============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 7 0.900 8.506 3.444 -50.763 -99.200 -91.000 PHE 8 1.000 13.311 5.427 -54.749 -99.200 -91.000 TYR 18 0.840 9.886 6.186 -46.109 -99.200 -91.000 TYR 53 0.840 20.763 0.741 -64.035 -99.200 -91.000 HIS 70 0.900 18.489 -18.922 -42.990 -99.200 -91.000 HIS 81 0.900 16.545 -32.674 -56.439 -99.200 -91.000 TRP 82 1.040 18.205 -24.341 -54.736 -99.200 -91.000 TRP6 82 1.020 19.931 -23.638 -53.280 -99.200 -91.000 TYR 100 0.840 9.826 -12.843 -45.751 -99.200 -91.000 TRP 127 1.040 33.396 -11.263 -55.804 -99.200 -91.000 TRP6 127 1.020 35.579 -12.151 -55.912 -99.200 -91.000 PHE 131 1.000 32.820 -16.117 -64.921 -99.200 -91.000 HIS 135 0.900 37.430 -15.680 -66.633 -99.200 -91.000 TYR 145 0.840 51.852 -6.829 -68.437 -99.200 -91.000 HIS 149 0.900 40.878 2.896 -65.783 -99.200 -91.000 PHE 192 1.000 50.337 2.741 -62.556 -99.200 -91.000 TYR 194 0.840 41.305 9.139 -59.732 -99.200 -91.000 PHE 199 1.000 44.459 6.003 -67.010 -99.200 -91.000 PHE 206 1.000 54.171 -3.463 -63.729 -99.200 -91.000 TYR 223 0.840 40.016 7.611 -65.648 -99.200 -91.000 TRP 224 1.040 38.172 10.637 -75.014 -99.200 -91.000 TRP6 224 1.020 39.554 10.570 -76.927 -99.200 -91.000 TRP 237 1.040 38.442 1.141 -73.385 -99.200 -91.000 TRP6 237 1.020 38.719 3.076 -74.706 -99.200 -91.000 TYR 240 0.840 32.829 -1.994 -65.502 -99.200 -91.000 PHE 253 1.000 34.663 6.086 -84.531 -99.200 -91.000 PHE 258 1.000 49.443 3.130 -84.788 -99.200 -91.000 TYR 275 0.840 24.830 -12.363 -70.914 -99.200 -91.000 PHE 283 1.000 30.782 -16.305 -59.541 -99.200 -91.000 HIS 290 0.900 38.985 -22.131 -57.549 -99.200 -91.000 PHE 291 1.000 33.749 -16.092 -53.649 -99.200 -91.000 TYR 307 0.840 26.892 2.114 -42.956 -99.200 -91.000 HIS 316 0.900 21.522 4.824 -51.067 -99.200 -91.000 TYR 318 0.840 31.731 4.772 -45.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2obyE1 ILE -1 HA -0.03 -0.06 0.20 -0.75 4.18 3.54 2obyE1 ILE -1 HB -0.08 0.03 -0.05 -0.04 1.89 1.75 2obyE1 ILE -1 HG12 -0.06 -0.02 0.01 -0.04 1.49 1.37 2obyE1 ILE -1 HG13 -0.04 -0.04 0.04 -0.04 1.21 1.13 2obyE1 ILE -1 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.88 2obyE1 ILE -1 HD13 -0.07 -0.00 0.01 -0.04 0.88 0.77 2obyE1 PRO 0 HA -0.01 0.26 0.51 -0.51 4.44 4.68 2obyE1 PRO 0 HB2 0.00 -0.04 -0.07 -0.04 2.28 2.14 2obyE1 PRO 0 HB3 -0.01 0.01 0.03 -0.04 2.02 2.00 2obyE1 PRO 0 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 2obyE1 PRO 0 HG3 -0.01 0.03 0.02 -0.04 2.03 2.04 2obyE1 PRO 0 HD2 -0.01 0.07 0.14 -0.04 3.68 3.83 2obyE1 PRO 0 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 2obyE1 MET 1 H 0.01 0.21 0.23 -0.55 8.47 8.37 2obyE1 MET 1 HA 0.08 0.03 0.67 -0.75 4.52 4.55 2obyE1 MET 1 HB2 0.06 0.13 -0.22 -0.04 2.15 2.07 2obyE1 MET 1 HB3 0.03 0.12 -0.18 -0.04 2.03 1.96 2obyE1 MET 1 HG2 0.09 0.06 -0.26 -0.04 2.63 2.48 2obyE1 MET 1 HG3 0.29 -0.04 0.02 -0.04 2.56 2.79 2obyE1 MET 1 HE3 0.03 0.03 -0.24 -0.04 2.10 1.87 2obyE1 LEU 2 H 0.05 0.14 0.16 -0.55 8.37 8.17 2obyE1 LEU 2 HA 0.01 0.19 0.64 -0.75 4.35 4.44 2obyE1 LEU 2 HB2 0.02 -0.00 0.17 -0.04 1.64 1.79 2obyE1 LEU 2 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.57 2obyE1 LEU 2 HG 0.03 -0.01 -0.01 -0.04 1.64 1.60 2obyE1 LEU 2 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2obyE1 LEU 2 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 2obyE1 ALA 3 H -0.01 0.71 0.44 -0.55 8.40 8.99 2obyE1 ALA 3 HA 0.00 0.09 0.94 -0.75 4.34 4.62 2obyE1 ALA 3 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 2obyE1 VAL 4 H 0.01 0.58 0.33 -0.55 8.24 8.61 2obyE1 VAL 4 HA -0.03 0.09 0.73 -0.75 4.13 4.16 2obyE1 VAL 4 HB 0.03 -0.01 0.19 -0.04 2.12 2.29 2obyE1 VAL 4 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2obyE1 VAL 4 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2obyE1 HIS 5 H -0.10 0.47 0.44 -0.55 8.41 8.67 2obyE1 HIS 5 HA -0.18 0.12 0.85 -0.75 4.63 4.66 2obyE1 HIS 5 HB2 -0.26 0.05 -0.34 -0.04 3.26 2.67 2obyE1 HIS 5 HB3 -0.70 0.00 -0.05 -0.04 3.20 2.41 2obyE1 HIS 5 HD2 -0.17 -0.07 -0.28 -0.04 6.97 6.40 2obyE1 HIS 5 HE1 -0.15 0.01 -0.02 -0.04 7.75 7.55 2obyE1 PHE 6 H -1.19 0.32 0.15 -0.55 8.34 7.07 2obyE1 PHE 6 HA -0.03 0.20 0.46 -0.75 4.62 4.50 2obyE1 PHE 6 HB2 -0.06 0.12 -0.04 -0.04 3.15 3.13 2obyE1 PHE 6 HB3 -0.11 -0.02 -0.07 -0.04 3.06 2.83 2obyE1 PHE 6 HD2 -0.11 -0.01 -0.40 -0.04 7.28 6.71 2obyE1 PHE 6 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.14 2obyE1 PHE 6 HZ -0.05 0.05 -0.15 -0.04 7.32 7.13 2obyE1 ASP 7 H 0.24 0.18 0.12 -0.55 8.40 8.39 2obyE1 ASP 7 HA 0.04 0.10 0.49 -0.75 4.63 4.51 2obyE1 ASP 7 HB2 0.16 -0.02 0.14 -0.04 2.71 2.95 2obyE1 ASP 7 HB3 0.12 0.01 0.02 -0.04 2.70 2.81 2obyE1 LYS 8 H 0.15 0.08 0.07 -0.55 8.42 8.16 2obyE1 LYS 8 HA 0.10 0.25 0.83 -0.75 4.32 4.74 2obyE1 LYS 8 HB2 0.07 -0.09 0.01 -0.04 1.87 1.82 2obyE1 LYS 8 HB3 0.06 0.13 0.04 -0.04 1.79 1.98 2obyE1 LYS 8 HG2 0.05 0.09 -0.01 -0.04 1.46 1.55 2obyE1 LYS 8 HG3 0.06 -0.12 -0.26 -0.04 1.46 1.10 2obyE1 LYS 8 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 2obyE1 LYS 8 HD3 0.03 0.03 0.00 -0.04 1.68 1.71 2obyE1 LYS 8 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2obyE1 LYS 8 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 2obyE1 PRO 9 HA -0.00 0.19 0.64 -0.51 4.44 4.75 2obyE1 PRO 9 HB2 0.02 0.17 -0.22 -0.04 2.28 2.21 2obyE1 PRO 9 HB3 0.10 0.01 -0.06 -0.04 2.02 2.03 2obyE1 PRO 9 HG2 0.04 -0.01 0.10 -0.04 2.03 2.12 2obyE1 PRO 9 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 2obyE1 PRO 9 HD2 0.07 0.02 0.23 -0.04 3.68 3.96 2obyE1 PRO 9 HD3 0.12 0.16 0.14 -0.04 3.65 4.03 2obyE1 GLY 10 H -0.10 0.58 0.28 -0.55 8.43 8.64 2obyE1 GLY 10 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 2obyE1 GLY 10 HA3 -0.01 -0.06 0.45 -0.51 4.01 3.88 2obyE1 GLY 11 H -0.02 0.07 0.12 -0.55 8.43 8.06 2obyE1 GLY 11 HA2 -0.03 0.18 0.56 -0.51 4.01 4.21 2obyE1 GLY 11 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.85 2obyE1 PRO 12 HA -0.13 0.13 0.45 -0.51 4.44 4.38 2obyE1 PRO 12 HB2 -0.02 0.09 0.05 -0.04 2.28 2.36 2obyE1 PRO 12 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2obyE1 PRO 12 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 2obyE1 PRO 12 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2obyE1 PRO 12 HD2 -0.01 0.09 0.24 -0.04 3.68 3.95 2obyE1 PRO 12 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 2obyE1 GLU 13 H -0.02 0.07 -0.27 -0.55 8.60 7.84 2obyE1 GLU 13 HA -0.00 0.09 0.43 -0.75 4.29 4.06 2obyE1 GLU 13 HB2 0.00 0.04 0.09 -0.04 2.09 2.19 2obyE1 GLU 13 HB3 -0.00 -0.03 0.08 -0.04 1.99 1.99 2obyE1 GLU 13 HG2 0.01 0.10 -0.29 -0.04 2.34 2.11 2obyE1 GLU 13 HG3 0.00 0.02 -0.05 -0.04 2.34 2.28 2obyE1 ASN 14 H -0.01 0.28 -0.43 -0.55 8.53 7.82 2obyE1 ASN 14 HA 0.08 0.07 0.53 -0.75 4.76 4.68 2obyE1 ASN 14 HB2 0.00 0.15 0.02 -0.04 2.88 3.01 2obyE1 ASN 14 HB3 0.12 -0.07 0.12 -0.04 2.79 2.92 2obyE1 ASN 14 HD21 0.02 -0.06 -0.14 -0.04 7.03 6.80 2obyE1 ASN 14 HD22 0.00 0.13 -0.17 -0.04 7.74 7.66 2obyE1 LEU 15 H -0.01 0.30 -0.31 -0.55 8.37 7.81 2obyE1 LEU 15 HA 0.08 0.24 0.61 -0.75 4.35 4.53 2obyE1 LEU 15 HB2 -0.09 0.05 0.13 -0.04 1.64 1.68 2obyE1 LEU 15 HB3 -0.08 -0.09 -0.03 -0.04 1.64 1.41 2obyE1 LEU 15 HG -0.23 0.01 0.02 -0.04 1.64 1.40 2obyE1 LEU 15 HD13 -0.84 -0.02 -0.03 -0.04 0.93 -0.00 2obyE1 LEU 15 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 2obyE1 TYR 16 H -0.04 0.59 0.45 -0.55 8.29 8.74 2obyE1 TYR 16 HA 0.02 0.02 0.38 -0.75 4.56 4.22 2obyE1 TYR 16 HB2 0.02 -0.07 0.19 -0.04 3.06 3.16 2obyE1 TYR 16 HB3 0.03 0.16 -0.00 -0.04 2.98 3.13 2obyE1 TYR 16 HD2 0.05 0.18 -0.20 -0.04 7.15 7.15 2obyE1 TYR 16 HE2 0.07 -0.07 -0.10 -0.04 6.85 6.72 2obyE1 VAL 17 H 0.17 0.15 0.18 -0.55 8.24 8.20 2obyE1 VAL 17 HA -0.05 0.24 0.88 -0.75 4.13 4.44 2obyE1 VAL 17 HB 0.06 -0.02 0.09 -0.04 2.12 2.22 2obyE1 VAL 17 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 2obyE1 VAL 17 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.79 2obyE1 LYS 18 H -0.09 0.86 0.40 -0.55 8.42 9.04 2obyE1 LYS 18 HA 0.05 0.13 0.97 -0.75 4.32 4.72 2obyE1 LYS 18 HB2 -0.29 -0.02 -0.19 -0.04 1.87 1.33 2obyE1 LYS 18 HB3 -0.28 0.04 -0.07 -0.04 1.79 1.44 2obyE1 LYS 18 HG2 -0.12 0.23 -0.21 -0.04 1.46 1.33 2obyE1 LYS 18 HG3 0.02 -0.07 0.06 -0.04 1.46 1.44 2obyE1 LYS 18 HD2 -0.18 -0.05 -0.08 -0.04 1.69 1.34 2obyE1 LYS 18 HD3 -0.72 -0.01 -0.12 -0.04 1.68 0.79 2obyE1 LYS 18 HE2 -0.14 0.16 0.01 -0.04 2.99 2.98 2obyE1 LYS 18 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.86 2obyE1 GLU 19 H -0.00 0.13 0.15 -0.55 8.60 8.33 2obyE1 GLU 19 HA -0.01 0.24 0.74 -0.75 4.29 4.51 2obyE1 GLU 19 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 2obyE1 GLU 19 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2obyE1 GLU 19 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.20 2obyE1 GLU 19 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 2obyE1 VAL 20 H -0.02 0.75 0.37 -0.55 8.24 8.79 2obyE1 VAL 20 HA -0.05 0.14 0.83 -0.75 4.13 4.29 2obyE1 VAL 20 HB -0.02 0.11 -0.08 -0.04 2.12 2.08 2obyE1 VAL 20 HG13 -0.05 -0.06 0.06 -0.04 0.97 0.88 2obyE1 VAL 20 HG23 -0.08 0.04 -0.25 -0.04 0.95 0.62 2obyE1 ALA 21 H -0.03 0.07 0.09 -0.55 8.40 7.99 2obyE1 ALA 21 HA -0.02 0.15 0.48 -0.75 4.34 4.20 2obyE1 ALA 21 HB3 -0.02 0.00 0.03 -0.04 1.41 1.39 2obyE1 LYS 22 H -0.03 0.52 0.23 -0.55 8.42 8.59 2obyE1 LYS 22 HA -0.01 0.02 0.44 -0.75 4.32 4.02 2obyE1 LYS 22 HB2 -0.08 0.04 -0.11 -0.04 1.87 1.68 2obyE1 LYS 22 HB3 -0.09 0.04 0.10 -0.04 1.79 1.80 2obyE1 LYS 22 HG2 -0.19 0.18 -0.25 -0.04 1.46 1.16 2obyE1 LYS 22 HG3 -0.23 -0.09 -0.07 -0.04 1.46 1.04 2obyE1 LYS 22 HD2 -0.46 -0.01 -0.07 -0.04 1.69 1.10 2obyE1 LYS 22 HD3 -0.25 0.00 -0.08 -0.04 1.68 1.32 2obyE1 LYS 22 HE2 -0.39 0.05 -0.09 -0.04 2.99 2.51 2obyE1 LYS 22 HE3 -1.44 -0.06 -0.09 -0.04 2.99 1.36 2obyE1 PRO 23 HA -0.02 0.08 0.38 -0.51 4.44 4.37 2obyE1 PRO 23 HB2 0.00 0.01 -0.10 -0.04 2.28 2.15 2obyE1 PRO 23 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2obyE1 PRO 23 HG2 0.04 -0.08 -0.29 -0.04 2.03 1.66 2obyE1 PRO 23 HG3 0.03 0.08 -0.03 -0.04 2.03 2.07 2obyE1 PRO 23 HD2 0.05 -0.00 0.07 -0.04 3.68 3.76 2obyE1 PRO 23 HD3 0.03 0.21 0.18 -0.04 3.65 4.03 2obyE1 SER 24 H -0.02 0.19 0.13 -0.55 8.46 8.22 2obyE1 SER 24 HA -0.03 0.15 0.73 -0.75 4.49 4.59 2obyE1 SER 24 HB2 -0.03 0.04 -0.11 -0.04 3.95 3.81 2obyE1 SER 24 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 2obyE1 PRO 25 HA -0.01 0.10 0.30 -0.51 4.44 4.32 2obyE1 PRO 25 HB2 -0.00 -0.07 -0.11 -0.04 2.28 2.06 2obyE1 PRO 25 HB3 -0.01 0.20 -0.07 -0.04 2.02 2.10 2obyE1 PRO 25 HG2 -0.00 0.01 -0.34 -0.04 2.03 1.66 2obyE1 PRO 25 HG3 -0.00 0.03 -0.37 -0.04 2.03 1.64 2obyE1 PRO 25 HD2 -0.02 0.10 0.04 -0.04 3.68 3.77 2obyE1 PRO 25 HD3 -0.02 0.18 -0.00 -0.04 3.65 3.77 2obyE1 GLY 26 H -0.00 0.09 -0.13 -0.55 8.43 7.84 2obyE1 GLY 26 HA2 -0.00 0.02 0.48 -0.51 4.01 4.00 2obyE1 GLY 26 HA3 -0.00 0.12 0.27 -0.51 4.01 3.89 2obyE1 GLU 27 H 0.00 0.06 0.06 -0.55 8.60 8.18 2obyE1 GLU 27 HA 0.00 0.05 0.25 -0.75 4.29 3.83 2obyE1 GLU 27 HB2 0.00 -0.06 -0.23 -0.04 2.09 1.76 2obyE1 GLU 27 HB3 0.00 0.19 0.11 -0.04 1.99 2.25 2obyE1 GLU 27 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.25 2obyE1 GLU 27 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 2obyE1 GLY 28 H 0.01 0.75 0.08 -0.55 8.43 8.72 2obyE1 GLY 28 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 2obyE1 GLY 28 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 2obyE1 GLU 29 H -0.00 0.15 -0.20 -0.55 8.60 8.00 2obyE1 GLU 29 HA -0.02 -0.04 0.60 -0.75 4.29 4.07 2obyE1 GLU 29 HB2 -0.02 0.02 -0.40 -0.04 2.09 1.65 2obyE1 GLU 29 HB3 -0.01 0.11 -0.17 -0.04 1.99 1.88 2obyE1 GLU 29 HG2 -0.00 0.04 -0.51 -0.04 2.34 1.82 2obyE1 GLU 29 HG3 -0.01 -0.14 -0.25 -0.04 2.34 1.91 2obyE1 VAL 30 H -0.06 0.84 0.27 -0.55 8.24 8.75 2obyE1 VAL 30 HA -0.01 0.04 0.93 -0.75 4.13 4.33 2obyE1 VAL 30 HB -0.04 0.10 0.13 -0.04 2.12 2.26 2obyE1 VAL 30 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.74 2obyE1 VAL 30 HG23 -0.17 0.05 -0.19 -0.04 0.95 0.60 2obyE1 LEU 31 H 0.00 0.64 0.31 -0.55 8.37 8.78 2obyE1 LEU 31 HA 0.02 0.30 0.86 -0.75 4.35 4.78 2obyE1 LEU 31 HB2 0.01 0.00 -0.11 -0.04 1.64 1.51 2obyE1 LEU 31 HB3 0.05 -0.14 0.11 -0.04 1.64 1.61 2obyE1 LEU 31 HG 0.24 -0.04 -0.30 -0.04 1.64 1.49 2obyE1 LEU 31 HD13 0.07 0.05 -0.35 -0.04 0.93 0.67 2obyE1 LEU 31 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.65 2obyE1 LEU 32 H 0.02 0.78 0.21 -0.55 8.37 8.83 2obyE1 LEU 32 HA -0.01 0.11 0.87 -0.75 4.35 4.57 2obyE1 LEU 32 HB2 -0.09 -0.04 -0.20 -0.04 1.64 1.28 2obyE1 LEU 32 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 2obyE1 LEU 32 HG -0.07 0.04 -0.55 -0.04 1.64 1.02 2obyE1 LEU 32 HD13 -0.12 0.06 -0.50 -0.04 0.93 0.32 2obyE1 LEU 32 HD23 -0.10 -0.02 -0.36 -0.04 0.89 0.36 2obyE1 LYS 33 H 0.02 0.46 0.30 -0.55 8.42 8.65 2obyE1 LYS 33 HA -0.51 0.23 0.79 -0.75 4.32 4.08 2obyE1 LYS 33 HB2 0.03 -0.05 0.14 -0.04 1.87 1.94 2obyE1 LYS 33 HB3 -0.01 -0.14 0.19 -0.04 1.79 1.79 2obyE1 LYS 33 HG2 -0.78 0.07 0.07 -0.04 1.46 0.78 2obyE1 LYS 33 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 2obyE1 LYS 33 HD2 -0.09 -0.11 -0.08 -0.04 1.69 1.37 2obyE1 LYS 33 HD3 -0.26 0.22 -0.21 -0.04 1.68 1.39 2obyE1 LYS 33 HE2 -0.12 -0.01 0.04 -0.04 2.99 2.85 2obyE1 LYS 33 HE3 -0.34 0.06 0.05 -0.04 2.99 2.71 2obyE1 VAL 34 H -0.27 0.71 0.29 -0.55 8.24 8.41 2obyE1 VAL 34 HA -0.08 -0.04 0.14 -0.75 4.13 3.39 2obyE1 VAL 34 HB -0.10 0.05 0.05 -0.04 2.12 2.08 2obyE1 VAL 34 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2obyE1 VAL 34 HG23 -0.07 0.04 -0.10 -0.04 0.95 0.78 2obyE1 ALA 35 H -0.05 0.52 0.59 -0.55 8.40 8.92 2obyE1 ALA 35 HA -0.02 0.14 0.81 -0.75 4.34 4.53 2obyE1 ALA 35 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 2obyE1 ALA 36 H -0.04 0.46 0.33 -0.55 8.40 8.60 2obyE1 ALA 36 HA -0.01 0.10 0.75 -0.75 4.34 4.43 2obyE1 ALA 36 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2obyE1 SER 37 H 0.00 0.56 0.28 -0.55 8.46 8.75 2obyE1 SER 37 HA -0.01 0.18 0.75 -0.75 4.49 4.65 2obyE1 SER 37 HB2 -0.01 0.28 -0.10 -0.04 3.95 4.08 2obyE1 SER 37 HB3 0.01 -0.08 0.00 -0.04 3.93 3.82 2obyE1 ALA 38 H 0.01 0.21 0.18 -0.55 8.40 8.25 2obyE1 ALA 38 HA 0.03 0.05 0.70 -0.75 4.34 4.37 2obyE1 ALA 38 HB3 0.03 0.03 -0.18 -0.04 1.41 1.25 2obyE1 LEU 39 H 0.03 0.67 0.29 -0.55 8.37 8.82 2obyE1 LEU 39 HA -0.03 0.00 0.67 -0.75 4.35 4.24 2obyE1 LEU 39 HB2 0.01 0.06 0.17 -0.04 1.64 1.84 2obyE1 LEU 39 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.44 2obyE1 LEU 39 HG 0.01 0.04 -0.06 -0.04 1.64 1.60 2obyE1 LEU 39 HD13 -0.11 -0.01 -0.20 -0.04 0.93 0.56 2obyE1 LEU 39 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.66 2obyE1 ASN 40 H -0.04 0.14 0.32 -0.55 8.53 8.40 2obyE1 ASN 40 HA -0.00 0.22 0.79 -0.75 4.76 5.01 2obyE1 ASN 40 HB2 -0.03 -0.10 0.11 -0.04 2.88 2.82 2obyE1 ASN 40 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 2obyE1 ASN 40 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 2obyE1 ASN 40 HD22 -0.02 -0.11 0.15 -0.04 7.74 7.72 2obyE1 ARG 41 H 0.00 0.20 0.17 -0.55 8.46 8.29 2obyE1 ARG 41 HA -0.03 0.11 0.39 -0.75 4.34 4.05 2obyE1 ARG 41 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 2obyE1 ARG 41 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 2obyE1 ARG 41 HG2 -0.02 0.07 0.05 -0.04 1.67 1.73 2obyE1 ARG 41 HG3 -0.00 -0.01 0.11 -0.04 1.67 1.72 2obyE1 ARG 41 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2obyE1 ARG 41 HD3 -0.02 -0.02 0.07 -0.04 3.22 3.22 2obyE1 ALA 42 H -0.01 0.05 -0.24 -0.55 8.40 7.66 2obyE1 ALA 42 HA 0.11 0.12 0.44 -0.75 4.34 4.26 2obyE1 ALA 42 HB3 -0.27 0.03 0.05 -0.04 1.41 1.19 2obyE1 ASP 43 H -0.05 0.25 -0.21 -0.55 8.40 7.84 2obyE1 ASP 43 HA -0.01 0.09 0.45 -0.75 4.63 4.40 2obyE1 ASP 43 HB2 -0.10 0.13 0.19 -0.04 2.71 2.89 2obyE1 ASP 43 HB3 0.05 0.04 0.07 -0.04 2.70 2.83 2obyE1 LEU 44 H -0.05 0.23 -0.14 -0.55 8.37 7.87 2obyE1 LEU 44 HA 0.07 0.05 0.43 -0.75 4.35 4.15 2obyE1 LEU 44 HB2 -0.01 0.17 0.19 -0.04 1.64 1.95 2obyE1 LEU 44 HB3 0.00 0.03 0.02 -0.04 1.64 1.66 2obyE1 LEU 44 HG -0.14 -0.07 0.06 -0.04 1.64 1.44 2obyE1 LEU 44 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 2obyE1 LEU 44 HD23 0.04 0.01 0.05 -0.04 0.89 0.94 2obyE1 MET 45 H 0.03 0.33 -0.09 -0.55 8.47 8.19 2obyE1 MET 45 HA 0.02 0.07 0.43 -0.75 4.52 4.29 2obyE1 MET 45 HB2 0.18 0.10 0.17 -0.04 2.15 2.56 2obyE1 MET 45 HB3 0.10 -0.06 0.06 -0.04 2.03 2.09 2obyE1 MET 45 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 2obyE1 MET 45 HG3 0.04 0.02 0.07 -0.04 2.56 2.64 2obyE1 MET 45 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.05 2obyE1 GLN 46 H 0.02 0.43 -0.26 -0.55 8.47 8.11 2obyE1 GLN 46 HA 0.08 0.03 0.48 -0.75 4.36 4.19 2obyE1 GLN 46 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2obyE1 GLN 46 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.15 2obyE1 GLN 46 HG2 0.18 -0.04 -0.22 -0.04 2.40 2.28 2obyE1 GLN 46 HG3 0.12 0.16 0.06 -0.04 2.39 2.69 2obyE1 GLN 46 HE21 0.06 0.01 -0.19 -0.04 6.97 6.80 2obyE1 GLN 46 HE22 0.16 0.04 -0.14 -0.04 7.69 7.71 2obyE1 ARG 47 H -0.16 0.39 -0.02 -0.55 8.46 8.12 2obyE1 ARG 47 HA -1.02 0.13 0.45 -0.75 4.34 3.15 2obyE1 ARG 47 HB2 -0.80 0.00 0.04 -0.04 1.90 1.09 2obyE1 ARG 47 HB3 -0.73 -0.06 0.05 -0.04 1.80 1.03 2obyE1 ARG 47 HG2 -0.08 0.01 0.09 -0.04 1.67 1.66 2obyE1 ARG 47 HG3 -0.16 0.14 -0.04 -0.04 1.67 1.57 2obyE1 ARG 47 HD2 -0.23 0.13 -0.26 -0.04 3.22 2.82 2obyE1 ARG 47 HD3 -0.35 -0.06 -0.07 -0.04 3.22 2.70 2obyE1 GLN 48 H -0.10 0.27 -0.22 -0.55 8.47 7.87 2obyE1 GLN 48 HA -0.07 0.16 0.75 -0.75 4.36 4.45 2obyE1 GLN 48 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.18 2obyE1 GLN 48 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2obyE1 GLN 48 HG2 -0.03 0.04 0.05 -0.04 2.40 2.42 2obyE1 GLN 48 HG3 -0.04 0.09 0.09 -0.04 2.39 2.49 2obyE1 GLN 48 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2obyE1 GLN 48 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2obyE1 GLY 49 H -0.03 0.15 -0.32 -0.55 8.43 7.69 2obyE1 GLY 49 HA2 0.04 0.14 0.19 -0.51 4.01 3.88 2obyE1 GLY 49 HA3 0.02 0.12 0.61 -0.51 4.01 4.25 2obyE1 GLN 50 H 0.03 0.56 0.21 -0.55 8.47 8.71 2obyE1 GLN 50 HA 0.00 0.18 0.81 -0.75 4.36 4.60 2obyE1 GLN 50 HB2 0.02 -0.00 0.15 -0.04 2.15 2.27 2obyE1 GLN 50 HB3 -0.03 -0.04 -0.04 -0.04 2.02 1.87 2obyE1 GLN 50 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 2obyE1 GLN 50 HG3 -0.01 0.06 -0.05 -0.04 2.39 2.34 2obyE1 GLN 50 HE21 -0.01 0.01 -0.13 -0.04 6.97 6.80 2obyE1 GLN 50 HE22 -0.01 0.03 -0.15 -0.04 7.69 7.51 2obyE1 TYR 51 H 0.14 0.17 -0.29 -0.55 8.29 7.76 2obyE1 TYR 51 HA 0.00 0.17 0.70 -0.75 4.56 4.67 2obyE1 TYR 51 HB2 -0.01 -0.13 -0.03 -0.04 3.06 2.85 2obyE1 TYR 51 HB3 0.01 0.01 0.08 -0.04 2.98 3.04 2obyE1 TYR 51 HD2 0.00 0.10 -0.12 -0.04 7.15 7.09 2obyE1 TYR 51 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.79 2obyE1 ASP 52 H 0.12 0.22 0.01 -0.55 8.40 8.21 2obyE1 ASP 52 HA 0.11 0.15 0.69 -0.75 4.63 4.83 2obyE1 ASP 52 HB2 0.06 -0.05 0.04 -0.04 2.71 2.72 2obyE1 ASP 52 HB3 0.06 0.11 -0.03 -0.04 2.70 2.80 2obyE1 PRO 53 HA 0.05 0.06 0.40 -0.51 4.44 4.44 2obyE1 PRO 53 HB2 0.02 0.12 -0.13 -0.04 2.28 2.24 2obyE1 PRO 53 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2obyE1 PRO 53 HG2 0.03 0.02 -0.09 -0.04 2.03 1.94 2obyE1 PRO 53 HG3 0.03 -0.00 -0.01 -0.04 2.03 2.00 2obyE1 PRO 53 HD2 0.06 0.04 0.15 -0.04 3.68 3.89 2obyE1 PRO 53 HD3 0.07 0.13 0.15 -0.04 3.65 3.96 2obyE1 PRO 54 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2obyE1 PRO 54 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 2obyE1 PRO 54 HB3 0.04 -0.00 0.10 -0.04 2.02 2.11 2obyE1 PRO 54 HG2 0.02 -0.05 0.07 -0.04 2.03 2.02 2obyE1 PRO 54 HG3 0.03 0.18 0.11 -0.04 2.03 2.31 2obyE1 PRO 54 HD2 0.02 0.16 0.21 -0.04 3.68 4.02 2obyE1 PRO 54 HD3 0.05 0.07 0.14 -0.04 3.65 3.87 2obyE1 PRO 55 HA 0.01 0.03 0.39 -0.51 4.44 4.36 2obyE1 PRO 55 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 2obyE1 PRO 55 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2obyE1 PRO 55 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 2obyE1 PRO 55 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2obyE1 PRO 55 HD2 0.02 0.08 0.19 -0.04 3.68 3.93 2obyE1 PRO 55 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2obyE1 GLY 56 H 0.01 0.16 0.12 -0.55 8.43 8.17 2obyE1 GLY 56 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 2obyE1 GLY 56 HA3 0.01 0.10 0.61 -0.51 4.01 4.22 2obyE1 ALA 57 H 0.01 0.44 -0.45 -0.55 8.40 7.86 2obyE1 ALA 57 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 2obyE1 ALA 57 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 2obyE1 SER 58 H -0.00 0.07 0.04 -0.55 8.46 8.02 2obyE1 SER 58 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2obyE1 SER 58 HB2 -0.00 0.00 0.05 -0.04 3.95 3.95 2obyE1 SER 58 HB3 -0.00 0.06 0.05 -0.04 3.93 3.99 2obyE1 ASN 59 H -0.01 0.15 0.06 -0.55 8.53 8.18 2obyE1 ASN 59 HA 0.00 0.20 0.66 -0.75 4.76 4.87 2obyE1 ASN 59 HB2 -0.07 0.01 0.20 -0.04 2.88 2.98 2obyE1 ASN 59 HB3 -0.01 0.07 0.03 -0.04 2.79 2.83 2obyE1 ASN 59 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 2obyE1 ASN 59 HD22 -0.02 0.02 0.01 -0.04 7.74 7.72 2obyE1 ILE 60 H -0.00 0.25 -0.43 -0.55 8.25 7.52 2obyE1 ILE 60 HA -0.01 0.18 0.82 -0.75 4.18 4.42 2obyE1 ILE 60 HB -0.01 0.13 0.01 -0.04 1.89 1.98 2obyE1 ILE 60 HG12 0.01 -0.11 -0.31 -0.04 1.49 1.04 2obyE1 ILE 60 HG13 0.02 0.00 0.02 -0.04 1.21 1.22 2obyE1 ILE 60 HG23 -0.00 -0.04 -0.07 -0.04 0.93 0.77 2obyE1 ILE 60 HD13 0.01 0.04 -0.13 -0.04 0.88 0.76 2obyE1 LEU 61 H 0.09 0.20 0.09 -0.55 8.37 8.20 2obyE1 LEU 61 HA 0.05 0.09 0.24 -0.75 4.35 3.97 2obyE1 LEU 61 HB2 0.09 0.02 0.05 -0.04 1.64 1.76 2obyE1 LEU 61 HB3 0.07 -0.11 0.10 -0.04 1.64 1.66 2obyE1 LEU 61 HG 0.24 0.07 0.02 -0.04 1.64 1.92 2obyE1 LEU 61 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.96 2obyE1 LEU 61 HD23 0.09 -0.00 0.00 -0.04 0.89 0.94 2obyE1 GLY 62 H -0.00 0.09 0.10 -0.55 8.43 8.08 2obyE1 GLY 62 HA2 0.00 0.02 0.45 -0.51 4.01 3.97 2obyE1 GLY 62 HA3 0.00 0.05 0.94 -0.51 4.01 4.49 2obyE1 LEU 63 H -0.02 0.10 0.22 -0.55 8.37 8.12 2obyE1 LEU 63 HA -0.03 0.30 0.61 -0.75 4.35 4.47 2obyE1 LEU 63 HB2 -0.03 -0.10 0.12 -0.04 1.64 1.59 2obyE1 LEU 63 HB3 -0.03 0.07 0.18 -0.04 1.64 1.82 2obyE1 LEU 63 HG -0.08 -0.16 -0.05 -0.04 1.64 1.30 2obyE1 LEU 63 HD13 -0.11 -0.03 0.03 -0.04 0.93 0.77 2obyE1 LEU 63 HD23 -0.10 0.07 -0.12 -0.04 0.89 0.70 2obyE1 GLU 64 H -0.01 0.10 0.04 -0.55 8.60 8.17 2obyE1 GLU 64 HA -0.03 0.27 0.73 -0.75 4.29 4.51 2obyE1 GLU 64 HB2 -0.02 0.13 0.19 -0.04 2.09 2.35 2obyE1 GLU 64 HB3 -0.01 -0.12 0.04 -0.04 1.99 1.86 2obyE1 GLU 64 HG2 0.00 -0.19 0.01 -0.04 2.34 2.12 2obyE1 GLU 64 HG3 -0.00 0.21 -0.12 -0.04 2.34 2.39 2obyE1 ALA 65 H -0.04 0.46 0.31 -0.55 8.40 8.57 2obyE1 ALA 65 HA -0.03 0.17 0.69 -0.75 4.34 4.41 2obyE1 ALA 65 HB3 -0.04 0.03 -0.08 -0.04 1.41 1.28 2obyE1 SER 66 H -0.05 0.66 0.41 -0.55 8.46 8.93 2obyE1 SER 66 HA -0.09 0.24 1.07 -0.75 4.49 4.96 2obyE1 SER 66 HB2 -0.09 0.02 0.05 -0.04 3.95 3.89 2obyE1 SER 66 HB3 -0.07 -0.04 -0.15 -0.04 3.93 3.62 2obyE1 GLY 67 H -0.12 0.85 0.38 -0.55 8.43 9.00 2obyE1 GLY 67 HA2 -0.13 -0.05 0.50 -0.51 4.01 3.82 2obyE1 GLY 67 HA3 -0.07 0.24 0.51 -0.51 4.01 4.18 2obyE1 HIS 68 H 0.09 0.46 0.28 -0.55 8.41 8.69 2obyE1 HIS 68 HA -0.00 0.25 0.74 -0.75 4.63 4.86 2obyE1 HIS 68 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.22 2obyE1 HIS 68 HB3 0.01 -0.00 -0.10 -0.04 3.20 3.07 2obyE1 HIS 68 HD2 -0.03 0.04 0.02 -0.04 6.97 6.96 2obyE1 HIS 68 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2obyE1 VAL 69 H 0.10 0.67 0.13 -0.55 8.24 8.59 2obyE1 VAL 69 HA -0.01 0.08 0.65 -0.75 4.13 4.10 2obyE1 VAL 69 HB 0.12 -0.04 0.30 -0.04 2.12 2.46 2obyE1 VAL 69 HG13 0.06 -0.03 -0.34 -0.04 0.97 0.62 2obyE1 VAL 69 HG23 -0.04 0.07 -0.08 -0.04 0.95 0.87 2obyE1 ALA 70 H 0.06 0.59 0.48 -0.55 8.40 8.98 2obyE1 ALA 70 HA 0.08 0.05 0.50 -0.75 4.34 4.22 2obyE1 ALA 70 HB3 0.19 0.01 0.01 -0.04 1.41 1.57 2obyE1 GLU 71 H 0.04 0.32 0.17 -0.55 8.60 8.59 2obyE1 GLU 71 HA 0.03 0.11 0.71 -0.75 4.29 4.39 2obyE1 GLU 71 HB2 0.01 0.09 -0.32 -0.04 2.09 1.84 2obyE1 GLU 71 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.86 2obyE1 GLU 71 HG2 0.00 0.06 -0.22 -0.04 2.34 2.14 2obyE1 GLU 71 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 2obyE1 LEU 72 H 0.02 0.21 0.11 -0.55 8.37 8.17 2obyE1 LEU 72 HA 0.02 0.07 0.89 -0.75 4.35 4.58 2obyE1 LEU 72 HB2 0.03 -0.03 0.10 -0.04 1.64 1.71 2obyE1 LEU 72 HB3 0.03 0.10 -0.06 -0.04 1.64 1.67 2obyE1 LEU 72 HG 0.07 -0.03 -0.09 -0.04 1.64 1.55 2obyE1 LEU 72 HD13 0.08 -0.01 -0.35 -0.04 0.93 0.60 2obyE1 LEU 72 HD23 0.07 0.09 -0.05 -0.04 0.89 0.96 2obyE1 GLY 73 H 0.01 0.24 0.20 -0.55 8.43 8.33 2obyE1 GLY 73 HA2 0.00 0.14 0.56 -0.51 4.01 4.20 2obyE1 GLY 73 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 2obyE1 PRO 74 HA 0.00 0.10 0.48 -0.51 4.44 4.52 2obyE1 PRO 74 HB2 0.00 -0.02 0.03 -0.04 2.28 2.26 2obyE1 PRO 74 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 2obyE1 PRO 74 HG2 -0.00 0.09 0.07 -0.04 2.03 2.15 2obyE1 PRO 74 HG3 -0.00 0.12 0.08 -0.04 2.03 2.19 2obyE1 PRO 74 HD2 -0.00 -0.17 0.17 -0.04 3.68 3.64 2obyE1 PRO 74 HD3 -0.00 0.26 0.14 -0.04 3.65 4.01 2obyE1 GLY 75 H 0.00 0.16 0.18 -0.55 8.43 8.23 2obyE1 GLY 75 HA2 0.00 0.08 0.35 -0.51 4.01 3.94 2obyE1 GLY 75 HA3 0.00 0.03 0.29 -0.51 4.01 3.83 2obyE1 CYS 76 H 0.00 0.13 -0.06 -0.55 8.50 8.03 2obyE1 CYS 76 HA 0.02 0.12 0.92 -0.75 4.58 4.88 2obyE1 CYS 76 HB2 0.02 0.08 -0.00 -0.04 2.97 3.02 2obyE1 CYS 76 HB3 0.04 -0.09 -0.08 -0.04 2.97 2.81 2obyE1 GLN 77 H 0.02 0.03 0.18 -0.55 8.47 8.15 2obyE1 GLN 77 HA -0.08 0.25 0.93 -0.75 4.36 4.69 2obyE1 GLN 77 HB2 -0.00 0.02 0.03 -0.04 2.15 2.17 2obyE1 GLN 77 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 2obyE1 GLN 77 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.22 2obyE1 GLN 77 HG3 0.01 0.03 -0.03 -0.04 2.39 2.36 2obyE1 GLN 77 HE21 -0.00 -0.00 -0.06 -0.04 6.97 6.86 2obyE1 GLN 77 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 2obyE1 GLY 78 H 0.06 -0.02 0.09 -0.55 8.43 8.02 2obyE1 GLY 78 HA2 0.02 0.14 -0.09 -0.51 4.01 3.57 2obyE1 GLY 78 HA3 0.16 0.07 0.32 -0.51 4.01 4.05 2obyE1 HIS 79 H -0.28 0.33 -0.16 -0.55 8.41 7.75 2obyE1 HIS 79 HA -0.01 0.02 0.23 -0.75 4.63 4.11 2obyE1 HIS 79 HB2 -0.18 0.14 -0.26 -0.04 3.26 2.92 2obyE1 HIS 79 HB3 -0.11 -0.03 0.12 -0.04 3.20 3.14 2obyE1 HIS 79 HD2 -0.06 -0.02 -0.16 -0.04 6.97 6.69 2obyE1 HIS 79 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 2obyE1 TRP 80 H 0.24 -0.08 -0.74 -0.55 7.97 6.84 2obyE1 TRP 80 HA 0.04 0.10 0.62 -0.75 4.62 4.63 2obyE1 TRP 80 HB2 0.01 -0.15 -0.02 -0.04 3.23 3.03 2obyE1 TRP 80 HB3 0.02 0.04 -0.10 -0.04 3.23 3.15 2obyE1 TRP 80 HD1 0.01 -0.22 -0.02 -0.04 7.22 6.96 2obyE1 TRP 80 HE1 0.01 0.13 0.02 -0.04 10.20 10.32 2obyE1 TRP 80 HE3 0.01 -0.04 -0.04 -0.04 7.59 7.49 2obyE1 TRP 80 HZ2 -0.00 0.18 -0.20 -0.04 7.44 7.38 2obyE1 TRP 80 HZ3 -0.01 0.13 -0.12 -0.04 7.13 7.08 2obyE1 TRP 80 HH2 -0.02 -0.06 -0.28 -0.04 7.19 6.78 2obyE1 LYS 81 H 0.21 0.15 0.16 -0.55 8.42 8.39 2obyE1 LYS 81 HA 0.11 0.12 0.72 -0.75 4.32 4.52 2obyE1 LYS 81 HB2 0.08 0.01 0.08 -0.04 1.87 2.00 2obyE1 LYS 81 HB3 0.08 0.12 0.00 -0.04 1.79 1.95 2obyE1 LYS 81 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 2obyE1 LYS 81 HG3 0.07 0.01 -0.13 -0.04 1.46 1.37 2obyE1 LYS 81 HD2 0.03 0.00 0.00 -0.04 1.69 1.67 2obyE1 LYS 81 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 2obyE1 LYS 81 HE2 0.06 -0.07 -0.11 -0.04 2.99 2.83 2obyE1 LYS 81 HE3 0.03 0.26 -0.01 -0.04 2.99 3.23 2obyE1 ILE 82 H 0.08 0.10 0.10 -0.55 8.25 7.98 2obyE1 ILE 82 HA 0.09 0.20 0.52 -0.75 4.18 4.24 2obyE1 ILE 82 HB 0.05 -0.06 0.12 -0.04 1.89 1.96 2obyE1 ILE 82 HG12 0.05 0.02 -0.32 -0.04 1.49 1.21 2obyE1 ILE 82 HG13 0.06 -0.09 -0.05 -0.04 1.21 1.09 2obyE1 ILE 82 HG23 0.05 0.04 -0.04 -0.04 0.93 0.93 2obyE1 ILE 82 HD13 0.03 -0.00 0.04 -0.04 0.88 0.91 2obyE1 GLY 83 H 0.10 0.71 0.28 -0.55 8.43 8.98 2obyE1 GLY 83 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 2obyE1 GLY 83 HA3 0.08 0.13 0.67 -0.51 4.01 4.38 2obyE1 ASP 84 H 0.16 0.34 -0.33 -0.55 8.40 8.03 2obyE1 ASP 84 HA 0.15 0.03 0.53 -0.75 4.63 4.59 2obyE1 ASP 84 HB2 0.37 0.10 0.16 -0.04 2.71 3.30 2obyE1 ASP 84 HB3 0.45 0.12 -0.01 -0.04 2.70 3.22 2obyE1 THR 85 H 0.09 0.10 0.26 -0.55 8.28 8.17 2obyE1 THR 85 HA -0.16 0.20 0.79 -0.75 4.39 4.46 2obyE1 THR 85 HB -0.15 -0.00 0.05 -0.04 4.32 4.18 2obyE1 THR 85 HG23 -0.33 -0.00 0.03 -0.04 1.22 0.87 2obyE1 ALA 86 H -0.12 0.73 0.45 -0.55 8.40 8.91 2obyE1 ALA 86 HA 0.01 0.01 0.58 -0.75 4.34 4.18 2obyE1 ALA 86 HB3 -0.30 0.05 -0.15 -0.04 1.41 0.97 2obyE1 MET 87 H -0.08 0.90 0.34 -0.55 8.47 9.09 2obyE1 MET 87 HA -0.10 0.18 1.00 -0.75 4.52 4.84 2obyE1 MET 87 HB2 -0.08 0.00 0.06 -0.04 2.15 2.09 2obyE1 MET 87 HB3 -0.09 -0.09 -0.07 -0.04 2.03 1.74 2obyE1 MET 87 HG2 -0.06 0.08 -0.18 -0.04 2.63 2.42 2obyE1 MET 87 HG3 -0.06 -0.03 -0.17 -0.04 2.56 2.25 2obyE1 MET 87 HE3 -0.16 0.02 -0.07 -0.04 2.10 1.85 2obyE1 ALA 88 H -0.08 0.55 0.36 -0.55 8.40 8.68 2obyE1 ALA 88 HA -0.07 0.21 0.69 -0.75 4.34 4.41 2obyE1 ALA 88 HB3 -0.11 0.01 -0.21 -0.04 1.41 1.06 2obyE1 LEU 89 H -0.04 0.27 0.16 -0.55 8.37 8.20 2obyE1 LEU 89 HA -0.03 0.07 0.94 -0.75 4.35 4.57 2obyE1 LEU 89 HB2 -0.04 -0.05 0.04 -0.04 1.64 1.55 2obyE1 LEU 89 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 2obyE1 LEU 89 HG -0.01 0.15 -0.15 -0.04 1.64 1.60 2obyE1 LEU 89 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2obyE1 LEU 89 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2obyE1 LEU 90 H -0.02 0.74 0.28 -0.55 8.37 8.82 2obyE1 LEU 90 HA -0.02 0.25 0.90 -0.75 4.35 4.73 2obyE1 LEU 90 HB2 -0.02 -0.09 -0.23 -0.04 1.64 1.25 2obyE1 LEU 90 HB3 -0.02 0.14 0.03 -0.04 1.64 1.75 2obyE1 LEU 90 HG -0.03 -0.09 -0.53 -0.04 1.64 0.95 2obyE1 LEU 90 HD13 -0.03 0.01 -0.41 -0.04 0.93 0.46 2obyE1 LEU 90 HD23 -0.04 0.08 -0.33 -0.04 0.89 0.56 2obyE1 PRO 91 HA -0.02 0.08 0.81 -0.51 4.44 4.80 2obyE1 PRO 91 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 2obyE1 PRO 91 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 2obyE1 PRO 91 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2obyE1 PRO 91 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2obyE1 PRO 91 HD2 -0.01 0.20 0.29 -0.04 3.68 4.12 2obyE1 PRO 91 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 2obyE1 GLY 92 H -0.02 0.17 -0.04 -0.55 8.43 7.99 2obyE1 GLY 92 HA2 -0.02 -0.04 0.24 -0.51 4.01 3.69 2obyE1 GLY 92 HA3 -0.01 0.20 0.39 -0.51 4.01 4.08 2obyE1 GLY 93 H 0.00 0.85 0.10 -0.55 8.43 8.84 2obyE1 GLY 93 HA2 0.01 -0.03 0.22 -0.51 4.01 3.69 2obyE1 GLY 93 HA3 0.00 0.06 0.48 -0.51 4.01 4.04 2obyE1 GLY 94 H -0.00 0.17 -0.15 -0.55 8.43 7.90 2obyE1 GLY 94 HA2 -0.01 0.12 0.28 -0.51 4.01 3.89 2obyE1 GLY 94 HA3 -0.01 -0.02 0.18 -0.51 4.01 3.64 2obyE1 GLN 95 H 0.01 0.53 0.10 -0.55 8.47 8.56 2obyE1 GLN 95 HA 0.01 0.10 0.53 -0.75 4.36 4.24 2obyE1 GLN 95 HB2 0.03 0.10 0.07 -0.04 2.15 2.31 2obyE1 GLN 95 HB3 0.03 -0.05 0.10 -0.04 2.02 2.05 2obyE1 GLN 95 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.27 2obyE1 GLN 95 HG3 0.02 -0.09 -0.11 -0.04 2.39 2.17 2obyE1 GLN 95 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.88 2obyE1 GLN 95 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2obyE1 ALA 96 H -0.01 0.68 -0.27 -0.55 8.40 8.26 2obyE1 ALA 96 HA 0.00 0.05 0.58 -0.75 4.34 4.22 2obyE1 ALA 96 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 2obyE1 GLN 97 H 0.02 0.54 0.26 -0.55 8.47 8.74 2obyE1 GLN 97 HA -0.13 0.09 0.30 -0.75 4.36 3.86 2obyE1 GLN 97 HB2 0.11 -0.06 0.21 -0.04 2.15 2.37 2obyE1 GLN 97 HB3 -0.17 -0.01 0.09 -0.04 2.02 1.88 2obyE1 GLN 97 HG2 -0.06 0.28 0.15 -0.04 2.40 2.73 2obyE1 GLN 97 HG3 -0.01 -0.02 0.17 -0.04 2.39 2.49 2obyE1 GLN 97 HE21 0.04 -0.07 -0.05 -0.04 6.97 6.85 2obyE1 GLN 97 HE22 -0.00 0.29 -0.09 -0.04 7.69 7.85 2obyE1 TYR 98 H 0.12 0.14 -0.22 -0.55 8.29 7.78 2obyE1 TYR 98 HA -0.01 0.31 0.94 -0.75 4.56 5.05 2obyE1 TYR 98 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.98 2obyE1 TYR 98 HB3 -0.01 0.00 -0.10 -0.04 2.98 2.83 2obyE1 TYR 98 HD2 -0.01 -0.07 -0.20 -0.04 7.15 6.83 2obyE1 TYR 98 HE2 -0.00 -0.05 -0.04 -0.04 6.85 6.72 2obyE1 VAL 99 H 0.07 0.35 0.23 -0.55 8.24 8.34 2obyE1 VAL 99 HA 0.03 0.14 0.78 -0.75 4.13 4.34 2obyE1 VAL 99 HB -0.00 0.28 -0.15 -0.04 2.12 2.21 2obyE1 VAL 99 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.71 2obyE1 VAL 99 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2obyE1 THR 100 H 0.01 0.17 0.10 -0.55 8.28 8.01 2obyE1 THR 100 HA -0.00 0.24 0.76 -0.75 4.39 4.63 2obyE1 THR 100 HB 0.00 0.01 -0.13 -0.04 4.32 4.16 2obyE1 THR 100 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.17 2obyE1 VAL 101 H -0.04 0.52 0.15 -0.55 8.24 8.33 2obyE1 VAL 101 HA -0.04 0.23 0.81 -0.75 4.13 4.38 2obyE1 VAL 101 HB -0.11 -0.10 -0.14 -0.04 2.12 1.73 2obyE1 VAL 101 HG13 -0.12 0.04 -0.30 -0.04 0.97 0.55 2obyE1 VAL 101 HG23 -0.07 0.02 -0.52 -0.04 0.95 0.34 2obyE1 PRO 102 HA -0.02 0.18 0.82 -0.51 4.44 4.91 2obyE1 PRO 102 HB2 -0.01 -0.14 0.12 -0.04 2.28 2.21 2obyE1 PRO 102 HB3 0.00 0.11 0.19 -0.04 2.02 2.29 2obyE1 PRO 102 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 2obyE1 PRO 102 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 2obyE1 PRO 102 HD2 -0.03 0.14 0.21 -0.04 3.68 3.97 2obyE1 PRO 102 HD3 -0.02 0.21 0.10 -0.04 3.65 3.90 2obyE1 GLU 103 H -0.01 0.34 0.18 -0.55 8.60 8.56 2obyE1 GLU 103 HA -0.15 0.11 0.15 -0.75 4.29 3.64 2obyE1 GLU 103 HB2 0.12 0.04 0.04 -0.04 2.09 2.25 2obyE1 GLU 103 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2obyE1 GLU 103 HG2 0.04 0.09 0.10 -0.04 2.34 2.54 2obyE1 GLU 103 HG3 0.10 0.10 -0.12 -0.04 2.34 2.37 2obyE1 GLY 104 H 0.03 0.05 -0.17 -0.55 8.43 7.79 2obyE1 GLY 104 HA2 0.10 0.09 0.43 -0.51 4.01 4.12 2obyE1 GLY 104 HA3 0.05 -0.02 0.30 -0.51 4.01 3.83 2obyE1 LEU 105 H -0.00 0.15 -0.21 -0.55 8.37 7.76 2obyE1 LEU 105 HA 0.02 0.03 0.26 -0.75 4.35 3.90 2obyE1 LEU 105 HB2 -0.04 0.12 0.03 -0.04 1.64 1.71 2obyE1 LEU 105 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 2obyE1 LEU 105 HG 0.00 -0.08 0.05 -0.04 1.64 1.57 2obyE1 LEU 105 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2obyE1 LEU 105 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 2obyE1 LEU 106 H -0.09 0.15 -0.61 -0.55 8.37 7.28 2obyE1 LEU 106 HA -0.22 -0.01 0.41 -0.75 4.35 3.78 2obyE1 LEU 106 HB2 -0.43 -0.06 0.00 -0.04 1.64 1.10 2obyE1 LEU 106 HB3 -0.79 0.04 0.02 -0.04 1.64 0.86 2obyE1 LEU 106 HG -0.90 0.07 -0.18 -0.04 1.64 0.59 2obyE1 LEU 106 HD13 -0.34 -0.02 -0.26 -0.04 0.93 0.26 2obyE1 LEU 106 HD23 -1.78 -0.03 -0.15 -0.04 0.89 -1.12 2obyE1 MET 107 H -0.09 0.83 0.51 -0.55 8.47 9.17 2obyE1 MET 107 HA 0.20 0.19 0.91 -0.75 4.52 5.07 2obyE1 MET 107 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 2obyE1 MET 107 HB3 0.07 0.05 0.05 -0.04 2.03 2.16 2obyE1 MET 107 HG2 0.12 0.01 -0.01 -0.04 2.63 2.70 2obyE1 MET 107 HG3 0.05 0.17 -0.20 -0.04 2.56 2.54 2obyE1 MET 107 HE3 0.20 -0.00 -0.08 -0.04 2.10 2.18 2obyE1 PRO 108 HA 0.32 0.12 0.62 -0.51 4.44 4.99 2obyE1 PRO 108 HB2 0.07 0.06 -0.06 -0.04 2.28 2.30 2obyE1 PRO 108 HB3 0.16 0.02 0.08 -0.04 2.02 2.24 2obyE1 PRO 108 HG2 0.05 0.02 -0.03 -0.04 2.03 2.02 2obyE1 PRO 108 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 2obyE1 PRO 108 HD2 0.12 0.07 0.22 -0.04 3.68 4.04 2obyE1 PRO 108 HD3 0.26 0.19 0.21 -0.04 3.65 4.27 2obyE1 ILE 109 H 0.06 0.18 0.08 -0.55 8.25 8.02 2obyE1 ILE 109 HA -0.07 0.14 0.58 -0.75 4.18 4.08 2obyE1 ILE 109 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 2obyE1 ILE 109 HG12 -0.07 0.03 -0.24 -0.04 1.49 1.17 2obyE1 ILE 109 HG13 -0.02 0.01 -0.27 -0.04 1.21 0.89 2obyE1 ILE 109 HG23 -0.07 0.04 -0.21 -0.04 0.93 0.65 2obyE1 ILE 109 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.61 2obyE1 PRO 110 HA -0.03 0.03 0.33 -0.51 4.44 4.27 2obyE1 PRO 110 HB2 -0.05 0.04 -0.20 -0.04 2.28 2.03 2obyE1 PRO 110 HB3 0.01 0.04 -0.07 -0.04 2.02 1.96 2obyE1 PRO 110 HG2 -0.36 0.01 -0.01 -0.04 2.03 1.62 2obyE1 PRO 110 HG3 -0.12 0.11 0.03 -0.04 2.03 2.01 2obyE1 PRO 110 HD2 -0.18 -0.01 0.11 -0.04 3.68 3.56 2obyE1 PRO 110 HD3 -0.15 0.32 0.25 -0.04 3.65 4.03 2obyE1 GLU 111 H -0.02 0.13 0.13 -0.55 8.60 8.29 2obyE1 GLU 111 HA -0.02 0.03 0.50 -0.75 4.29 4.05 2obyE1 GLU 111 HB2 -0.02 0.05 0.18 -0.04 2.09 2.27 2obyE1 GLU 111 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 2obyE1 GLU 111 HG2 -0.02 0.01 0.05 -0.04 2.34 2.35 2obyE1 GLU 111 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2obyE1 GLY 112 H -0.01 0.11 0.17 -0.55 8.43 8.15 2obyE1 GLY 112 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.75 2obyE1 GLY 112 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 2obyE1 LEU 113 H -0.02 0.31 -0.20 -0.55 8.37 7.91 2obyE1 LEU 113 HA -0.01 0.14 0.84 -0.75 4.35 4.56 2obyE1 LEU 113 HB2 -0.05 0.20 -0.15 -0.04 1.64 1.59 2obyE1 LEU 113 HB3 -0.06 -0.07 -0.16 -0.04 1.64 1.31 2obyE1 LEU 113 HG -0.01 -0.07 -0.06 -0.04 1.64 1.45 2obyE1 LEU 113 HD13 0.02 0.08 -0.43 -0.04 0.93 0.56 2obyE1 LEU 113 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.63 2obyE1 THR 114 H -0.02 0.12 0.13 -0.55 8.28 7.96 2obyE1 THR 114 HA -0.02 0.21 0.61 -0.75 4.39 4.43 2obyE1 THR 114 HB -0.02 -0.18 0.08 -0.04 4.32 4.16 2obyE1 THR 114 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.19 2obyE1 LEU 115 H -0.03 0.21 0.12 -0.55 8.37 8.12 2obyE1 LEU 115 HA -0.07 0.13 0.36 -0.75 4.35 4.02 2obyE1 LEU 115 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 2obyE1 LEU 115 HB3 -0.06 0.05 -0.07 -0.04 1.64 1.52 2obyE1 LEU 115 HG -0.07 -0.00 0.07 -0.04 1.64 1.60 2obyE1 LEU 115 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 2obyE1 LEU 115 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.62 2obyE1 THR 116 H -0.02 0.06 -0.25 -0.55 8.28 7.52 2obyE1 THR 116 HA -0.02 0.13 0.39 -0.75 4.39 4.13 2obyE1 THR 116 HB -0.01 -0.05 -0.02 -0.04 4.32 4.20 2obyE1 THR 116 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 2obyE1 GLN 117 H -0.02 0.01 -0.26 -0.55 8.47 7.66 2obyE1 GLN 117 HA 0.00 0.06 0.28 -0.75 4.36 3.94 2obyE1 GLN 117 HB2 -0.03 0.08 0.11 -0.04 2.15 2.26 2obyE1 GLN 117 HB3 -0.02 0.11 -0.04 -0.04 2.02 2.03 2obyE1 GLN 117 HG2 0.01 0.07 0.00 -0.04 2.40 2.43 2obyE1 GLN 117 HG3 -0.01 -0.14 0.05 -0.04 2.39 2.26 2obyE1 GLN 117 HE21 0.02 0.10 0.03 -0.04 6.97 7.08 2obyE1 GLN 117 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 2obyE1 ALA 118 H -0.06 0.57 -0.26 -0.55 8.40 8.10 2obyE1 ALA 118 HA -0.17 0.07 0.31 -0.75 4.34 3.79 2obyE1 ALA 118 HB3 -0.11 0.03 -0.05 -0.04 1.41 1.25 2obyE1 ALA 119 H -0.04 0.37 -0.51 -0.55 8.40 7.67 2obyE1 ALA 119 HA -0.04 -0.00 0.24 -0.75 4.34 3.78 2obyE1 ALA 119 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 2obyE1 ALA 120 H -0.00 0.48 -0.61 -0.55 8.40 7.72 2obyE1 ALA 120 HA 0.08 -0.01 0.53 -0.75 4.34 4.18 2obyE1 ALA 120 HB3 0.10 0.03 -0.07 -0.04 1.41 1.44 2obyE1 ILE 121 H -0.03 0.52 -0.38 -0.55 8.25 7.81 2obyE1 ILE 121 HA 0.16 0.08 0.48 -0.75 4.18 4.15 2obyE1 ILE 121 HB -0.22 0.20 0.11 -0.04 1.89 1.94 2obyE1 ILE 121 HG12 -0.61 -0.05 -0.12 -0.04 1.49 0.67 2obyE1 ILE 121 HG13 -0.30 0.06 -0.03 -0.04 1.21 0.90 2obyE1 ILE 121 HG23 -0.31 -0.02 -0.21 -0.04 0.93 0.35 2obyE1 ILE 121 HD13 -1.23 0.01 -0.06 -0.04 0.88 -0.45 2obyE1 PRO 122 HA -0.10 0.09 0.14 -0.51 4.44 4.06 2obyE1 PRO 122 HB2 -0.02 -0.11 0.14 -0.04 2.28 2.25 2obyE1 PRO 122 HB3 -0.06 0.06 -0.15 -0.04 2.02 1.83 2obyE1 PRO 122 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 2obyE1 PRO 122 HG3 -0.07 0.09 -0.06 -0.04 2.03 1.95 2obyE1 PRO 122 HD2 -0.00 0.17 -0.15 -0.04 3.68 3.65 2obyE1 PRO 122 HD3 -0.07 0.36 0.14 -0.04 3.65 4.04 2obyE1 GLU 123 H 0.02 0.19 -0.04 -0.55 8.60 8.23 2obyE1 GLU 123 HA 0.01 0.08 0.24 -0.75 4.29 3.87 2obyE1 GLU 123 HB2 0.01 0.12 -0.01 -0.04 2.09 2.16 2obyE1 GLU 123 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 2obyE1 GLU 123 HG2 0.01 -0.10 -0.02 -0.04 2.34 2.19 2obyE1 GLU 123 HG3 0.03 -0.03 -0.14 -0.04 2.34 2.16 2obyE1 ALA 124 H 0.13 0.18 -0.43 -0.55 8.40 7.73 2obyE1 ALA 124 HA 0.03 -0.08 0.35 -0.75 4.34 3.88 2obyE1 ALA 124 HB3 0.13 0.13 -0.03 -0.04 1.41 1.61 2obyE1 TRP 125 H 0.43 0.69 0.01 -0.55 7.97 8.55 2obyE1 TRP 125 HA 0.13 0.03 0.54 -0.75 4.62 4.57 2obyE1 TRP 125 HB2 0.11 0.18 0.07 -0.04 3.23 3.55 2obyE1 TRP 125 HB3 0.40 -0.02 -0.04 -0.04 3.23 3.52 2obyE1 TRP 125 HD1 0.12 0.13 0.18 -0.04 7.22 7.61 2obyE1 TRP 125 HE1 0.19 -0.05 -0.03 -0.04 10.20 10.27 2obyE1 TRP 125 HE3 0.27 -0.04 -0.07 -0.04 7.59 7.72 2obyE1 TRP 125 HZ2 0.14 0.27 -0.08 -0.04 7.44 7.73 2obyE1 TRP 125 HZ3 -0.06 0.03 -0.06 -0.04 7.13 6.99 2obyE1 TRP 125 HH2 -0.05 0.02 0.02 -0.04 7.19 7.15 2obyE1 LEU 126 H -0.01 0.79 0.08 -0.55 8.37 8.69 2obyE1 LEU 126 HA -0.20 0.07 0.45 -0.75 4.35 3.92 2obyE1 LEU 126 HB2 -0.07 0.07 0.02 -0.04 1.64 1.62 2obyE1 LEU 126 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 2obyE1 LEU 126 HG -0.51 0.03 0.02 -0.04 1.64 1.14 2obyE1 LEU 126 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 2obyE1 LEU 126 HD23 -0.54 0.00 -0.06 -0.04 0.89 0.25 2obyE1 THR 127 H 0.04 0.33 -0.34 -0.55 8.28 7.76 2obyE1 THR 127 HA 0.04 0.04 0.51 -0.75 4.39 4.22 2obyE1 THR 127 HB 0.01 0.11 0.14 -0.04 4.32 4.53 2obyE1 THR 127 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 2obyE1 ALA 128 H 0.01 0.45 -0.10 -0.55 8.40 8.22 2obyE1 ALA 128 HA -0.09 -0.04 0.32 -0.75 4.34 3.78 2obyE1 ALA 128 HB3 -0.09 0.05 0.12 -0.04 1.41 1.44 2obyE1 PHE 129 H 0.33 0.78 -0.25 -0.55 8.34 8.65 2obyE1 PHE 129 HA 0.25 0.03 0.45 -0.75 4.62 4.59 2obyE1 PHE 129 HB2 0.49 0.04 0.05 -0.04 3.15 3.69 2obyE1 PHE 129 HB3 0.22 0.06 0.13 -0.04 3.06 3.42 2obyE1 PHE 129 HD2 0.19 0.04 -0.06 -0.04 7.28 7.41 2obyE1 PHE 129 HE2 -0.17 0.05 -0.06 -0.04 7.38 7.16 2obyE1 PHE 129 HZ -0.05 0.03 -0.12 -0.04 7.32 7.14 2obyE1 GLN 130 H 0.17 0.56 -0.17 -0.55 8.47 8.48 2obyE1 GLN 130 HA -0.08 -0.04 0.45 -0.75 4.36 3.93 2obyE1 GLN 130 HB2 0.12 0.08 0.16 -0.04 2.15 2.47 2obyE1 GLN 130 HB3 0.05 0.07 0.22 -0.04 2.02 2.31 2obyE1 GLN 130 HG2 0.07 -0.02 -0.30 -0.04 2.40 2.10 2obyE1 GLN 130 HG3 0.18 -0.00 -0.03 -0.04 2.39 2.50 2obyE1 GLN 130 HE21 0.09 0.02 -0.26 -0.04 6.97 6.78 2obyE1 GLN 130 HE22 0.31 0.03 -0.08 -0.04 7.69 7.90 2obyE1 LEU 131 H -0.06 0.76 -0.14 -0.55 8.37 8.38 2obyE1 LEU 131 HA -0.08 -0.00 0.22 -0.75 4.35 3.74 2obyE1 LEU 131 HB2 -0.18 0.10 -0.01 -0.04 1.64 1.51 2obyE1 LEU 131 HB3 -0.20 -0.05 -0.08 -0.04 1.64 1.28 2obyE1 LEU 131 HG -0.25 0.17 -0.12 -0.04 1.64 1.40 2obyE1 LEU 131 HD13 -1.19 -0.03 -0.16 -0.04 0.93 -0.50 2obyE1 LEU 131 HD23 -0.17 -0.02 -0.16 -0.04 0.89 0.49 2obyE1 LEU 132 H -0.08 0.40 -0.34 -0.55 8.37 7.81 2obyE1 LEU 132 HA -0.12 0.07 0.42 -0.75 4.35 3.97 2obyE1 LEU 132 HB2 -0.05 0.06 0.14 -0.04 1.64 1.75 2obyE1 LEU 132 HB3 -0.32 0.01 -0.08 -0.04 1.64 1.21 2obyE1 LEU 132 HG -0.07 -0.00 -0.02 -0.04 1.64 1.51 2obyE1 LEU 132 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2obyE1 LEU 132 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.64 2obyE1 HIS 133 H -0.19 0.55 0.07 -0.55 8.41 8.30 2obyE1 HIS 133 HA -0.12 0.04 0.56 -0.75 4.63 4.36 2obyE1 HIS 133 HB2 -0.81 0.05 0.16 -0.04 3.26 2.62 2obyE1 HIS 133 HB3 -0.23 0.02 -0.03 -0.04 3.20 2.92 2obyE1 HIS 133 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.96 2obyE1 HIS 133 HE1 0.14 0.04 -0.08 -0.04 7.75 7.80 2obyE1 LEU 134 H -0.24 0.22 0.15 -0.55 8.37 7.95 2obyE1 LEU 134 HA -0.04 0.10 0.35 -0.75 4.35 4.00 2obyE1 LEU 134 HB2 -0.07 0.04 0.15 -0.04 1.64 1.71 2obyE1 LEU 134 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 2obyE1 LEU 134 HG -0.31 -0.01 0.04 -0.04 1.64 1.32 2obyE1 LEU 134 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 2obyE1 LEU 134 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 2obyE1 VAL 135 H -0.05 0.31 -0.20 -0.55 8.24 7.75 2obyE1 VAL 135 HA 0.02 0.14 0.71 -0.75 4.13 4.25 2obyE1 VAL 135 HB -0.02 0.05 0.02 -0.04 2.12 2.14 2obyE1 VAL 135 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 2obyE1 VAL 135 HG23 0.05 -0.02 -0.18 -0.04 0.95 0.76 2obyE1 GLY 136 H -0.05 0.15 -0.28 -0.55 8.43 7.71 2obyE1 GLY 136 HA2 0.01 0.01 0.48 -0.51 4.01 4.00 2obyE1 GLY 136 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 2obyE1 ASN 137 H -0.05 0.02 -0.34 -0.55 8.53 7.61 2obyE1 ASN 137 HA -0.04 0.09 0.42 -0.75 4.76 4.47 2obyE1 ASN 137 HB2 -0.01 0.11 -0.04 -0.04 2.88 2.91 2obyE1 ASN 137 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 2obyE1 ASN 137 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 2obyE1 ASN 137 HD22 0.01 0.03 0.06 -0.04 7.74 7.79 2obyE1 VAL 138 H -0.21 0.16 0.01 -0.55 8.24 7.65 2obyE1 VAL 138 HA -0.08 0.06 0.39 -0.75 4.13 3.75 2obyE1 VAL 138 HB -0.38 -0.06 -0.07 -0.04 2.12 1.57 2obyE1 VAL 138 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 2obyE1 VAL 138 HG23 -0.18 0.08 -0.07 -0.04 0.95 0.74 2obyE1 GLN 139 H -0.05 0.11 0.16 -0.55 8.47 8.14 2obyE1 GLN 139 HA -0.01 0.18 0.82 -0.75 4.36 4.59 2obyE1 GLN 139 HB2 -0.02 -0.02 -0.01 -0.04 2.15 2.06 2obyE1 GLN 139 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 2obyE1 GLN 139 HG2 -0.02 0.18 -0.17 -0.04 2.40 2.35 2obyE1 GLN 139 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.30 2obyE1 GLN 139 HE21 0.02 -0.09 -0.12 -0.04 6.97 6.74 2obyE1 GLN 139 HE22 -0.01 0.12 -0.52 -0.04 7.69 7.24 2obyE1 ALA 140 H -0.01 0.08 0.14 -0.55 8.40 8.07 2obyE1 ALA 140 HA -0.03 0.18 0.42 -0.75 4.34 4.15 2obyE1 ALA 140 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 2obyE1 GLY 141 H -0.07 0.58 0.34 -0.55 8.43 8.73 2obyE1 GLY 141 HA2 -0.13 0.00 0.38 -0.51 4.01 3.75 2obyE1 GLY 141 HA3 -0.08 0.09 0.67 -0.51 4.01 4.18 2obyE1 ASP 142 H -0.09 0.31 -0.17 -0.55 8.40 7.90 2obyE1 ASP 142 HA -0.08 0.09 0.49 -0.75 4.63 4.37 2obyE1 ASP 142 HB2 -0.05 0.04 0.04 -0.04 2.71 2.69 2obyE1 ASP 142 HB3 -0.01 -0.03 -0.09 -0.04 2.70 2.53 2obyE1 TYR 143 H 0.09 0.16 0.25 -0.55 8.29 8.24 2obyE1 TYR 143 HA 0.04 0.32 0.95 -0.75 4.56 5.11 2obyE1 TYR 143 HB2 0.05 -0.05 0.27 -0.04 3.06 3.29 2obyE1 TYR 143 HB3 0.07 -0.04 0.00 -0.04 2.98 2.98 2obyE1 TYR 143 HD2 0.11 0.03 0.02 -0.04 7.15 7.26 2obyE1 TYR 143 HE2 0.16 0.00 -0.02 -0.04 6.85 6.95 2obyE1 VAL 144 H 0.07 0.75 0.30 -0.55 8.24 8.80 2obyE1 VAL 144 HA 0.04 0.26 1.03 -0.75 4.13 4.70 2obyE1 VAL 144 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 2obyE1 VAL 144 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 2obyE1 VAL 144 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.70 2obyE1 LEU 145 H 0.01 0.82 0.43 -0.55 8.37 9.08 2obyE1 LEU 145 HA -0.07 0.26 0.96 -0.75 4.35 4.74 2obyE1 LEU 145 HB2 0.00 0.05 0.00 -0.04 1.64 1.65 2obyE1 LEU 145 HB3 -0.06 -0.07 0.19 -0.04 1.64 1.66 2obyE1 LEU 145 HG -0.60 -0.12 -0.30 -0.04 1.64 0.58 2obyE1 LEU 145 HD13 -0.01 0.04 -0.16 -0.04 0.93 0.76 2obyE1 LEU 145 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.82 2obyE1 ILE 146 H -0.13 0.95 0.36 -0.55 8.25 8.88 2obyE1 ILE 146 HA -0.05 0.14 0.93 -0.75 4.18 4.44 2obyE1 ILE 146 HB -0.07 -0.02 0.11 -0.04 1.89 1.87 2obyE1 ILE 146 HG12 -0.03 0.00 -0.20 -0.04 1.49 1.22 2obyE1 ILE 146 HG13 -0.05 0.06 -0.25 -0.04 1.21 0.92 2obyE1 ILE 146 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 2obyE1 ILE 146 HD13 -0.06 0.03 -0.24 -0.04 0.88 0.57 2obyE1 HIS 147 H 0.01 0.49 0.24 -0.55 8.41 8.60 2obyE1 HIS 147 HA -0.02 0.10 0.82 -0.75 4.63 4.78 2obyE1 HIS 147 HB2 -0.02 -0.04 0.21 -0.04 3.26 3.37 2obyE1 HIS 147 HB3 -0.11 -0.07 0.07 -0.04 3.20 3.04 2obyE1 HIS 147 HD2 0.12 0.03 -0.18 -0.04 6.97 6.90 2obyE1 HIS 147 HE1 -1.78 0.01 -0.14 -0.04 7.75 5.80 2obyE1 ALA 148 H 0.09 0.25 0.28 -0.55 8.40 8.47 2obyE1 ALA 148 HA 0.06 0.03 0.42 -0.75 4.34 4.09 2obyE1 ALA 148 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 2obyE1 GLY 149 H 0.04 0.28 -0.08 -0.55 8.43 8.13 2obyE1 GLY 149 HA2 -0.00 0.11 -0.02 -0.51 4.01 3.58 2obyE1 GLY 149 HA3 -0.01 0.08 0.14 -0.51 4.01 3.71 2obyE1 LEU 150 H 0.02 -0.00 -0.48 -0.55 8.37 7.36 2obyE1 LEU 150 HA 0.00 0.28 0.73 -0.75 4.35 4.61 2obyE1 LEU 150 HB2 0.02 -0.09 -0.00 -0.04 1.64 1.52 2obyE1 LEU 150 HB3 0.02 0.05 0.13 -0.04 1.64 1.80 2obyE1 LEU 150 HG -0.00 0.07 -0.46 -0.04 1.64 1.20 2obyE1 LEU 150 HD13 0.01 -0.08 -0.29 -0.04 0.93 0.53 2obyE1 LEU 150 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2obyE1 SER 151 H 0.01 0.37 -0.16 -0.55 8.46 8.14 2obyE1 SER 151 HA 0.03 0.25 0.72 -0.75 4.49 4.74 2obyE1 SER 151 HB2 0.02 -0.10 0.22 -0.04 3.95 4.05 2obyE1 SER 151 HB3 0.02 0.05 0.17 -0.04 3.93 4.13 2obyE1 GLY 152 H 0.03 0.16 0.10 -0.55 8.43 8.17 2obyE1 GLY 152 HA2 0.03 0.13 0.26 -0.51 4.01 3.92 2obyE1 GLY 152 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 2obyE1 VAL 153 H 0.02 0.03 -0.06 -0.55 8.24 7.68 2obyE1 VAL 153 HA -0.09 0.28 0.61 -0.75 4.13 4.18 2obyE1 VAL 153 HB 0.12 -0.04 0.05 -0.04 2.12 2.22 2obyE1 VAL 153 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2obyE1 VAL 153 HG23 0.09 0.01 0.07 -0.04 0.95 1.07 2obyE1 GLY 154 H -0.00 -0.05 -0.32 -0.55 8.43 7.51 2obyE1 GLY 154 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 2obyE1 GLY 154 HA3 -0.02 0.01 0.17 -0.51 4.01 3.67 2obyE1 THR 155 H -0.06 0.61 -0.19 -0.55 8.28 8.09 2obyE1 THR 155 HA -0.07 0.09 0.34 -0.75 4.39 4.00 2obyE1 THR 155 HB 0.01 0.03 0.02 -0.04 4.32 4.34 2obyE1 THR 155 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.04 2obyE1 ALA 156 H -0.39 0.18 -0.50 -0.55 8.40 7.15 2obyE1 ALA 156 HA -1.82 0.13 0.65 -0.75 4.34 2.54 2obyE1 ALA 156 HB3 -1.39 0.02 0.01 -0.04 1.41 0.02 2obyE1 ALA 157 H -0.30 0.59 0.02 -0.55 8.40 8.16 2obyE1 ALA 157 HA -0.14 -0.04 0.28 -0.75 4.34 3.68 2obyE1 ALA 157 HB3 -0.10 0.01 0.09 -0.04 1.41 1.38 2obyE1 ILE 158 H -0.14 0.60 -0.22 -0.55 8.25 7.93 2obyE1 ILE 158 HA -0.06 -0.05 0.24 -0.75 4.18 3.56 2obyE1 ILE 158 HB -0.07 0.11 -0.02 -0.04 1.89 1.87 2obyE1 ILE 158 HG12 -0.06 -0.11 -0.09 -0.04 1.49 1.18 2obyE1 ILE 158 HG13 -0.07 0.17 -0.02 -0.04 1.21 1.25 2obyE1 ILE 158 HG23 -0.04 0.03 -0.36 -0.04 0.93 0.52 2obyE1 ILE 158 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 2obyE1 GLN 159 H -0.13 0.34 -0.30 -0.55 8.47 7.83 2obyE1 GLN 159 HA 0.02 0.19 0.52 -0.75 4.36 4.34 2obyE1 GLN 159 HB2 0.12 0.01 0.18 -0.04 2.15 2.42 2obyE1 GLN 159 HB3 0.18 0.01 0.07 -0.04 2.02 2.24 2obyE1 GLN 159 HG2 0.07 0.16 0.07 -0.04 2.40 2.66 2obyE1 GLN 159 HG3 0.01 0.13 0.15 -0.04 2.39 2.64 2obyE1 GLN 159 HE21 0.42 0.40 0.24 -0.04 6.97 7.99 2obyE1 GLN 159 HE22 0.23 0.13 0.15 -0.04 7.69 8.16 2obyE1 LEU 160 H -0.04 0.47 0.00 -0.55 8.37 8.25 2obyE1 LEU 160 HA 0.15 0.06 0.40 -0.75 4.35 4.21 2obyE1 LEU 160 HB2 0.05 0.02 -0.02 -0.04 1.64 1.66 2obyE1 LEU 160 HB3 0.24 -0.02 -0.09 -0.04 1.64 1.73 2obyE1 LEU 160 HG 0.21 0.09 -0.04 -0.04 1.64 1.86 2obyE1 LEU 160 HD13 0.40 -0.04 -0.20 -0.04 0.93 1.06 2obyE1 LEU 160 HD23 0.43 0.00 -0.05 -0.04 0.89 1.23 2obyE1 THR 161 H -0.01 0.60 -0.24 -0.55 8.28 8.08 2obyE1 THR 161 HA -0.03 -0.02 0.36 -0.75 4.39 3.95 2obyE1 THR 161 HB -0.03 0.21 0.00 -0.04 4.32 4.46 2obyE1 THR 161 HG23 -0.03 0.00 -0.39 -0.04 1.22 0.76 2obyE1 ARG 162 H -0.00 0.33 -0.29 -0.55 8.46 7.94 2obyE1 ARG 162 HA -0.01 0.20 0.54 -0.75 4.34 4.31 2obyE1 ARG 162 HB2 -0.00 0.17 0.28 -0.04 1.90 2.31 2obyE1 ARG 162 HB3 0.01 0.06 0.15 -0.04 1.80 1.97 2obyE1 ARG 162 HG2 0.00 0.02 0.13 -0.04 1.67 1.79 2obyE1 ARG 162 HG3 -0.00 -0.09 0.09 -0.04 1.67 1.63 2obyE1 ARG 162 HD2 -0.01 -0.01 0.17 -0.04 3.22 3.33 2obyE1 ARG 162 HD3 -0.01 0.00 0.18 -0.04 3.22 3.35 2obyE1 MET 163 H 0.02 0.52 -0.06 -0.55 8.47 8.40 2obyE1 MET 163 HA -0.03 0.06 0.55 -0.75 4.52 4.35 2obyE1 MET 163 HB2 -0.02 0.07 0.10 -0.04 2.15 2.26 2obyE1 MET 163 HB3 0.01 0.01 0.10 -0.04 2.03 2.11 2obyE1 MET 163 HG2 -0.16 -0.01 -0.04 -0.04 2.63 2.37 2obyE1 MET 163 HG3 -0.17 -0.03 0.10 -0.04 2.56 2.42 2obyE1 MET 163 HE3 -0.11 -0.02 0.02 -0.04 2.10 1.95 2obyE1 ALA 164 H 0.04 0.50 -0.22 -0.55 8.40 8.17 2obyE1 ALA 164 HA 0.09 0.04 0.49 -0.75 4.34 4.21 2obyE1 ALA 164 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 2obyE1 GLY 165 H -0.00 0.28 -0.74 -0.55 8.43 7.42 2obyE1 GLY 165 HA2 -0.01 0.09 0.27 -0.51 4.01 3.84 2obyE1 GLY 165 HA3 -0.01 -0.01 0.55 -0.51 4.01 4.03 2obyE1 ALA 166 H -0.03 0.55 0.13 -0.55 8.40 8.51 2obyE1 ALA 166 HA -0.08 -0.06 0.89 -0.75 4.34 4.34 2obyE1 ALA 166 HB3 -0.05 0.06 -0.04 -0.04 1.41 1.34 2obyE1 ILE 167 H -0.12 0.71 0.22 -0.55 8.25 8.51 2obyE1 ILE 167 HA -0.01 0.23 0.82 -0.75 4.18 4.46 2obyE1 ILE 167 HB -0.11 -0.06 0.16 -0.04 1.89 1.83 2obyE1 ILE 167 HG12 -0.05 0.05 -0.11 -0.04 1.49 1.34 2obyE1 ILE 167 HG13 -0.23 -0.01 -0.11 -0.04 1.21 0.82 2obyE1 ILE 167 HG23 0.26 -0.01 -0.08 -0.04 0.93 1.05 2obyE1 ILE 167 HD13 -0.32 -0.01 -0.05 -0.04 0.88 0.46 2obyE1 PRO 168 HA -0.01 0.15 0.84 -0.51 4.44 4.91 2obyE1 PRO 168 HB2 -0.05 -0.10 -0.04 -0.04 2.28 2.04 2obyE1 PRO 168 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 2obyE1 PRO 168 HG2 -0.04 -0.03 0.24 -0.04 2.03 2.15 2obyE1 PRO 168 HG3 -0.03 0.24 0.09 -0.04 2.03 2.30 2obyE1 PRO 168 HD2 -0.01 0.00 0.36 -0.04 3.68 3.99 2obyE1 PRO 168 HD3 -0.01 0.44 0.27 -0.04 3.65 4.30 2obyE1 LEU 169 H -0.03 0.91 0.47 -0.55 8.37 9.17 2obyE1 LEU 169 HA -0.22 0.16 1.00 -0.75 4.35 4.54 2obyE1 LEU 169 HB2 -0.01 -0.08 0.11 -0.04 1.64 1.62 2obyE1 LEU 169 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.48 2obyE1 LEU 169 HG 0.08 0.08 -0.20 -0.04 1.64 1.56 2obyE1 LEU 169 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.86 2obyE1 LEU 169 HD23 -0.39 0.02 -0.17 -0.04 0.89 0.31 2obyE1 VAL 170 H -0.24 0.78 0.42 -0.55 8.24 8.64 2obyE1 VAL 170 HA -0.10 0.26 0.91 -0.75 4.13 4.45 2obyE1 VAL 170 HB -0.12 -0.06 0.06 -0.04 2.12 1.96 2obyE1 VAL 