -0.04 1.22 1.10 1jehB1 PRO 159 HA 0.08 -0.01 0.56 -0.51 4.44 4.56 1jehB1 PRO 159 HB2 0.04 0.08 -0.03 -0.04 2.28 2.33 1jehB1 PRO 159 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1jehB1 PRO 159 HG2 0.01 0.02 0.08 -0.04 2.03 2.11 1jehB1 PRO 159 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1jehB1 PRO 159 HD2 0.03 0.05 0.26 -0.04 3.68 3.99 1jehB1 PRO 159 HD3 0.04 0.34 0.22 -0.04 3.65 4.21 1jehB1 PHE 160 H 0.20 0.10 0.16 -0.55 8.34 8.24 1jehB1 PHE 160 HA -0.00 0.15 0.63 -0.75 4.62 4.64 1jehB1 PHE 160 HB2 0.01 -0.08 0.12 -0.04 3.15 3.16 1jehB1 PHE 160 HB3 0.00 -0.03 0.08 -0.04 3.06 3.07 1jehB1 PHE 160 HD2 -0.00 -0.05 -0.15 -0.04 7.28 7.04 1jehB1 PHE 160 HE2 -0.01 0.08 -0.04 -0.04 7.38 7.37 1jehB1 PHE 160 HZ -0.01 0.02 0.08 -0.04 7.32 7.36 1jehB1 PRO 161 HA -0.04 -0.06 0.52 -0.51 4.44 4.35 1jehB1 PRO 161 HB2 -0.12 0.04 0.05 -0.04 2.28 2.21 1jehB1 PRO 161 HB3 -0.11 0.03 0.10 -0.04 2.02 1.99 1jehB1 PRO 161 HG2 -0.45 0.05 0.16 -0.04 2.03 1.74 1jehB1 PRO 161 HG3 -0.27 0.03 0.10 -0.04 2.03 1.85 1jehB1 PRO 161 HD2 -0.81 0.02 0.26 -0.04 3.68 3.12 1jehB1 PRO 161 HD3 -0.22 0.29 0.23 -0.04 3.65 3.90 1jehB1 GLY 162 H 0.02 0.12 0.20 -0.55 8.43 8.22 1jehB1 GLY 162 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1jehB1 GLY 162 HA3 0.05 0.24 0.79 -0.51 4.01 4.58 1jehB1 ILE 163 H 0.11 0.43 0.05 -0.55 8.25 8.29 1jehB1 ILE 163 HA 0.06 0.24 1.00 -0.75 4.18 4.73 1jehB1 ILE 163 HB 0.13 -0.04 0.07 -0.04 1.89 2.00 1jehB1 ILE 163 HG12 0.44 0.07 -0.36 -0.04 1.49 1.59 1jehB1 ILE 163 HG13 0.10 -0.07 -0.14 -0.04 1.21 1.05 1jehB1 ILE 163 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 1jehB1 ILE 163 HD13 0.14 0.04 -0.36 -0.04 0.88 0.66 1jehB1 GLU 164 H 0.03 0.23 0.13 -0.55 8.60 8.45 1jehB1 GLU 164 HA 0.03 0.08 0.59 -0.75 4.29 4.23 1jehB1 GLU 164 HB2 0.02 0.01 0.23 -0.04 2.09 2.30 1jehB1 GLU 164 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1jehB1 GLU 164 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1jehB1 GLU 164 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1jehB1 ILE 165 H 0.03 0.20 0.16 -0.55 8.25 8.10 1jehB1 ILE 165 HA 0.01 0.31 0.69 -0.75 4.18 4.44 1jehB1 ILE 165 HB 0.02 -0.04 0.22 -0.04 1.89 2.05 1jehB1 ILE 165 HG12 0.03 0.07 -0.13 -0.04 1.49 1.42 1jehB1 ILE 165 HG13 0.04 0.14 -0.01 -0.04 1.21 1.34 1jehB1 ILE 165 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 1jehB1 ILE 165 HD13 0.05 -0.05 0.03 -0.04 0.88 0.87 1jehB1 ASP 166 H 0.00 0.37 0.36 -0.55 8.40 8.58 1jehB1 ASP 166 HA 0.00 0.14 0.78 -0.75 4.63 4.80 1jehB1 ASP 166 HB2 -0.00 0.02 0.04 -0.04 2.71 2.73 1jehB1 ASP 166 HB3 0.00 0.08 0.05 -0.04 2.70 2.79 1jehB1 GLU 167 H -0.00 0.21 0.04 -0.55 8.60 8.30 1jehB1 GLU 167 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1jehB1 GLU 167 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 1jehB1 GLU 167 HB3 -0.00 0.09 0.20 -0.04 1.99 2.23 1jehB1 GLU 167 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 1jehB1 GLU 167 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1jehB1 GLU 168 H -0.01 0.35 -0.42 -0.55 8.60 7.97 1jehB1 GLU 168 HA -0.01 0.20 0.76 -0.75 4.29 4.48 1jehB1 GLU 168 HB2 -0.01 -0.02 -0.33 -0.04 2.09 1.68 1jehB1 GLU 168 HB3 -0.01 -0.11 -0.01 -0.04 1.99 1.82 1jehB1 GLU 168 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.18 1jehB1 GLU 168 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.33 1jehB1 LYS 169 H -0.01 0.00 0.11 -0.55 8.42 7.96 1jehB1 LYS 169 HA -0.03 0.31 1.04 -0.75 4.32 4.88 1jehB1 LYS 169 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.81 1jehB1 LYS 169 HB3 -0.02 0.08 0.02 -0.04 1.79 1.83 1jehB1 LYS 169 HG2 -0.01 -0.12 -0.19 -0.04 1.46 1.09 1jehB1 LYS 169 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.35 1jehB1 LYS 169 HD2 -0.02 0.19 0.04 -0.04 1.69 1.86 1jehB1 LYS 169 HD3 -0.03 0.07 -0.01 -0.04 1.68 1.67 1jehB1 LYS 169 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.80 1jehB1 LYS 169 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1jehB1 ILE 170 H -0.01 0.10 0.16 -0.55 8.25 7.95 1jehB1 ILE 170 HA -0.02 0.18 0.98 -0.75 4.18 4.57 1jehB1 ILE 170 HB -0.00 0.02 0.39 -0.04 1.89 2.26 1jehB1 ILE 170 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1jehB1 ILE 170 HG13 -0.01 -0.13 -0.18 -0.04 1.21 0.85 1jehB1 ILE 170 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.74 1jehB1 ILE 170 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 1jehB1 VAL 171 H -0.03 0.16 -0.21 -0.55 8.24 7.61 1jehB1 VAL 171 HA -0.01 0.10 0.59 -0.75 4.13 4.06 1jehB1 VAL 171 HB -0.01 -0.14 0.01 -0.04 2.12 1.93 1jehB1 VAL 171 HG13 -0.03 -0.00 -0.43 -0.04 0.97 0.48 1jehB1 VAL 171 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.59 1jehB1 SER 172 H 0.00 0.01 0.11 -0.55 8.46 8.04 1jehB1 SER 172 HA 0.01 0.26 0.83 -0.75 4.49 4.84 1jehB1 SER 172 HB2 0.02 -0.01 0.27 -0.04 3.95 4.18 1jehB1 SER 172 HB3 0.02 0.14 0.11 -0.04 3.93 4.16 1jehB1 SER 173 H 0.02 0.22 0.15 -0.55 8.46 8.30 1jehB1 SER 173 HA 0.03 0.11 0.34 -0.75 4.49 4.23 1jehB1 SER 173 HB2 0.03 0.10 0.05 -0.04 3.95 4.09 1jehB1 SER 173 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1jehB1 THR 174 H 0.01 0.04 -0.08 -0.55 8.28 7.70 1jehB1 THR 174 HA -0.00 0.16 0.31 -0.75 4.39 4.10 1jehB1 THR 174 HB -0.01 0.09 0.03 -0.04 4.32 4.39 1jehB1 THR 174 HG23 -0.01 0.00 0.08 -0.04 1.22 1.25 1jehB1 GLY 175 H 0.00 -0.03 -0.41 -0.55 8.43 7.45 1jehB1 GLY 175 HA2 -0.00 0.15 0.38 -0.51 4.01 4.02 1jehB1 GLY 175 HA3 -0.00 -0.08 0.26 -0.51 4.01 3.67 1jehB1 ALA 176 H 0.01 0.44 -0.09 -0.55 8.40 8.21 1jehB1 ALA 176 HA -0.02 0.06 0.30 -0.75 4.34 3.92 1jehB1 ALA 176 HB3 0.05 0.01 -0.01 -0.04 1.41 1.41 1jehB1 LEU 177 H 0.04 0.22 -0.56 -0.55 8.37 7.52 1jehB1 LEU 177 HA 0.06 0.05 0.48 -0.75 4.35 4.18 1jehB1 LEU 177 HB2 0.01 0.05 0.10 -0.04 1.64 1.75 1jehB1 LEU 177 HB3 -0.01 0.02 -0.11 -0.04 1.64 1.50 1jehB1 LEU 177 HG -0.02 -0.04 -0.13 -0.04 1.64 1.40 1jehB1 LEU 177 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.66 1jehB1 LEU 177 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 1jehB1 SER 178 H 0.02 0.37 -0.18 -0.55 8.46 8.12 1jehB1 SER 178 HA 0.01 0.20 0.81 -0.75 4.49 4.76 1jehB1 SER 178 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 1jehB1 SER 178 HB3 -0.00 -0.05 0.16 -0.04 3.93 3.99 1jehB1 LEU 179 H 0.08 0.18 -0.36 -0.55 8.37 7.72 1jehB1 LEU 179 HA 0.02 -0.06 0.40 -0.75 4.35 3.96 1jehB1 LEU 179 HB2 0.07 0.10 0.08 -0.04 1.64 1.85 1jehB1 LEU 179 HB3 0.09 0.03 -0.03 -0.04 1.64 1.69 1jehB1 LEU 179 HG -0.07 0.01 0.04 -0.04 1.64 1.58 1jehB1 LEU 179 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1jehB1 LEU 179 HD23 -0.38 -0.01 0.01 -0.04 0.89 0.47 1jehB1 LYS 180 H 0.02 0.09 0.23 -0.55 8.42 8.21 1jehB1 LYS 180 HA 0.05 0.12 0.44 -0.75 4.32 4.18 1jehB1 LYS 180 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 1jehB1 LYS 180 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1jehB1 LYS 180 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 1jehB1 LYS 180 HG3 0.02 0.18 0.15 -0.04 1.46 1.77 1jehB1 LYS 180 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1jehB1 LYS 180 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1jehB1 LYS 180 HE2 0.00 0.07 0.05 -0.04 2.99 3.07 1jehB1 LYS 180 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 1jehB1 GLU 181 H 0.02 0.18 -0.11 -0.55 8.60 8.14 1jehB1 GLU 181 HA 0.03 0.13 0.72 -0.75 4.29 4.41 1jehB1 GLU 181 HB2 -0.00 -0.04 -0.07 -0.04 2.09 1.93 1jehB1 GLU 181 HB3 0.00 0.09 -0.04 -0.04 1.99 1.99 1jehB1 GLU 181 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 1jehB1 GLU 181 HG3 0.00 -0.08 -0.24 -0.04 2.34 1.98 1jehB1 ILE 182 H 0.02 0.13 0.05 -0.55 8.25 7.91 1jehB1 ILE 182 HA 0.11 0.11 0.47 -0.75 4.18 4.12 1jehB1 ILE 182 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1jehB1 ILE 182 HG12 -0.02 -0.10 0.03 -0.04 1.49 1.37 1jehB1 ILE 182 HG13 -0.09 0.11 -0.04 -0.04 1.21 1.16 1jehB1 ILE 182 HG23 0.15 0.05 -0.22 -0.04 0.93 0.88 1jehB1 ILE 182 HD13 0.12 -0.01 -0.15 -0.04 0.88 0.80 1jehB1 PRO 183 HA -0.04 0.03 0.52 -0.51 4.44 4.44 1jehB1 PRO 183 HB2 -0.08 0.11 0.13 -0.04 2.28 2.40 1jehB1 PRO 183 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 1jehB1 PRO 183 HG2 -0.15 0.00 -0.08 -0.04 2.03 1.76 1jehB1 PRO 183 HG3 -0.28 -0.02 0.04 -0.04 2.03 1.74 1jehB1 PRO 183 HD2 -0.19 0.05 0.21 -0.04 3.68 3.71 1jehB1 PRO 183 HD3 -0.19 0.30 0.24 -0.04 3.65 3.96 1jehB1 LYS 184 H -0.03 0.09 0.20 -0.55 8.42 8.13 1jehB1 LYS 184 HA -0.01 0.21 0.53 -0.75 4.32 4.30 1jehB1 LYS 184 HB2 -0.02 -0.08 0.19 -0.04 1.87 1.92 1jehB1 LYS 184 HB3 -0.01 0.03 0.01 -0.04 1.79 1.77 1jehB1 LYS 184 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1jehB1 LYS 184 HG3 -0.01 0.08 0.08 -0.04 1.46 1.58 1jehB1 LYS 184 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1jehB1 LYS 184 HD3 -0.01 -0.04 0.07 -0.04 1.68 1.66 1jehB1 LYS 184 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1jehB1 LYS 184 HE3 -0.00 0.05 0.02 -0.04 2.99 3.01 1jehB1 ARG 185 H -0.03 0.03 0.06 -0.55 8.46 7.97 1jehB1 ARG 185 HA -0.03 0.34 0.95 -0.75 4.34 4.85 1jehB1 ARG 185 HB2 -0.03 -0.35 0.16 -0.04 1.90 1.63 1jehB1 ARG 185 HB3 -0.03 0.15 0.15 -0.04 1.80 2.03 1jehB1 ARG 185 HG2 -0.02 0.12 -0.04 -0.04 1.67 1.69 1jehB1 ARG 185 HG3 -0.02 -0.11 -0.32 -0.04 1.67 1.19 1jehB1 ARG 185 HD2 -0.02 -0.23 -0.17 -0.04 3.22 2.75 1jehB1 ARG 185 HD3 -0.02 0.21 -0.12 -0.04 3.22 3.25 1jehB1 LEU 186 H -0.04 0.70 0.11 -0.55 8.37 8.59 1jehB1 LEU 186 HA -0.08 0.16 0.89 -0.75 4.35 4.57 1jehB1 LEU 186 HB2 -0.07 0.03 -0.26 -0.04 1.64 1.30 1jehB1 LEU 186 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.56 1jehB1 LEU 186 HG -0.22 0.02 -0.06 -0.04 1.64 1.33 1jehB1 LEU 186 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1jehB1 LEU 186 HD23 -0.08 -0.00 -0.28 -0.04 0.89 0.49 1jehB1 THR 187 H -0.05 0.40 0.22 -0.55 8.28 8.30 1jehB1 THR 187 HA -0.06 0.32 1.07 -0.75 4.39 4.97 1jehB1 THR 187 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 1jehB1 THR 187 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.94 1jehB1 ILE 188 H -0.05 0.75 0.40 -0.55 8.25 8.80 1jehB1 ILE 188 HA -0.03 0.11 0.82 -0.75 4.18 4.33 1jehB1 ILE 188 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 1jehB1 ILE 188 HG12 -0.01 -0.06 -0.19 -0.04 1.49 1.19 1jehB1 ILE 188 HG13 -0.03 0.07 -0.33 -0.04 1.21 0.87 1jehB1 ILE 188 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 1jehB1 ILE 188 HD13 0.01 0.06 -0.13 -0.04 0.88 0.78 1jehB1 ILE 189 H -0.05 0.52 0.09 -0.55 8.25 8.27 1jehB1 ILE 189 HA -0.05 0.21 0.89 -0.75 4.18 4.48 1jehB1 ILE 189 HB -0.15 0.06 -0.11 -0.04 1.89 1.64 1jehB1 ILE 189 HG12 -0.13 0.06 0.03 -0.04 1.49 1.41 1jehB1 ILE 189 HG13 -0.42 -0.00 -0.03 -0.04 1.21 0.72 1jehB1 ILE 189 HG23 -0.20 0.06 0.19 -0.04 0.93 0.93 1jehB1 ILE 189 HD13 -0.19 -0.02 -0.07 -0.04 0.88 0.56 1jehB1 GLY 190 H 0.02 0.49 -0.05 -0.55 8.43 8.35 1jehB1 GLY 190 HA2 0.07 -0.05 0.40 -0.51 4.01 3.92 1jehB1 GLY 190 HA3 0.05 0.34 0.66 -0.51 4.01 4.55 1jehB1 GLY 191 H 0.08 0.16 0.15 -0.55 8.43 8.27 1jehB1 GLY 191 HA2 0.11 0.22 0.51 -0.51 4.01 4.34 1jehB1 GLY 191 HA3 0.10 0.03 0.32 -0.51 4.01 3.94 1jehB1 GLY 192 H 0.08 0.14 -0.40 -0.55 8.43 7.70 1jehB1 GLY 192 HA2 0.10 0.00 0.37 -0.51 4.01 3.97 1jehB1 GLY 192 HA3 0.10 0.07 0.29 -0.51 4.01 3.95 1jehB1 ILE 193 H 0.13 0.18 0.09 -0.55 8.25 8.10 1jehB1 ILE 193 HA 0.14 0.13 0.37 -0.75 4.18 4.08 1jehB1 ILE 193 HB 0.12 -0.03 0.10 -0.04 1.89 2.05 1jehB1 ILE 193 HG12 0.22 -0.05 0.02 -0.04 1.49 1.64 1jehB1 ILE 193 HG13 0.19 0.06 -0.08 -0.04 1.21 1.34 1jehB1 ILE 193 HG23 0.13 0.02 -0.07 -0.04 0.93 0.97 1jehB1 ILE 193 HD13 0.38 0.02 -0.09 -0.04 0.88 1.15 1jehB1 ILE 194 H 0.09 0.08 -0.10 -0.55 8.25 7.77 1jehB1 ILE 194 HA 0.08 0.11 0.34 -0.75 4.18 3.95 1jehB1 ILE 194 HB 0.07 -0.03 0.06 -0.04 1.89 1.95 1jehB1 ILE 194 HG12 0.05 0.04 -0.01 -0.04 1.49 1.53 1jehB1 ILE 194 HG13 0.06 0.04 -0.00 -0.04 1.21 1.27 1jehB1 ILE 194 HG23 0.05 0.03 -0.13 -0.04 0.93 0.83 1jehB1 ILE 194 HD13 0.07 -0.02 0.01 -0.04 0.88 0.90 1jehB1 GLY 195 H 0.08 0.05 -0.29 -0.55 8.43 7.72 1jehB1 GLY 195 HA2 0.06 0.03 0.23 -0.51 4.01 3.81 1jehB1 GLY 195 HA3 0.06 0.28 0.19 -0.51 4.01 4.03 1jehB1 LEU 196 H 0.09 0.36 -0.40 -0.55 8.37 7.87 1jehB1 LEU 196 HA 0.09 0.10 0.47 -0.75 4.35 4.25 1jehB1 LEU 196 HB2 0.11 0.22 0.09 -0.04 1.64 2.01 1jehB1 LEU 196 HB3 0.10 -0.04 -0.09 -0.04 1.64 1.58 1jehB1 LEU 196 HG 0.13 0.01 -0.06 -0.04 1.64 1.68 1jehB1 LEU 196 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.94 1jehB1 LEU 196 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 1jehB1 