170 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.75 2obyE1 VAL 170 HG23 -0.09 0.04 -0.15 -0.04 0.95 0.71 2obyE1 THR 171 H -0.02 0.48 0.34 -0.55 8.28 8.53 2obyE1 THR 171 HA 0.12 0.19 0.74 -0.75 4.39 4.69 2obyE1 THR 171 HB 0.23 -0.01 0.10 -0.04 4.32 4.60 2obyE1 THR 171 HG23 0.10 0.01 -0.14 -0.04 1.22 1.15 2obyE1 ALA 172 H 0.12 0.41 0.20 -0.55 8.40 8.59 2obyE1 ALA 172 HA 0.23 0.12 0.83 -0.75 4.34 4.77 2obyE1 ALA 172 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2obyE1 GLY 173 H 0.08 0.25 0.12 -0.55 8.43 8.34 2obyE1 GLY 173 HA2 -0.61 0.00 0.86 -0.51 4.01 3.75 2obyE1 GLY 173 HA3 -0.38 0.13 0.41 -0.51 4.01 3.66 2obyE1 SER 174 H -0.06 0.19 -0.27 -0.55 8.46 7.77 2obyE1 SER 174 HA -0.05 0.16 0.64 -0.75 4.49 4.48 2obyE1 SER 174 HB2 -0.03 0.30 -0.00 -0.04 3.95 4.18 2obyE1 SER 174 HB3 -0.02 -0.04 -0.16 -0.04 3.93 3.67 2obyE1 GLN 175 H -0.02 0.28 0.15 -0.55 8.47 8.32 2obyE1 GLN 175 HA -0.01 0.09 0.50 -0.75 4.36 4.18 2obyE1 GLN 175 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 2obyE1 GLN 175 HB3 -0.01 0.10 -0.03 -0.04 2.02 2.04 2obyE1 GLN 175 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.29 2obyE1 GLN 175 HG3 -0.01 0.09 0.02 -0.04 2.39 2.45 2obyE1 GLN 175 HE21 0.00 0.08 -0.03 -0.04 6.97 6.99 2obyE1 GLN 175 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.57 2obyE1 LYS 176 H -0.01 0.10 -0.08 -0.55 8.42 7.88 2obyE1 LYS 176 HA 0.00 0.16 0.50 -0.75 4.32 4.23 2obyE1 LYS 176 HB2 0.00 0.03 0.08 -0.04 1.87 1.95 2obyE1 LYS 176 HB3 0.00 -0.04 0.03 -0.04 1.79 1.75 2obyE1 LYS 176 HG2 0.01 0.04 -0.22 -0.04 1.46 1.25 2obyE1 LYS 176 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2obyE1 LYS 176 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2obyE1 LYS 176 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 2obyE1 LYS 176 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 2obyE1 LYS 176 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2obyE1 LYS 177 H -0.00 0.02 -0.41 -0.55 8.42 7.47 2obyE1 LYS 177 HA 0.01 0.20 0.50 -0.75 4.32 4.28 2obyE1 LYS 177 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2obyE1 LYS 177 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2obyE1 LYS 177 HG2 0.01 0.14 -0.06 -0.04 1.46 1.51 2obyE1 LYS 177 HG3 0.00 -0.09 -0.07 -0.04 1.46 1.26 2obyE1 LYS 177 HD2 0.00 0.11 -0.07 -0.04 1.69 1.70 2obyE1 LYS 177 HD3 0.02 -0.25 -0.05 -0.04 1.68 1.36 2obyE1 LYS 177 HE2 0.03 -0.16 -0.05 -0.04 2.99 2.76 2obyE1 LYS 177 HE3 0.02 0.18 -0.16 -0.04 2.99 2.99 2obyE1 LEU 178 H -0.01 0.43 -0.07 -0.55 8.37 8.17 2obyE1 LEU 178 HA -0.03 -0.00 0.31 -0.75 4.35 3.88 2obyE1 LEU 178 HB2 -0.02 0.06 0.06 -0.04 1.64 1.69 2obyE1 LEU 178 HB3 -0.04 0.07 -0.08 -0.04 1.64 1.54 2obyE1 LEU 178 HG -0.01 0.01 -0.10 -0.04 1.64 1.50 2obyE1 LEU 178 HD13 0.00 0.03 -0.35 -0.04 0.93 0.57 2obyE1 LEU 178 HD23 -0.03 -0.04 -0.22 -0.04 0.89 0.55 2obyE1 GLN 179 H -0.01 0.36 -0.39 -0.55 8.47 7.89 2obyE1 GLN 179 HA -0.02 0.10 0.59 -0.75 4.36 4.28 2obyE1 GLN 179 HB2 -0.00 0.10 0.09 -0.04 2.15 2.30 2obyE1 GLN 179 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.98 2obyE1 GLN 179 HG2 -0.01 0.00 0.03 -0.04 2.40 2.38 2obyE1 GLN 179 HG3 -0.01 0.03 0.04 -0.04 2.39 2.42 2obyE1 GLN 179 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2obyE1 GLN 179 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 2obyE1 MET 180 H -0.00 0.25 -0.31 -0.55 8.47 7.85 2obyE1 MET 180 HA 0.01 0.09 0.48 -0.75 4.52 4.34 2obyE1 MET 180 HB2 0.01 0.05 0.13 -0.04 2.15 2.29 2obyE1 MET 180 HB3 0.01 0.08 0.15 -0.04 2.03 2.23 2obyE1 MET 180 HG2 0.03 0.02 -0.02 -0.04 2.63 2.62 2obyE1 MET 180 HG3 0.02 -0.01 -0.18 -0.04 2.56 2.35 2obyE1 MET 180 HE3 0.04 0.02 -0.03 -0.04 2.10 2.08 2obyE1 ALA 181 H -0.02 0.37 -0.14 -0.55 8.40 8.07 2obyE1 ALA 181 HA -0.02 0.10 0.41 -0.75 4.34 4.08 2obyE1 ALA 181 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.29 2obyE1 GLU 182 H -0.03 0.27 -0.44 -0.55 8.60 7.86 2obyE1 GLU 182 HA -0.04 0.17 0.43 -0.75 4.29 4.09 2obyE1 GLU 182 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2obyE1 GLU 182 HB3 -0.02 0.14 0.10 -0.04 1.99 2.17 2obyE1 GLU 182 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.22 2obyE1 GLU 182 HG3 -0.03 0.09 0.03 -0.04 2.34 2.38 2obyE1 LYS 183 H -0.01 0.27 -0.23 -0.55 8.42 7.90 2obyE1 LYS 183 HA 0.00 0.07 0.51 -0.75 4.32 4.16 2obyE1 LYS 183 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2obyE1 LYS 183 HB3 0.01 -0.01 0.02 -0.04 1.79 1.78 2obyE1 LYS 183 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 2obyE1 LYS 183 HG3 0.00 0.11 0.06 -0.04 1.46 1.60 2obyE1 LYS 183 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2obyE1 LYS 183 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 2obyE1 LYS 183 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2obyE1 LYS 183 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2obyE1 LEU 184 H 0.00 0.28 -0.27 -0.55 8.37 7.83 2obyE1 LEU 184 HA 0.03 0.08 0.49 -0.75 4.35 4.19 2obyE1 LEU 184 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 2obyE1 LEU 184 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2obyE1 LEU 184 HG 0.02 0.10 0.01 -0.04 1.64 1.72 2obyE1 LEU 184 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 2obyE1 LEU 184 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 2obyE1 GLY 185 H -0.01 0.12 -0.43 -0.55 8.43 7.56 2obyE1 GLY 185 HA2 -0.00 0.06 0.16 -0.51 4.01 3.71 2obyE1 GLY 185 HA3 -0.00 0.18 0.79 -0.51 4.01 4.46 2obyE1 ALA 186 H -0.04 0.42 0.14 -0.55 8.40 8.37 2obyE1 ALA 186 HA -0.07 0.13 0.62 -0.75 4.34 4.27 2obyE1 ALA 186 HB3 -0.10 -0.06 -0.19 -0.04 1.41 1.02 2obyE1 ALA 187 H -0.08 0.54 0.35 -0.55 8.40 8.66 2obyE1 ALA 187 HA -0.02 0.08 0.47 -0.75 4.34 4.11 2obyE1 ALA 187 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2obyE1 ALA 188 H -0.30 0.23 -0.01 -0.55 8.40 7.77 2obyE1 ALA 188 HA -0.34 0.09 0.35 -0.75 4.34 3.69 2obyE1 ALA 188 HB3 -0.85 0.04 -0.03 -0.04 1.41 0.53 2obyE1 GLY 189 H -0.40 0.27 0.11 -0.55 8.43 7.86 2obyE1 GLY 189 HA2 -0.36 0.18 0.93 -0.51 4.01 4.26 2obyE1 GLY 189 HA3 -0.21 -0.00 0.24 -0.51 4.01 3.52 2obyE1 PHE 190 H -0.08 0.49 0.21 -0.55 8.34 8.40 2obyE1 PHE 190 HA 0.01 0.19 0.96 -0.75 4.62 5.03 2obyE1 PHE 190 HB2 0.08 -0.02 0.11 -0.04 3.15 3.28 2obyE1 PHE 190 HB3 0.09 -0.01 -0.16 -0.04 3.06 2.93 2obyE1 PHE 190 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 2obyE1 PHE 190 HE2 -0.02 0.05 -0.15 -0.04 7.38 7.21 2obyE1 PHE 190 HZ -0.05 0.14 -0.26 -0.04 7.32 7.12 2obyE1 ASN 191 H 0.15 0.24 0.09 -0.55 8.53 8.46 2obyE1 ASN 191 HA 0.01 0.30 0.77 -0.75 4.76 5.08 2obyE1 ASN 191 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 2obyE1 ASN 191 HB3 0.02 0.00 0.18 -0.04 2.79 2.95 2obyE1 ASN 191 HD21 -0.06 0.04 -0.14 -0.04 7.03 6.83 2obyE1 ASN 191 HD22 -0.03 0.07 -0.09 -0.04 7.74 7.65 2obyE1 TYR 192 H 0.04 0.44 0.26 -0.55 8.29 8.49 2obyE1 TYR 192 HA 0.12 0.20 0.35 -0.75 4.56 4.47 2obyE1 TYR 192 HB2 0.14 0.02 0.07 -0.04 3.06 3.25 2obyE1 TYR 192 HB3 0.16 -0.02 0.05 -0.04 2.98 3.13 2obyE1 TYR 192 HD2 0.13 0.04 -0.31 -0.04 7.15 6.97 2obyE1 TYR 192 HE2 0.07 -0.02 -0.11 -0.04 6.85 6.75 2obyE1 LYS 193 H -0.42 -0.00 -0.17 -0.55 8.42 7.28 2obyE1 LYS 193 HA 0.03 0.16 0.57 -0.75 4.32 4.32 2obyE1 LYS 193 HB2 -0.18 -0.06 -0.01 -0.04 1.87 1.58 2obyE1 LYS 193 HB3 -0.07 0.07 0.06 -0.04 1.79 1.81 2obyE1 LYS 193 HG2 -0.07 0.05 0.01 -0.04 1.46 1.42 2obyE1 LYS 193 HG3 -0.87 -0.16 0.05 -0.04 1.46 0.44 2obyE1 LYS 193 HD2 -0.18 0.07 0.06 -0.04 1.69 1.60 2obyE1 LYS 193 HD3 -0.07 0.03 0.04 -0.04 1.68 1.64 2obyE1 LYS 193 HE2 0.07 0.00 0.03 -0.04 2.99 3.05 2obyE1 LYS 193 HE3 -0.18 -0.12 0.09 -0.04 2.99 2.74 2obyE1 LYS 194 H -0.02 0.13 -0.40 -0.55 8.42 7.57 2obyE1 LYS 194 HA -0.01 0.19 0.74 -0.75 4.32 4.48 2obyE1 LYS 194 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 2obyE1 LYS 194 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 2obyE1 LYS 194 HG2 -0.04 -0.13 -0.16 -0.04 1.46 1.08 2obyE1 LYS 194 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 2obyE1 LYS 194 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2obyE1 LYS 194 HD3 -0.02 0.09 -0.08 -0.04 1.68 1.64 2obyE1 LYS 194 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2obyE1 LYS 194 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 2obyE1 GLU 195 H 0.04 0.47 0.13 -0.55 8.60 8.69 2obyE1 GLU 195 HA -0.02 0.20 0.82 -0.75 4.29 4.54 2obyE1 GLU 195 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.03 2obyE1 GLU 195 HB3 0.00 0.06 -0.14 -0.04 1.99 1.86 2obyE1 GLU 195 HG2 0.07 0.03 0.00 -0.04 2.34 2.40 2obyE1 GLU 195 HG3 0.02 -0.04 -0.37 -0.04 2.34 1.90 2obyE1 ASP 196 H -0.09 0.18 0.12 -0.55 8.40 8.05 2obyE1 ASP 196 HA -0.15 0.15 0.74 -0.75 4.63 4.61 2obyE1 ASP 196 HB2 -0.15 0.14 0.11 -0.04 2.71 2.76 2obyE1 ASP 196 HB3 -0.18 -0.01 0.17 -0.04 2.70 2.64 2obyE1 PHE 197 H -0.15 0.22 0.13 -0.55 8.34 7.99 2obyE1 PHE 197 HA -0.42 0.13 0.41 -0.75 4.62 3.99 2obyE1 PHE 197 HB2 0.05 0.08 -0.01 -0.04 3.15 3.22 2obyE1 PHE 197 HB3 0.02 0.03 -0.00 -0.04 3.06 3.06 2obyE1 PHE 197 HD2 -0.14 0.06 -0.19 -0.04 7.28 6.97 2obyE1 PHE 197 HE2 -0.60 0.07 -0.15 -0.04 7.38 6.66 2obyE1 PHE 197 HZ -0.23 -0.00 -0.12 -0.04 7.32 6.93 2obyE1 SER 198 H -0.90 0.03 -0.12 -0.55 8.46 6.92 2obyE1 SER 198 HA -0.28 0.18 0.42 -0.75 4.49 4.06 2obyE1 SER 198 HB2 -0.73 -0.06 0.14 -0.04 3.95 3.26 2obyE1 SER 198 HB3 -0.42 -0.08 0.06 -0.04 3.93 3.46 2obyE1 GLU 199 H -0.29 0.04 -0.22 -0.55 8.60 7.58 2obyE1 GLU 199 HA -0.15 0.15 0.34 -0.75 4.29 3.88 2obyE1 GLU 199 HB2 -0.17 0.00 0.05 -0.04 2.09 1.93 2obyE1 GLU 199 HB3 -0.12 0.07 -0.02 -0.04 1.99 1.88 2obyE1 GLU 199 HG2 -0.19 -0.11 0.01 -0.04 2.34 2.01 2obyE1 GLU 199 HG3 -0.13 0.04 0.00 -0.04 2.34 2.22 2obyE1 ALA 200 H -0.34 0.27 -0.24 -0.55 8.40 7.53 2obyE1 ALA 200 HA -0.18 0.10 0.48 -0.75 4.34 3.98 2obyE1 ALA 200 HB3 -0.90 0.01 0.01 -0.04 1.41 0.49 2obyE1 THR 201 H -0.30 0.43 -0.30 -0.55 8.28 7.56 2obyE1 THR 201 HA 0.17 0.04 0.42 -0.75 4.39 4.26 2obyE1 THR 201 HB -0.02 0.10 0.18 -0.04 4.32 4.54 2obyE1 THR 201 HG23 0.05 0.00 -0.17 -0.04 1.22 1.07 2obyE1 LEU 202 H -0.09 0.55 -0.08 -0.55 8.37 8.21 2obyE1 LEU 202 HA -0.05 0.01 0.38 -0.75 4.35 3.94 2obyE1 LEU 202 HB2 -0.08 0.04 0.10 -0.04 1.64 1.66 2obyE1 LEU 202 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 2obyE1 LEU 202 HG -0.08 0.00 0.04 -0.04 1.64 1.56 2obyE1 LEU 202 HD13 -0.09 -0.02 -0.19 -0.04 0.93 0.60 2obyE1 LEU 202 HD23 -0.04 0.04 -0.07 -0.04 0.89 0.78 2obyE1 LYS 203 H -0.04 0.32 -0.46 -0.55 8.42 7.68 2obyE1 LYS 203 HA -0.02 0.03 0.40 -0.75 4.32 3.97 2obyE1 LYS 203 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 2obyE1 LYS 203 HB3 0.01 0.07 0.14 -0.04 1.79 1.96 2obyE1 LYS 203 HG2 0.03 0.04 -0.17 -0.04 1.46 1.32 2obyE1 LYS 203 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2obyE1 LYS 203 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2obyE1 LYS 203 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 2obyE1 LYS 203 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 2obyE1 LYS 203 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2obyE1 PHE 204 H 0.18 0.47 -0.13 -0.55 8.34 8.31 2obyE1 PHE 204 HA 0.00 0.06 0.55 -0.75 4.62 4.48 2obyE1 PHE 204 HB2 0.17 -0.01 0.10 -0.04 3.15 3.37 2obyE1 PHE 204 HB3 0.03 0.04 0.10 -0.04 3.06 3.18 2obyE1 PHE 204 HD2 -0.04 -0.02 -0.12 -0.04 7.28 7.06 2obyE1 PHE 204 HE2 0.14 0.01 -0.04 -0.04 7.38 7.45 2obyE1 PHE 204 HZ 0.07 0.03 -0.03 -0.04 7.32 7.35 2obyE1 THR 205 H -0.01 0.53 -0.15 -0.55 8.28 8.09 2obyE1 THR 205 HA -0.50 0.16 0.46 -0.75 4.39 3.75 2obyE1 THR 205 HB -0.28 0.03 0.09 -0.04 4.32 4.11 2obyE1 THR 205 HG23 -0.60 0.01 -0.15 -0.04 1.22 0.44 2obyE1 LYS 206 H -0.11 0.25 -0.79 -0.55 8.42 7.22 2obyE1 LYS 206 HA -0.06 0.06 0.27 -0.75 4.32 3.83 2obyE1 LYS 206 HB2 -0.05 0.12 0.08 -0.04 1.87 1.99 2obyE1 LYS 206 HB3 -0.05 -0.06 0.19 -0.04 1.79 1.83 2obyE1 LYS 206 HG2 -0.14 0.09 -0.27 -0.04 1.46 1.10 2obyE1 LYS 206 HG3 -0.07 -0.04 -0.05 -0.04 1.46 1.26 2obyE1 LYS 206 HD2 -0.06 -0.08 0.03 -0.04 1.69 1.54 2obyE1 LYS 206 HD3 -0.09 0.11 0.05 -0.04 1.68 1.70 2obyE1 LYS 206 HE2 -0.20 0.13 0.04 -0.04 2.99 2.92 2obyE1 LYS 206 HE3 -0.09 -0.06 0.02 -0.04 2.99 2.81 2obyE1 GLY 207 H -0.05 0.61 -0.11 -0.55 8.43 8.33 2obyE1 GLY 207 HA2 -0.03 -0.06 0.28 -0.51 4.01 3.69 2obyE1 GLY 207 HA3 -0.02 0.09 0.56 -0.51 4.01 4.13 2obyE1 ALA 208 H -0.05 0.43 -0.46 -0.55 8.40 7.77 2obyE1 ALA 208 HA -0.00 0.04 0.45 -0.75 4.34 4.08 2obyE1 ALA 208 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2obyE1 GLY 209 H -0.05 -0.11 -0.24 -0.55 8.43 7.49 2obyE1 GLY 209 HA2 -0.03 -0.07 0.17 -0.51 4.01 3.57 2obyE1 GLY 209 HA3 -0.01 0.23 -0.02 -0.51 4.01 3.70 2obyE1 VAL 210 H 0.01 0.61 0.25 -0.55 8.24 8.56 2obyE1 VAL 210 HA 0.13 0.06 0.56 -0.75 4.13 4.11 2obyE1 VAL 210 HB 0.06 0.04 -0.04 -0.04 2.12 2.13 2obyE1 VAL 210 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 2obyE1 VAL 210 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.85 2obyE1 ASN 211 H 0.13 0.37 0.41 -0.55 8.53 8.90 2obyE1 ASN 211 HA 0.05 0.15 0.62 -0.75 4.76 4.82 2obyE1 ASN 211 HB2 0.05 -0.06 0.13 -0.04 2.88 2.97 2obyE1 ASN 211 HB3 0.04 0.07 0.13 -0.04 2.79 2.99 2obyE1 ASN 211 HD21 0.10 0.05 -0.02 -0.04 7.03 7.12 2obyE1 ASN 211 HD22 0.06 0.03 -0.15 -0.04 7.74 7.65 2obyE1 LEU 212 H 0.06 0.31 0.15 -0.55 8.37 8.34 2obyE1 LEU 212 HA 0.07 0.38 0.89 -0.75 4.35 4.93 2obyE1 LEU 212 HB2 0.02 0.18 -0.16 -0.04 1.64 1.64 2obyE1 LEU 212 HB3 0.02 -0.10 0.01 -0.04 1.64 1.52 2obyE1 LEU 212 HG 0.03 -0.17 -0.32 -0.04 1.64 1.13 2obyE1 LEU 212 HD13 0.06 0.03 -0.01 -0.04 0.93 0.98 2obyE1 LEU 212 HD23 -0.04 0.03 -0.14 -0.04 0.89 0.70 2obyE1 ILE 213 H 0.14 0.62 0.34 -0.55 8.25 8.80 2obyE1 ILE 213 HA 0.06 0.19 1.13 -0.75 4.18 4.80 2obyE1 ILE 213 HB 0.14 -0.06 0.17 -0.04 1.89 2.10 2obyE1 ILE 213 HG12 -0.01 -0.00 -0.13 -0.04 1.49 1.30 2obyE1 ILE 213 HG13 -0.03 0.09 -0.29 -0.04 1.21 0.94 2obyE1 ILE 213 HG23 0.21 -0.04 -0.19 -0.04 0.93 0.87 2obyE1 ILE 213 HD13 -0.36 -0.01 -0.13 -0.04 0.88 0.34 2obyE1 LEU 214 H 0.09 0.66 0.21 -0.55 8.37 8.78 2obyE1 LEU 214 HA 0.23 0.20 0.86 -0.75 4.35 4.88 2obyE1 LEU 214 HB2 0.11 -0.08 0.23 -0.04 1.64 1.85 2obyE1 LEU 214 HB3 0.13 -0.03 0.00 -0.04 1.64 1.70 2obyE1 LEU 214 HG 0.02 0.03 -0.17 -0.04 1.64 1.47 2obyE1 LEU 214 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.72 2obyE1 LEU 214 HD23 -0.02 0.02 -0.23 -0.04 0.89 0.62 2obyE1 ASP 215 H 0.42 1.04 0.24 -0.55 8.40 9.55 2obyE1 ASP 215 HA 0.36 -0.01 0.70 -0.75 4.63 4.93 2obyE1 ASP 215 HB2 0.73 0.11 -0.08 -0.04 2.71 3.43 2obyE1 ASP 215 HB3 0.33 0.14 0.09 -0.04 2.70 3.23 2obyE1 CYS 216 H -0.08 0.22 0.14 -0.55 8.50 8.23 2obyE1 CYS 216 HA -0.52 0.04 0.78 -0.75 4.58 4.12 2obyE1 CYS 216 HB2 -0.55 0.03 0.10 -0.04 2.97 2.51 2obyE1 CYS 216 HB3 -1.31 0.14 -0.15 -0.04 2.97 1.62 2obyE1 ILE 217 H -0.19 0.09 -0.02 -0.55 8.25 7.58 2obyE1 ILE 217 HA -0.30 0.16 0.85 -0.75 4.18 4.14 2obyE1 ILE 217 HB -0.76 -0.03 0.08 -0.04 1.89 1.14 2obyE1 ILE 217 HG12 -0.45 -0.11 -0.10 -0.04 1.49 0.79 2obyE1 ILE 217 HG13 -1.22 0.09 -0.05 -0.04 1.21 -0.01 2obyE1 ILE 217 HG23 -0.99 0.03 -0.18 -0.04 0.93 -0.26 2obyE1 ILE 217 HD13 -0.36 0.07 -0.19 -0.04 0.88 0.36 2obyE1 GLY 218 H -0.04 0.16 0.01 -0.55 8.43 8.01 2obyE1 GLY 218 HA2 0.10 0.15 0.21 -0.51 4.01 3.96 2obyE1 GLY 218 HA3 -0.01 0.12 0.29 -0.51 4.01 3.91 2obyE1 GLY 219 H 0.03 0.17 -0.05 -0.55 8.43 8.04 2obyE1 GLY 219 HA2 0.23 0.15 0.23 -0.51 4.01 4.11 2obyE1 GLY 219 HA3 0.11 -0.03 0.45 -0.51 4.01 4.02 2obyE1 SER 220 H 0.08 0.28 -0.11 -0.55 8.46 8.17 2obyE1 SER 220 HA 0.14 0.16 0.61 -0.75 4.49 4.64 2obyE1 SER 220 HB2 0.14 0.01 0.11 -0.04 3.95 4.17 2obyE1 SER 220 HB3 0.07 0.12 0.14 -0.04 3.93 4.22 2obyE1 TYR 221 H 0.30 0.35 -0.39 -0.55 8.29 8.00 2obyE1 TYR 221 HA 0.07 0.20 0.78 -0.75 4.56 4.86 2obyE1 TYR 221 HB2 0.02 -0.11 -0.04 -0.04 3.06 2.89 2obyE1 TYR 221 HB3 0.07 -0.00 -0.03 -0.04 2.98 2.98 2obyE1 TYR 221 HD2 -0.61 0.01 -0.37 -0.04 7.15 6.14 2obyE1 TYR 221 HE2 -0.39 0.05 -0.06 -0.04 6.85 6.41 2obyE1 TRP 222 H 0.42 0.33 -0.10 -0.55 7.97 8.08 2obyE1 TRP 222 HA 0.60 0.01 0.09 -0.75 4.62 4.57 2obyE1 TRP 222 HB2 0.40 0.01 -0.03 -0.04 3.23 3.57 2obyE1 TRP 222 HB3 0.21 0.06 -0.01 -0.04 3.23 3.45 2obyE1 TRP 222 HD1 0.09 0.40 0.17 -0.04 7.22 7.84 2obyE1 TRP 222 HE1 0.05 0.07 0.02 -0.04 10.20 10.30 2obyE1 TRP 222 HE3 0.27 0.01 -0.40 -0.04 7.59 7.43 2obyE1 TRP 222 HZ2 0.03 0.24 -0.31 -0.04 7.44 7.37 2obyE1 TRP 222 HZ3 0.12 0.10 -0.28 -0.04 7.13 7.03 2obyE1 TRP 222 HH2 0.05 -0.01 -0.30 -0.04 7.19 6.89 2obyE1 GLU 223 H -1.12 0.15 -0.21 -0.55 8.60 6.88 2obyE1 GLU 223 HA -0.82 0.08 0.31 -0.75 4.29 3.11 2obyE1 GLU 223 HB2 -0.66 -0.02 0.04 -0.04 2.09 1.40 2obyE1 GLU 223 HB3 -0.58 0.05 -0.05 -0.04 1.99 1.38 2obyE1 GLU 223 HG2 -2.69 -0.02 -0.04 -0.04 2.34 -0.45 2obyE1 GLU 223 HG3 -1.74 0.01 0.00 -0.04 2.34 0.57 2obyE1 LYS 224 H -0.30 0.14 -0.20 -0.55 8.42 7.51 2obyE1 LYS 224 HA -0.38 0.06 0.34 -0.75 4.32 3.59 2obyE1 LYS 224 HB2 -0.44 0.09 0.11 -0.04 1.87 1.59 2obyE1 LYS 224 HB3 -1.34 -0.13 0.03 -0.04 1.79 0.31 2obyE1 LYS 224 HG2 -0.46 -0.00 0.03 -0.04 1.46 0.99 2obyE1 LYS 224 HG3 -0.37 0.02 0.04 -0.04 1.46 1.10 2obyE1 LYS 224 HD2 -0.37 0.09 0.07 -0.04 1.69 1.44 2obyE1 LYS 224 HD3 -0.79 -0.22 0.09 -0.04 1.68 0.72 2obyE1 LYS 224 HE2 -0.29 -0.04 0.03 -0.04 2.99 2.66 2obyE1 LYS 224 HE3 -0.22 0.08 0.03 -0.04 2.99 2.83 2obyE1 ASN 225 H 0.03 0.52 -0.18 -0.55 8.53 8.36 2obyE1 ASN 225 HA 0.06 0.02 0.40 -0.75 4.76 4.50 2obyE1 ASN 225 HB2 -0.19 0.09 0.00 -0.04 2.88 2.75 2obyE1 ASN 225 HB3 -1.06 0.05 -0.12 -0.04 2.79 1.62 2obyE1 ASN 225 HD21 0.35 -0.21 -0.11 -0.04 7.03 7.02 2obyE1 ASN 225 HD22 0.76 0.02 -0.24 -0.04 7.74 8.24 2obyE1 VAL 226 H -0.20 0.45 -0.15 -0.55 8.24 7.79 2obyE1 VAL 226 HA -0.32 0.06 0.20 -0.75 4.13 3.32 2obyE1 VAL 226 HB 0.09 0.04 0.06 -0.04 2.12 2.27 2obyE1 VAL 226 HG13 0.17 0.00 -0.18 -0.04 0.97 0.91 2obyE1 VAL 226 HG23 0.41 0.08 0.00 -0.04 0.95 1.40 2obyE1 ASN 227 H -0.14 0.36 -0.15 -0.55 8.53 8.06 2obyE1 ASN 227 HA -0.04 0.07 0.40 -0.75 4.76 4.43 2obyE1 ASN 227 HB2 -0.19 -0.03 0.10 -0.04 2.88 2.72 2obyE1 ASN 227 HB3 -0.13 -0.02 -0.07 -0.04 2.79 2.54 2obyE1 ASN 227 HD21 -0.17 -0.07 -0.06 -0.04 7.03 6.68 2obyE1 ASN 227 HD22 -0.23 -0.09 -0.15 -0.04 7.74 7.22 2obyE1 CYS 228 H -0.13 0.28 -0.26 -0.55 8.50 7.84 2obyE1 CYS 228 HA -0.06 0.13 0.47 -0.75 4.58 4.37 2obyE1 CYS 228 HB2 -0.03 -0.11 0.14 -0.04 2.97 2.93 2obyE1 CYS 228 HB3 -0.12 -0.13 0.15 -0.04 2.97 2.83 2obyE1 LEU 229 H -0.09 0.24 -0.53 -0.55 8.37 7.45 2obyE1 LEU 229 HA -0.05 0.01 0.61 -0.75 4.35 4.18 2obyE1 LEU 229 HB2 -0.21 -0.07 -0.00 -0.04 1.64 1.31 2obyE1 LEU 229 HB3 -0.06 0.09 0.03 -0.04 1.64 1.66 2obyE1 LEU 229 HG 0.00 0.34 -0.07 -0.04 1.64 1.87 2obyE1 LEU 229 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.73 2obyE1 LEU 229 HD23 0.03 -0.06 -0.18 -0.04 0.89 0.64 2obyE1 ALA 230 H 0.01 0.58 0.12 -0.55 8.40 8.57 2obyE1 ALA 230 HA 0.01 0.19 0.56 -0.75 4.34 4.34 2obyE1 ALA 230 HB3 0.03 -0.02 -0.14 -0.04 1.41 1.24 2obyE1 LEU 231 H -0.00 0.11 0.16 -0.55 8.37 8.09 2obyE1 LEU 231 HA -0.03 0.25 0.68 -0.75 4.35 4.50 2obyE1 LEU 231 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 2obyE1 LEU 231 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 2obyE1 LEU 231 HG -0.05 0.01 0.09 -0.04 1.64 1.65 2obyE1 LEU 231 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.85 2obyE1 LEU 231 HD23 -0.17 -0.01 0.07 -0.04 0.89 0.74 2obyE1 ASP 232 H -0.01 0.38 0.28 -0.55 8.40 8.50 2obyE1 ASP 232 HA 0.01 0.22 0.38 -0.75 4.63 4.48 2obyE1 ASP 232 HB2 0.01 0.10 -0.04 -0.04 2.71 2.74 2obyE1 ASP 232 HB3 0.01 -0.03 0.23 -0.04 2.70 2.87 2obyE1 GLY 233 H 0.03 0.18 -0.34 -0.55 8.43 7.76 2obyE1 GLY 233 HA2 0.04 0.17 0.34 -0.51 4.01 4.05 2obyE1 GLY 233 HA3 0.05 -0.03 0.16 -0.51 4.01 3.68 2obyE1 ARG 234 H 0.07 0.61 0.33 -0.55 8.46 8.92 2obyE1 ARG 234 HA 0.12 0.11 1.00 -0.75 4.34 4.81 2obyE1 ARG 234 HB2 0.06 0.04 0.32 -0.04 1.90 2.28 2obyE1 ARG 234 HB3 0.08 -0.10 0.07 -0.04 1.80 1.81 2obyE1 ARG 234 HG2 0.03 0.10 0.09 -0.04 1.67 1.85 2obyE1 ARG 234 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 2obyE1 ARG 234 HD2 0.02 -0.05 0.04 -0.04 3.22 3.20 2obyE1 ARG 234 HD3 0.04 0.05 0.08 -0.04 3.22 3.35 2obyE1 TRP 235 H 0.28 0.83 0.33 -0.55 7.97 8.86 2obyE1 TRP 235 HA 0.08 0.04 0.98 -0.75 4.62 4.97 2obyE1 TRP 235 HB2 0.09 0.04 -0.16 -0.04 3.23 3.15 2obyE1 TRP 235 HB3 0.07 0.03 0.16 -0.04 3.23 3.45 2obyE1 TRP 235 HD1 0.13 0.18 -0.11 -0.04 7.22 7.38 2obyE1 TRP 235 HE1 0.16 -0.18 -0.14 -0.04 10.20 10.01 2obyE1 TRP 235 HE3 0.11 0.07 -0.16 -0.04 7.59 7.56 2obyE1 TRP 235 HZ2 0.24 -0.15 -0.11 -0.04 7.44 7.37 2obyE1 TRP 235 HZ3 0.20 -0.00 -0.10 -0.04 7.13 7.19 2obyE1 TRP 235 HH2 0.39 -0.05 -0.03 -0.04 7.19 7.46 2obyE1 VAL 236 H 0.36 0.73 0.32 -0.55 8.24 9.10 2obyE1 VAL 236 HA 0.09 0.39 0.81 -0.75 4.13 4.67 2obyE1 VAL 236 HB 0.16 -0.05 0.27 -0.04 2.12 2.46 2obyE1 VAL 236 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.74 2obyE1 VAL 236 HG23 0.06 0.05 -0.10 -0.04 0.95 0.92 2obyE1 LEU 237 H -0.01 0.66 0.24 -0.55 8.37 8.71 2obyE1 LEU 237 HA 0.06 0.10 0.90 -0.75 4.35 4.66 2obyE1 LEU 237 HB2 -0.37 0.02 -0.10 -0.04 1.64 1.15 2obyE1 LEU 237 HB3 -0.15 0.06 0.03 -0.04 1.64 1.54 2obyE1 LEU 237 HG -0.10 0.00 -0.22 -0.04 1.64 1.28 2obyE1 LEU 237 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.69 2obyE1 LEU 237 HD23 -0.23 0.01 -0.10 -0.04 0.89 0.52 2obyE1 TYR 238 H -0.02 0.47 0.37 -0.55 8.29 8.57 2obyE1 TYR 238 HA -0.02 0.22 0.78 -0.75 4.56 4.78 2obyE1 TYR 238 HB2 0.01 0.02 0.13 -0.04 3.06 3.18 2obyE1 TYR 238 HB3 0.01 0.05 -0.34 -0.04 2.98 2.67 2obyE1 TYR 238 HD2 0.03 0.06 -0.14 -0.04 7.15 7.06 2obyE1 TYR 238 HE2 0.03 -0.07 -0.37 -0.04 6.85 6.40 2obyE1 GLY 239 H -0.18 -0.06 0.07 -0.55 8.43 7.71 2obyE1 GLY 239 HA2 -0.20 0.27 1.02 -0.51 4.01 4.60 2obyE1 GLY 239 HA3 -0.35 -0.04 0.35 -0.51 4.01 3.47 2obyE1 LEU 240 H -0.15 -0.13 -0.33 -0.55 8.37 7.20 2obyE1 LEU 240 HA -0.09 -0.07 0.04 -0.75 4.35 3.47 2obyE1 LEU 240 HB2 -0.08 0.27 0.14 -0.04 1.64 1.93 2obyE1 LEU 240 HB3 -0.07 0.12 0.07 -0.04 1.64 1.72 2obyE1 LEU 240 HG -0.09 -0.08 -0.50 -0.04 1.64 0.93 2obyE1 LEU 240 HD13 -0.08 0.04 -0.05 -0.04 0.93 0.80 2obyE1 LEU 240 HD23 -0.08 -0.04 -0.11 -0.04 0.89 0.61 2obyE1 MET 241 H -0.16 0.33 -0.12 -0.55 8.47 7.97 2obyE1 MET 241 HA -0.08 0.17 0.53 -0.75 4.52 4.38 2obyE1 MET 241 HB2 -0.18 -0.07 0.17 -0.04 2.15 2.03 2obyE1 MET 241 HB3 -0.11 0.01 0.08 -0.04 2.03 1.96 2obyE1 MET 241 HG2 -0.09 0.06 0.02 -0.04 2.63 2.59 2obyE1 MET 241 HG3 -0.14 0.08 0.08 -0.04 2.56 2.54 2obyE1 MET 241 HE3 -0.05 0.02 0.06 -0.04 2.10 2.09 2obyE1 GLY 242 H -0.16 0.36 -0.04 -0.55 8.43 8.05 2obyE1 GLY 242 HA2 -0.08 0.28 0.75 -0.51 4.01 4.45 2obyE1 GLY 242 HA3 -0.16 -0.18 0.24 -0.51 4.01 3.40 2obyE1 GLY 243 H -0.05 0.52 -0.44 -0.55 8.43 7.92 2obyE1 GLY 243 HA2 -0.01 0.13 0.24 -0.51 4.01 3.86 2obyE1 GLY 243 HA3 0.02 0.02 1.02 -0.51 4.01 4.55 2obyE1 GLY 244 H 0.01 0.04 0.20 -0.55 8.43 8.13 2obyE1 GLY 244 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.82 2obyE1 GLY 244 HA3 -0.04 0.28 0.58 -0.51 4.01 4.33 2obyE1 ASP 245 H 0.01 0.06 0.11 -0.55 8.40 8.02 2obyE1 ASP 245 HA -0.05 0.20 0.86 -0.75 4.63 4.90 2obyE1 ASP 245 HB2 0.01 -0.04 0.08 -0.04 2.71 2.73 2obyE1 ASP 245 HB3 -0.01 0.08 -0.02 -0.04 2.70 2.71 2obyE1 ILE 246 H -0.10 0.27 0.21 -0.55 8.25 8.08 2obyE1 ILE 246 HA -0.21 0.16 0.87 -0.75 4.18 4.24 2obyE1 ILE 246 HB -0.30 0.05 0.07 -0.04 1.89 1.67 2obyE1 ILE 246 HG12 -0.18 0.02 -0.36 -0.04 1.49 0.93 2obyE1 ILE 246 HG13 -0.30 0.03 -0.10 -0.04 1.21 0.80 2obyE1 ILE 246 HG23 -1.05 -0.01 -0.09 -0.04 0.93 -0.27 2obyE1 ILE 246 HD13 -0.34 0.03 -0.14 -0.04 0.88 0.39 2obyE1 ASN 247 H -0.08 0.15 -0.03 -0.55 8.53 8.03 2obyE1 ASN 247 HA -0.04 0.13 0.77 -0.75 4.76 4.87 2obyE1 ASN 247 HB2 0.10 0.03 0.08 -0.04 2.88 3.05 2obyE1 ASN 247 HB3 0.04 0.10 -0.09 -0.04 2.79 2.79 2obyE1 ASN 247 HD21 0.44 0.05 0.03 -0.04 7.03 7.51 2obyE1 ASN 247 HD22 0.53 -0.00 0.17 -0.04 7.74 8.40 2obyE1 GLY 248 H -0.10 0.27 0.16 -0.55 8.43 8.22 2obyE1 GLY 248 HA2 0.15 0.11 0.31 -0.51 4.01 4.06 2obyE1 GLY 248 HA3 0.53 0.15 0.58 -0.51 4.01 4.77 2obyE1 PRO 249 HA 0.04 0.08 0.54 -0.51 4.44 4.59 2obyE1 PRO 249 HB2 0.12 -0.01 0.19 -0.04 2.28 2.55 2obyE1 PRO 249 HB3 0.08 0.08 0.11 -0.04 2.02 2.25 2obyE1 PRO 249 HG2 0.22 0.06 0.09 -0.04 2.03 2.36 2obyE1 PRO 249 HG3 0.11 0.10 0.09 -0.04 2.03 2.29 2obyE1 PRO 249 HD2 0.46 0.14 0.12 -0.04 3.68 4.36 2obyE1 PRO 249 HD3 0.18 0.16 0.19 -0.04 3.65 4.13 2obyE1 LEU 250 H -0.17 0.45 0.02 -0.55 8.37 8.13 2obyE1 LEU 250 HA 0.31 0.13 0.42 -0.75 4.35 4.46 2obyE1 LEU 250 HB2 -0.74 -0.01 -0.01 -0.04 1.64 0.83 2obyE1 LEU 250 HB3 -0.09 -0.02 0.13 -0.04 1.64 1.62 2obyE1 LEU 250 HG 0.24 0.03 -0.29 -0.04 1.64 1.59 2obyE1 LEU 250 HD13 0.47 -0.00 -0.07 -0.04 0.93 1.29 2obyE1 LEU 250 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 2obyE1 PHE 251 H 0.26 0.13 0.04 -0.55 8.34 8.22 2obyE1 PHE 251 HA 0.04 0.11 0.30 -0.75 4.62 4.31 2obyE1 PHE 251 HB2 -0.00 -0.05 0.09 -0.04 3.15 3.15 2obyE1 PHE 251 HB3 0.02 0.09 -0.04 -0.04 3.06 3.09 2obyE1 PHE 251 HD2 -0.03 -0.07 -0.01 -0.04 7.28 7.12 2obyE1 PHE 251 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 2obyE1 PHE 251 HZ -0.05 0.04 0.00 -0.04 7.32 7.26 2obyE1 SER 252 H 0.18 -0.00 -0.34 -0.55 8.46 7.75 2obyE1 SER 252 HA 0.13 0.10 0.40 -0.75 4.49 4.36 2obyE1 SER 252 HB2 0.11 0.04 0.04 -0.04 3.95 4.10 2obyE1 SER 252 HB3 0.07 0.07 -0.02 -0.04 3.93 4.01 2obyE1 LYS 253 H 0.19 0.30 -0.24 -0.55 8.42 8.12 2obyE1 LYS 253 HA 0.14 0.07 0.37 -0.75 4.32 4.14 2obyE1 LYS 253 HB2 0.28 0.03 0.15 -0.04 1.87 2.30 2obyE1 LYS 253 HB3 0.17 0.03 -0.03 -0.04 1.79 1.92 2obyE1 LYS 253 HG2 0.14 -0.10 0.07 -0.04 1.46 1.52 2obyE1 LYS 253 HG3 0.29 0.04 0.07 -0.04 1.46 1.82 2obyE1 LYS 253 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.68 2obyE1 LYS 253 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 2obyE1 LYS 253 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.97 2obyE1 LYS 253 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.98 2obyE1 LEU 254 H 0.22 0.65 -0.03 -0.55 8.37 8.65 2obyE1 LEU 254 HA 0.19 0.08 0.29 -0.75 4.35 4.16 2obyE1 LEU 254 HB2 0.26 -0.01 0.01 -0.04 1.64 1.86 2obyE1 LEU 254 HB3 0.09 0.01 0.00 -0.04 1.64 1.71 2obyE1 LEU 254 HG 0.11 0.05 -0.17 -0.04 1.64 1.60 2obyE1 LEU 254 HD13 0.41 -0.00 -0.13 -0.04 0.93 1.17 2obyE1 LEU 254 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.70 2obyE1 LEU 255 H 0.12 0.45 -0.19 -0.55 8.37 8.20 2obyE1 LEU 255 HA 0.04 0.07 0.55 -0.75 4.35 4.26 2obyE1 LEU 255 HB2 0.04 0.00 0.13 -0.04 1.64 1.78 2obyE1 LEU 255 HB3 0.11 0.09 0.08 -0.04 1.64 1.88 2obyE1 LEU 255 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 2obyE1 LEU 255 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 2obyE1 LEU 255 