GLU 197 H 0.10 0.50 -0.11 -0.55 8.60 8.54 1jehB1 GLU 197 HA 0.11 0.05 0.40 -0.75 4.29 4.09 1jehB1 GLU 197 HB2 0.10 0.10 0.10 -0.04 2.09 2.35 1jehB1 GLU 197 HB3 0.10 0.04 -0.06 -0.04 1.99 2.02 1jehB1 GLU 197 HG2 0.16 -0.09 -0.08 -0.04 2.34 2.29 1jehB1 GLU 197 HG3 0.14 0.18 0.08 -0.04 2.34 2.70 1jehB1 MET 198 H 0.09 0.38 -0.25 -0.55 8.47 8.14 1jehB1 MET 198 HA 0.12 0.08 0.41 -0.75 4.52 4.37 1jehB1 MET 198 HB2 0.09 0.13 0.06 -0.04 2.15 2.39 1jehB1 MET 198 HB3 0.11 0.04 -0.15 -0.04 2.03 1.98 1jehB1 MET 198 HG2 0.10 -0.09 -0.10 -0.04 2.63 2.50 1jehB1 MET 198 HG3 0.23 0.06 -0.04 -0.04 2.56 2.76 1jehB1 MET 198 HE3 0.13 0.04 -0.12 -0.04 2.10 2.10 1jehB1 GLY 199 H 0.08 0.24 -0.46 -0.55 8.43 7.74 1jehB1 GLY 199 HA2 0.08 0.05 0.50 -0.51 4.01 4.12 1jehB1 GLY 199 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 1jehB1 SER 200 H 0.08 0.34 -0.24 -0.55 8.46 8.09 1jehB1 SER 200 HA 0.05 0.10 0.36 -0.75 4.49 4.24 1jehB1 SER 200 HB2 0.08 0.13 0.16 -0.04 3.95 4.29 1jehB1 SER 200 HB3 0.08 -0.01 0.02 -0.04 3.93 3.98 1jehB1 VAL 201 H 0.04 0.38 -0.17 -0.55 8.24 7.95 1jehB1 VAL 201 HA -0.02 0.05 0.30 -0.75 4.13 3.71 1jehB1 VAL 201 HB -0.14 0.04 0.09 -0.04 2.12 2.07 1jehB1 VAL 201 HG13 -0.30 0.03 -0.13 -0.04 0.97 0.53 1jehB1 VAL 201 HG23 0.01 0.08 -0.08 -0.04 0.95 0.92 1jehB1 TYR 202 H 0.10 0.34 -0.25 -0.55 8.29 7.92 1jehB1 TYR 202 HA -0.00 0.04 0.43 -0.75 4.56 4.28 1jehB1 TYR 202 HB2 0.00 0.12 0.08 -0.04 3.06 3.23 1jehB1 TYR 202 HB3 -0.01 -0.04 -0.00 -0.04 2.98 2.90 1jehB1 TYR 202 HD2 0.01 0.11 0.04 -0.04 7.15 7.27 1jehB1 TYR 202 HE2 0.04 0.03 -0.05 -0.04 6.85 6.84 1jehB1 SER 203 H 0.06 0.50 -0.18 -0.55 8.46 8.30 1jehB1 SER 203 HA 0.03 0.37 0.62 -0.75 4.49 4.76 1jehB1 SER 203 HB2 -0.00 0.10 -0.01 -0.04 3.95 4.00 1jehB1 SER 203 HB3 0.01 -0.09 0.06 -0.04 3.93 3.86 1jehB1 ARG 204 H -0.02 0.37 -0.27 -0.55 8.46 7.99 1jehB1 ARG 204 HA -0.11 0.08 0.48 -0.75 4.34 4.04 1jehB1 ARG 204 HB2 -0.02 0.18 0.14 -0.04 1.90 2.17 1jehB1 ARG 204 HB3 0.03 -0.02 0.03 -0.04 1.80 1.79 1jehB1 ARG 204 HG2 -0.36 -0.01 0.04 -0.04 1.67 1.30 1jehB1 ARG 204 HG3 -0.06 0.31 0.08 -0.04 1.67 1.96 1jehB1 ARG 204 HD2 0.06 0.07 -0.16 -0.04 3.22 3.14 1jehB1 ARG 204 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.09 1jehB1 LEU 205 H -0.02 0.12 -0.24 -0.55 8.37 7.68 1jehB1 LEU 205 HA -0.06 0.11 0.74 -0.75 4.35 4.38 1jehB1 LEU 205 HB2 -0.13 0.04 0.15 -0.04 1.64 1.66 1jehB1 LEU 205 HB3 -0.13 -0.06 -0.02 -0.04 1.64 1.39 1jehB1 LEU 205 HG -0.60 -0.10 -0.00 -0.04 1.64 0.90 1jehB1 LEU 205 HD13 -0.51 0.01 -0.06 -0.04 0.93 0.33 1jehB1 LEU 205 HD23 -0.49 0.04 -0.09 -0.04 0.89 0.30 1jehB1 GLY 206 H 0.04 0.35 -0.03 -0.55 8.43 8.24 1jehB1 GLY 206 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 1jehB1 GLY 206 HA3 0.01 0.04 0.64 -0.51 4.01 4.19 1jehB1 SER 207 H 0.07 0.33 0.20 -0.55 8.46 8.52 1jehB1 SER 207 HA 0.01 0.23 0.54 -0.75 4.49 4.52 1jehB1 SER 207 HB2 0.09 -0.11 -0.29 -0.04 3.95 3.60 1jehB1 SER 207 HB3 0.00 -0.15 -0.37 -0.04 3.93 3.37 1jehB1 LYS 208 H -0.01 0.52 0.20 -0.55 8.42 8.58 1jehB1 LYS 208 HA -0.01 0.21 0.88 -0.75 4.32 4.65 1jehB1 LYS 208 HB2 -0.01 0.06 0.19 -0.04 1.87 2.07 1jehB1 LYS 208 HB3 -0.02 -0.02 0.37 -0.04 1.79 2.08 1jehB1 LYS 208 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.40 1jehB1 LYS 208 HG3 -0.03 -0.10 -0.09 -0.04 1.46 1.20 1jehB1 LYS 208 HD2 -0.02 0.15 0.18 -0.04 1.69 1.96 1jehB1 LYS 208 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.69 1jehB1 LYS 208 HE2 -0.02 -0.09 -0.01 -0.04 2.99 2.83 1jehB1 LYS 208 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1jehB1 VAL 209 H -0.03 0.39 0.13 -0.55 8.24 8.18 1jehB1 VAL 209 HA -0.05 0.18 0.76 -0.75 4.13 4.27 1jehB1 VAL 209 HB -0.06 0.06 0.11 -0.04 2.12 2.19 1jehB1 VAL 209 HG13 -0.07 -0.04 -0.10 -0.04 0.97 0.72 1jehB1 VAL 209 HG23 0.03 0.09 -0.11 -0.04 0.95 0.91 1jehB1 THR 210 H -0.08 0.65 0.36 -0.55 8.28 8.65 1jehB1 THR 210 HA -0.16 0.11 0.76 -0.75 4.39 4.35 1jehB1 THR 210 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 1jehB1 THR 210 HG23 -0.05 -0.02 -0.20 -0.04 1.22 0.91 1jehB1 VAL 211 H -0.31 0.69 0.17 -0.55 8.24 8.24 1jehB1 VAL 211 HA -0.06 0.10 0.87 -0.75 4.13 4.29 1jehB1 VAL 211 HB -0.23 0.04 0.07 -0.04 2.12 1.96 1jehB1 VAL 211 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.73 1jehB1 VAL 211 HG23 -0.16 0.01 -0.14 -0.04 0.95 0.62 1jehB1 VAL 212 H -0.00 0.56 0.23 -0.55 8.24 8.48 1jehB1 VAL 212 HA 0.04 0.19 0.90 -0.75 4.13 4.50 1jehB1 VAL 212 HB -0.03 -0.04 0.16 -0.04 2.12 2.16 1jehB1 VAL 212 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 1jehB1 VAL 212 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 1jehB1 GLU 213 H 0.07 0.72 0.16 -0.55 8.60 9.00 1jehB1 GLU 213 HA 0.10 -0.02 0.93 -0.75 4.29 4.55 1jehB1 GLU 213 HB2 0.09 -0.12 -0.13 -0.04 2.09 1.90 1jehB1 GLU 213 HB3 0.08 0.09 -0.01 -0.04 1.99 2.11 1jehB1 GLU 213 HG2 0.05 0.06 -0.02 -0.04 2.34 2.39 1jehB1 GLU 213 HG3 0.06 0.12 -0.12 -0.04 2.34 2.35 1jehB1 PHE 214 H 0.25 0.06 0.19 -0.55 8.34 8.28 1jehB1 PHE 214 HA 0.04 0.15 0.24 -0.75 4.62 4.30 1jehB1 PHE 214 HB2 0.08 0.03 0.11 -0.04 3.15 3.34 1jehB1 PHE 214 HB3 0.06 -0.09 0.16 -0.04 3.06 3.16 1jehB1 PHE 214 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.16 1jehB1 PHE 214 HE2 0.03 0.02 -0.05 -0.04 7.38 7.33 1jehB1 PHE 214 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 1jehB1 GLN 215 H 0.09 -0.02 -0.01 -0.55 8.47 7.99 1jehB1 GLN 215 HA -0.35 0.24 0.69 -0.75 4.36 4.19 1jehB1 GLN 215 HB2 -0.04 0.06 0.12 -0.04 2.15 2.25 1jehB1 GLN 215 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1jehB1 GLN 215 HG2 0.10 -0.14 0.12 -0.04 2.40 2.44 1jehB1 GLN 215 HG3 0.02 0.12 0.01 -0.04 2.39 2.49 1jehB1 GLN 215 HE21 0.10 0.05 0.03 -0.04 6.97 7.11 1jehB1 GLN 215 HE22 0.17 -0.02 0.04 -0.04 7.69 7.85 1jehB1 PRO 216 HA -0.07 0.08 0.40 -0.51 4.44 4.34 1jehB1 PRO 216 HB2 -0.06 0.01 0.07 -0.04 2.28 2.26 1jehB1 PRO 216 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 1jehB1 PRO 216 HG2 -0.08 0.06 0.06 -0.04 2.03 2.02 1jehB1 PRO 216 HG3 -0.13 0.09 0.05 -0.04 2.03 2.00 1jehB1 PRO 216 HD2 -0.08 0.10 0.13 -0.04 3.68 3.79 1jehB1 PRO 216 HD3 -0.17 0.11 0.25 -0.04 3.65 3.80 1jehB1 GLN 217 H -0.04 0.21 -0.65 -0.55 8.47 7.44 1jehB1 GLN 217 HA -0.09 0.14 0.68 -0.75 4.36 4.35 1jehB1 GLN 217 HB2 -0.06 0.07 -0.37 -0.04 2.15 1.75 1jehB1 GLN 217 HB3 -0.04 -0.07 -0.13 -0.04 2.02 1.74 1jehB1 GLN 217 HG2 -0.08 0.13 -0.21 -0.04 2.40 2.20 1jehB1 GLN 217 HG3 -0.09 0.03 -0.06 -0.04 2.39 2.24 1jehB1 GLN 217 HE21 -0.07 0.06 -0.19 -0.04 6.97 6.72 1jehB1 GLN 217 HE22 -0.08 -0.01 -0.25 -0.04 7.69 7.32 1jehB1 ILE 218 H -0.13 0.21 0.07 -0.55 8.25 7.85 1jehB1 ILE 218 HA -0.01 0.09 0.84 -0.75 4.18 4.36 1jehB1 ILE 218 HB -0.01 0.14 0.08 -0.04 1.89 2.06 1jehB1 ILE 218 HG12 -0.29 0.04 0.07 -0.04 1.49 1.27 1jehB1 ILE 218 HG13 -0.16 -0.05 -0.10 -0.04 1.21 0.86 1jehB1 ILE 218 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.69 1jehB1 ILE 218 HD13 -0.37 0.00 -0.16 -0.04 0.88 0.32 1jehB1 GLY 219 H 0.04 0.39 0.02 -0.55 8.43 8.34 1jehB1 GLY 219 HA2 0.09 -0.14 0.24 -0.51 4.01 3.70 1jehB1 GLY 219 HA3 0.05 0.05 0.25 -0.51 4.01 3.85 1jehB1 ALA 220 H 0.05 0.11 -0.27 -0.55 8.40 7.73 1jehB1 ALA 220 HA -0.01 -0.18 0.29 -0.75 4.34 3.68 1jehB1 ALA 220 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1jehB1 SER 221 H 0.03 -0.33 0.55 -0.55 8.46 8.15 1jehB1 SER 221 HA 0.14 0.08 0.27 -0.75 4.49 4.24 1jehB1 SER 221 HB2 0.40 0.02 0.12 -0.04 3.95 4.45 1jehB1 SER 221 HB3 0.22 0.08 0.15 -0.04 3.93 4.34 1jehB1 MET 222 H -0.14 -0.23 0.26 -0.55 8.47 7.81 1jehB1 MET 222 HA -1.28 0.10 0.53 -0.75 4.52 3.11 1jehB1 MET 222 HB2 -0.32 0.07 -0.01 -0.04 2.15 1.84 1jehB1 MET 222 HB3 -0.51 -0.04 0.00 -0.04 2.03 1.45 1jehB1 MET 222 HG2 -1.91 -0.05 -0.02 -0.04 2.63 0.61 1jehB1 MET 222 HG3 -0.62 0.16 0.06 -0.04 2.56 2.13 1jehB1 MET 222 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 1jehB1 ASP 223 H -0.49 0.12 0.13 -0.55 8.40 7.61 1jehB1 ASP 223 HA -0.19 0.06 0.61 -0.75 4.63 4.35 1jehB1 ASP 223 HB2 -0.61 0.17 0.14 -0.04 2.71 2.36 1jehB1 ASP 223 HB3 -0.29 -0.03 0.12 -0.04 2.70 2.46 1jehB1 GLY 224 H -0.12 0.08 0.17 -0.55 8.43 8.02 1jehB1 GLY 224 HA2 -0.09 0.17 0.33 -0.51 4.01 3.91 1jehB1 GLY 224 HA3 -0.07 0.12 0.33 -0.51 4.01 3.88 1jehB1 GLU 225 H -0.07 0.04 -0.08 -0.55 8.60 7.94 1jehB1 GLU 225 HA -0.02 0.18 0.41 -0.75 4.29 4.11 1jehB1 GLU 225 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1jehB1 GLU 225 HB3 0.01 -0.03 0.00 -0.04 1.99 1.94 1jehB1 GLU 225 HG2 -0.07 -0.00 -0.08 -0.04 2.34 2.15 1jehB1 GLU 225 HG3 -0.09 0.06 -0.00 -0.04 2.34 2.28 1jehB1 VAL 226 H -0.03 -0.03 -0.29 -0.55 8.24 7.35 1jehB1 VAL 226 HA 0.17 0.12 0.33 -0.75 4.13 4.00 1jehB1 VAL 226 HB -0.20 -0.03 0.06 -0.04 2.12 1.92 1jehB1 VAL 226 HG13 -0.13 0.02 -0.13 -0.04 0.97 0.69 1jehB1 VAL 226 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 1jehB1 ALA 227 H -0.11 0.49 -0.32 -0.55 8.40 7.91 1jehB1 ALA 227 HA -0.14 0.04 0.41 -0.75 4.34 3.89 1jehB1 ALA 227 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 1jehB1 LYS 228 H -0.05 0.37 -0.20 -0.55 8.42 7.98 1jehB1 LYS 228 HA -0.10 0.09 0.59 -0.75 4.32 4.15 1jehB1 LYS 228 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 1jehB1 LYS 228 HB3 -0.03 0.01 0.00 -0.04 1.79 1.73 1jehB1 LYS 228 HG2 -0.06 -0.00 0.05 -0.04 1.46 1.41 1jehB1 LYS 228 HG3 -0.05 0.18 0.08 -0.04 1.46 1.63 1jehB1 LYS 228 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.55 1jehB1 LYS 228 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 1jehB1 LYS 228 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1jehB1 LYS 228 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1jehB1 ALA 229 H 0.04 0.41 -0.19 -0.55 8.40 8.11 1jehB1 ALA 229 HA 0.08 0.11 0.55 -0.75 4.34 4.33 1jehB1 ALA 229 HB3 0.27 0.01 0.06 -0.04 1.41 1.71 1jehB1 THR 230 H -0.06 0.40 -0.16 -0.55 8.28 7.91 1jehB1 THR 230 HA -0.55 0.07 0.50 -0.75 4.39 3.66 1jehB1 THR 230 HB -0.18 0.03 0.09 -0.04 4.32 4.23 1jehB1 THR 230 HG23 -0.25 -0.01 -0.14 -0.04 1.22 0.78 1jehB1 GLN 231 H -0.25 0.34 -0.28 -0.55 8.47 7.73 1jehB1 GLN 231 HA -0.58 0.04 0.40 -0.75 4.36 3.46 1jehB1 GLN 231 HB2 -0.41 0.04 0.15 -0.04 2.15 1.89 1jehB1 GLN 231 HB3 -0.27 0.16 0.09 -0.04 2.02 1.96 1jehB1 GLN 231 HG2 -0.60 0.04 -0.07 -0.04 2.40 1.73 1jehB1 GLN 231 HG3 -1.46 -0.06 0.01 -0.04 2.39 0.83 1jehB1 GLN 231 HE21 -0.18 0.05 0.00 -0.04 6.97 6.81 1jehB1 GLN 231 HE22 -0.28 -0.02 0.05 -0.04 7.69 7.39 1jehB1 LYS 232 H -0.11 0.21 -0.39 -0.55 8.42 7.58 1jehB1 LYS 232 HA 0.00 0.08 0.42 -0.75 4.32 4.07 1jehB1 LYS 232 HB2 0.00 0.12 0.15 -0.04 1.87 2.10 1jehB1 LYS 232 HB3 0.07 0.06 0.15 -0.04 1.79 2.03 1jehB1 LYS 232 HG2 0.08 0.00 -0.14 -0.04 1.46 1.37 1jehB1 LYS 232 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1jehB1 LYS 232 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.68 1jehB1 LYS 232 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1jehB1 LYS 232 HE2 0.01 0.04 -0.02 -0.04 2.99 2.99 1jehB1 LYS 232 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 1jehB1 PHE 233 H 0.06 0.42 -0.11 -0.55 8.34 8.16 1jehB1 PHE 233 HA 0.06 0.10 0.48 -0.75 4.62 4.50 1jehB1 PHE 233 HB2 0.04 0.02 0.08 -0.04 3.15 3.25 1jehB1 PHE 233 HB3 0.03 -0.01 0.10 -0.04 3.06 3.14 1jehB1 PHE 233 HD2 0.03 0.07 -0.22 -0.04 7.28 7.12 1jehB1 PHE 233 HE2 -0.01 -0.10 -0.17 -0.04 7.38 7.06 1jehB1 PHE 233 HZ -0.00 -0.04 -0.10 -0.04 7.32 7.13 1jehB1 LEU 234 H -0.33 0.40 -0.28 -0.55 8.37 7.62 1jehB1 LEU 234 HA 0.12 0.10 0.54 -0.75 4.35 4.36 1jehB1 LEU 234 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 1jehB1 LEU 234 HB3 0.19 -0.03 -0.03 -0.04 1.64 1.73 1jehB1 LEU 234 HG -0.79 0.06 0.00 -0.04 1.64 0.88 1jehB1 LEU 234 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.74 1jehB1 LEU 234 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1jehB1 LYS 235 H 0.15 0.42 -0.18 -0.55 8.42 8.26 1jehB1 LYS 235 HA 0.16 0.32 0.57 -0.75 4.32 4.62 1jehB1 LYS 235 HB2 0.27 0.04 0.17 -0.04 1.87 2.30 1jehB1 LYS 235 HB3 0.11 0.09 0.18 -0.04 1.79 2.13 1jehB1 LYS 235 HG2 0.09 0.00 -0.12 -0.04 1.46 1.39 1jehB1 LYS 235 HG3 0.14 0.00 0.07 -0.04 1.46 1.64 1jehB1 LYS 235 HD2 0.11 -0.05 0.01 -0.04 1.69 1.71 1jehB1 LYS 235 HD3 0.06 -0.00 0.00 -0.04 1.68 1.70 1jehB1 LYS 235 HE2 0.07 -0.01 0.01 -0.04 2.99 3.01 1jehB1 LYS 235 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.95 1jehB1 LYS 236 H 0.12 0.30 -0.28 -0.55 8.42 8.00 1jehB1 LYS 236 HA 0.08 0.03 0.43 -0.75 4.32 4.11 1jehB1 LYS 236 HB2 0.12 0.10 0.17 -0.04 1.87 2.22 1jehB1 LYS 236 HB3 