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2obyE1 PHE 256 H 0.25 0.30 -0.28 -0.55 8.34 8.05 2obyE1 PHE 256 HA 0.03 0.03 0.47 -0.75 4.62 4.39 2obyE1 PHE 256 HB2 0.04 -0.01 0.14 -0.04 3.15 3.28 2obyE1 PHE 256 HB3 0.04 0.18 0.15 -0.04 3.06 3.39 2obyE1 PHE 256 HD2 0.02 0.02 -0.05 -0.04 7.28 7.24 2obyE1 PHE 256 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 2obyE1 PHE 256 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 2obyE1 LYS 257 H 0.14 0.25 -0.23 -0.55 8.42 8.03 2obyE1 LYS 257 HA -0.11 0.13 0.65 -0.75 4.32 4.24 2obyE1 LYS 257 HB2 0.08 -0.08 0.00 -0.04 1.87 1.83 2obyE1 LYS 257 HB3 0.03 0.20 -0.03 -0.04 1.79 1.95 2obyE1 LYS 257 HG2 0.24 -0.07 -0.03 -0.04 1.46 1.56 2obyE1 LYS 257 HG3 0.11 -0.02 -0.04 -0.04 1.46 1.47 2obyE1 LYS 257 HD2 0.05 0.22 -0.13 -0.04 1.69 1.79 2obyE1 LYS 257 HD3 0.14 -0.11 -0.10 -0.04 1.68 1.58 2obyE1 LYS 257 HE2 0.15 -0.22 -0.01 -0.04 2.99 2.87 2obyE1 LYS 257 HE3 0.05 0.27 0.09 -0.04 2.99 3.36 2obyE1 ARG 258 H 0.01 0.18 -0.51 -0.55 8.46 7.59 2obyE1 ARG 258 HA 0.01 0.02 0.35 -0.75 4.34 3.97 2obyE1 ARG 258 HB2 -0.02 -0.09 0.38 -0.04 1.90 2.13 2obyE1 ARG 258 HB3 -0.01 -0.03 0.22 -0.04 1.80 1.95 2obyE1 ARG 258 HG2 -0.06 0.14 -0.12 -0.04 1.67 1.60 2obyE1 ARG 258 HG3 -0.08 0.00 -0.23 -0.04 1.67 1.33 2obyE1 ARG 258 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 2obyE1 ARG 258 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 2obyE1 GLY 259 H 0.07 0.59 0.08 -0.55 8.43 8.63 2obyE1 GLY 259 HA2 0.09 0.23 0.19 -0.51 4.01 4.01 2obyE1 GLY 259 HA3 0.14 -0.11 0.20 -0.51 4.01 3.73 2obyE1 SER 260 H 0.15 0.45 0.17 -0.55 8.46 8.69 2obyE1 SER 260 HA 0.05 0.08 0.75 -0.75 4.49 4.62 2obyE1 SER 260 HB2 0.08 0.04 0.25 -0.04 3.95 4.27 2obyE1 SER 260 HB3 0.04 -0.06 0.01 -0.04 3.93 3.89 2obyE1 LEU 261 H 0.01 0.18 0.00 -0.55 8.37 8.02 2obyE1 LEU 261 HA -0.02 0.28 0.92 -0.75 4.35 4.78 2obyE1 LEU 261 HB2 -0.10 -0.03 0.00 -0.04 1.64 1.47 2obyE1 LEU 261 HB3 -0.13 -0.01 0.18 -0.04 1.64 1.64 2obyE1 LEU 261 HG -0.34 0.01 -0.14 -0.04 1.64 1.13 2obyE1 LEU 261 HD13 -1.37 0.02 -0.09 -0.04 0.93 -0.55 2obyE1 LEU 261 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.45 2obyE1 ILE 262 H 0.03 0.58 0.11 -0.55 8.25 8.42 2obyE1 ILE 262 HA -0.02 0.09 0.74 -0.75 4.18 4.24 2obyE1 ILE 262 HB 0.04 -0.05 0.02 -0.04 1.89 1.86 2obyE1 ILE 262 HG12 0.04 -0.11 -0.24 -0.04 1.49 1.15 2obyE1 ILE 262 HG13 0.04 0.14 -0.06 -0.04 1.21 1.29 2obyE1 ILE 262 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 2obyE1 ILE 262 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 2obyE1 THR 263 H -0.04 0.16 0.20 -0.55 8.28 8.06 2obyE1 THR 263 HA -0.02 0.26 0.96 -0.75 4.39 4.83 2obyE1 THR 263 HB -0.04 0.02 0.06 -0.04 4.32 4.32 2obyE1 THR 263 HG23 -0.10 -0.01 -0.04 -0.04 1.22 1.03 2obyE1 SER 264 H 0.04 0.45 0.31 -0.55 8.46 8.72 2obyE1 SER 264 HA -0.00 0.16 0.83 -0.75 4.49 4.72 2obyE1 SER 264 HB2 0.02 0.10 -0.21 -0.04 3.95 3.82 2obyE1 SER 264 HB3 0.04 -0.02 -0.09 -0.04 3.93 3.82 2obyE1 LEU 265 H -0.03 0.34 0.14 -0.55 8.37 8.27 2obyE1 LEU 265 HA 0.06 0.09 0.46 -0.75 4.35 4.21 2obyE1 LEU 265 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 2obyE1 LEU 265 HB3 0.04 -0.13 -0.01 -0.04 1.64 1.49 2obyE1 LEU 265 HG -0.01 0.04 -0.33 -0.04 1.64 1.30 2obyE1 LEU 265 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 2obyE1 LEU 265 HD23 0.04 0.02 0.13 -0.04 0.89 1.04 2obyE1 LEU 266 H 0.08 0.08 0.13 -0.55 8.37 8.11 2obyE1 LEU 266 HA 0.05 0.24 0.79 -0.75 4.35 4.68 2obyE1 LEU 266 HB2 0.08 0.02 -0.02 -0.04 1.64 1.67 2obyE1 LEU 266 HB3 0.07 -0.05 0.10 -0.04 1.64 1.72 2obyE1 LEU 266 HG 0.07 0.05 -0.22 -0.04 1.64 1.49 2obyE1 LEU 266 HD13 0.17 0.01 -0.03 -0.04 0.93 1.05 2obyE1 LEU 266 HD23 0.05 0.00 -0.14 -0.04 0.89 0.77 2obyE1 ARG 267 H 0.08 -0.00 0.14 -0.55 8.46 8.13 2obyE1 ARG 267 HA 0.03 0.15 0.35 -0.75 4.34 4.12 2obyE1 ARG 267 HB2 -0.02 -0.04 0.15 -0.04 1.90 1.95 2obyE1 ARG 267 HB3 0.13 -0.08 0.14 -0.04 1.80 1.95 2obyE1 ARG 267 HG2 0.09 0.04 -0.12 -0.04 1.67 1.64 2obyE1 ARG 267 HG3 0.01 0.07 0.10 -0.04 1.67 1.80 2obyE1 ARG 267 HD2 -0.12 0.14 0.07 -0.04 3.22 3.28 2obyE1 ARG 267 HD3 -0.29 -0.17 0.02 -0.04 3.22 2.74 2obyE1 SER 268 H 0.06 -0.06 -0.38 -0.55 8.46 7.53 2obyE1 SER 268 HA 0.04 0.21 0.47 -0.75 4.49 4.46 2obyE1 SER 268 HB2 0.00 -0.03 -0.07 -0.04 3.95 3.81 2obyE1 SER 268 HB3 0.01 0.03 0.10 -0.04 3.93 4.04 2obyE1 ARG 269 H 0.00 0.32 -0.51 -0.55 8.46 7.72 2obyE1 ARG 269 HA -0.07 0.05 0.53 -0.75 4.34 4.09 2obyE1 ARG 269 HB2 0.05 0.10 0.01 -0.04 1.90 2.02 2obyE1 ARG 269 HB3 -0.09 -0.14 0.10 -0.04 1.80 1.62 2obyE1 ARG 269 HG2 -0.14 -0.12 -0.09 -0.04 1.67 1.28 2obyE1 ARG 269 HG3 -0.18 -0.01 0.11 -0.04 1.67 1.54 2obyE1 ARG 269 HD2 -1.13 -0.08 0.04 -0.04 3.22 2.00 2obyE1 ARG 269 HD3 -0.36 -0.03 -0.02 -0.04 3.22 2.76 2obyE1 ASP 270 H 0.02 0.03 0.17 -0.55 8.40 8.06 2obyE1 ASP 270 HA 0.03 0.28 0.67 -0.75 4.63 4.86 2obyE1 ASP 270 HB2 0.04 -0.08 0.19 -0.04 2.71 2.82 2obyE1 ASP 270 HB3 0.02 0.14 0.12 -0.04 2.70 2.94 2obyE1 ASN 271 H 0.04 0.21 0.17 -0.55 8.53 8.40 2obyE1 ASN 271 HA 0.05 0.13 0.32 -0.75 4.76 4.51 2obyE1 ASN 271 HB2 0.03 -0.01 0.15 -0.04 2.88 3.01 2obyE1 ASN 271 HB3 0.03 0.01 0.04 -0.04 2.79 2.84 2obyE1 ASN 271 HD21 0.02 0.09 0.05 -0.04 7.03 7.15 2obyE1 ASN 271 HD22 0.02 -0.03 0.09 -0.04 7.74 7.78 2obyE1 LYS 272 H 0.06 0.08 -0.14 -0.55 8.42 7.87 2obyE1 LYS 272 HA 0.05 0.10 0.44 -0.75 4.32 4.15 2obyE1 LYS 272 HB2 0.08 -0.06 0.10 -0.04 1.87 1.95 2obyE1 LYS 272 HB3 0.06 0.08 0.01 -0.04 1.79 1.90 2obyE1 LYS 272 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 2obyE1 LYS 272 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 2obyE1 LYS 272 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2obyE1 LYS 272 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 2obyE1 LYS 272 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2obyE1 LYS 272 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2obyE1 TYR 273 H 0.19 0.09 -0.14 -0.55 8.29 7.88 2obyE1 TYR 273 HA 0.04 0.06 0.31 -0.75 4.56 4.22 2obyE1 TYR 273 HB2 0.03 -0.05 0.11 -0.04 3.06 3.11 2obyE1 TYR 273 HB3 0.03 0.10 0.06 -0.04 2.98 3.13 2obyE1 TYR 273 HD2 0.03 0.01 -0.13 -0.04 7.15 7.02 2obyE1 TYR 273 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2obyE1 LYS 274 H 0.15 0.32 -0.37 -0.55 8.42 7.96 2obyE1 LYS 274 HA 0.12 0.07 0.46 -0.75 4.32 4.22 2obyE1 LYS 274 HB2 0.08 0.03 0.06 -0.04 1.87 1.99 2obyE1 LYS 274 HB3 0.06 -0.01 -0.04 -0.04 1.79 1.76 2obyE1 LYS 274 HG2 0.14 -0.04 -0.07 -0.04 1.46 1.45 2obyE1 LYS 274 HG3 0.16 0.05 -0.16 -0.04 1.46 1.47 2obyE1 LYS 274 HD2 0.06 -0.02 -0.21 -0.04 1.69 1.48 2obyE1 LYS 274 HD3 0.05 -0.04 -0.11 -0.04 1.68 1.54 2obyE1 LYS 274 HE2 0.06 -0.06 -0.09 -0.04 2.99 2.86 2obyE1 LYS 274 HE3 0.06 0.04 -0.09 -0.04 2.99 2.96 2obyE1 GLN 275 H 0.05 0.62 0.05 -0.55 8.47 8.65 2obyE1 GLN 275 HA 0.04 0.06 0.48 -0.75 4.36 4.18 2obyE1 GLN 275 HB2 0.04 0.18 0.20 -0.04 2.15 2.53 2obyE1 GLN 275 HB3 0.04 0.01 -0.03 -0.04 2.02 1.99 2obyE1 GLN 275 HG2 0.05 0.05 -0.02 -0.04 2.40 2.43 2obyE1 GLN 275 HG3 0.04 -0.02 -0.07 -0.04 2.39 2.30 2obyE1 GLN 275 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 2obyE1 GLN 275 HE22 0.03 -0.09 0.01 -0.04 7.69 7.60 2obyE1 MET 276 H 0.00 0.60 -0.09 -0.55 8.47 8.44 2obyE1 MET 276 HA 0.01 0.02 0.44 -0.75 4.52 4.23 2obyE1 MET 276 HB2 -0.02 -0.00 0.07 -0.04 2.15 2.16 2obyE1 MET 276 HB3 -0.13 0.10 0.08 -0.04 2.03 2.04 2obyE1 MET 276 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.57 2obyE1 MET 276 HG3 -0.04 -0.02 -0.02 -0.04 2.56 2.43 2obyE1 MET 276 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.01 2obyE1 LEU 277 H -0.07 0.38 -0.34 -0.55 8.37 7.80 2obyE1 LEU 277 HA 0.10 0.02 0.54 -0.75 4.35 4.26 2obyE1 LEU 277 HB2 -0.12 0.07 0.16 -0.04 1.64 1.71 2obyE1 LEU 277 HB3 0.03 0.17 0.21 -0.04 1.64 2.01 2obyE1 LEU 277 HG 0.13 -0.04 -0.13 -0.04 1.64 1.56 2obyE1 LEU 277 HD13 0.30 -0.00 0.05 -0.04 0.93 1.23 2obyE1 LEU 277 HD23 0.12 0.01 -0.04 -0.04 0.89 0.94 2obyE1 VAL 278 H 0.04 0.57 -0.02 -0.55 8.24 8.29 2obyE1 VAL 278 HA 0.08 -0.02 0.43 -0.75 4.13 3.87 2obyE1 VAL 278 HB 0.05 0.03 0.15 -0.04 2.12 2.31 2obyE1 VAL 278 HG13 0.07 0.01 -0.09 -0.04 0.97 0.93 2obyE1 VAL 278 HG23 0.02 0.06 0.04 -0.04 0.95 1.02 2obyE1 ASN 279 H 0.05 0.75 -0.09 -0.55 8.53 8.70 2obyE1 ASN 279 HA 0.05 0.07 0.46 -0.75 4.76 4.58 2obyE1 ASN 279 HB2 0.04 0.05 0.11 -0.04 2.88 3.03 2obyE1 ASN 279 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 2obyE1 ASN 279 HD21 0.04 -0.08 -0.07 -0.04 7.03 6.87 2obyE1 ASN 279 HD22 0.03 -0.04 -0.09 -0.04 7.74 7.60 2obyE1 ALA 280 H 0.08 0.42 -0.23 -0.55 8.40 8.12 2obyE1 ALA 280 HA 0.04 0.06 0.57 -0.75 4.34 4.26 2obyE1 ALA 280 HB3 0.25 0.03 0.12 -0.04 1.41 1.77 2obyE1 PHE 281 H 0.07 0.62 -0.07 -0.55 8.34 8.41 2obyE1 PHE 281 HA -0.79 -0.01 0.36 -0.75 4.62 3.43 2obyE1 PHE 281 HB2 -0.30 0.08 0.12 -0.04 3.15 3.01 2obyE1 PHE 281 HB3 -0.12 0.10 0.14 -0.04 3.06 3.15 2obyE1 PHE 281 HD2 -0.35 0.05 -0.11 -0.04 7.28 6.82 2obyE1 PHE 281 HE2 0.14 0.04 -0.15 -0.04 7.38 7.37 2obyE1 PHE 281 HZ 0.27 0.01 -0.16 -0.04 7.32 7.40 2obyE1 THR 282 H 0.06 0.64 -0.16 -0.55 8.28 8.28 2obyE1 THR 282 HA -0.05 -0.04 0.44 -0.75 4.39 3.98 2obyE1 THR 282 HB 0.02 -0.04 0.06 -0.04 4.32 4.32 2obyE1 THR 282 HG23 0.12 0.05 0.08 -0.04 1.22 1.42 2obyE1 GLU 283 H -0.06 0.29 -0.43 -0.55 8.60 7.85 2obyE1 GLU 283 HA -0.05 0.08 0.69 -0.75 4.29 4.26 2obyE1 GLU 283 HB2 -0.03 0.12 0.25 -0.04 2.09 2.38 2obyE1 GLU 283 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 2obyE1 GLU 283 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.28 2obyE1 GLU 283 HG3 -0.01 0.10 0.06 -0.04 2.34 2.46 2obyE1 GLN 284 H -0.18 0.70 0.12 -0.55 8.47 8.57 2obyE1 GLN 284 HA -0.05 0.11 0.31 -0.75 4.36 3.97 2obyE1 GLN 284 HB2 -0.19 0.01 0.01 -0.04 2.15 1.94 2obyE1 GLN 284 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.93 2obyE1 GLN 284 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 2obyE1 GLN 284 HG3 -0.02 0.01 0.06 -0.04 2.39 2.40 2obyE1 GLN 284 HE21 0.12 -0.03 -0.01 -0.04 6.97 7.01 2obyE1 GLN 284 HE22 0.06 -0.01 0.04 -0.04 7.69 7.75 2obyE1 ILE 285 H -0.42 0.38 -0.08 -0.55 8.25 7.59 2obyE1 ILE 285 HA -0.22 0.23 0.99 -0.75 4.18 4.42 2obyE1 ILE 285 HB -1.73 0.05 0.10 -0.04 1.89 0.27 2obyE1 ILE 285 HG12 -0.80 -0.05 -0.15 -0.04 1.49 0.45 2obyE1 ILE 285 HG13 -0.36 -0.07 -0.07 -0.04 1.21 0.66 2obyE1 ILE 285 HG23 -0.18 -0.02 -0.14 -0.04 0.93 0.55 2obyE1 ILE 285 HD13 -0.01 0.10 -0.24 -0.04 0.88 0.68 2obyE1 LEU 286 H -0.52 0.51 0.14 -0.55 8.37 7.96 2obyE1 LEU 286 HA 0.03 -0.04 0.14 -0.75 4.35 3.72 2obyE1 LEU 286 HB2 -0.16 -0.04 0.05 -0.04 1.64 1.45 2obyE1 LEU 286 HB3 -0.10 0.24 0.15 -0.04 1.64 1.89 2obyE1 LEU 286 HG -0.01 -0.03 -0.16 -0.04 1.64 1.39 2obyE1 LEU 286 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2obyE1 LEU 286 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 2obyE1 PRO 287 HA -0.07 0.03 0.44 -0.51 4.44 4.33 2obyE1 PRO 287 HB2 -0.30 0.04 -0.11 -0.04 2.28 1.87 2obyE1 PRO 287 HB3 -0.15 -0.02 0.06 -0.04 2.02 1.87 2obyE1 PRO 287 HG2 -0.09 0.16 -0.01 -0.04 2.03 2.05 2obyE1 PRO 287 HG3 -0.08 0.02 0.05 -0.04 2.03 1.98 2obyE1 PRO 287 HD2 -0.06 0.09 -0.63 -0.04 3.68 3.03 2obyE1 PRO 287 HD3 -0.12 0.23 -0.09 -0.04 3.65 3.63 2obyE1 HIS 288 H 0.01 0.69 -0.28 -0.55 8.41 8.29 2obyE1 HIS 288 HA -0.09 0.02 0.54 -0.75 4.63 4.34 2obyE1 HIS 288 HB2 -0.22 0.20 0.08 -0.04 3.26 3.28 2obyE1 HIS 288 HB3 -0.16 -0.03 0.13 -0.04 3.20 3.10 2obyE1 HIS 288 HD2 -0.06 -0.08 -0.05 -0.04 6.97 6.74 2obyE1 HIS 288 HE1 -0.06 0.03 -0.05 -0.04 7.75 7.62 2obyE1 PHE 289 H 0.06 0.46 -0.33 -0.55 8.34 7.98 2obyE1 PHE 289 HA -0.12 0.18 0.73 -0.75 4.62 4.65 2obyE1 PHE 289 HB2 -0.14 0.18 0.08 -0.04 3.15 3.22 2obyE1 PHE 289 HB3 -0.14 -0.03 -0.03 -0.04 3.06 2.82 2obyE1 PHE 289 HD2 -0.25 0.12 -0.07 -0.04 7.28 7.04 2obyE1 PHE 289 HE2 -0.56 -0.05 -0.24 -0.04 7.38 6.49 2obyE1 PHE 289 HZ -2.17 -0.07 -0.13 -0.04 7.32 4.91 2obyE1 SER 290 H 0.00 0.30 -0.31 -0.55 8.46 7.90 2obyE1 SER 290 HA 0.01 0.22 0.68 -0.75 4.49 4.64 2obyE1 SER 290 HB2 -0.01 0.03 0.20 -0.04 3.95 4.12 2obyE1 SER 290 HB3 0.01 0.00 -0.14 -0.04 3.93 3.76 2obyE1 THR 291 H -0.03 0.11 -0.21 -0.55 8.28 7.59 2obyE1 THR 291 HA -0.07 0.14 0.63 -0.75 4.39 4.34 2obyE1 THR 291 HB -0.04 -0.03 0.04 -0.04 4.32 4.25 2obyE1 THR 291 HG23 -0.18 0.02 0.00 -0.04 1.22 1.03 2obyE1 GLU 292 H -0.01 -0.05 0.02 -0.55 8.60 8.02 2obyE1 GLU 292 HA -0.01 0.21 0.63 -0.75 4.29 4.37 2obyE1 GLU 292 HB2 -0.01 0.05 -0.29 -0.04 2.09 1.80 2obyE1 GLU 292 HB3 -0.00 -0.12 0.03 -0.04 1.99 1.86 2obyE1 GLU 292 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2obyE1 GLU 292 HG3 -0.00 -0.01 -0.09 -0.04 2.34 2.20 2obyE1 GLY 293 H 0.00 -0.05 0.04 -0.55 8.43 7.87 2obyE1 GLY 293 HA2 0.01 0.16 0.34 -0.51 4.01 4.01 2obyE1 GLY 293 HA3 0.01 0.12 0.44 -0.51 4.01 4.06 2obyE1 PRO 294 HA 0.01 0.11 0.31 -0.51 4.44 4.36 2obyE1 PRO 294 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 2obyE1 PRO 294 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2obyE1 PRO 294 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 2obyE1 PRO 294 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2obyE1 PRO 294 HD2 0.01 -0.03 0.14 -0.04 3.68 3.75 2obyE1 PRO 294 HD3 0.01 0.18 0.12 -0.04 3.65 3.91 2obyE1 GLN 295 H 0.02 -0.10 -0.12 -0.55 8.47 7.72 2obyE1 GLN 295 HA 0.01 0.26 0.76 -0.75 4.36 4.63 2obyE1 GLN 295 HB2 0.06 -0.04 -0.04 -0.04 2.15 2.09 2obyE1 GLN 295 