0.16 0.17 0.17 -0.04 1.79 2.25 1jehB1 LYS 236 HG2 0.10 0.03 -0.03 -0.04 1.46 1.53 1jehB1 LYS 236 HG3 0.08 -0.04 0.05 -0.04 1.46 1.52 1jehB1 LYS 236 HD2 0.11 -0.05 -0.02 -0.04 1.69 1.69 1jehB1 LYS 236 HD3 0.13 -0.00 0.01 -0.04 1.68 1.78 1jehB1 LYS 236 HE2 0.07 0.04 -0.01 -0.04 2.99 3.05 1jehB1 LYS 236 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1jehB1 GLN 237 H 0.14 0.20 -0.38 -0.55 8.47 7.88 1jehB1 GLN 237 HA 0.11 0.08 0.51 -0.75 4.36 4.30 1jehB1 GLN 237 HB2 0.12 0.01 0.16 -0.04 2.15 2.41 1jehB1 GLN 237 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 1jehB1 GLN 237 HG2 0.16 -0.02 0.05 -0.04 2.40 2.56 1jehB1 GLN 237 HG3 0.23 0.17 0.10 -0.04 2.39 2.85 1jehB1 GLN 237 HE21 0.14 -0.13 0.07 -0.04 6.97 7.01 1jehB1 GLN 237 HE22 0.03 0.02 0.05 -0.04 7.69 7.75 1jehB1 GLY 238 H 0.06 0.21 -0.50 -0.55 8.43 7.65 1jehB1 GLY 238 HA2 0.02 0.01 0.22 -0.51 4.01 3.76 1jehB1 GLY 238 HA3 0.02 0.19 0.85 -0.51 4.01 4.56 1jehB1 LEU 239 H -0.00 0.41 0.17 -0.55 8.37 8.40 1jehB1 LEU 239 HA -0.14 0.23 0.98 -0.75 4.35 4.66 1jehB1 LEU 239 HB2 -0.16 -0.02 -0.12 -0.04 1.64 1.30 1jehB1 LEU 239 HB3 -0.54 -0.04 -0.16 -0.04 1.64 0.86 1jehB1 LEU 239 HG -0.09 0.03 -0.13 -0.04 1.64 1.41 1jehB1 LEU 239 HD13 0.02 -0.00 -0.21 -0.04 0.93 0.69 1jehB1 LEU 239 HD23 -0.05 -0.06 -0.16 -0.04 0.89 0.58 1jehB1 ASP 240 H -0.20 0.62 0.27 -0.55 8.40 8.55 1jehB1 ASP 240 HA -0.08 0.11 0.65 -0.75 4.63 4.56 1jehB1 ASP 240 HB2 -0.10 0.21 0.23 -0.04 2.71 3.02 1jehB1 ASP 240 HB3 -0.09 -0.10 0.01 -0.04 2.70 2.47 1jehB1 PHE 241 H 0.09 0.23 0.16 -0.55 8.34 8.27 1jehB1 PHE 241 HA -0.01 0.19 0.99 -0.75 4.62 5.03 1jehB1 PHE 241 HB2 -0.02 0.03 0.09 -0.04 3.15 3.22 1jehB1 PHE 241 HB3 -0.02 -0.08 -0.06 -0.04 3.06 2.86 1jehB1 PHE 241 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.11 1jehB1 PHE 241 HE2 -0.05 -0.03 -0.12 -0.04 7.38 7.14 1jehB1 PHE 241 HZ -0.08 -0.04 -0.11 -0.04 7.32 7.04 1jehB1 LYS 242 H 0.10 0.68 0.18 -0.55 8.42 8.82 1jehB1 LYS 242 HA 0.05 0.20 0.78 -0.75 4.32 4.60 1jehB1 LYS 242 HB2 0.02 0.04 0.25 -0.04 1.87 2.14 1jehB1 LYS 242 HB3 0.03 -0.03 0.09 -0.04 1.79 1.83 1jehB1 LYS 242 HG2 0.00 -0.02 -0.27 -0.04 1.46 1.14 1jehB1 LYS 242 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1jehB1 LYS 242 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 1jehB1 LYS 242 HD3 0.02 0.08 -0.05 -0.04 1.68 1.69 1jehB1 LYS 242 HE2 -0.00 0.03 -0.11 -0.04 2.99 2.87 1jehB1 LYS 242 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.79 1jehB1 LEU 243 H 0.07 0.22 -0.21 -0.55 8.37 7.90 1jehB1 LEU 243 HA 0.03 0.15 0.69 -0.75 4.35 4.47 1jehB1 LEU 243 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 1jehB1 LEU 243 HB3 -0.03 0.02 -0.12 -0.04 1.64 1.47 1jehB1 LEU 243 HG -0.02 0.05 -0.17 -0.04 1.64 1.46 1jehB1 LEU 243 HD13 0.06 -0.03 -0.22 -0.04 0.93 0.70 1jehB1 LEU 243 HD23 -0.10 0.03 -0.20 -0.04 0.89 0.58 1jehB1 SER 244 H -0.06 0.34 -0.13 -0.55 8.46 8.06 1jehB1 SER 244 HA -0.19 0.35 0.28 -0.75 4.49 4.17 1jehB1 SER 244 HB2 -0.05 0.21 0.10 -0.04 3.95 4.17 1jehB1 SER 244 HB3 -0.09 -0.12 0.21 -0.04 3.93 3.89 1jehB1 THR 245 H 0.01 0.53 -0.01 -0.55 8.28 8.27 1jehB1 THR 245 HA 0.05 0.20 0.92 -0.75 4.39 4.81 1jehB1 THR 245 HB 0.04 0.14 -0.10 -0.04 4.32 4.36 1jehB1 THR 245 HG23 0.03 -0.04 -0.29 -0.04 1.22 0.88 1jehB1 LYS 246 H 0.13 0.58 0.25 -0.55 8.42 8.82 1jehB1 LYS 246 HA 0.20 0.09 0.88 -0.75 4.32 4.74 1jehB1 LYS 246 HB2 0.21 0.09 -0.03 -0.04 1.87 2.10 1jehB1 LYS 246 HB3 0.42 -0.03 -0.02 -0.04 1.79 2.12 1jehB1 LYS 246 HG2 0.19 0.03 -0.01 -0.04 1.46 1.63 1jehB1 LYS 246 HG3 0.13 -0.07 -0.04 -0.04 1.46 1.44 1jehB1 LYS 246 HD2 0.10 -0.01 -0.13 -0.04 1.69 1.61 1jehB1 LYS 246 HD3 0.12 0.09 -0.20 -0.04 1.68 1.65 1jehB1 LYS 246 HE2 0.10 -0.02 -0.05 -0.04 2.99 2.98 1jehB1 LYS 246 HE3 0.23 -0.01 -0.06 -0.04 2.99 3.10 1jehB1 VAL 247 H 0.06 0.12 0.08 -0.55 8.24 7.95 1jehB1 VAL 247 HA 0.01 0.13 0.83 -0.75 4.13 4.35 1jehB1 VAL 247 HB -0.54 -0.04 0.07 -0.04 2.12 1.57 1jehB1 VAL 247 HG13 -0.11 0.03 -0.32 -0.04 0.97 0.53 1jehB1 VAL 247 HG23 -0.15 -0.01 -0.16 -0.04 0.95 0.60 1jehB1 ILE 248 H 0.05 0.54 0.34 -0.55 8.25 8.64 1jehB1 ILE 248 HA 0.10 0.07 0.60 -0.75 4.18 4.20 1jehB1 ILE 248 HB 0.04 0.03 0.11 -0.04 1.89 2.03 1jehB1 ILE 248 HG12 0.06 0.02 -0.18 -0.04 1.49 1.35 1jehB1 ILE 248 HG13 0.04 -0.01 -0.19 -0.04 1.21 1.02 1jehB1 ILE 248 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1jehB1 ILE 248 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 1jehB1 SER 249 H 0.04 0.34 0.27 -0.55 8.46 8.57 1jehB1 SER 249 HA 0.08 0.19 0.70 -0.75 4.49 4.71 1jehB1 SER 249 HB2 0.03 0.01 -0.03 -0.04 3.95 3.92 1jehB1 SER 249 HB3 0.04 0.09 -0.14 -0.04 3.93 3.88 1jehB1 ALA 250 H 0.04 0.34 0.06 -0.55 8.40 8.30 1jehB1 ALA 250 HA -0.00 0.34 0.60 -0.75 4.34 4.53 1jehB1 ALA 250 HB3 -0.02 -0.01 -0.15 -0.04 1.41 1.19 1jehB1 LYS 251 H 0.00 0.45 0.08 -0.55 8.42 8.40 1jehB1 LYS 251 HA 0.01 0.09 0.97 -0.75 4.32 4.63 1jehB1 LYS 251 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.73 1jehB1 LYS 251 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 1jehB1 LYS 251 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.42 1jehB1 LYS 251 HG3 0.01 0.03 0.07 -0.04 1.46 1.52 1jehB1 LYS 251 HD2 0.02 0.09 0.20 -0.04 1.69 1.96 1jehB1 LYS 251 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1jehB1 LYS 251 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1jehB1 LYS 251 HE3 0.01 -0.03 0.07 -0.04 2.99 2.99 1jehB1 ARG 252 H 0.00 0.12 0.15 -0.55 8.46 8.18 1jehB1 ARG 252 HA -0.01 0.08 0.55 -0.75 4.34 4.21 1jehB1 ARG 252 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.89 1jehB1 ARG 252 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 1jehB1 ARG 252 HG2 -0.01 0.06 -0.42 -0.04 1.67 1.26 1jehB1 ARG 252 HG3 -0.01 0.05 -0.10 -0.04 1.67 1.57 1jehB1 ARG 252 HD2 -0.01 -0.12 -0.01 -0.04 3.22 3.04 1jehB1 ARG 252 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 1jehB1 ASN 253 H -0.01 0.48 0.26 -0.55 8.53 8.72 1jehB1 ASN 253 HA -0.00 0.06 0.90 -0.75 4.76 4.96 1jehB1 ASN 253 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.92 1jehB1 ASN 253 HB3 -0.01 0.15 0.29 -0.04 2.79 3.18 1jehB1 ASN 253 HD21 -0.00 0.04 0.11 -0.04 7.03 7.14 1jehB1 ASN 253 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.71 1jehB1 ASP 254 H -0.00 0.09 0.09 -0.55 8.40 8.03 1jehB1 ASP 254 HA -0.01 0.19 0.72 -0.75 4.63 4.78 1jehB1 ASP 254 HB2 -0.00 0.01 0.01 -0.04 2.71 2.68 1jehB1 ASP 254 HB3 -0.00 0.00 0.04 -0.04 2.70 2.70 1jehB1 ASP 255 H -0.00 0.06 -0.02 -0.55 8.40 7.89 1jehB1 ASP 255 HA -0.00 0.08 0.64 -0.75 4.63 4.59 1jehB1 ASP 255 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 1jehB1 ASP 255 HB3 -0.00 0.01 0.23 -0.04 2.70 2.89 1jehB1 LYS 256 H -0.00 0.27 -0.27 -0.55 8.42 7.87 1jehB1 LYS 256 HA -0.00 -0.01 0.26 -0.75 4.32 3.81 1jehB1 ASN 257 H -0.01 0.09 0.03 -0.55 8.53 8.10 1jehB1 ASN 257 HA -0.01 0.29 0.46 -0.75 4.76 4.74 1jehB1 ASN 257 HB2 -0.01 -0.01 0.30 -0.04 2.88 3.12 1jehB1 ASN 257 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 1jehB1 ASN 257 HD21 -0.01 -0.00 0.07 -0.04 7.03 7.05 1jehB1 ASN 257 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 1jehB1 VAL 258 H -0.01 0.58 0.40 -0.55 8.24 8.66 1jehB1 VAL 258 HA -0.02 0.30 1.12 -0.75 4.13 4.79 1jehB1 VAL 258 HB -0.01 -0.04 -0.08 -0.04 2.12 1.95 1jehB1 VAL 258 HG13 -0.01 -0.04 -0.33 -0.04 0.97 0.55 1jehB1 VAL 258 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.85 1jehB1 VAL 259 H -0.02 0.52 0.15 -0.55 8.24 8.34 1jehB1 VAL 259 HA -0.01 0.09 0.66 -0.75 4.13 4.11 1jehB1 VAL 259 HB -0.03 -0.04 -0.10 -0.04 2.12 1.91 1jehB1 VAL 259 HG13 -0.02 -0.03 -0.36 -0.04 0.97 0.51 1jehB1 VAL 259 HG23 -0.02 0.06 -0.17 -0.04 0.95 0.77 1jehB1 GLU 260 H -0.01 0.60 0.20 -0.55 8.60 8.84 1jehB1 GLU 260 HA -0.01 0.21 0.80 -0.75 4.29 4.54 1jehB1 GLU 260 HB2 -0.00 -0.04 0.24 -0.04 2.09 2.24 1jehB1 GLU 260 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 1jehB1 GLU 260 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 1jehB1 GLU 260 HG3 -0.01 0.08 -0.09 -0.04 2.34 2.29 1jehB1 ILE 261 H -0.02 0.27 -0.00 -0.55 8.25 7.95 1jehB1 ILE 261 HA -0.02 0.13 0.71 -0.75 4.18 4.26 1jehB1 ILE 261 HB -0.03 -0.07 -0.12 -0.04 1.89 1.63 1jehB1 ILE 261 HG12 -0.05 -0.02 -0.18 -0.04 1.49 1.20 1jehB1 ILE 261 HG13 -0.03 -0.06 -0.31 -0.04 1.21 0.76 1jehB1 ILE 261 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1jehB1 ILE 261 HD13 -0.03 0.02 -0.25 -0.04 0.88 0.58 1jehB1 VAL 262 H -0.00 0.55 0.33 -0.55 8.24 8.57 1jehB1 VAL 262 HA 0.00 0.27 1.00 -0.75 4.13 4.65 1jehB1 VAL 262 HB 0.02 -0.08 0.26 -0.04 2.12 2.27 1jehB1 VAL 262 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 1jehB1 VAL 262 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1jehB1 VAL 263 H 0.01 0.53 0.30 -0.55 8.24 8.53 1jehB1 VAL 263 HA 0.02 0.18 1.10 -0.75 4.13 4.69 1jehB1 VAL 263 HB 0.02 -0.01 -0.04 -0.04 2.12 2.06 1jehB1 VAL 263 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.63 1jehB1 VAL 263 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1jehB1 GLU 264 H 0.05 0.43 0.21 -0.55 8.60 8.75 1jehB1 GLU 264 HA 0.03 0.19 0.59 -0.75 4.29 4.35 1jehB1 GLU 264 HB2 0.04 0.03 -0.29 -0.04 2.09 1.83 1jehB1 GLU 264 HB3 0.07 -0.02 -0.05 -0.04 1.99 1.94 1jehB1 GLU 264 HG2 0.04 0.09 -0.51 -0.04 2.34 1.92 1jehB1 GLU 264 HG3 0.03 -0.05 -0.26 -0.04 2.34 2.02 1jehB1 ASP 265 H 0.02 0.26 0.11 -0.55 8.40 8.25 1jehB1 ASP 265 HA 0.02 0.20 0.81 -0.75 4.63 4.91 1jehB1 ASP 265 HB2 0.01 -0.05 0.13 -0.04 2.71 2.77 1jehB1 ASP 265 HB3 0.01 0.18 0.18 -0.04 2.70 3.03 1jehB1 THR 266 H 0.01 0.50 0.26 -0.55 8.28 8.50 1jehB1 THR 266 HA 0.05 -0.02 0.19 -0.75 4.39 3.85 1jehB1 THR 266 HB -0.02 -0.05 0.01 -0.04 4.32 4.23 1jehB1 THR 266 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 1jehB1 LYS 267 H -0.02 0.21 -0.32 -0.55 8.42 7.73 1jehB1 LYS 267 HA -0.00 0.06 0.82 -0.75 4.32 4.44 1jehB1 LYS 267 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1jehB1 LYS 267 HB3 -0.01 0.00 0.00 -0.04 1.79 1.74 1jehB1 LYS 267 HG2 -0.05 -0.05 -0.14 -0.04 1.46 1.18 1jehB1 LYS 267 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.37 1jehB1 LYS 267 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1jehB1 LYS 267 HD3 -0.01 0.08 0.03 -0.04 1.68 1.73 1jehB1 LYS 267 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1jehB1 LYS 267 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1jehB1 THR 268 H 0.00 0.09 0.05 -0.55 8.28 7.87 1jehB1 THR 268 HA 0.01 -0.04 0.33 -0.75 4.39 3.94 1jehB1 THR 268 HB 0.00 0.20 0.34 -0.04 4.32 4.82 1jehB1 THR 268 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 1jehB1 ASN 269 H 0.01 0.01 0.01 -0.55 8.53 8.02 1jehB1 ASN 269 HA 0.02 0.37 0.32 -0.75 4.76 4.71 1jehB1 ASN 269 HB2 0.02 -0.04 0.15 -0.04 2.88 2.96 1jehB1 ASN 269 HB3 0.03 -0.03 -0.07 -0.04 2.79 2.67 1jehB1 ASN 269 HD21 0.02 0.04 0.05 -0.04 7.03 7.10 1jehB1 ASN 269 HD22 0.02 -0.05 0.08 -0.04 7.74 7.75 1jehB1 LYS 270 H 0.02 0.25 0.27 -0.55 8.42 8.41 1jehB1 LYS 270 HA 0.02 0.02 0.60 -0.75 4.32 4.21 1jehB1 LYS 270 HB2 0.01 0.02 -0.25 -0.04 1.87 1.61 1jehB1 LYS 270 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1jehB1 LYS 270 HG2 0.01 0.07 0.00 -0.04 1.46 1.50 1jehB1 LYS 270 HG3 0.01 -0.02 0.18 -0.04 1.46 1.59 1jehB1 LYS 270 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1jehB1 LYS 270 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1jehB1 LYS 270 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1jehB1 LYS 270 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1jehB1 GLN 271 H 0.02 0.11 0.11 -0.55 8.47 8.16 1jehB1 GLN 271 HA 0.02 0.28 0.63 -0.75 4.36 4.53 1jehB1 GLN 271 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 1jehB1 GLN 271 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1jehB1 GLN 271 HG2 0.01 0.00 -0.28 -0.04 2.40 2.09 1jehB1 GLN 271 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 1jehB1 GLN 271 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.87 1jehB1 GLN 271 HE22 0.01 0.00 -0.14 -0.04 7.69 7.52 1jehB1 GLU 272 H 0.01 0.52 0.35 -0.55 8.60 8.94 1jehB1 GLU 272 HA 0.01 0.15 0.85 -0.75 4.29 4.54 1jehB1 GLU 272 HB2 0.01 0.10 -0.12 -0.04 2.09 2.04 1jehB1 GLU 272 HB3 0.01 -0.11 0.01 -0.04 1.99 1.86 1jehB1 GLU 272 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 1jehB1 GLU 272 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1jehB1 ASN 273 H 0.00 0.19 0.09 -0.55 8.53 8.27 1jehB1 ASN 273 HA 0.00 0.20 0.96 -0.75 4.76 5.18 1jehB1 ASN 273 HB2 0.00 -0.03 0.21 -0.04 2.88 3.02 1jehB1 ASN 273 HB3 0.00 0.08 0.07 -0.04 2.79 2.90 1jehB1 ASN 273 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 1jehB1 ASN 273 HD22 0.00 0.03 -0.02 -0.04 7.74 7.72 1jehB1 LEU 274 H -0.01 0.30 0.16 -0.55 8.37 8.29 1jehB1 LEU 274 HA -0.01 0.10 0.65 -0.75 4.35 4.34 1jehB1 LEU 274 HB2 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1jehB1 LEU 274 HB3 -0.02 -0.04 -0.13 -0.04 1.64 1.41 1jehB1 LEU 274 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1jehB1 LEU 274 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1jehB1 LEU 274 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1jehB1 GLU 275 H -0.02 0.24 0.20 -0.55 8.60 8.48 1jehB1 GLU 275 HA -0.02 0.22 0.85 -0.75 4.29 4.59 1jehB1 GLU 275 HB2 -0.01 0.06 -0.26 -0.04 2.09 1.83 1jehB1 GLU 275 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 1jehB1 GLU 275 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.21 1jehB1 GLU 275 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1jehB1 ALA 276 H -0.02 0.43 0.23 -0.55 8.40 8.49 1jehB1 ALA 276 HA -0.03 0.10 0.53 -0.75 4.34 4.19 1jehB1 ALA 276 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.29 1jehB1 GLU 277 H -0.04 0.24 0.24 -0.55 8.60 8.49 1jehB1 GLU 277 HA -0.03 0.27 0.94 -0.75 4.29 4.72 1jehB1 GLU 277 HB2 -0.05 0.07 0.35 -0.04 2.09 2.42 1jehB1 GLU 277 HB3 -0.04 0.05 0.19 -0.04 1.99 2.15 1jehB1 GLU 277 HG2 -0.03 -0.06 0.18 -0.04 2.34 2.39 1jehB1 GLU 277 HG3 -0.03 -0.31 0.25 -0.04 2.34 2.21 1jehB1 VAL 278 H -0.07 0.27 0.32 -0.55 8.24 8.21 1jehB1 VAL 278 HA -0.05 0.39 1.02 -0.75 4.13 4.73 1jehB1 VAL 278 HB -0.08 -0.10 0.01 -0.04 2.12 1.91 1jehB1 VAL 278 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 1jehB1 VAL 278 HG23 -0.16 -0.01 0.00 -0.04 0.95 0.75 1jehB1 LEU 279 H -0.05 0.44 0.24 -0.55 8.37 8.45 1jehB1 LEU 279 HA -0.05 0.35 1.04 -0.75 4.35 4.93 1jehB1 LEU 279 HB2 -0.04 -0.01 -0.13 -0.04 1.64 1.42 1jehB1 LEU 279 HB3 -0.04 -0.07 0.16 -0.04 1.64 1.65 1jehB1 LEU 279 HG -0.06 0.02 -0.41 -0.04 1.64 1.15 1jehB1 LEU 279 HD13 -0.07 0.06 -0.16 -0.04 0.93 0.71 1jehB1 LEU 279 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.60 1jehB1 LEU 280 H -0.05 0.46 0.13 -0.55 8.37 8.37 1jehB1 LEU 280 HA -0.02 0.19 0.58 -0.75 4.35 4.34 1jehB1 LEU 280 HB2 -0.03 0.05 -0.07 -0.04 1.64 1.55 1jehB1 LEU 280 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 1jehB1 LEU 280 HG 0.01 -0.12 -0.34 -0.04 1.64 1.15 1jehB1 LEU 280 HD13 0.01 -0.01 -0.38 -0.04 0.93 0.51 1jehB1 LEU 280 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1jehB1 VAL 281 H -0.00 0.48 0.22 -0.55 8.24 8.39 1jehB1 VAL 281 HA -0.03 0.14 0.87 -0.75 4.13 4.36 1jehB1 VAL 281 HB 0.02 -0.02 0.19 -0.04 2.12 2.27 1jehB1 VAL 281 HG13 0.06 -0.02 0.07 -0.04 0.97 1.04 1jehB1 VAL 281 HG23 -0.02 0.07 -0.21 -0.04 0.95 0.74 1jehB1 ALA 282 H 0.01 0.50 -0.07 -0.55 8.40 8.29 1jehB1 ALA 282 HA 0.04 0.13 0.92 -0.75 4.34 4.68 1jehB1 ALA 282 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.38 1jehB1 VAL 283 H 0.07 0.22 -0.07 -0.55 8.24 7.91 1jehB1 VAL 283 HA 0.09 -0.00 0.57 -0.75 4.13 4.04 1jehB1 VAL 283 HB 0.14 0.14 0.06 -0.04 2.12 2.42 1jehB1 VAL 283 HG13 0.17 -0.00 -0.05 -0.04 0.97 1.04 1jehB1 VAL 283 HG23 0.21 -0.02 0.02 -0.04 0.95 1.13 1jehB1 GLY 284 H 0.07 0.20 0.05 -0.55 8.43 8.20 1jehB1 GLY 284 HA2 0.06 0.01 0.25 -0.51 4.01 3.82 1jehB1 GLY 284 HA3 0.06 0.15 0.48 -0.51 4.01 4.20 1jehB1 ARG 285 H 0.05 0.33 0.16 -0.55 8.46 8.45 1jehB1 ARG 285 HA 0.04 0.16 0.79 -0.75 4.34 4.57 1jehB1 ARG 285 HB2 0.04 -0.03 0.09 -0.04 1.90 1.96 1jehB1 ARG 285 HB3 0.03 0.03 -0.05 -0.04 1.80 1.77 1jehB1 ARG 285 HG2 0.03 0.04 -0.05 -0.04 1.67 1.65 1jehB1 ARG 285 HG3 0.04 -0.10 -0.30 -0.04 1.67 1.27 1jehB1 ARG 285 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.09 1jehB1 ARG 285 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1jehB1 ARG 286 H 0.05 0.47 0.18 -0.55 8.46 8.61 1jehB1 ARG 286 HA 0.04 0.23 0.96 -0.75 4.34 4.82 1jehB1 ARG 286 HB2 0.03 0.15 0.13 -0.04 1.90 2.17 1jehB1 ARG 286 HB3 0.04 -0.08 0.00 -0.04 1.80 1.71 1jehB1 ARG 286 HG2 0.05 -0.05 -0.09 -0.04 1.67 1.54 1jehB1 ARG 286 HG3 0.06 0.11 -0.15 -0.04 1.67 1.65 1jehB1 ARG 286 HD2 0.02 0.07 0.00 -0.04 3.22 3.27 1jehB1 ARG 286 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 1jehB1 PRO 287 HA 0.06 0.12 0.55 -0.51 4.44 4.67 1jehB1 PRO 287 HB2 0.02 0.13 -0.01 -0.04 2.28 2.37 1jehB1 PRO 287 HB3 0.02 -0.01 0.18 -0.04 2.02 2.17 1jehB1 PRO 287 HG2 0.01 -0.04 -0.16 -0.04 2.03 1.81 1jehB1 PRO 287 HG3 0.02 0.27 0.08 -0.04 2.03 2.36 1jehB1 PRO 287 HD2 0.03 0.16 0.17 -0.04 3.68 4.00 1jehB1 PRO 287 HD3 0.04 0.12 0.21 -0.04 3.65 3.97 1jehB1 TYR 288 H 0.15 0.42 0.01 -0.55 8.29 8.31 1jehB1 TYR 288 HA 0.01 0.12 0.90 -0.75 4.56 4.83 1jehB1 TYR 288 HB2 0.01 -0.05 -0.27 -0.04 3.06 2.71 1jehB1 TYR 288 HB3 0.00 0.10 -0.08 -0.04 2.98 2.97 1jehB1 TYR 288 HD2 0.01 0.04 -0.05 -0.04 7.15 7.10 1jehB1 TYR 288 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1jehB1 ILE 289 H -0.15 0.24 0.04 -0.55 8.25 7.83 1jehB1 ILE 289 HA -0.04 0.22 0.87 -0.75 4.18 4.48 1jehB1 ILE 289 HB -0.03 -0.13 0.13 -0.04 1.89 1.82 1jehB1 ILE 289 HG12 -0.06 0.10 -0.01 -0.04 1.49 1.48 1jehB1 ILE 289 HG13 -0.10 -0.05 -0.14 -0.04 1.21 0.88 1jehB1 ILE 289 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 1jehB1 ILE 289 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 1jehB1 ALA 290 H -0.73 0.08 -0.05 -0.55 8.40 7.15 1jehB1 ALA 290 HA -0.20 -0.01 0.46 -0.75 4.34 3.84 1jehB1 ALA 290 HB3 -0.56 0.04 0.08 -0.04 1.41 0.93 1jehB1 GLY 291 H -0.08 0.11 0.22 -0.55 8.43 8.14 1jehB1 GLY 291 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1jehB1 GLY 291 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 1jehB1 LEU 292 H -0.03 0.28 -0.32 -0.55 8.37 7.74 1jehB1 LEU 292 HA -0.01 0.40 0.74 -0.75 4.35 4.73 1jehB1 LEU 292 HB2 0.02 0.05 -0.03 -0.04 1.64 1.64 1jehB1 LEU 292 HB3 0.04 0.06 0.15 -0.04 1.64 1.85 1jehB1 LEU 292 HG 0.32 -0.06 -0.26 -0.04 1.64 1.60 1jehB1 LEU 292 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.83 1jehB1 LEU 292 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 1jehB1 GLY 293 H 0.05 0.03 0.06 -0.55 8.43 8.01 1jehB1 GLY 293 HA2 0.07 -0.00 0.32 -0.51 4.01 3.89 1jehB1 GLY 293 HA3 0.14 0.21 0.62 -0.51 4.01 4.47 1jehB1 ALA 294 H 0.10 0.08 0.03 -0.55 8.40 8.06 1jehB1 ALA 294 HA -0.06 0.17 0.45 -0.75 4.34 4.16 1jehB1 ALA 294 HB3 0.04 0.03 0.06 -0.04 1.41 1.49 1jehB1 GLU 295 H 0.01 0.05 0.02 -0.55 8.60 8.13 1jehB1 GLU 295 HA -0.01 0.14 0.34 -0.75 4.29 4.00 1jehB1 GLU 295 HB2 -0.00 0.09 -0.12 -0.04 2.09 2.02 1jehB1 GLU 295 HB3 -0.01 0.08 0.07 -0.04 1.99 2.10 1jehB1 GLU 295 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1jehB1 GLU 295 HG3 -0.01 0.01 0.07 -0.04 2.34 2.37 1jehB1 LYS 296 H 0.02 0.01 -0.59 -0.55 8.42 7.30 1jehB1 LYS 296 HA 0.01 0.07 0.37 -0.75 4.32 4.01 1jehB1 ILE 297 H -0.07 0.27 -0.16 -0.55 8.25 7.73 1jehB1 ILE 297 HA -0.00 0.20 0.86 -0.75 4.18 4.49 1jehB1 ILE 297 HB -0.14 -0.05 0.10 -0.04 1.89 1.76 1jehB1 ILE 297 HG12 -0.44 0.11 0.10 -0.04 1.49 1.22 1jehB1 ILE 297 HG13 -0.18 -0.06 -0.09 -0.04 1.21 0.84 1jehB1 ILE 297 HG23 -0.16 0.01 -0.20 -0.04 0.93 0.54 1jehB1 ILE 297 HD13 -0.95 -0.01 -0.05 -0.04 0.88 -0.18 1jehB1 GLY 298 H -0.01 0.16 -0.37 -0.55 8.43 7.67 1jehB1 GLY 298 HA2 -0.00 0.06 0.22 -0.51 4.01 3.77 1jehB1 GLY 298 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 1jehB1 LEU 299 H -0.04 0.38 -0.08 -0.55 8.37 8.09 1jehB1 LEU 299 HA -0.04 -0.04 0.42 -0.75 4.35 3.94 1jehB1 LEU 299 HB2 -0.11 0.08 0.12 -0.04 1.64 1.68 1jehB1 LEU 299 HB3 -0.04 -0.05 -0.07 -0.04 1.64 1.44 1jehB1 LEU 299 HG -0.03 0.07 0.01 -0.04 1.64 1.65 1jehB1 LEU 299 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1jehB1 LEU 299 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 1jehB1 GLU 300 H -0.06 0.06 0.21 -0.55 8.60 8.26 1jehB1 GLU 300 HA -0.03 0.06 0.44 -0.75 4.29 4.00 1jehB1 GLU 300 HB2 -0.05 0.04 0.15 -0.04 2.09 2.19 1jehB1 GLU 300 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.04 1jehB1 GLU 300 HG2 -0.00 -0.01 -0.24 -0.04 2.34 2.05 1jehB1 GLU 300 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1jehB1 VAL 301 H -0.02 0.26 0.23 -0.55 8.24 8.16 1jehB1 VAL 301 HA -0.03 0.24 0.88 -0.75 4.13 4.47 1jehB1 VAL 301 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1jehB1 VAL 301 HG13 -0.02 0.06 -0.25 -0.04 0.97 0.72 1jehB1 VAL 301 HG23 -0.02 0.05 -0.19 -0.04 0.95 0.75 1jehB1 ASP 302 H 0.01 0.46 0.18 -0.55 8.40 8.50 1jehB1 ASP 302 HA 0.03 0.22 0.75 -0.75 4.63 4.87 1jehB1 ASP 302 HB2 0.07 -0.13 0.21 -0.04 2.71 2.82 1jehB1 ASP 302 HB3 0.11 0.09 0.09 -0.04 2.70 2.96 1jehB1 LYS 303 H 0.03 0.17 0.17 -0.55 8.42 8.23 1jehB1 LYS 303 HA 0.01 0.17 0.39 -0.75 4.32 4.13 1jehB1 LYS 303 HB2 0.02 -0.03 0.13 -0.04 1.87 1.94 1jehB1 LYS 303 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1jehB1 LYS 303 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 1jehB1 LYS 303 HG3 0.00 0.05 0.05 -0.04 1.46 1.53 1jehB1 LYS 303 HD2 0.02 -0.12 0.10 -0.04 1.69 1.64 1jehB1 LYS 303 HD3 0.01 0.00 0.08 -0.04 1.68 1.74 1jehB1 LYS 303 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1jehB1 LYS 303 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1jehB1 ARG 304 H 0.04 -0.01 -0.26 -0.55 8.46 7.68 1jehB1 ARG 304 HA 0.02 0.20 0.66 -0.75 4.34 4.47 1jehB1 ARG 304 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 1jehB1 ARG 304 HB3 0.07 -0.06 0.01 -0.04 1.80 1.77 1jehB1 ARG 304 HG2 0.05 -0.01 0.03 -0.04 1.67 1.71 1jehB1 ARG 304 HG3 0.04 0.03 0.10 -0.04 1.67 1.80 1jehB1 ARG 304 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 1jehB1 ARG 304 HD3 0.02 0.06 0.11 -0.04 3.22 3.38 1jehB1 GLY 305 H 0.02 0.38 -0.39 -0.55 8.43 7.89 1jehB1 GLY 305 HA2 -0.00 0.06 0.22 -0.51 4.01 3.78 1jehB1 GLY 305 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 1jehB1 ARG 306 H 0.02 -0.10 -0.26 -0.55 8.46 7.56 1jehB1 ARG 306 HA -0.04 0.33 0.60 -0.75 4.34 4.47 1jehB1 ARG 306 HB2 -0.00 -0.19 -0.06 -0.04 1.90 1.61 1jehB1 ARG 306 HB3 -0.20 0.06 -0.17 -0.04 1.80 1.45 1jehB1 ARG 306 HG2 0.02 0.21 -0.15 -0.04 1.67 1.71 1jehB1 ARG 306 HG3 0.05 -0.09 -0.18 -0.04 1.67 1.41 1jehB1 ARG 306 HD2 0.17 0.05 -0.31 -0.04 3.22 3.09 1jehB1 ARG 306 HD3 0.12 0.02 -0.08 -0.04 3.22 3.24 1jehB1 LEU 307 H -0.11 0.56 0.18 -0.55 8.37 8.45 1jehB1 LEU 307 HA -0.09 0.16 0.72 -0.75 4.35 4.39 1jehB1 LEU 307 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.58 1jehB1 LEU 307 HB3 -0.09 -0.05 0.04 -0.04 1.64 1.51 1jehB1 LEU 307 HG -0.03 0.09 -0.10 -0.04 1.64 1.56 1jehB1 LEU 307 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.72 1jehB1 LEU 307 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1jehB1 VAL 308 H -0.11 0.36 0.26 -0.55 8.24 8.20 1jehB1 VAL 308 HA -0.62 -0.09 0.43 -0.75 4.13 3.09 1jehB1 VAL 308 HB -0.01 0.02 0.01 -0.04 2.12 2.11 1jehB1 VAL 308 HG13 0.23 0.00 -0.11 -0.04 0.97 1.05 1jehB1 VAL 308 HG23 0.11 -0.01 -0.06 -0.04 0.95 0.95 1jehB1 ILE 309 H -0.06 0.08 0.21 -0.55 8.25 7.93 1jehB1 ILE 309 HA 0.03 0.30 0.77 -0.75 4.18 4.52 1jehB1 ILE 309 HB 0.14 -0.10 -0.02 -0.04 1.89 1.87 1jehB1 ILE 309 HG12 -0.17 -0.13 0.07 -0.04 1.49 1.22 1jehB1 ILE 309 HG13 0.27 -0.01 -0.13 -0.04 1.21 1.29 1jehB1 ILE 309 HG23 0.00 0.06 -0.23 -0.04 0.93 0.73 1jehB1 ILE 309 HD13 0.34 0.04 0.09 -0.04 0.88 1.31 1jehB1 ASP 310 H 0.07 0.39 0.08 -0.55 8.40 8.39 1jehB1 ASP 310 HA 0.07 0.20 0.87 -0.75 4.63 5.02 1jehB1 ASP 310 HB2 0.01 -0.14 0.21 -0.04 2.71 2.75 1jehB1 ASP 310 HB3 0.03 0.11 0.02 -0.04 2.70 2.82 1jehB1 ASP 311 H -0.01 0.17 0.16 -0.55 8.40 8.18 1jehB1 ASP 311 HA -0.09 0.09 0.47 -0.75 4.63 4.35 1jehB1 ASP 311 HB2 -0.05 0.04 0.12 -0.04 2.71 2.78 1jehB1 ASP 311 HB3 -0.03 0.00 0.16 -0.04 2.70 2.79 1jehB1 GLN 312 H -0.05 0.04 -0.17 -0.55 8.47 7.74 1jehB1 GLN 312 HA -0.20 0.24 0.63 -0.75 4.36 4.27 1jehB1 GLN 312 HB2 -0.03 -0.05 0.09 -0.04 2.15 2.11 1jehB1 GLN 312 HB3 -0.03 0.09 0.17 -0.04 2.02 2.20 1jehB1 GLN 312 HG2 -0.07 -0.11 -0.06 -0.04 2.40 2.12 1jehB1 GLN 312 HG3 -0.11 0.04 0.05 -0.04 2.39 2.33 1jehB1 GLN 312 HE21 -0.23 -0.03 -0.10 -0.04 6.97 6.57 1jehB1 GLN 312 HE22 -0.15 0.03 0.03 -0.04 7.69 7.56 1jehB1 PHE 313 H -0.16 0.37 -0.57 -0.55 8.34 7.43 1jehB1 PHE 313 HA 0.05 0.10 0.31 -0.75 4.62 4.33 1jehB1 PHE 313 HB2 0.04 0.24 0.08 -0.04 3.15 3.46 1jehB1 PHE 313 HB3 0.03 -0.15 0.12 -0.04 3.06 3.03 1jehB1 PHE 313 HD2 0.06 0.07 -0.07 -0.04 7.28 7.30 1jehB1 PHE 313 HE2 0.14 -0.06 -0.07 -0.04 7.38 7.35 1jehB1 PHE 313 HZ 0.11 -0.09 -0.02 -0.04 7.32 7.27 1jehB1 ASN 314 H 0.09 0.01 -0.54 -0.55 8.53 7.54 1jehB1 ASN 314 