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2obyE1 GLN 295 HG2 0.02 0.05 -0.00 -0.04 2.40 2.43 2obyE1 GLN 295 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 2obyE1 GLN 295 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2obyE1 GLN 295 HE22 0.01 0.04 -0.01 -0.04 7.69 7.70 2obyE1 ARG 296 H 0.01 -0.03 -0.32 -0.55 8.46 7.57 2obyE1 ARG 296 HA 0.00 0.06 0.34 -0.75 4.34 3.99 2obyE1 ARG 296 HB2 0.00 -0.47 -0.01 -0.04 1.90 1.38 2obyE1 ARG 296 HB3 0.00 0.15 -0.06 -0.04 1.80 1.85 2obyE1 ARG 296 HG2 -0.02 0.33 -0.18 -0.04 1.67 1.77 2obyE1 ARG 296 HG3 -0.02 -0.28 -0.24 -0.04 1.67 1.09 2obyE1 ARG 296 HD2 0.01 -0.01 -0.33 -0.04 3.22 2.84 2obyE1 ARG 296 HD3 0.00 -0.17 -0.49 -0.04 3.22 2.53 2obyE1 LEU 297 H -0.16 0.80 0.36 -0.55 8.37 8.83 2obyE1 LEU 297 HA -0.05 0.13 0.66 -0.75 4.35 4.33 2obyE1 LEU 297 HB2 -1.14 -0.06 -0.16 -0.04 1.64 0.23 2obyE1 LEU 297 HB3 -1.01 -0.08 -0.10 -0.04 1.64 0.40 2obyE1 LEU 297 HG -0.22 0.07 -0.06 -0.04 1.64 1.39 2obyE1 LEU 297 HD13 -0.49 -0.02 -0.13 -0.04 0.93 0.25 2obyE1 LEU 297 HD23 0.10 0.02 -0.11 -0.04 0.89 0.87 2obyE1 LEU 298 H 0.16 0.19 0.12 -0.55 8.37 8.29 2obyE1 LEU 298 HA 0.12 0.24 0.82 -0.75 4.35 4.77 2obyE1 LEU 298 HB2 0.16 -0.04 0.06 -0.04 1.64 1.78 2obyE1 LEU 298 HB3 0.12 -0.01 -0.09 -0.04 1.64 1.61 2obyE1 LEU 298 HG 0.06 0.13 -0.22 -0.04 1.64 1.57 2obyE1 LEU 298 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.89 2obyE1 LEU 298 HD23 0.05 0.03 -0.22 -0.04 0.89 0.70 2obyE1 PRO 299 HA 0.56 0.04 0.59 -0.51 4.44 5.12 2obyE1 PRO 299 HB2 0.12 0.01 -0.11 -0.04 2.28 2.26 2obyE1 PRO 299 HB3 0.05 0.01 -0.07 -0.04 2.02 1.96 2obyE1 PRO 299 HG2 0.07 -0.06 0.06 -0.04 2.03 2.06 2obyE1 PRO 299 HG3 -0.01 0.03 -0.07 -0.04 2.03 1.93 2obyE1 PRO 299 HD2 0.13 0.11 0.19 -0.04 3.68 4.07 2obyE1 PRO 299 HD3 0.29 0.23 0.05 -0.04 3.65 4.18 2obyE1 VAL 300 H 0.36 0.13 0.10 -0.55 8.24 8.28 2obyE1 VAL 300 HA 0.13 0.16 0.47 -0.75 4.13 4.14 2obyE1 VAL 300 HB 0.13 -0.17 0.14 -0.04 2.12 2.18 2obyE1 VAL 300 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 2obyE1 VAL 300 HG23 0.17 0.06 -0.04 -0.04 0.95 1.10 2obyE1 LEU 301 H 0.07 0.28 0.17 -0.55 8.37 8.35 2obyE1 LEU 301 HA 0.06 0.09 0.83 -0.75 4.35 4.57 2obyE1 LEU 301 HB2 0.03 0.03 -0.01 -0.04 1.64 1.65 2obyE1 LEU 301 HB3 0.01 -0.03 -0.16 -0.04 1.64 1.42 2obyE1 LEU 301 HG 0.06 0.12 -0.30 -0.04 1.64 1.48 2obyE1 LEU 301 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 2obyE1 LEU 301 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 2obyE1 ASP 302 H 0.04 0.59 0.14 -0.55 8.40 8.62 2obyE1 ASP 302 HA 0.04 0.19 0.76 -0.75 4.63 4.87 2obyE1 ASP 302 HB2 0.09 0.06 -0.30 -0.04 2.71 2.51 2obyE1 ASP 302 HB3 0.09 0.02 0.01 -0.04 2.70 2.77 2obyE1 ARG 303 H -0.04 0.21 0.22 -0.55 8.46 8.30 2obyE1 ARG 303 HA -0.17 0.20 0.60 -0.75 4.34 4.22 2obyE1 ARG 303 HB2 -0.36 -0.08 -0.09 -0.04 1.90 1.33 2obyE1 ARG 303 HB3 -0.70 0.02 -0.07 -0.04 1.80 1.01 2obyE1 ARG 303 HG2 -0.23 0.07 0.07 -0.04 1.67 1.53 2obyE1 ARG 303 HG3 -0.16 0.04 -0.36 -0.04 1.67 1.14 2obyE1 ARG 303 HD2 -0.85 -0.04 -0.11 -0.04 3.22 2.17 2obyE1 ARG 303 HD3 -0.62 -0.01 -0.08 -0.04 3.22 2.46 2obyE1 ILE 304 H -0.30 0.27 0.10 -0.55 8.25 7.77 2obyE1 ILE 304 HA -0.10 0.19 0.92 -0.75 4.18 4.43 2obyE1 ILE 304 HB -0.10 -0.01 0.06 -0.04 1.89 1.80 2obyE1 ILE 304 HG12 -0.04 0.03 -0.17 -0.04 1.49 1.27 2obyE1 ILE 304 HG13 -0.08 -0.08 -0.46 -0.04 1.21 0.56 2obyE1 ILE 304 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 2obyE1 ILE 304 HD13 -0.03 0.00 -0.13 -0.04 0.88 0.68 2obyE1 TYR 305 H 0.05 0.72 0.27 -0.55 8.29 8.78 2obyE1 TYR 305 HA -0.03 0.19 0.92 -0.75 4.56 4.90 2obyE1 TYR 305 HB2 -0.01 -0.03 -0.04 -0.04 3.06 2.94 2obyE1 TYR 305 HB3 -0.01 0.09 0.01 -0.04 2.98 3.03 2obyE1 TYR 305 HD2 -0.04 0.00 -0.09 -0.04 7.15 6.98 2obyE1 TYR 305 HE2 -0.18 -0.01 -0.09 -0.04 6.85 6.53 2obyE1 PRO 306 HA 0.05 0.24 0.85 -0.51 4.44 5.07 2obyE1 PRO 306 HB2 0.04 -0.11 0.08 -0.04 2.28 2.25 2obyE1 PRO 306 HB3 0.04 0.12 0.11 -0.04 2.02 2.25 2obyE1 PRO 306 HG2 0.07 -0.12 0.03 -0.04 2.03 1.97 2obyE1 PRO 306 HG3 0.06 0.12 0.06 -0.04 2.03 2.22 2obyE1 PRO 306 HD2 0.21 0.08 0.23 -0.04 3.68 4.15 2obyE1 PRO 306 HD3 0.08 0.23 0.13 -0.04 3.65 4.06 2obyE1 VAL 307 H 0.04 0.53 0.21 -0.55 8.24 8.46 2obyE1 VAL 307 HA 0.04 0.05 0.29 -0.75 4.13 3.76 2obyE1 VAL 307 HB 0.02 -0.00 0.05 -0.04 2.12 2.15 2obyE1 VAL 307 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 2obyE1 VAL 307 HG23 0.02 0.14 -0.21 -0.04 0.95 0.86 2obyE1 THR 308 H 0.03 0.11 -0.16 -0.55 8.28 7.71 2obyE1 THR 308 HA 0.04 0.09 0.46 -0.75 4.39 4.22 2obyE1 THR 308 HB 0.03 0.05 -0.03 -0.04 4.32 4.32 2obyE1 THR 308 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2obyE1 GLU 309 H 0.04 0.30 -0.53 -0.55 8.60 7.87 2obyE1 GLU 309 HA -0.01 0.15 0.75 -0.75 4.29 4.42 2obyE1 GLU 309 HB2 0.07 0.11 0.10 -0.04 2.09 2.33 2obyE1 GLU 309 HB3 -0.06 -0.07 0.15 -0.04 1.99 1.97 2obyE1 GLU 309 HG2 0.03 0.04 -0.05 -0.04 2.34 2.32 2obyE1 GLU 309 HG3 0.05 -0.08 -0.13 -0.04 2.34 2.14 2obyE1 ILE 310 H 0.01 0.50 -0.50 -0.55 8.25 7.70 2obyE1 ILE 310 HA 0.01 0.03 0.38 -0.75 4.18 3.84 2obyE1 ILE 310 HB 0.03 0.13 0.10 -0.04 1.89 2.11 2obyE1 ILE 310 HG12 -0.00 0.03 -0.04 -0.04 1.49 1.44 2obyE1 ILE 310 HG13 -0.09 -0.02 -0.20 -0.04 1.21 0.85 2obyE1 ILE 310 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 2obyE1 ILE 310 HD13 0.19 -0.03 -0.01 -0.04 0.88 1.00 2obyE1 GLN 311 H -0.03 0.22 -0.20 -0.55 8.47 7.91 2obyE1 GLN 311 HA -0.08 0.12 0.40 -0.75 4.36 4.05 2obyE1 GLN 311 HB2 -0.01 0.16 0.11 -0.04 2.15 2.37 2obyE1 GLN 311 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 2obyE1 GLN 311 HG2 -0.01 -0.08 -0.17 -0.04 2.40 2.10 2obyE1 GLN 311 HG3 -0.03 0.08 -0.05 -0.04 2.39 2.35 2obyE1 GLN 311 HE21 0.03 0.08 0.11 -0.04 6.97 7.15 2obyE1 GLN 311 HE22 0.02 0.10 0.13 -0.04 7.69 7.91 2obyE1 GLU 312 H -0.09 0.13 -0.26 -0.55 8.60 7.84 2obyE1 GLU 312 HA -0.05 0.05 0.41 -0.75 4.29 3.95 2obyE1 GLU 312 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.04 2obyE1 GLU 312 HB3 -0.28 0.11 -0.01 -0.04 1.99 1.78 2obyE1 GLU 312 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 2obyE1 GLU 312 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 2obyE1 ALA 313 H -0.21 0.33 -0.50 -0.55 8.40 7.47 2obyE1 ALA 313 HA -0.54 0.04 0.44 -0.75 4.34 3.53 2obyE1 ALA 313 HB3 -0.10 0.06 0.03 -0.04 1.41 1.36 2obyE1 HIS 314 H 0.19 0.52 -0.02 -0.55 8.41 8.57 2obyE1 HIS 314 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 2obyE1 HIS 314 HB2 -0.03 0.16 0.18 -0.04 3.26 3.53 2obyE1 HIS 314 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.14 2obyE1 HIS 314 HD2 -0.03 0.13 0.06 -0.04 6.97 7.09 2obyE1 HIS 314 HE1 -0.06 0.03 -0.17 -0.04 7.75 7.51 2obyE1 LYS 315 H 0.07 0.38 -0.23 -0.55 8.42 8.08 2obyE1 LYS 315 HA 0.05 0.03 0.41 -0.75 4.32 4.04 2obyE1 LYS 315 HB2 0.04 0.13 0.08 -0.04 1.87 2.08 2obyE1 LYS 315 HB3 0.04 -0.00 -0.00 -0.04 1.79 1.78 2obyE1 LYS 315 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 2obyE1 LYS 315 HG3 0.02 0.15 0.08 -0.04 1.46 1.68 2obyE1 LYS 315 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 2obyE1 LYS 315 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2obyE1 LYS 315 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 2obyE1 LYS 315 HE3 0.00 0.03 -0.12 -0.04 2.99 2.86 2obyE1 TYR 316 H 0.15 0.37 -0.34 -0.55 8.29 7.92 2obyE1 TYR 316 HA 0.04 0.04 0.38 -0.75 4.56 4.27 2obyE1 TYR 316 HB2 0.06 0.13 0.13 -0.04 3.06 3.33 2obyE1 TYR 316 HB3 0.08 0.14 0.10 -0.04 2.98 3.26 2obyE1 TYR 316 HD2 0.11 0.01 -0.13 -0.04 7.15 7.10 2obyE1 TYR 316 HE2 0.07 -0.02 -0.13 -0.04 6.85 6.72 2obyE1 MET 317 H 0.11 0.40 -0.20 -0.55 8.47 8.25 2obyE1 MET 317 HA 0.04 -0.01 0.58 -0.75 4.52 4.37 2obyE1 MET 317 HB2 0.04 0.01 0.06 -0.04 2.15 2.21 2obyE1 MET 317 HB3 -0.03 0.11 0.15 -0.04 2.03 2.22 2obyE1 MET 317 HG2 -0.03 0.04 -0.20 -0.04 2.63 2.40 2obyE1 MET 317 HG3 0.00 -0.03 0.03 -0.04 2.56 2.52 2obyE1 MET 317 HE3 0.01 0.01 -0.15 -0.04 2.10 1.92 2obyE1 GLU 318 H 0.02 0.70 0.04 -0.55 8.60 8.81 2obyE1 GLU 318 HA -0.01 0.01 0.50 -0.75 4.29 4.04 2obyE1 GLU 318 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 2obyE1 GLU 318 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2obyE1 GLU 318 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 2obyE1 GLU 318 HG3 0.03 0.09 0.06 -0.04 2.34 2.47 2obyE1 ALA 319 H -0.03 0.40 -0.37 -0.55 8.40 7.85 2obyE1 ALA 319 HA -0.03 0.09 0.58 -0.75 4.34 4.21 2obyE1 ALA 319 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 2obyE1 ASN 320 H -0.05 0.47 -0.64 -0.55 8.53 7.76 2obyE1 ASN 320 HA -0.04 0.03 0.33 -0.75 4.76 4.33 2obyE1 ASN 320 HB2 -0.02 0.14 -0.12 -0.04 2.88 2.84 2obyE1 ASN 320 HB3 0.00 -0.12 0.20 -0.04 2.79 2.83 2obyE1 ASN 320 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2obyE1 ASN 320 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 2obyE1 LYS 321 H -0.26 0.29 -0.27 -0.55 8.42 7.63 2obyE1 LYS 321 HA -0.13 0.10 0.49 -0.75 4.32 4.03 2obyE1 LYS 321 HB2 -1.04 0.05 0.02 -0.04 1.87 0.87 2obyE1 LYS 321 HB3 -0.39 -0.06 0.01 -0.04 1.79 1.31 2obyE1 LYS 321 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.23 2obyE1 LYS 321 HG3 -0.22 0.11 -0.13 -0.04 1.46 1.19 2obyE1 LYS 321 HD2 -0.32 -0.02 0.00 -0.04 1.69 1.31 2obyE1 LYS 321 HD3 -0.13 -0.04 -0.01 -0.04 1.68 1.46 2obyE1 LYS 321 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2obyE1 LYS 321 HE3 -0.07 0.03 0.02 -0.04 2.99 2.93 2obyE1 ASN 322 H -0.11 0.03 -0.12 -0.55 8.53 7.79 2obyE1 ASN 322 HA 0.24 0.04 0.27 -0.75 4.76 4.56 2obyE1 ASN 322 HB2 0.19 0.10 -0.10 -0.04 2.88 3.03 2obyE1 ASN 322 HB3 0.32 -0.04 -0.05 -0.04 2.79 2.98 2obyE1 ASN 322 HD21 0.05 -0.23 0.03 -0.04 7.03 6.83 2obyE1 ASN 322 HD22 0.08 0.64 -0.02 -0.04 7.74 8.41 2obyE1 ILE 323 H 0.12 0.14 0.03 -0.55 8.25 7.99 2obyE1 ILE 323 HA 0.04 0.22 0.85 -0.75 4.18 4.55 2obyE1 ILE 323 HB 0.04 0.02 -0.02 -0.04 1.89 1.89 2obyE1 ILE 323 HG12 0.03 0.04 -0.04 -0.04 1.49 1.48 2obyE1 ILE 323 HG13 0.03 -0.05 0.05 -0.04 1.21 1.19 2obyE1 ILE 323 HG23 0.06 0.00 0.13 -0.04 0.93 1.08 2obyE1 ILE 323 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.83 2obyE1 GLY 324 H 0.05 0.32 -0.08 -0.55 8.43 8.18 2obyE1 GLY 324 HA2 0.05 0.02 0.04 -0.51 4.01 3.61 2obyE1 GLY 324 HA3 0.07 0.22 0.63 -0.51 4.01 4.42 2obyE1 LYS 325 H 0.09 0.68 0.24 -0.55 8.42 8.88 2obyE1 LYS 325 HA 0.07 -0.01 0.53 -0.75 4.32 4.16 2obyE1 LYS 325 HB2 0.11 0.29 0.19 -0.04 1.87 2.42 2obyE1 LYS 325 HB3 0.08 -0.05 0.00 -0.04 1.79 1.77 2obyE1 LYS 325 HG2 0.09 -0.14 0.09 -0.04 1.46 1.46 2obyE1 LYS 325 HG3 0.14 0.26 0.11 -0.04 1.46 1.93 2obyE1 LYS 325 HD2 0.06 0.05 -0.04 -0.04 1.69 1.73 2obyE1 LYS 325 HD3 0.06 -0.06 0.13 -0.04 1.68 1.76 2obyE1 LYS 325 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.95 2obyE1 LYS 325 HE3 0.05 -0.03 -0.12 -0.04 2.99 2.84 2obyE1 ILE 326 H 0.06 0.20 0.13 -0.55 8.25 8.08 2obyE1 ILE 326 HA 0.04 0.19 0.89 -0.75 4.18 4.54 2obyE1 ILE 326 HB 0.13 0.07 -0.13 -0.04 1.89 1.91 2obyE1 ILE 326 HG12 0.15 -0.09 -0.20 -0.04 1.49 1.32 2obyE1 ILE 326 HG13 0.15 0.07 -0.14 -0.04 1.21 1.25 2obyE1 ILE 326 HG23 0.08 -0.04 0.08 -0.04 0.93 1.01 2obyE1 ILE 326 HD13 0.26 -0.01 -0.08 -0.04 0.88 1.01 2obyE1 VAL 327 H 0.01 0.52 0.28 -0.55 8.24 8.50 2obyE1 VAL 327 HA 0.04 0.10 0.57 -0.75 4.13 4.09 2obyE1 VAL 327 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 2obyE1 VAL 327 HG13 0.01 0.06 -0.12 -0.04 0.97 0.87 2obyE1 VAL 327 HG23 0.02 0.01 -0.18 -0.04 0.95 0.77 2obyE1 LEU 328 H 0.04 0.57 0.12 -0.55 8.37 8.55 2obyE1 LEU 328 HA 0.08 0.36 0.88 -0.75 4.35 4.92 2obyE1 LEU 328 HB2 0.04 -0.11 -0.13 -0.04 1.64 1.41 2obyE1 LEU 328 HB3 0.05 0.03 -0.24 -0.04 1.64 1.43 2obyE1 LEU 328 HG 0.10 -0.03 -0.31 -0.04 1.64 1.35 2obyE1 LEU 328 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 2obyE1 LEU 328 HD23 0.09 0.00 -0.35 -0.04 0.89 0.59 2obyE1 GLU 329 H 0.04 0.55 0.33 -0.55 8.60 8.97 2obyE1 GLU 329 HA 0.00 0.22 0.97 -0.75 4.29 4.74 2obyE1 GLU 329 HB2 0.02 -0.10 0.07 -0.04 2.09 2.03 2obyE1 GLU 329 HB3 0.00 0.12 -0.00 -0.04 1.99 2.07 2obyE1 GLU 329 HG2 -0.00 0.03 -0.09 -0.04 2.34 2.24 2obyE1 GLU 329 HG3 0.00 -0.00 -0.18 -0.04 2.34 2.12 2obyE1 LEU 330 H -0.01 0.67 0.20 -0.55 8.37 8.69 2obyE1 LEU 330 HA 0.00 0.00 0.78 -0.75 4.35 4.38 2obyE1 LEU 330 HB2 -0.03 0.14 -0.16 -0.04 1.64 1.55 2obyE1 LEU 330 HB3 -0.04 0.16 -0.07 -0.04 1.64 1.66 2obyE1 LEU 330 HG -0.01 -0.07 -0.22 -0.04 1.64 1.30 2obyE1 LEU 330 HD13 -0.00 -0.08 -0.46 -0.04 0.93 0.35 2obyE1 LEU 330 HD23 -0.04 -0.03 -0.43 -0.04 0.89 0.35 2obyE1 PRO 331 HA -0.00 0.07 0.63 -0.51 4.44 4.63 2obyE1 PRO 331 HB2 0.01 0.06 0.01 -0.04 2.28 2.31 2obyE1 PRO 331 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2obyE1 PRO 331 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2obyE1 PRO 331 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2obyE1 PRO 331 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2obyE1 PRO 331 HD3 0.01 0.02 0.20 -0.04 3.65 3.84 2obyE1 GLN 332 H -0.00 0.17 0.08 -0.55 8.47 8.17 2obyE1 GLN 332 HA -0.03 0.29 0.72 -0.75 4.36 4.57 2obyE1 GLN 332 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 2obyE1 GLN 332 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 2obyE1 GLN 332 HG2 -0.06 0.23 -0.29 -0.04 2.40 2.24 2obyE1 GLN 332 HG3 -0.02 0.06 -0.17 -0.04 2.39 2.23 2obyE1 GLN 332 HE21 0.08 -0.10 -0.21 -0.04 6.97 6.70 2obyE1 GLN 332 HE22 -0.05 0.44 -0.43 -0.04 7.69 7.61