HA 0.08 0.13 0.32 -0.75 4.76 4.53 1jehB1 ASN 314 HB2 0.04 -0.06 -0.10 -0.04 2.88 2.72 1jehB1 ASN 314 HB3 0.06 0.05 -0.09 -0.04 2.79 2.77 1jehB1 ASN 314 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 1jehB1 ASN 314 HD22 0.02 -0.11 -0.03 -0.04 7.74 7.58 1jehB1 SER 315 H 0.04 0.53 0.24 -0.55 8.46 8.72 1jehB1 SER 315 HA 0.00 0.23 0.71 -0.75 4.49 4.68 1jehB1 SER 315 HB2 -0.01 -0.17 0.26 -0.04 3.95 3.98 1jehB1 SER 315 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1jehB1 LYS 316 H -0.11 0.07 0.16 -0.55 8.42 7.98 1jehB1 LYS 316 HA -0.12 0.13 0.55 -0.75 4.32 4.13 1jehB1 LYS 316 HB2 -0.29 0.02 0.10 -0.04 1.87 1.67 1jehB1 LYS 316 HB3 -0.19 -0.03 0.13 -0.04 1.79 1.66 1jehB1 LYS 316 HG2 -0.40 -0.11 0.06 -0.04 1.46 0.97 1jehB1 LYS 316 HG3 -1.25 0.03 -0.16 -0.04 1.46 0.03 1jehB1 LYS 316 HD2 -0.30 -0.03 0.02 -0.04 1.69 1.33 1jehB1 LYS 316 HD3 -0.21 0.00 0.07 -0.04 1.68 1.50 1jehB1 LYS 316 HE2 -0.21 0.04 -0.16 -0.04 2.99 2.62 1jehB1 LYS 316 HE3 -0.55 -0.05 -0.02 -0.04 2.99 2.33 1jehB1 PHE 317 H -0.05 0.00 -0.10 -0.55 8.34 7.64 1jehB1 PHE 317 HA 0.05 0.21 0.73 -0.75 4.62 4.86 1jehB1 PHE 317 HB2 -0.08 -0.04 0.17 -0.04 3.15 3.16 1jehB1 PHE 317 HB3 0.12 0.02 0.05 -0.04 3.06 3.20 1jehB1 PHE 317 HD2 -0.05 -0.01 0.03 -0.04 7.28 7.21 1jehB1 PHE 317 HE2 -0.06 0.07 -0.04 -0.04 7.38 7.30 1jehB1 PHE 317 HZ -0.04 0.11 0.06 -0.04 7.32 7.41 1jehB1 PRO 318 HA 0.09 0.10 0.21 -0.51 4.44 4.33 1jehB1 PRO 318 HB2 0.09 0.06 0.04 -0.04 2.28 2.43 1jehB1 PRO 318 HB3 0.07 0.04 0.08 -0.04 2.02 2.16 1jehB1 PRO 318 HG2 0.16 0.04 0.03 -0.04 2.03 2.22 1jehB1 PRO 318 HG3 0.09 0.04 0.07 -0.04 2.03 2.20 1jehB1 PRO 318 HD2 0.31 0.04 0.24 -0.04 3.68 4.23 1jehB1 PRO 318 HD3 0.11 0.29 0.23 -0.04 3.65 4.24 1jehB1 HIS 319 H 0.39 0.03 -0.40 -0.55 8.41 7.87 1jehB1 HIS 319 HA 0.04 0.23 0.89 -0.75 4.63 5.03 1jehB1 HIS 319 HB2 0.02 0.19 0.30 -0.04 3.26 3.73 1jehB1 HIS 319 HB3 0.04 -0.03 0.03 -0.04 3.20 3.19 1jehB1 HIS 319 HD2 0.02 0.16 -0.18 -0.04 6.97 6.92 1jehB1 HIS 319 HE1 -0.16 -0.14 -0.12 -0.04 7.75 7.28 1jehB1 ILE 320 H -0.05 0.31 -0.12 -0.55 8.25 7.84 1jehB1 ILE 320 HA -0.10 0.32 1.07 -0.75 4.18 4.71 1jehB1 ILE 320 HB -0.00 -0.07 0.26 -0.04 1.89 2.03 1jehB1 ILE 320 HG12 -0.30 0.09 -0.03 -0.04 1.49 1.21 1jehB1 ILE 320 HG13 -0.83 -0.12 -0.09 -0.04 1.21 0.13 1jehB1 ILE 320 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 1jehB1 ILE 320 HD13 -0.22 -0.00 0.05 -0.04 0.88 0.66 1jehB1 LYS 321 H -0.00 0.46 0.17 -0.55 8.42 8.49 1jehB1 LYS 321 HA 0.07 0.23 0.59 -0.75 4.32 4.46 1jehB1 LYS 321 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1jehB1 LYS 321 HB3 -0.01 -0.11 -0.10 -0.04 1.79 1.54 1jehB1 LYS 321 HG2 0.08 -0.02 -0.04 -0.04 1.46 1.43 1jehB1 LYS 321 HG3 0.18 0.02 -0.12 -0.04 1.46 1.49 1jehB1 LYS 321 HD2 0.07 -0.07 -0.32 -0.04 1.69 1.33 1jehB1 LYS 321 HD3 0.03 0.03 -0.12 -0.04 1.68 1.58 1jehB1 LYS 321 HE2 0.06 0.04 -0.05 -0.04 2.99 3.00 1jehB1 LYS 321 HE3 0.07 0.09 -0.02 -0.04 2.99 3.10 1jehB1 VAL 322 H 0.06 0.63 0.21 -0.55 8.24 8.59 1jehB1 VAL 322 HA -0.01 0.00 0.90 -0.75 4.13 4.26 1jehB1 VAL 322 HB -0.01 0.07 0.07 -0.04 2.12 2.21 1jehB1 VAL 322 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.79 1jehB1 VAL 322 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 1jehB1 VAL 323 H -0.08 0.40 0.13 -0.55 8.24 8.13 1jehB1 VAL 323 HA -0.20 0.26 0.84 -0.75 4.13 4.28 1jehB1 VAL 323 HB -0.30 -0.12 -0.05 -0.04 2.12 1.61 1jehB1 VAL 323 HG13 -0.64 0.05 -0.27 -0.04 0.97 0.08 1jehB1 VAL 323 HG23 -0.14 -0.03 -0.30 -0.04 0.95 0.44 1jehB1 GLY 324 H -0.10 0.20 0.12 -0.55 8.43 8.11 1jehB1 GLY 324 HA2 -0.05 -0.05 0.33 -0.51 4.01 3.74 1jehB1 GLY 324 HA3 -0.04 -0.04 0.61 -0.51 4.01 4.03 1jehB1 ASP 325 H -0.01 -0.03 0.13 -0.55 8.40 7.93 1jehB1 ASP 325 HA 0.01 0.24 0.31 -0.75 4.63 4.43 1jehB1 ASP 325 HB2 0.01 -0.23 -0.08 -0.04 2.71 2.37 1jehB1 ASP 325 HB3 0.02 0.15 -0.29 -0.04 2.70 2.54 1jehB1 VAL 326 H -0.00 -0.11 -0.17 -0.55 8.24 7.41 1jehB1 VAL 326 HA 0.01 0.08 0.56 -0.75 4.13 4.03 1jehB1 VAL 326 HB 0.03 -0.09 0.10 -0.04 2.12 2.12 1jehB1 VAL 326 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 1jehB1 VAL 326 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 1jehB1 THR 327 H -0.04 0.11 -0.55 -0.55 8.28 7.25 1jehB1 THR 327 HA -0.26 0.09 0.62 -0.75 4.39 4.09 1jehB1 THR 327 HB -0.09 -0.10 -0.24 -0.04 4.32 3.84 1jehB1 THR 327 HG23 0.01 0.11 -0.16 -0.04 1.22 1.14 1jehB1 PHE 328 H -0.36 0.11 0.06 -0.55 8.34 7.59 1jehB1 PHE 328 HA -0.00 0.07 0.41 -0.75 4.62 4.35 1jehB1 PHE 328 HB2 -0.05 0.03 -0.03 -0.04 3.15 3.06 1jehB1 PHE 328 HB3 -0.06 -0.07 0.06 -0.04 3.06 2.95 1jehB1 PHE 328 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 1jehB1 PHE 328 HE2 -0.01 0.12 0.03 -0.04 7.38 7.49 1jehB1 PHE 328 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 1jehB1 GLY 329 H 0.13 0.03 0.11 -0.55 8.43 8.16 1jehB1 GLY 329 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1jehB1 GLY 329 HA3 0.09 0.20 0.77 -0.51 4.01 4.56 1jehB1 PRO 330 HA 0.05 0.05 0.54 -0.51 4.44 4.57 1jehB1 PRO 330 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.16 1jehB1 PRO 330 HB3 0.05 0.06 0.10 -0.04 2.02 2.20 1jehB1 PRO 330 HG2 0.06 -0.06 0.10 -0.04 2.03 2.08 1jehB1 PRO 330 HG3 0.08 0.14 0.08 -0.04 2.03 2.29 1jehB1 PRO 330 HD2 0.14 0.12 0.24 -0.04 3.68 4.14 1jehB1 PRO 330 HD3 0.07 0.15 0.15 -0.04 3.65 3.98 1jehB1 MET 331 H 0.03 0.14 0.10 -0.55 8.47 8.19 1jehB1 MET 331 HA -0.00 0.14 0.51 -0.75 4.52 4.42 1jehB1 MET 331 HB2 0.03 -0.06 0.21 -0.04 2.15 2.29 1jehB1 MET 331 HB3 0.01 -0.09 0.08 -0.04 2.03 2.00 1jehB1 MET 331 HG2 0.03 0.13 -0.05 -0.04 2.63 2.70 1jehB1 MET 331 HG3 0.04 0.02 0.07 -0.04 2.56 2.64 1jehB1 MET 331 HE3 0.03 0.03 -0.20 -0.04 2.10 1.92 1jehB1 LEU 332 H -0.08 0.60 0.07 -0.55 8.37 8.42 1jehB1 LEU 332 HA -0.10 0.15 0.90 -0.75 4.35 4.54 1jehB1 LEU 332 HB2 -0.40 0.02 0.02 -0.04 1.64 1.23 1jehB1 LEU 332 HB3 -0.68 -0.08 0.05 -0.04 1.64 0.89 1jehB1 LEU 332 HG -0.08 -0.09 -0.48 -0.04 1.64 0.95 1jehB1 LEU 332 HD13 -0.08 0.06 -0.02 -0.04 0.93 0.85 1jehB1 LEU 332 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 1jehB1 ALA 333 H -0.09 0.24 0.17 -0.55 8.40 8.17 1jehB1 ALA 333 HA -0.05 0.02 0.45 -0.75 4.34 4.00 1jehB1 ALA 333 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1jehB1 HIS 334 H -0.18 0.14 -0.07 -0.55 8.41 7.75 1jehB1 HIS 334 HA -0.03 0.12 0.48 -0.75 4.63 4.44 1jehB1 HIS 334 HB2 -0.03 0.13 0.00 -0.04 3.26 3.32 1jehB1 HIS 334 HB3 -0.02 0.04 0.06 -0.04 3.20 3.23 1jehB1 HIS 334 HD2 -0.05 0.08 -0.15 -0.04 6.97 6.81 1jehB1 HIS 334 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.56 1jehB1 LYS 335 H -0.46 0.04 -0.33 -0.55 8.42 7.11 1jehB1 LYS 335 HA -0.01 0.15 0.45 -0.75 4.32 4.15 1jehB1 LYS 335 HB2 -0.14 -0.02 0.07 -0.04 1.87 1.74 1jehB1 LYS 335 HB3 -0.09 0.11 0.12 -0.04 1.79 1.88 1jehB1 LYS 335 HG2 0.09 -0.07 -0.04 -0.04 1.46 1.40 1jehB1 LYS 335 HG3 0.12 0.02 0.03 -0.04 1.46 1.59 1jehB1 LYS 335 HD2 0.29 0.01 0.01 -0.04 1.69 1.96 1jehB1 LYS 335 HD3 0.09 0.08 0.04 -0.04 1.68 1.85 1jehB1 LYS 335 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1jehB1 LYS 335 HE3 0.07 -0.19 -0.31 -0.04 2.99 2.52 1jehB1 ALA 336 H -0.10 0.46 -0.12 -0.55 8.40 8.10 1jehB1 ALA 336 HA -0.06 0.04 0.41 -0.75 4.34 3.98 1jehB1 ALA 336 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 1jehB1 GLU 337 H -0.06 0.49 -0.18 -0.55 8.60 8.31 1jehB1 GLU 337 HA -0.13 0.07 0.21 -0.75 4.29 3.69 1jehB1 GLU 337 HB2 -0.03 0.06 0.13 -0.04 2.09 2.21 1jehB1 GLU 337 HB3 -0.07 0.05 -0.04 -0.04 1.99 1.89 1jehB1 GLU 337 HG2 -0.23 0.12 -0.03 -0.04 2.34 2.17 1jehB1 GLU 337 HG3 -0.09 0.04 0.01 -0.04 2.34 2.25 1jehB1 GLU 338 H -0.03 0.43 -0.30 -0.55 8.60 8.16 1jehB1 GLU 338 HA -0.01 0.06 0.42 -0.75 4.29 4.00 1jehB1 GLU 338 HB2 -0.02 0.12 0.19 -0.04 2.09 2.34 1jehB1 GLU 338 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.91 1jehB1 GLU 338 HG2 0.01 0.10 0.09 -0.04 2.34 2.50 1jehB1 GLU 338 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 1jehB1 GLU 339 H -0.04 0.47 -0.17 -0.55 8.60 8.31 1jehB1 GLU 339 HA -0.02 0.07 0.43 -0.75 4.29 4.01 1jehB1 GLU 339 HB2 -0.15 0.01 0.20 -0.04 2.09 2.11 1jehB1 GLU 339 HB3 -0.56 -0.03 0.08 -0.04 1.99 1.44 1jehB1 GLU 339 HG2 0.33 0.01 0.03 -0.04 2.34 2.68 1jehB1 GLU 339 HG3 0.09 0.20 0.06 -0.04 2.34 2.65 1jehB1 GLY 340 H -0.12 0.36 -0.31 -0.55 8.43 7.81 1jehB1 GLY 340 HA2 -0.15 -0.00 0.34 -0.51 4.01 3.69 1jehB1 GLY 340 HA3 -0.12 0.10 0.34 -0.51 4.01 3.82 1jehB1 ILE 341 H -0.05 0.50 -0.09 -0.55 8.25 8.06 1jehB1 ILE 341 HA -0.00 0.06 0.37 -0.75 4.18 3.85 1jehB1 ILE 341 HB 0.00 0.07 0.10 -0.04 1.89 2.02 1jehB1 ILE 341 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 1jehB1 ILE 341 HG13 -0.05 0.09 0.04 -0.04 1.21 1.25 1jehB1 ILE 341 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.85 1jehB1 ILE 341 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.70 1jehB1 ALA 342 H 0.04 0.43 -0.28 -0.55 8.40 8.05 1jehB1 ALA 342 HA 0.12 0.05 0.37 -0.75 4.34 4.13 1jehB1 ALA 342 HB3 0.32 0.01 -0.05 -0.04 1.41 1.65 1jehB1 ALA 343 H 0.00 0.53 -0.16 -0.55 8.40 8.23 1jehB1 ALA 343 HA 0.28 0.09 0.32 -0.75 4.34 4.27 1jehB1 ALA 343 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 1jehB1 VAL 344 H 0.03 0.26 -0.46 -0.55 8.24 7.52 1jehB1 VAL 344 HA 0.01 0.08 0.53 -0.75 4.13 4.01 1jehB1 VAL 344 HB 0.04 0.09 0.12 -0.04 2.12 2.32 1jehB1 VAL 344 HG13 0.12 -0.03 -0.23 -0.04 0.97 0.79 1jehB1 VAL 344 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1jehB1 GLU 345 H 0.08 0.53 -0.00 -0.55 8.60 8.66 1jehB1 GLU 345 HA 0.11 0.08 0.58 -0.75 4.29 4.31 1jehB1 GLU 345 HB2 0.08 0.06 0.16 -0.04 2.09 2.35 1jehB1 GLU 345 HB3 0.07 -0.03 0.12 -0.04 1.99 2.10 1jehB1 GLU 345 HG2 0.06 0.00 0.03 -0.04 2.34 2.40 1jehB1 GLU 345 HG3 0.06 0.11 0.08 -0.04 2.34 2.54 1jehB1 MET 346 H 0.10 0.42 -0.41 -0.55 8.47 8.04 1jehB1 MET 346 HA 0.07 -0.02 0.42 -0.75 4.52 4.23 1jehB1 MET 346 HB2 0.11 0.16 0.01 -0.04 2.15 2.39 1jehB1 MET 346 HB3 0.06 0.02 -0.17 -0.04 2.03 1.90 1jehB1 MET 346 HG2 0.02 -0.15 -0.34 -0.04 2.63 2.11 1jehB1 MET 346 HG3 0.10 0.06 -0.25 -0.04 2.56 2.43 1jehB1 MET 346 HE3 0.07 -0.05 -0.24 -0.04 2.10 1.84 1jehB1 LEU 347 H 0.09 0.30 -0.42 -0.55 8.37 7.80 1jehB1 LEU 347 HA 0.07 0.08 0.50 -0.75 4.35 4.25 1jehB1 LEU 347 HB2 0.12 0.13 0.06 -0.04 1.64 1.91 1jehB1 LEU 347 HB3 -0.04 -0.04 0.06 -0.04 1.64 1.58 1jehB1 LEU 347 HG -0.01 0.21 0.17 -0.04 1.64 1.97 1jehB1 LEU 347 HD13 -0.36 -0.03 -0.01 -0.04 0.93 0.48 1jehB1 LEU 347 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 1jehB1 LYS 348 H 0.17 0.14 -0.36 -0.55 8.42 7.81 1jehB1 LYS 348 HA 0.15 0.16 0.77 -0.75 4.32 4.64 1jehB1 LYS 348 HB2 0.11 0.01 0.20 -0.04 1.87 2.14 1jehB1 LYS 348 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 1jehB1 LYS 348 HG2 0.13 -0.01 -0.02 -0.04 1.46 1.52 1jehB1 LYS 348 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 1jehB1 LYS 348 HD2 -0.05 -0.05 0.06 -0.04 1.69 1.61 1jehB1 LYS 348 HD3 0.01 0.02 0.13 -0.04 1.68 1.80 1jehB1 LYS 348 HE2 -0.71 -0.02 0.05 -0.04 2.99 2.27 1jehB1 LYS 348 HE3 -0.33 0.13 0.11 -0.04 2.99 2.86 1jehB1 THR 349 H 0.08 0.37 0.11 -0.55 8.28 8.29 1jehB1 THR 349 HA 0.05 0.19 0.86 -0.75 4.39 4.74 1jehB1 THR 349 HB 0.05 -0.06 0.07 -0.04 4.32 4.34 1jehB1 THR 349 HG23 0.04 -0.01 -0.00 -0.04 1.22 1.21 1jehB1 GLY 350 H 0.07 0.25 0.13 -0.55 8.43 8.33 1jehB1 GLY 350 HA2 0.03 0.13 0.36 -0.51 4.01 4.02 1jehB1 GLY 350 HA3 0.05 0.13 0.79 -0.51 4.01 4.46 1jehB1 HIS 351 H 0.09 0.16 -0.03 -0.55 8.41 8.08 1jehB1 HIS 351 HA -0.03 0.14 0.75 -0.75 4.63 4.73 1jehB1 HIS 351 HB2 -0.03 0.03 -0.26 -0.04 3.26 2.96 1jehB1 HIS 351 HB3 -0.07 -0.03 -0.15 -0.04 3.20 2.90 1jehB1 HIS 351 HD2 -0.42 -0.10 -0.05 -0.04 6.97 6.36 1jehB1 HIS 351 HE1 -0.04 -0.03 0.00 -0.04 7.75 7.64 1jehB1 GLY 352 H 0.03 0.25 0.09 -0.55 8.43 8.26 1jehB1 GLY 352 HA2 0.08 0.02 0.38 -0.51 4.01 3.98 1jehB1 GLY 352 HA3 0.10 0.12 0.36 -0.51 4.01 4.08 1jehB1 HIS 353 H 0.13 0.26 0.14 -0.55 8.41 8.40 1jehB1 HIS 353 HA -0.01 0.19 0.77 -0.75 4.63 4.82 1jehB1 HIS 353 HB2 0.04 -0.02 -0.01 -0.04 3.26 3.23 1jehB1 HIS 353 HB3 0.02 0.01 -0.11 -0.04 3.20 3.08 1jehB1 HIS 353 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.90 1jehB1 HIS 353 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.71 1jehB1 VAL 354 H -0.02 0.25 0.14 -0.55 8.24 8.06 1jehB1 VAL 354 HA -0.08 0.16 0.79 -0.75 4.13 4.24 1jehB1 VAL 354 HB -0.49 0.00 0.06 -0.04 2.12 1.66 1jehB1 VAL 354 HG13 -0.37 -0.00 -0.19 -0.04 0.97 0.37 1jehB1 VAL 354 HG23 0.15 0.01 -0.23 -0.04 0.95 0.83 1jehB1 ASN 355 H -0.11 0.23 0.05 -0.55 8.53 8.15 1jehB1 ASN 355 HA -0.05 0.11 0.68 -0.75 4.76 4.74 1jehB1 ASN 355 HB2 -0.02 0.10 0.08 -0.04 2.88 2.99 1jehB1 ASN 355 HB3 -0.05 0.05 0.19 -0.04 2.79 2.94 1jehB1 ASN 355 HD21 -0.00 0.09 -0.12 -0.04 7.03 6.96 1jehB1 ASN 355 HD22 -0.02 0.07 -0.02 -0.04 7.74 7.72 1jehB1 TYR 356 H 0.06 0.33 0.16 -0.55 8.29 8.28 1jehB1 TYR 356 HA 0.03 0.11 0.40 -0.75 4.56 4.34 1jehB1 TYR 356 HB2 0.00 0.02 0.09 -0.04 3.06 3.13 1jehB1 TYR 356 HB3 0.02 -0.01 0.08 -0.04 2.98 3.04 1jehB1 TYR 356 HD2 0.01 -0.01 0.07 -0.04 7.15 7.18 1jehB1 TYR 356 HE2 0.03 0.02 0.03 -0.04 6.85 6.90 1jehB1 ASN 357 H 0.07 0.08 -0.29 -0.55 8.53 7.84 1jehB1 ASN 357 HA 0.07 0.13 0.59 -0.75 4.76 4.79 1jehB1 ASN 357 HB2 0.03 0.06 -0.03 -0.04 2.88 2.90 1jehB1 ASN 357 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 1jehB1 ASN 357 HD21 0.05 0.03 -0.03 -0.04 7.03 7.03 1jehB1 ASN 357 HD22 0.06 0.01 -0.03 -0.04 7.74 7.74 1jehB1 ASN 358 H 0.01 0.33 -0.60 -0.55 8.53 7.73 1jehB1 ASN 358 HA -0.01 0.11 0.75 -0.75 4.76 4.86 1jehB1 ASN 358 HB2 -0.02 -0.01 -0.19 -0.04 2.88 2.62 1jehB1 ASN 358 HB3 -0.04 0.05 0.14 -0.04 2.79 2.90 1jehB1 ASN 358 HD21 -0.08 -0.05 0.07 -0.04 7.03 6.93 1jehB1 ASN 358 HD22 -0.05 -0.03 -0.13 -0.04 7.74 7.48 1jehB1 ILE 359 H 0.01 0.24 -0.28 -0.55 8.25 7.67 1jehB1 ILE 359 HA 0.02 0.18 0.84 -0.75 4.18 4.47 1jehB1 ILE 359 HB 0.06 0.06 0.12 -0.04 1.89 2.09 1jehB1 ILE 359 HG12 0.04 -0.01 -0.03 -0.04 1.49 1.45 1jehB1 ILE 359 HG13 -0.00 0.09 -0.42 -0.04 1.21 0.83 1jehB1 ILE 359 HG23 0.13 -0.00 -0.07 -0.04 0.93 0.94 1jehB1 ILE 359 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.84 1jehB1 PRO 360 HA -0.25 0.39 0.59 -0.51 4.44 4.67 1jehB1 PRO 360 HB2 -0.26 -0.05 -0.13 -0.04 2.28 1.80 1jehB1 PRO 360 HB3 -0.19 0.04 -0.11 -0.04 2.02 1.72 1jehB1 PRO 360 HG2 -0.56 -0.07 -0.03 -0.04 2.03 1.33 1jehB1 PRO 360 HG3 -0.27 0.06 -0.07 -0.04 2.03 1.72 1jehB1 PRO 360 HD2 -0.09 0.13 0.15 -0.04 3.68 3.83 1jehB1 PRO 360 HD3 -0.11 0.17 -0.13 -0.04 3.65 3.54 1jehB1 SER 361 H -0.64 0.26 0.18 -0.55 8.46 7.72 1jehB1 SER 361 HA -0.30 0.06 0.71 -0.75 4.49 4.21 1jehB1 SER 361 HB2 -2.58 -0.05 0.17 -0.04 3.95 1.44 1jehB1 SER 361 HB3 -0.79 -0.06 0.01 -0.04 3.93 3.05 1jehB1 VAL 362 H -0.18 0.16 0.07 -0.55 8.24 7.74 1jehB1 VAL 362 HA -0.28 0.35 1.18 -0.75 4.13 4.61 1jehB1 VAL 362 HB -0.50 -0.05 0.05 -0.04 2.12 1.57 1jehB1 VAL 362 HG13 -0.74 0.02 -0.17 -0.04 0.97 0.05 1jehB1 VAL 362 HG23 -0.24 0.01 -0.12 -0.04 0.95 0.55 1jehB1 MET 363 H -0.01 0.57 0.24 -0.55 8.47 8.72 1jehB1 MET 363 HA 0.11 0.10 0.85 -0.75 4.52 4.82 1jehB1 MET 363 HB2 0.24 -0.00 0.06 -0.04 2.15 2.41 1jehB1 MET 363 HB3 0.17 -0.05 0.24 -0.04 2.03 2.36 1jehB1 MET 363 HG2 0.15 -0.08 -0.12 -0.04 2.63 2.54 1jehB1 MET 363 HG3 0.15 0.03 0.07 -0.04 2.56 2.77 1jehB1 MET 363 HE3 0.12 0.03 -0.09 -0.04 2.10 2.11 1jehB1 TYR 364 H 0.30 0.17 0.02 -0.55 8.29 8.23 1jehB1 TYR 364 HA 0.02 0.13 0.61 -0.75 4.56 4.57 1jehB1 TYR 364 HB2 0.03 -0.01 0.09 -0.04 3.06 3.14 1jehB1 TYR 364 HB3 0.02 0.07 0.17 -0.04 2.98 3.20 1jehB1 TYR 364 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1jehB1 TYR 364 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 1jehB1 SER 365 H 0.12 0.02 -0.63 -0.55 8.46 7.43 1jehB1 SER 365 HA 0.13 0.15 0.47 -0.75 4.49 4.48 1jehB1 SER 365 HB2 0.24 0.05 0.01 -0.04 3.95 4.21 1jehB1 SER 365 HB3 0.17 -0.08 -0.07 -0.04 3.93 3.91 1jehB1 HIS 366 H 0.14 0.25 -0.01 -0.55 8.41 8.24 1jehB1 HIS 366 HA -0.16 -0.02 0.67 -0.75 4.63 4.37 1jehB1 HIS 366 HB2 -0.39 0.02 -0.10 -0.04 3.26 2.75 1jehB1 HIS 366 HB3 -0.13 0.08 0.10 -0.04 3.20 3.20 1jehB1 HIS 366 HD2 0.02 0.07 -0.14 -0.04 6.97 6.87 1jehB1 HIS 366 HE1 -0.09 -0.10 0.07 -0.04 7.75 7.58 1jehB1 PRO 367 HA -0.84 -0.00 0.22 -0.51 4.44 3.30 1jehB1 PRO 367 HB2 -0.52 -0.05 -0.18 -0.04 2.28 1.49 1jehB1 PRO 367 HB3 -0.54 0.08 -0.07 -0.04 2.02 1.45 1jehB1 PRO 367 HG2 -1.71 -0.03 -0.10 -0.04 2.03 0.15 1jehB1 PRO 367 HG3 -0.75 -0.01 -0.15 -0.04 2.03 1.08 1jehB1 PRO 367 HD2 -0.81 0.17 0.32 -0.04 3.68 3.32 1jehB1 PRO 367 HD3 -0.38 0.09 0.09 -0.04 3.65 3.41 1jehB1 GLU 368 H -0.38 0.07 0.09 -0.55 8.60 7.84 1jehB1 GLU 368 HA -0.06 0.17 0.58 -0.75 4.29 4.23 1jehB1 GLU 368 HB2 -0.17 -0.18 0.19 -0.04 2.09 1.89 1jehB1 GLU 368 HB3 -0.16 0.01 0.03 -0.04 1.99 1.83 1jehB1 GLU 368 HG2 -0.04 0.15 0.07 -0.04 2.34 2.48 1jehB1 GLU 368 HG3 -0.09 0.00 0.14 -0.04 2.34 2.36 1jehB1 VAL 369 H 0.04 0.38 0.39 -0.55 8.24 8.51 1jehB1 VAL 369 HA 0.08 0.26 1.01 -0.75 4.13 4.73 1jehB1 VAL 369 HB 0.28 -0.14 0.17 -0.04 2.12 2.39 1jehB1 VAL 369 HG13 0.24 -0.01 -0.02 -0.04 0.97 1.14 1jehB1 VAL 369 HG23 0.28 0.03 -0.06 -0.04 0.95 1.17 1jehB1 ALA 370 H 0.24 0.49 0.24 -0.55 8.40 8.82 1jehB1 ALA 370 HA -0.01 0.31 0.71 -0.75 4.34 4.59 1jehB1 ALA 370 HB3 -0.08 -0.01 -0.20 -0.04 1.41 1.08 1jehB1 TRP 371 H -0.38 0.38 0.30 -0.55 7.97 7.73 1jehB1 TRP 371 HA -0.14 0.26 1.06 -0.75 4.62 5.05 1jehB1 TRP 371 HB2 -0.34 0.14 0.06 -0.04 3.23 3.05 1jehB1 TRP 371 HB3 0.01 -0.13 -0.05 -0.04 3.23 3.03 1jehB1 TRP 371 HD1 0.04 0.14 -0.17 -0.04 7.22 7.18 1jehB1 TRP 371 HE1 0.06 0.19 -0.09 -0.04 10.20 10.32 1jehB1 TRP 371 HE3 0.02 -0.16 -0.16 -0.04 7.59 7.25 1jehB1 TRP 371 HZ2 0.05 -0.02 -0.20 -0.04 7.44 7.23 1jehB1 TRP 371 HZ3 0.02 -0.06 -0.17 -0.04 7.13 6.88 1jehB1 TRP 371 HH2 0.04 -0.04 -0.12 -0.04 7.19 7.03 1jehB1 VAL 372 H -0.05 0.53 0.33 -0.55 8.24 8.50 1jehB1 VAL 372 HA -0.06 0.21 0.68 -0.75 4.13 4.19 1jehB1 VAL 372 HB -0.09 -0.09 -0.24 -0.04 2.12 1.66 1jehB1 VAL 372 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1jehB1 VAL 372 HG23 -0.04 0.03 -0.25 -0.04 0.95 0.66 1jehB1 GLY 373 H 0.03 0.15 0.11 -0.55 8.43 8.17 1jehB1 GLY 373 HA2 0.05 0.20 0.47 -0.51 4.01 4.23 1jehB1 GLY 373 HA3 0.05 0.16 0.72 -0.51 4.01 4.43 1jehB1 LYS 374 H 0.07 0.64 0.30 -0.55 8.42 8.88 1jehB1 LYS 374 HA 0.10 -0.02 0.45 -0.75 4.32 4.09 1jehB1 LYS 374 HB2 0.02 -0.02 -0.10 -0.04 1.87 1.72 1jehB1 LYS 374 HB3 -0.00 -0.03 -0.08 -0.04 1.79 1.63 1jehB1 LYS 374 HG2 0.04 0.16 0.14 -0.04 1.46 1.76 1jehB1 LYS 374 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 1jehB1 LYS 374 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.62 1jehB1 LYS 374 HD3 0.05 -0.04 -0.06 -0.04 1.68 1.59 1jehB1 LYS 374 HE2 0.03 0.03 0.03 -0.04 2.99 3.05 1jehB1 LYS 374 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1jehB1 THR 375 H 0.09 0.10 0.15 -0.55 8.28 8.07 1jehB1 THR 375 HA -0.00 0.10 0.51 -0.75 4.39 4.24 1jehB1 THR 375 HB 0.03 0.02 0.11 -0.04 4.32 4.43 1jehB1 THR 375 HG23 -0.09 -0.10 0.05 -0.04 1.22 1.05 1jehB1 GLU 376 H -0.20 0.06 0.16 -0.55 8.60 8.07 1jehB1 GLU 376 HA -0.42 0.23 0.47 -0.75 4.29 3.81 1jehB1 GLU 376 HB2 -0.07 -0.20 0.17 -0.04 2.09 1.95 1jehB1 GLU 376 HB3 0.05 0.12 -0.02 -0.04 1.99 2.11 1jehB1 GLU 376 HG2 0.13 0.14 -0.01 -0.04 2.34 2.56 1jehB1 GLU 376 HG3 -0.09 -0.06 0.04 -0.04 2.34 2.20 1jehB1 GLU 377 H -0.08 -0.00 -0.03 -0.55 8.60 7.94 1jehB1 GLU 377 HA -0.02 0.15 0.42 -0.75 4.29 4.09 1jehB1 GLU 377 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 1jehB1 GLU 377 HB3 -0.02 0.12 -0.04 -0.04 1.99 2.01 1jehB1 GLU 377 HG2 -0.03 0.09 0.01 -0.04 2.34 2.37 1jehB1 GLU 377 HG3 -0.02 0.10 0.03 -0.04 2.34 2.42 1jehB1 GLN 378 H -0.05 -0.02 -0.34 -0.55 8.47 7.52 1jehB1 GLN 378 HA -0.01 0.11 0.42 -0.75 4.36 4.12 1jehB1 GLN 378 HB2 -0.01 0.06 0.05 -0.04 2.15 2.21 1jehB1 GLN 378 HB3 0.00 0.09 0.01 -0.04 2.02 2.07 1jehB1 GLN 378 HG2 0.02 0.08 0.01 -0.04 2.40 2.48 1jehB1 GLN 378 HG3 0.02 -0.11 0.02 -0.04 2.39 2.28 1jehB1 GLN 378 HE21 0.07 0.09 -0.04 -0.04 6.97 7.06 1jehB1 GLN 378 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 1jehB1 LEU 379 H -0.16 0.26 -0.51 -0.55 8.37 7.42 1jehB1 LEU 379 HA -0.07 0.07 0.58 -0.75 4.35 4.18 1jehB1 LEU 379 HB2 -0.65 0.11 0.11 -0.04 1.64 1.17 1jehB1 LEU 379 HB3 -0.38 0.06 -0.05 -0.04 1.64 1.23 1jehB1 LEU 379 HG -0.19 0.09 -0.18 -0.04 1.64 1.32 1jehB1 LEU 379 HD13 -0.49 -0.03 -0.22 -0.04 0.93 0.14 1jehB1 LEU 379 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.65 1jehB1 LYS 380 H -0.03 0.29 -0.06 -0.55 8.42 8.05 1jehB1 LYS 380 HA 0.10 0.14 0.55 -0.75 4.32 4.36 1jehB1 LYS 380 HB2 0.03 -0.00 0.16 -0.04 1.87 2.02 1jehB1 LYS 380 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 1jehB1 LYS 380 HG2 0.21 0.04 0.03 -0.04 1.46 1.70 1jehB1 LYS 380 HG3 0.16 0.12 0.03 -0.04 1.46 1.73 1jehB1 LYS 380 HD2 0.05 -0.09 -0.04 -0.04 1.69 1.58 1jehB1 LYS 380 HD3 0.06 0.03 -0.00 -0.04 1.68 1.72 1jehB1 LYS 380 HE2 0.11 0.05 -0.01 -0.04 2.99 3.10 1jehB1 LYS 380 HE3 0.16 -0.08 -0.05 -0.04 2.99 2.98 1jehB1 GLU 381 H 0.00 0.36 -0.15 -0.55 8.60 8.26 1jehB1 GLU 381 HA 0.01 0.09 0.44 -0.75 4.29 4.07 1jehB1 GLU 381 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 1jehB1 GLU 381 HB3 0.00 0.00 -0.02 -0.04 1.99 1.94 1jehB1 GLU 381 HG2 0.01 0.00 0.02 -0.04 2.34 2.32 1jehB1 GLU 381 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1jehB1 ALA 382 H 0.00 0.28 -0.25 -0.55 8.40 7.89 1jehB1 ALA 382 HA 0.01 0.09 0.43 -0.75 4.34 4.11 1jehB1 ALA 382 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1jehB1 GLY 383 H 0.03 0.20 -0.76 -0.55 8.43 7.35 1jehB1 GLY 383 HA2 0.04 0.06 0.22 -0.51 4.01 3.82 1jehB1 GLY 383 HA3 0.03 0.05 0.43 -0.51 4.01 4.01 1jehB1 ILE 384 H 0.05 0.42 -0.05 -0.55 8.25 8.12 1jehB1 ILE 384 HA 0.06 0.07 0.73 -0.75 4.18 4.29 1jehB1 ILE 384 HB 0.04 -0.02 0.07 -0.04 1.89 1.93 1jehB1 ILE 384 HG12 0.02 -0.02 -0.21 -0.04 1.49 1.24 1jehB1 ILE 384 HG13 0.02 -0.05 -0.05 -0.04 1.21 1.09 1jehB1 ILE 384 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 1jehB1 ILE 384 HD13 0.03 0.02 -0.12 -0.04 0.88 0.78 1jehB1 ASP 385 H 0.07 0.14 0.19 -0.55 8.40 8.26 1jehB1 ASP 385 HA 0.09 0.13 0.67 -0.75 4.63 4.76 1jehB1 ASP 385 HB2 0.03 0.09 0.11 -0.04 2.71 2.90 1jehB1 ASP 385 HB3 0.04 -0.12 0.19 -0.04 2.70 2.77 1jehB1 TYR 386 H -0.08 0.27 0.18 -0.55 8.29 8.12 1jehB1 TYR 386 HA 0.02 -0.01 0.96 -0.75 4.56 4.78 1jehB1 TYR 386 HB2 0.03 0.17 -0.05 -0.04 3.06 3.17 1jehB1 TYR 386 HB3 0.02 -0.04 -0.37 -0.04 2.98 2.56 1jehB1 TYR 386 HD2 0.01 0.19 -0.18 -0.04 7.15 7.13 1jehB1 TYR 386 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.70 1jehB1 LYS 387 H 0.10 0.48 0.10 -0.55 8.42 8.55 1jehB1 LYS 387 HA -0.08 0.11 0.94 -0.75 4.32 4.54 1jehB1 LYS 387 HB2 0.05 -0.02 -0.00 -0.04 1.87 1.85 1jehB1 LYS 387 HB3 0.02 0.25 0.05 -0.04 1.79 2.06 1jehB1 LYS 387 HG2 -0.04 0.00 0.02 -0.04 1.46 1.40 1jehB1 LYS 387 HG3 -0.00 -0.17 -0.15 -0.04 1.46 1.09 1jehB1 LYS 387 HD2 0.01 0.16 0.06 -0.04 1.69 1.87 1jehB1 LYS 387 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1jehB1 LYS 387 HE2 0.03 -0.08 0.09 -0.04 2.99 2.99 1jehB1 LYS 387 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1jehB1 ILE 388 H -0.03 0.19 0.20 -0.55 8.25 8.06 1jehB1 ILE 388 HA 0.10 0.19 0.95 -0.75 4.18 4.67 1jehB1 ILE 388 HB -0.02 0.03 0.10 -0.04 1.89 1.96 1jehB1 ILE 388 HG12 0.23 -0.03 -0.13 -0.04 1.49 1.51 1jehB1 ILE 388 HG13 -0.06 0.02 -0.16 -0.04 1.21 0.97 1jehB1 ILE 388 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.72 1jehB1 ILE 388 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1jehB1 GLY 389 H 0.06 0.56 0.29 -0.55 8.43 8.79 1jehB1 GLY 389 HA2 0.02 0.20 0.67 -0.51 4.01 4.39 1jehB1 GLY 389 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 1jehB1 LYS 390 H 0.03 0.30 0.16 -0.55 8.42 8.35 1jehB1 LYS 390 HA 0.09 0.42 1.14 -0.75 4.32 5.22 1jehB1 LYS 390 HB2 -0.03 -0.04 -0.25 -0.04 1.87 1.51 1jehB1 LYS 390 HB3 -0.04 0.03 0.05 -0.04 1.79 1.78 1jehB1 LYS 390 HG2 -0.10 -0.02 -0.16 -0.04 1.46 1.14 1jehB1 LYS 390 HG3 -0.10 -0.00 -0.06 -0.04 1.46 1.26 1jehB1 LYS 390 HD2 -0.30 -0.05 -0.10 -0.04 1.69 1.20 1jehB1 LYS 390 HD3 -0.18 0.04 -0.07 -0.04 1.68 1.42 1jehB1 LYS 390 HE2 -0.35 0.03 -0.09 -0.04 2.99 2.54 1jehB1 LYS 390 HE3 -1.26 -0.06 -0.11 -0.04 2.99 1.52 1jehB1 PHE 391 H 0.17 0.42 0.31 -0.55 8.34 8.69 1jehB1 PHE 391 HA -0.03 0.21 0.79 -0.75 4.62 4.83 1jehB1 PHE 391 HB2 -0.05 0.02 -0.34 -0.04 3.15 2.73 1jehB1 PHE 391 HB3 -0.11 0.05 0.12 -0.04 3.06 3.08 1jehB1 PHE 391 HD2 -0.14 -0.03 -0.12 -0.04 7.28 6.95 1jehB1 PHE 391 HE2 -0.03 -0.14 -0.23 -0.04 7.38 6.94 1jehB1 PHE 391 HZ -0.03 0.19 -0.25 -0.04 7.32 7.19 1jehB1 PRO 392 HA -0.02 0.16 0.86 -0.51 4.44 4.93 1jehB1 PRO 392 HB2 -0.10 -0.09 0.17 -0.04 2.28 2.22 1jehB1 PRO 392 HB3 -0.05 0.07 0.17 -0.04 2.02 2.17 1jehB1 PRO 392 HG2 -0.47 -0.06 0.11 -0.04 2.03 1.57 1jehB1 PRO 392 HG3 -0.20 0.13 0.08 -0.04 2.03 2.00 1jehB1 PRO 392 HD2 -0.55 0.14 0.22 -0.04 3.68 3.45 1jehB1 PRO 392 HD3 -0.17 0.17 0.06 -0.04 3.65 3.66 1jehB1 PHE 393 H 0.17 0.65 0.13 -0.55 8.34 8.74 1jehB1 PHE 393 HA 0.05 0.02 0.66 -0.75 4.62 4.59 1jehB1 PHE 393 HB2 -0.01 0.16 -0.32 -0.04 3.15 2.94 1jehB1 PHE 393 HB3 0.00 -0.00 -0.00 -0.04 3.06 3.02 1jehB1 PHE 393 HD2 0.03 -0.07 -0.16 -0.04 7.28 7.03 1jehB1 PHE 393 HE2 0.04 0.06 -0.09 -0.04 7.38 7.35 1jehB1 PHE 393 HZ 0.06 -0.08 -0.18 -0.04 7.32 7.08 1jehB1 ALA 394 H -0.00 0.07 -0.17 -0.55 8.40 7.75 1jehB1 ALA 394 HA 0.04 0.10 0.57 -0.75 4.34 4.29 1jehB1 ALA 394 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1jehB1 ALA 395 H -0.23 0.13 -0.33 -0.55 8.40 7.41 1jehB1 ALA 395 HA -0.02 0.20 0.68 -0.75 4.34 4.44 1jehB1 ALA 395 HB3 -0.40 0.05 0.04 -0.04 1.41 1.06 1jehB1 ASN 396 H 0.03 0.14 -0.49 -0.55 8.53 7.67 1jehB1 ASN 396 HA 0.22 0.07 0.64 -0.75 4.76 4.93 1jehB1 ASN 396 HB2 0.23 0.08 0.08 -0.04 2.88 3.22 1jehB1 ASN 396 HB3 0.27 0.11 0.10 -0.04 2.79 3.23 1jehB1 ASN 396 HD21 0.10 0.09 0.16 -0.04 7.03 7.33 1jehB1 ASN 396 HD22 0.13 0.06 -0.04 -0.04 7.74 7.85 1jehB1 SER 397 H 0.03 0.13 0.14 -0.55 8.46 8.22 1jehB1 SER 397 HA 0.03 0.18 0.29 -0.75 4.49 4.24 1jehB1 SER 397 HB2 -0.08 -0.15 0.21 -0.04 3.95 3.89 1jehB1 SER 397 HB3 -0.07 0.07 0.04 -0.04 3.93 3.93 1jehB1 ARG 398 H 0.01 0.10 -0.17 -0.55 8.46 7.84 1jehB1 ARG 398 HA -0.01 0.16 0.20 -0.75 4.34 3.93 1jehB1 ARG 398 HB2 -0.01 -0.15 -0.50 -0.04 1.90 1.21 1jehB1 ARG 398 HB3 0.04 -0.03 -0.30 -0.04 1.80 1.47 1jehB1 ARG 398 HG2 -0.01 0.02 0.02 -0.04 1.67 1.67 1jehB1 ARG 398 HG3 -0.03 0.22 -0.10 -0.04 1.67 1.72 1jehB1 ARG 398 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.07 1jehB1 ARG 398 HD3 0.00 0.07 -0.02 -0.04 3.22 3.22 1jehB1 ALA 399 H 0.11 0.04 -0.50 -0.55 8.40 7.50 1jehB1 ALA 399 HA 0.05 0.08 0.41 -0.75 4.34 4.13 1jehB1 ALA 399 HB3 0.18 0.10 0.05 -0.04 1.41 1.69 1jehB1 LYS 400 H 0.07 0.54 -0.12 -0.55 8.42 8.35 1jehB1 LYS 400 HA 0.04 -0.03 0.38 -0.75 4.32 3.95 1jehB1 LYS 400 HB2 0.05 0.14 0.06 -0.04 1.87 2.07 1jehB1 LYS 400 HB3 0.04 0.07 0.10 -0.04 1.79 1.96 1jehB1 LYS 400 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 1jehB1 LYS 400 HG3 0.03 -0.02 -0.07 -0.04 1.46 1.35 1jehB1 LYS 400 HD2 0.03 0.09 0.08 -0.04 1.69 1.84 1jehB1 LYS 400 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1jehB1 LYS 400 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1jehB1 LYS 400 HE3 0.02 -0.07 0.08 -0.04 2.99 2.98 1jehB1 THR 401 H 0.02 0.35 -0.25 -0.55 8.28 7.86 1jehB1 THR 401 HA 0.01 0.07 0.41 -0.75 4.39 4.13 1jehB1 THR 401 HB 0.00 -0.00 0.06 -0.04 4.32 4.33 1jehB1 THR 401 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1jehB1 ASN 402 H 0.02 0.29 -0.39 -0.55 8.53 7.90 1jehB1 ASN 402 HA 0.01 0.16 0.70 -0.75 4.76 4.87 1jehB1 ASN 402 HB2 0.02 0.03 0.09 -0.04 2.88 2.98 1jehB1 ASN 402 HB3 0.02 -0.05 0.09 -0.04 2.79 2.81 1jehB1 ASN 402 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.84 1jehB1 ASN 402 HD22 0.01 0.06 -0.40 -0.04 7.74 7.36 1jehB1 GLN 403 H 0.02 0.27 -0.51 -0.55 8.47 7.70 1jehB1 GLN 403 HA 0.02 -0.00 0.28 -0.75 4.36 3.90 1jehB1 GLN 403 HB2 0.00 0.17 0.01 -0.04 2.15 2.28 1jehB1 GLN 403 HB3 0.00 -0.08 0.18 -0.04 2.02 2.09 1jehB1 GLN 403 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1jehB1 GLN 403 HG3 0.00 0.08 -0.23 -0.04 2.39 2.20 1jehB1 GLN 403 HE21 -0.01 0.07 -0.07 -0.04 6.97 6.93 1jehB1 GLN 403 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.63 1jehB1 ASP 404 H 0.03 0.54 -0.18 -0.55 8.40 8.24 1jehB1 ASP 404 HA 0.03 0.06 0.64 -0.75 4.63 4.61 1jehB1 ASP 404 HB2 0.05 0.24 -0.44 -0.04 2.71 2.51 1jehB1 ASP 404 HB3 0.02 -0.06 0.09 -0.04 2.70 2.71 1jehB1 THR 405 H 0.02 0.22 -0.10 -0.55 8.28 7.87 1jehB1 THR 405 HA 0.08 0.20 0.42 -0.75 4.39 4.33 1jehB1 THR 405 HB 0.05 -0.10 -0.02 -0.04 4.32 4.22 1jehB1 THR 405 HG23 0.04 0.04 -0.18 -0.04 1.22 1.09 1jehB1 GLU 406 H -0.05 0.10 -0.28 -0.55 8.60 7.83 1jehB1 GLU 406 HA 0.01 0.05 0.50 -0.75 4.29 4.09 1jehB1 GLU 406 HB2 -0.05 0.03 0.05 -0.04 2.09 2.08 1jehB1 GLU 406 HB3 -0.21 -0.03 0.05 -0.04 1.99 1.76 1jehB1 GLU 406 HG2 -0.20 0.07 -0.00 -0.04 2.34 2.17 1jehB1 GLU 406 HG3 -0.16 -0.05 -0.10 -0.04 2.34 2.00 1jehB1 GLY 407 H 0.08 0.14 0.21 -0.55 8.43 8.31 1jehB1 GLY 407 HA2 0.01 -0.05 0.23 -0.51 4.01 3.70 1jehB1 GLY 407 HA3 0.00 0.32 0.60 -0.51 4.01 4.41 1jehB1 PHE 408 H -0.21 0.33 0.37 -0.55 8.34 8.28 1jehB1 PHE 408 HA -0.01 0.08 0.72 -0.75 4.62 4.66 1jehB1 PHE 408 HB2 0.02 -0.00 -0.05 -0.04 3.15 3.08 1jehB1 PHE 408 HB3 0.02 0.05 -0.11 -0.04 3.06 2.97 1jehB1 PHE 408 HD2 0.07 0.04 -0.36 -0.04 7.28 6.99 1jehB1 PHE 408 HE2 0.06 0.00 -0.12 -0.04 7.38 7.28 1jehB1 PHE 408 HZ 0.03 -0.11 -0.30 -0.04 7.32 6.90 1jehB1 VAL 409 H 0.21 0.42 0.28 -0.55 8.24 8.60 1jehB1 VAL 409 HA 0.23 0.13 0.97 -0.75 4.13 4.70 1jehB1 VAL 409 HB 0.10 0.04 0.13 -0.04 2.12 2.35 1jehB1 VAL 409 HG13 0.25 -0.03 -0.13 -0.04 0.97 1.03 1jehB1 VAL 409 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.54 1jehB1 LYS 410 H 0.30 0.39 0.14 -0.55 8.42 8.69 1jehB1 LYS 410 HA 0.17 0.50 1.22 -0.75 4.32 5.45 1jehB1 LYS 410 HB2 0.40 -0.04 -0.16 -0.04 1.87 2.02 1jehB1 LYS 410 HB3 0.36 -0.10 0.19 -0.04 1.79 2.19 1jehB1 LYS 410 HG2 0.14 -0.04 -0.26 -0.04 1.46 1.26 1jehB1 LYS 410 HG3 0.08 0.18 -0.10 -0.04 1.46 1.58 1jehB1 LYS 410 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.57 1jehB1 LYS 410 HD3 -0.09 0.02 -0.10 -0.04 1.68 1.47 1jehB1 LYS 410 HE2 -0.00 -0.11 -0.05 -0.04 2.99 2.78 1jehB1 LYS 410 HE3 0.18 0.00 -0.04 -0.04 2.99 3.09 1jehB1 ILE 411 H 0.08 0.50 0.17 -0.55 8.25 8.45 1jehB1 ILE 411 HA 0.12 0.13 0.92 -0.75 4.18 4.59 1jehB1 ILE 411 HB -0.02 0.10 0.01 -0.04 1.89 1.94 1jehB1 ILE 411 HG12 -0.29 0.01 -0.08 -0.04 1.49 1.09 1jehB1 ILE 411 HG13 -0.03 0.02 -0.00 -0.04 1.21 1.16 1jehB1 ILE 411 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 1jehB1 ILE 411 HD13 -0.27 -0.06 -0.23 -0.04 0.88 0.27 1jehB1 LEU 412 H 0.14 0.66 0.28 -0.55 8.37 8.90 1jehB1 LEU 412 HA 0.17 0.25 0.89 -0.75 4.35 4.90 1jehB1 LEU 412 HB2 0.16 0.01 0.09 -0.04 1.64 1.86 1jehB1 LEU 412 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.62 1jehB1 LEU 412 HG 0.06 0.03 -0.12 -0.04 1.64 1.58 1jehB1 LEU 412 HD13 0.14 0.02 -0.23 -0.04 0.93 0.82 1jehB1 LEU 412 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.63 1jehB1 ILE 413 H 0.13 0.71 0.24 -0.55 8.25 8.78 1jehB1 ILE 413 HA 0.07 0.11 1.06 -0.75 4.18 4.67 1jehB1 ILE 413 HB 0.06 -0.00 -0.20 -0.04 1.89 1.71 1jehB1 ILE 413 HG12 0.08 0.02 -0.13 -0.04 1.49 1.42 1jehB1 ILE 413 HG13 0.08 -0.13 -0.12 -0.04 1.21 1.00 1jehB1 ILE 413 HG23 0.04 -0.06 -0.32 -0.04 0.93 0.55 1jehB1 ILE 413 HD13 0.09 0.04 -0.20 -0.04 0.88 0.77 1jehB1 ASP 414 H 0.06 0.41 0.14 -0.55 8.40 8.46 1jehB1 ASP 414 HA 0.11 0.22 0.71 -0.75 4.63 4.92 1jehB1 ASP 414 HB2 0.06 0.12 0.13 -0.04 2.71 2.98 1jehB1 ASP 414 HB3 0.05 -0.23 0.15 -0.04 2.70 2.63 1jehB1 SER 415 H 0.07 0.59 0.21 -0.55 8.46 8.79 1jehB1 SER 415 HA 0.04 0.17 0.53 -0.75 4.49 4.47 1jehB1 SER 415 HB2 0.03 -0.03 0.01 -0.04 3.95 3.91 1jehB1 SER 415 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1jehB1 LYS 416 H 0.04 0.02 -0.01 -0.55 8.42 7.91 1jehB1 LYS 416 HA 0.02 0.21 0.54 -0.75 4.32 4.34 1jehB1 LYS 416 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 1jehB1 LYS 416 HB3 0.03 -0.06 0.14 -0.04 1.79 1.85 1jehB1 LYS 416 HG2 0.02 0.03 -0.10 -0.04 1.46 1.37 1jehB1 LYS 416 HG3 0.02 0.04 0.05 -0.04 1.46 1.52 1jehB1 LYS 416 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1jehB1 LYS 416 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1jehB1 LYS 416 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1jehB1 LYS 416 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1jehB1 THR 417 H 0.03 -0.03 0.00 -0.55 8.28 7.74 1jehB1 THR 417 HA 0.02 0.27 0.66 -0.75 4.39 4.59 1jehB1 THR 417 HB 0.02 0.07 0.11 -0.04 4.32 4.48 1jehB1 THR 417 HG23 0.02 0.01 -0.01 -0.04 1.22 1.21 1jehB1 GLU 418 H 0.04 0.11 -0.37 -0.55 8.60 7.83 1jehB1 GLU 418 HA 0.05 0.35 0.28 -0.75 4.29 4.21 1jehB1 GLU 418 HB2 0.01 0.17 -0.11 -0.04 2.09 2.12 1jehB1 GLU 418 HB3 0.01 -0.22 0.20 -0.04 1.99 1.95 1jehB1 GLU 418 HG2 0.06 0.11 -0.01 -0.04 2.34 2.46 1jehB1 GLU 418 HG3 0.04 0.10 -0.27 -0.04 2.34 2.17 1jehB1 ARG 419 H 0.03 -0.04 -0.48 -0.55 8.46 7.42 1jehB1 ARG 419 HA 0.01 0.08 0.45 -0.75 4.34 4.13 1jehB1 ARG 419 HB2 0.03 0.16 -0.16 -0.04 1.90 1.89 1jehB1 ARG 419 HB3 0.02 0.08 -0.07 -0.04 1.80 1.79 1jehB1 ARG 419 HG2 0.03 -0.16 -0.06 -0.04 1.67 1.44 1jehB1 ARG 419 HG3 0.04 -0.04 -0.43 -0.04 1.67 1.20 1jehB1 ARG 419 HD2 0.03 0.10 -0.09 -0.04 3.22 3.22 1jehB1 ARG 419 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 1jehB1 ILE 420 H 0.03 0.61 0.14 -0.55 8.25 8.48 1jehB1 ILE 420 HA 0.05 0.07 0.61 -0.75 4.18 4.16 1jehB1 ILE 420 HB 0.05 0.02 0.04 -0.04 1.89 1.96 1jehB1 ILE 420 HG12 0.01 -0.03 -0.16 -0.04 1.49 1.26 1jehB1 ILE 420 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.03 1jehB1 ILE 420 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 1jehB1 ILE 420 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.63 1jehB1 LEU 421 H 0.06 0.44 0.48 -0.55 8.37 8.81 1jehB1 LEU 421 HA 0.04 0.09 0.64 -0.75 4.35 4.36 1jehB1 LEU 421 HB2 0.04 0.06 -0.05 -0.04 1.64 1.65 1jehB1 LEU 421 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 1jehB1 LEU 421 HG 0.06 0.05 -0.02 -0.04 1.64 1.68 1jehB1 LEU 421 HD13 0.06 -0.01 -0.28 -0.04 0.93 0.65 1jehB1 LEU 421 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1jehB1 GLY 422 H 0.08 0.52 0.30 -0.55 8.43 8.79 1jehB1 GLY 422 HA2 0.06 0.17 0.66 -0.51 4.01 4.39 1jehB1 GLY 422 HA3 0.15 0.27 0.33 -0.51 4.01 4.25 1jehB1 ALA 423 H -0.11 0.65 0.28 -0.55 8.40 8.68 1jehB1 ALA 423 HA 0.18 0.21 0.83 -0.75 4.34 4.80 1jehB1 ALA 423 HB3 0.19 -0.01 -0.02 -0.04 1.41 1.53 1jehB1 HIS 424 H 0.30 0.53 0.20 -0.55 8.41 8.89 1jehB1 HIS 424 HA 0.24 0.18 1.01 -0.75 4.63 5.31 1jehB1 HIS 424 HB2 0.19 0.03 0.18 -0.04 3.26 3.62 1jehB1 HIS 424 HB3 0.11 -0.08 0.02 -0.04 3.20 3.20 1jehB1 HIS 424 HD2 -0.11 -0.10 -0.00 -0.04 6.97 6.71 1jehB1 HIS 424 HE1 0.07 0.46 -0.19 -0.04 7.75 8.04 1jehB1 ILE 425 H 0.18 0.71 0.29 -0.55 8.25 8.89 1jehB1 ILE 425 HA 0.11 0.25 1.14 -0.75 4.18 4.93 1jehB1 ILE 425 HB 0.09 0.02 0.13 -0.04 1.89 2.09 1jehB1 ILE 425 HG12 0.28 -0.02 -0.19 -0.04 1.49 1.52 1jehB1 ILE 425 HG13 0.18 -0.05 -0.22 -0.04 1.21 1.08 1jehB1 ILE 425 HG23 0.23 0.01 -0.18 -0.04 0.93 0.94 1jehB1 ILE 425 HD13 0.10 0.00 -0.22 -0.04 0.88 0.72 1jehB1 ILE 426 H -0.27 0.51 0.35 -0.55 8.25 8.28 1jehB1 ILE 426 HA -0.10 0.23 0.93 -0.75 4.18 4.49 1jehB1 ILE 426 HB -0.65 -0.18 0.19 -0.04 1.89 1.22 1jehB1 ILE 426 HG12 -0.04 0.02 -0.00 -0.04 1.49 1.43 1jehB1 ILE 426 HG13 -0.38 -0.09 -0.16 -0.04 1.21 0.54 1jehB1 ILE 426 HG23 -0.12 0.04 -0.17 -0.04 0.93 0.63 1jehB1 ILE 426 HD13 -0.07 0.01 -0.06 -0.04 0.88 0.72 1jehB1 GLY 427 H -0.26 0.61 0.12 -0.55 8.43 8.35 1jehB1 GLY 427 HA2 -0.46 0.41 0.42 -0.51 4.01 3.87 1jehB1 GLY 427 HA3 -0.77 0.10 0.57 -0.51 4.01 3.41 1jehB1 PRO 428 HA -0.37 -0.04 0.72 -0.51 4.44 4.23 1jehB1 PRO 428 HB2 -0.12 0.02 0.01 -0.04 2.28 2.14 1jehB1 PRO 428 HB3 -0.13 0.09 0.15 -0.04 2.02 2.09 1jehB1 PRO 428 HG2 -0.56 -0.08 0.11 -0.04 2.03 1.46 1jehB1 PRO 428 HG3 -0.24 0.33 0.14 -0.04 2.03 2.22 1jehB1 PRO 428 HD2 -0.78 0.23 0.26 -0.04 3.68 3.35 1jehB1 PRO 428 HD3 -0.42 0.13 0.13 -0.04 3.65 3.45 1jehB1 ASN 429 H -0.10 0.19 0.18 -0.55 8.53 8.26 1jehB1 ASN 429 HA -0.04 0.02 0.32 -0.75 4.76 4.30 1jehB1 ASN 429 HB2 -0.01 0.02 0.08 -0.04 2.88 2.92 1jehB1 ASN 429 HB3 -0.04 0.04 -0.35 -0.04 2.79 2.40 1jehB1 ASN 429 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 1jehB1 ASN 429 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.70 1jehB1 ALA 430 H -0.16 0.42 -0.52 -0.55 8.40 7.59 1jehB1 ALA 430 HA -0.03 0.02 0.07 -0.75 4.34 3.65 1jehB1 ALA 430 HB3 -0.07 0.03 -0.27 -0.04 1.41 1.06 1jehB1 GLY 431 H -0.12 0.09 -0.45 -0.55 8.43 7.40 1jehB1 GLY 431 HA2 -0.18 0.07 0.37 -0.51 4.01 3.77 1jehB1 GLY 431 HA3 -0.20 0.06 0.15 -0.51 4.01 3.51 1jehB1 GLU 432 H -0.05 0.32 -0.18 -0.55 8.60 8.14 1jehB1 GLU 432 HA -0.04 0.13 0.63 -0.75 4.29 4.25 1jehB1 GLU 432 HB2 -0.03 0.12 0.10 -0.04 2.09 2.24 1jehB1 GLU 432 HB3 -0.02 0.01 0.02 -0.04 1.99 1.95 1jehB1 GLU 432 HG2 0.00 -0.11 0.01 -0.04 2.34 2.20 1jehB1 GLU 432 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1jehB1 MET 433 H -0.06 0.43 -0.12 -0.55 8.47 8.17 1jehB1 MET 433 HA -0.12 0.07 0.37 -0.75 4.52 4.09 1jehB1 MET 433 HB2 0.00 0.05 -0.11 -0.04 2.15 2.06 1jehB1 MET 433 HB3 -0.02 0.09 -0.08 -0.04 2.03 1.98 1jehB1 MET 433 HG2 -0.31 -0.05 -0.07 -0.04 2.63 2.16 1jehB1 MET 433 HG3 -0.03 -0.05 -0.05 -0.04 2.56 2.39 1jehB1 MET 433 HE3 0.31 0.03 -0.28 -0.04 2.10 2.12 1jehB1 ILE 434 H -0.11 0.40 -0.35 -0.55 8.25 7.64 1jehB1 ILE 434 HA -0.14 0.01 0.33 -0.75 4.18 3.63 1jehB1 ILE 434 HB -0.07 0.22 0.01 -0.04 1.89 2.01 1jehB1 ILE 434 HG12 -0.10 -0.08 -0.33 -0.04 1.49 0.94 1jehB1 ILE 434 HG13 -0.09 -0.03 -0.12 -0.04 1.21 0.94 1jehB1 ILE 434 HG23 -0.14 0.02 -0.19 -0.04 0.93 0.57 1jehB1 ILE 434 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 1jehB1 ALA 435 H -0.13 0.32 -0.66 -0.55 8.40 7.38 1jehB1 ALA 435 HA -0.12 0.06 0.36 -0.75 4.34 3.89 1jehB1 ALA 435 HB3 -0.09 0.06 0.02 -0.04 1.41 1.36 1jehB1 GLU 436 H -0.24 0.38 -0.30 -0.55 8.60 7.90 1jehB1 GLU 436 HA -0.09 0.11 0.50 -0.75 4.29 4.06 1jehB1 GLU 436 HB2 -0.28 0.04 0.12 -0.04 2.09 1.92 1jehB1 GLU 436 HB3 -0.74 0.02 -0.01 -0.04 1.99 1.21 1jehB1 GLU 436 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1jehB1 GLU 436 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1jehB1 ALA 437 H -0.36 0.23 -0.18 -0.55 8.40 7.55 1jehB1 ALA 437 HA 0.26 0.06 0.42 -0.75 4.34 4.32 1jehB1 ALA 437 HB3 0.12 0.05 0.00 -0.04 1.41 1.54 1jehB1 GLY 438 H -0.10 0.22 -0.52 -0.55 8.43 7.50 1jehB1 GLY 438 HA2 -0.07 0.02 0.34 -0.51 4.01 3.79 1jehB1 GLY 438 HA3 -0.10 0.07 0.21 -0.51 4.01 3.69 1jehB1 LEU 439 H -0.10 0.37 -0.20 -0.55 8.37 7.90 1jehB1 LEU 439 HA -0.38 0.06 0.47 -0.75 4.35 3.74 1jehB1 LEU 439 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 1jehB1 LEU 439 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.50 1jehB1 LEU 439 HG -0.05 0.11 0.09 -0.04 1.64 1.75 1jehB1 LEU 439 HD13 0.08 -0.01 0.00 -0.04 0.93 0.96 1jehB1 LEU 439 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1jehB1 ALA 440 H -0.01 0.35 -0.33 -0.55 8.40 7.86 1jehB1 ALA 440 HA 0.07 -0.00 0.32 -0.75 4.34 3.97 1jehB1 ALA 440 HB3 0.12 0.06 0.05 -0.04 1.41 1.59 1jehB1 LEU 441 H -0.02 0.56 -0.11 -0.55 8.37 8.25 1jehB1 LEU 441 HA 0.01 0.09 0.35 -0.75 4.35 4.03 1jehB1 LEU 441 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 1jehB1 LEU 441 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.46 1jehB1 LEU 441 HG 0.02 0.13 -0.04 -0.04 1.64 1.71 1jehB1 LEU 441 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.74 1jehB1 LEU 441 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1jehB1 GLU 442 H -0.20 0.36 -0.36 -0.55 8.60 7.85 1jehB1 GLU 442 HA -0.08 0.00 0.45 -0.75 4.29 3.91 1jehB1 GLU 442 HB2 -0.56 0.14 0.19 -0.04 2.09 1.82 1jehB1 GLU 442 HB3 -0.31 -0.03 -0.04 -0.04 1.99 1.57 1jehB1 GLU 442 HG2 -0.14 0.07 0.06 -0.04 2.34 2.29 1jehB1 GLU 442 HG3 -0.18 -0.05 0.02 -0.04 2.34 2.10 1jehB1 TYR 443 H -0.22 0.43 -0.13 -0.55 8.29 7.82 1jehB1 TYR 443 HA 0.01 0.13 0.62 -0.75 4.56 4.57 1jehB1 TYR 443 HB2 0.02 -0.02 0.06 -0.04 3.06 3.07 1jehB1 TYR 443 HB3 0.01 -0.04 0.10 -0.04 2.98 3.01 1jehB1 TYR 443 HD2 0.01 -0.00 -0.15 -0.04 7.15 6.97 1jehB1 TYR 443 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.73 1jehB1 GLY 444 H 0.05 0.27 -0.41 -0.55 8.43 7.80 1jehB1 GLY 444 HA2 0.04 0.04 0.27 -0.51 4.01 3.85 1jehB1 GLY 444 HA3 0.05 0.02 0.41 -0.51 4.01 3.99 1jehB1 ALA 445 H 0.09 0.41 -0.10 -0.55 8.40 8.25 1jehB1 ALA 445 HA 0.05 0.06 0.41 -0.75 4.34 4.11 1jehB1 ALA 445 HB3 0.09 -0.02 0.03 -0.04 1.41 1.47 1jehB1 SER 446 H -0.01 0.08 0.17 -0.55 8.46 8.16 1jehB1 SER 446 HA -0.01 0.17 0.85 -0.75 4.49 4.75 1jehB1 SER 446 HB2 -0.08 0.10 0.10 -0.04 3.95 4.03 1jehB1 SER 446 HB3 -0.03 0.18 -0.00 -0.04 3.93 4.03 1jehB1 ALA 447 H -0.06 0.63 0.23 -0.55 8.40 8.66 1jehB1 ALA 447 HA -0.07 0.01 0.44 -0.75 4.34 3.96 1jehB1 ALA 447 HB3 0.02 0.12 0.10 -0.04 1.41 1.61 1jehB1 GLU 448 H -0.40 0.12 -0.23 -0.55 8.60 7.54 1jehB1 GLU 448 HA -0.78 0.13 0.47 -0.75 4.29 3.36 1jehB1 GLU 448 HB2 -1.07 0.06 0.03 -0.04 2.09 1.06 1jehB1 GLU 448 HB3 -0.34 -0.01 0.01 -0.04 1.99 1.61 1jehB1 GLU 448 HG2 -0.16 0.00 -0.21 -0.04 2.34 1.93 1jehB1 GLU 448 HG3 -0.25 0.01 -0.01 -0.04 2.34 2.04 1jehB1 ASP 449 H -0.13 0.09 -0.25 -0.55 8.40 7.56 1jehB1 ASP 449 HA -0.04 0.10 0.34 -0.75 4.63 4.28 1jehB1 ASP 449 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1jehB1 ASP 449 HB3 0.02 0.05 -0.00 -0.04 2.70 2.73 1jehB1 VAL 450 H -0.04 0.25 -0.40 -0.55 8.24 7.50 1jehB1 VAL 450 HA 0.13 0.13 0.64 -0.75 4.13 4.27 1jehB1 VAL 450 HB -0.06 0.06 -0.00 -0.04 2.12 2.08 1jehB1 VAL 450 HG13 0.21 -0.02 -0.14 -0.04 0.97 0.99 1jehB1 VAL 450 HG23 0.09 0.04 -0.11 -0.04 0.95 0.93 1jehB1 ALA 451 H -0.04 0.30 -0.16 -0.55 8.40 7.96 1jehB1 ALA 451 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1jehB1 ALA 451 HB3 0.09 0.00 0.05 -0.04 1.41 1.51 1jehB1 ARG 452 H 0.02 0.21 -0.52 -0.55 8.46 7.62 1jehB1 ARG 452 HA 0.05 0.10 0.59 -0.75 4.34 4.31 1jehB1 ARG 452 HB2 -0.00 0.20 0.05 -0.04 1.90 2.10 1jehB1 ARG 452 HB3 0.02 -0.02 -0.11 -0.04 1.80 1.64 1jehB1 ARG 452 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.55 1jehB1 ARG 452 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 1jehB1 ARG 452 HD2 0.06 0.02 -0.12 -0.04 3.22 3.14 1jehB1 ARG 452 HD3 0.01 0.05 -0.07 -0.04 3.22 3.16 1jehB1 VAL 453 H 0.10 0.24 -0.33 -0.55 8.24 7.71 1jehB1 VAL 453 HA 0.05 0.02 0.54 -0.75 4.13 3.99 1jehB1 VAL 453 HB 0.17 0.04 0.04 -0.04 2.12 2.33 1jehB1 VAL 453 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 1jehB1 VAL 453 HG23 0.06 0.03 0.06 -0.04 0.95 1.07 1jehB1 CYS 454 H 0.03 0.12 0.11 -0.55 8.50 8.20 1jehB1 CYS 454 HA 0.10 0.10 0.39 -0.75 4.58 4.42 1jehB1 CYS 454 HB2 0.03 0.06 0.09 -0.04 2.97 3.11 1jehB1 CYS 454 HB3 0.02 -0.04 0.17 -0.04 2.97 3.07 1jehB1 HIS 455 H 0.28 0.26 0.22 -0.55 8.41 8.63 1jehB1 HIS 455 HA 0.04 0.07 0.74 -0.75 4.63 4.73 1jehB1 HIS 455 HB2 0.04 0.01 0.09 -0.04 3.26 3.36 1jehB1 HIS 455 HB3 0.05 -0.11 -0.14 -0.04 3.20 2.96 1jehB1 HIS 455 HD2 0.08 -0.20 -0.22 -0.04 6.97 6.58 1jehB1 HIS 455 HE1 0.11 0.13 -0.03 -0.04 7.75 7.92 1jehB1 ALA 456 H 0.06 0.08 0.07 -0.55 8.40 8.06 1jehB1 ALA 456 HA 0.08 0.11 0.31 -0.75 4.34 4.08 1jehB1 ALA 456 HB3 0.05 0.02 0.00 -0.04 1.41 1.43 1jehB1 HIS 457 H 0.14 0.25 0.16 -0.55 8.41 8.41 1jehB1 HIS 457 HA 0.04 -0.04 0.90 -0.75 4.63 4.76 1jehB1 HIS 457 HB2 0.04 0.07 0.01 -0.04 3.26 3.33 1jehB1 HIS 457 HB3 0.03 0.04 0.09 -0.04 3.20 3.31 1jehB1 HIS 457 HD2 0.03 0.03 -0.12 -0.04 6.97 6.87 1jehB1 HIS 457 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.73 1jehB1 PRO 458 HA -0.46 -0.01 0.48 -0.51 4.44 3.95 1jehB1 PRO 458 HB2 -0.21 -0.08 -0.07 -0.04 2.28 1.88 1jehB1 PRO 458 HB3 -0.70 0.06 0.07 -0.04 2.02 1.41 1jehB1 PRO 458 HG2 -0.10 0.03 0.14 -0.04 2.03 2.05 1jehB1 PRO 458 HG3 -0.13 0.10 0.03 -0.04 2.03 1.99 1jehB1 PRO 458 HD2 -0.06 0.15 0.46 -0.04 3.68 4.20 1jehB1 PRO 458 HD3 -0.13 0.10 -0.17 -0.04 3.65 3.41 1jehB1 THR 459 H -0.02 0.26 0.22 -0.55 8.28 8.20 1jehB1 THR 459 HA 0.02 0.30 0.71 -0.75 4.39 4.66 1jehB1 THR 459 HB 0.06 -0.18 0.12 -0.04 4.32 4.28 1jehB1 THR 459 HG23 0.03 0.04 -0.30 -0.04 1.22 0.94 1jehB1 LEU 460 H 0.08 0.28 0.11 -0.55 8.37 8.29 1jehB1 LEU 460 HA 0.24 0.09 0.56 -0.75 4.35 4.48 1jehB1 LEU 460 HB2 0.11 0.01 0.02 -0.04 1.64 1.74 1jehB1 LEU 460 HB3 0.29 0.09 0.00 -0.04 1.64 1.98 1jehB1 LEU 460 HG 0.07 -0.04 -0.08 -0.04 1.64 1.54 1jehB1 LEU 460 HD13 -0.02 0.06 -0.14 -0.04 0.93 0.79 1jehB1 LEU 460 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1jehB1 SER 461 H 0.12 0.13 -0.12 -0.55 8.46 8.04 1jehB1 SER 461 HA 0.17 0.08 0.31 -0.75 4.49 4.30 1jehB1 SER 461 HB2 0.32 0.07 0.04 -0.04 3.95 4.34 1jehB1 SER 461 HB3 0.12 0.03 0.06 -0.04 3.93 4.10 1jehB1 GLU 462 H 0.09 0.17 -0.58 -0.55 8.60 7.73 1jehB1 GLU 462 HA -0.16 0.12 0.45 -0.75 4.29 3.95 1jehB1 GLU 462 HB2 0.01 0.08 0.08 -0.04 2.09 2.21 1jehB1 GLU 462 HB3 -0.07 0.02 0.05 -0.04 1.99 1.94 1jehB1 GLU 462 HG2 0.10 0.08 -0.05 -0.04 2.34 2.42 1jehB1 GLU 462 HG3 0.10 -0.08 0.02 -0.04 2.34 2.34 1jehB1 ALA 463 H 0.03 0.45 -0.26 -0.55 8.40 8.08 1jehB1 ALA 463 HA -0.45 0.06 0.39 -0.75 4.34 3.58 1jehB1 ALA 463 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.25 1jehB1 PHE 464 H 0.12 0.26 -0.41 -0.55 8.34 7.75 1jehB1 PHE 464 HA -0.02 0.04 0.44 -0.75 4.62 4.32 1jehB1 PHE 464 HB2 0.04 -0.05 0.04 -0.04 3.15 3.14 1jehB1 PHE 464 HB3 -0.04 0.21 0.10 -0.04 3.06 3.30 1jehB1 PHE 464 HD2 0.07 0.03 -0.14 -0.04 7.28 7.20 1jehB1 PHE 464 HE2 0.06 0.02 -0.17 -0.04 7.38 7.24 1jehB1 PHE 464 HZ 0.03 0.00 -0.12 -0.04 7.32 7.20 1jehB1 LYS 465 H -0.22 0.36 -0.09 -0.55 8.42 7.91 1jehB1 LYS 465 HA -0.24 0.05 0.26 -0.75 4.32 3.64 1jehB1 LYS 465 HB2 -1.16 0.03 0.10 -0.04 1.87 0.80 1jehB1 LYS 465 HB3 -0.39 0.09 0.23 -0.04 1.79 1.67 1jehB1 LYS 465 HG2 -0.14 -0.08 -0.15 -0.04 1.46 1.05 1jehB1 LYS 465 HG3 -0.10 0.21 0.06 -0.04 1.46 1.58 1jehB1 LYS 465 HD2 -0.02 -0.04 0.09 -0.04 1.69 1.67 1jehB1 LYS 465 HD3 -0.13 -0.09 0.07 -0.04 1.68 1.49 1jehB1 LYS 465 HE2 0.04 -0.07 0.03 -0.04 2.99 2.95 1jehB1 LYS 465 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1jehB1 GLU 466 H -0.39 0.61 -0.10 -0.55 8.60 8.18 1jehB1 GLU 466 HA -0.24 0.03 0.41 -0.75 4.29 3.74 1jehB1 GLU 466 HB2 -1.41 0.08 0.04 -0.04 2.09 0.76 1jehB1 GLU 466 HB3 -0.98 -0.09 0.01 -0.04 1.99 0.89 1jehB1 GLU 466 HG2 -0.39 0.15 0.08 -0.04 2.34 2.14 1jehB1 GLU 466 HG3 -0.83 -0.00 -0.05 -0.04 2.34 1.41 1jehB1 ALA 467 H -0.24 0.35 -0.52 -0.55 8.40 7.45 1jehB1 ALA 467 HA 0.03 0.07 0.38 -0.75 4.34 4.07 1jehB1 ALA 467 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.38 1jehB1 ASN 468 H -0.25 0.48 -0.16 -0.55 8.53 8.05 1jehB1 ASN 468 HA -0.09 0.01 0.52 -0.75 4.76 4.45 1jehB1 ASN 468 HB2 -0.19 0.17 0.14 -0.04 2.88 2.95 1jehB1 ASN 468 HB3 -0.10 0.22 0.11 -0.04 2.79 2.98 1jehB1 ASN 468 HD21 -1.53 -0.10 -0.13 -0.04 7.03 5.22 1jehB1 ASN 468 HD22 -0.83 0.31 -0.17 -0.04 7.74 7.00 1jehB1 MET 469 H -0.06 0.43 -0.18 -0.55 8.47 8.11 1jehB1 MET 469 HA 0.32 0.04 0.35 -0.75 4.52 4.48 1jehB1 MET 469 HB2 -0.03 0.25 0.16 -0.04 2.15 2.49 1jehB1 MET 469 HB3 -0.05 -0.00 0.05 -0.04 2.03 1.98 1jehB1 MET 469 HG2 -0.04 0.16 -0.02 -0.04 2.63 2.69 1jehB1 MET 469 HG3 0.10 0.00 0.04 -0.04 2.56 2.66 1jehB1 MET 469 HE3 0.02 0.01 0.04 -0.04 2.10 2.13 1jehB1 ALA 470 H -0.02 0.38 -0.40 -0.55 8.40 7.81 1jehB1 ALA 470 HA -0.05 -0.03 0.10 -0.75 4.34 3.61 1jehB1 ALA 470 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1jehB1 ALA 471 H 0.05 0.16 -0.71 -0.55 8.40 7.36 1jehB1 ALA 471 HA 0.03 0.13 0.15 -0.75 4.34 3.90 1jehB1 ALA 471 HB3 0.07 0.03 0.01 -0.04 1.41 1.48 1jehB1 TYR 472 H 0.31 0.24 -0.17 -0.55 8.29 8.12 1jehB1 TYR 472 HA -0.01 0.18 0.76 -0.75 4.56 4.74 1jehB1 TYR 472 HB2 -0.00 0.01 0.05 -0.04 3.06 3.08 1jehB1 TYR 472 HB3 -0.01 -0.12 -0.01 -0.04 2.98 2.81 1jehB1 TYR 472 HD2 -0.02 0.15 -0.05 -0.04 7.15 7.19 1jehB1 TYR 472 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1jehB1 ASP 473 H -0.44 0.35 -0.20 -0.55 8.40 7.56 1jehB1 ASP 473 HA -0.27 0.14 0.73 -0.75 4.63 4.47 1jehB1 ASP 473 HB2 -0.92 -0.00 -0.18 -0.04 2.71 1.57 1jehB1 ASP 473 HB3 -1.01 0.01 0.13 -0.04 2.70 1.79 1jehB1 LYS 474 H -0.26 0.23 0.08 -0.55 8.42 7.91 1jehB1 LYS 474 HA -0.08 0.10 0.76 -0.75 4.32 4.35 1jehB1 LYS 474 HB2 -0.10 0.05 -0.38 -0.04 1.87 1.40 1jehB1 LYS 474 HB3 -0.09 -0.03 -0.05 -0.04 1.79 1.57 1jehB1 LYS 474 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.31 1jehB1 LYS 474 HG3 -0.04 0.07 -0.04 -0.04 1.46 1.41 1jehB1 LYS 474 HD2 -0.05 0.07 0.20 -0.04 1.69 1.88 1jehB1 LYS 474 HD3 -0.05 0.02 0.03 -0.04 1.68 1.63 1jehB1 LYS 474 HE2 -0.02 0.00 0.06 -0.04 2.99 2.99 1jehB1 LYS 474 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.94 1jehB1 ALA 475 H -0.01 0.17 0.13 -0.55 8.40 8.14 1jehB1 ALA 475 HA -0.03 0.10 0.65 -0.75 4.34 4.30 1jehB1 ALA 475 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 1jehB1 ILE 476 H -0.02 0.14 0.19 -0.55 8.25 8.01 1jehB1 ILE 476 HA -0.08 0.18 0.50 -0.75 4.18 4.03 1jehB1 ILE 476 HB -0.02 -0.05 0.17 -0.04 1.89 1.94 1jehB1 ILE 476 HG12 -0.06 0.02 0.04 -0.04 1.49 1.45 1jehB1 ILE 476 HG13 -0.07 0.04 0.02 -0.04 1.21 1.16 1jehB1 ILE 476 HG23 -0.40 0.01 -0.07 -0.04 0.93 0.44 1jehB1 ILE 476 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 1jehB1 HIS 477 H 0.21 0.00 -0.11 -0.55 8.41 7.97 1jehB1 HIS 477 HA 0.09 0.31 0.86 -0.75 4.63 5.14 1jehB1 HIS 477 HB2 0.33 -0.08 0.04 -0.04 3.26 3.51 1jehB1 HIS 477 HB3 0.24 0.14 0.18 -0.04 3.20 3.72 1jehB1 HIS 477 HD2 0.09 0.06 0.03 -0.04 6.97 7.10 1jehB1 HIS 477 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1jehB1 CYS 478 H 0.15 0.11 -0.41 -0.55 8.50 7.80 1jehB1 CYS 478 HA 0.05 0.20 0.39 -0.75 4.58 4.47 1jehB1 CYS 478 HB2 -0.02 0.02 0.09 -0.04 2.97 3.02 1jehB1 CYS 478 HB3 0.01 0.02 -0.19 -0.04 2.97 2.78