============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 4 0.840 61.682 33.909 22.866 -99.200 -91.000 HIS 10 0.900 58.470 29.522 23.157 -99.200 -91.000 PHE 39 1.000 61.012 24.389 21.826 -99.200 -91.000 TYR 42 0.840 66.292 19.229 25.535 -99.200 -91.000 HIS 52 0.900 77.321 17.399 16.515 -99.200 -91.000 PHE 53 1.000 87.452 15.053 15.543 -99.200 -91.000 HIS 54 0.900 82.711 8.093 14.759 -99.200 -91.000 TYR 55 0.840 77.451 12.745 10.544 -99.200 -91.000 TYR 67 0.840 76.196 11.031 2.462 -99.200 -91.000 TRP 76 1.040 78.110 21.690 -3.683 -99.200 -91.000 TRP6 76 1.020 77.927 23.712 -2.492 -99.200 -91.000 TYR 79 0.840 81.533 25.164 2.103 -99.200 -91.000 TRP 80 1.040 77.817 21.285 2.056 -99.200 -91.000 TRP6 80 1.020 76.631 19.713 0.751 -99.200 -91.000 HIS 83 0.900 82.243 26.663 7.426 -99.200 -91.000 PHE 103 1.000 87.562 13.991 -4.742 -99.200 -91.000 PHE 114 1.000 88.211 23.266 -8.843 -99.200 -91.000 TYR 121 0.840 80.784 17.084 -19.701 -99.200 -91.000 HIS 123 0.900 76.693 22.860 -11.627 -99.200 -91.000 TYR 128 0.840 80.314 28.624 -2.620 -99.200 -91.000 TYR 143 0.840 95.640 29.971 -0.240 -99.200 -91.000 TYR 154 0.840 82.950 26.812 -16.110 -99.200 -91.000 TYR 156 0.840 85.131 37.509 -19.278 -99.200 -91.000 PHE 165 1.000 78.356 35.395 -14.414 -99.200 -91.000 HIS 168 0.900 75.270 22.450 -16.707 -99.200 -91.000 TYR 179 0.840 77.427 33.012 -2.648 -99.200 -91.000 PHE 196 1.000 81.255 38.980 -11.149 -99.200 -91.000 TRP 202 1.040 69.298 38.333 -14.299 -99.200 -91.000 TRP6 202 1.020 69.243 36.557 -12.741 -99.200 -91.000 TRP 209 1.040 54.880 39.181 -4.439 -99.200 -91.000 TRP6 209 1.020 53.835 38.321 -2.513 -99.200 -91.000 HIS 222 0.900 64.022 28.818 -0.490 -99.200 -91.000 TYR 225 0.840 66.826 29.965 -5.629 -99.200 -91.000 PHE 227 1.000 74.526 33.559 2.134 -99.200 -91.000 TRP 250 1.040 60.816 37.643 2.610 -99.200 -91.000 TRP6 250 1.020 62.732 36.280 2.378 -99.200 -91.000 PHE 258 1.000 55.998 26.248 20.048 -99.200 -91.000 PHE 262 1.000 65.804 33.111 10.913 -99.200 -91.000 TYR 274 0.840 65.501 26.966 4.723 -99.200 -91.000 PHE 276 1.000 75.623 30.848 5.918 -99.200 -91.000 TRP 277 1.040 71.364 27.939 3.026 -99.200 -91.000 TRP6 277 1.020 73.174 28.526 1.627 -99.200 -91.000 HIS 286 0.900 74.699 45.565 12.330 -99.200 -91.000 HIS 290 0.900 79.036 50.664 10.355 -99.200 -91.000 HIS 301 0.900 72.063 41.468 21.834 -99.200 -91.000 TRP 302 1.040 74.783 38.900 14.323 -99.200 -91.000 TRP6 302 1.020 75.854 40.559 13.040 -99.200 -91.000 PHE 304 1.000 69.837 35.976 14.142 -99.200 -91.000 HIS 305 0.900 65.043 35.625 20.908 -99.200 -91.000 TYR 312 0.840 64.822 24.505 15.114 -99.200 -91.000 PHE 334 1.000 78.822 13.736 6.495 -99.200 -91.000 TYR 335 0.840 72.198 21.892 2.983 -99.200 -91.000 HIS 336 0.900 69.505 19.657 6.371 -99.200 -91.000 TYR 339 0.840 75.293 25.578 4.409 -99.200 -91.000 HIS 349 0.900 81.294 33.686 17.826 -99.200 -91.000 PHE 350 1.000 76.941 43.277 16.603 -99.200 -91.000 HIS 357 0.900 76.965 40.887 23.833 -99.200 -91.000 HIS 372 0.900 83.481 37.191 4.852 -99.200 -91.000 TYR 375 0.840 84.020 35.416 0.265 -99.200 -91.000 TYR 388 0.840 98.999 32.287 -2.654 -99.200 -91.000 PHE 389 1.000 94.299 32.691 -4.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f0yB1 GLU 21 HA -0.01 0.02 0.21 -0.75 4.29 3.75 2f0yB1 GLU 21 HB2 -0.02 0.06 0.01 -0.04 2.09 2.10 2f0yB1 GLU 21 HB3 -0.03 -0.08 0.07 -0.04 1.99 1.91 2f0yB1 GLU 21 HG2 -0.06 0.06 -0.68 -0.04 2.34 1.62 2f0yB1 GLU 21 HG3 -0.06 0.02 -0.21 -0.04 2.34 2.05 2f0yB1 PRO 22 HA 0.01 0.11 0.46 -0.51 4.44 4.50 2f0yB1 PRO 22 HB2 0.01 -0.01 0.10 -0.04 2.28 2.33 2f0yB1 PRO 22 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2f0yB1 PRO 22 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.96 2f0yB1 PRO 22 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2f0yB1 PRO 22 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2f0yB1 PRO 22 HD3 -0.00 0.16 0.13 -0.04 3.65 3.89 2f0yB1 LEU 23 H -0.04 0.12 -0.55 -0.55 8.37 7.36 2f0yB1 LEU 23 HA -0.03 0.13 0.84 -0.75 4.35 4.55 2f0yB1 LEU 23 HB2 -0.12 -0.03 0.06 -0.04 1.64 1.51 2f0yB1 LEU 23 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.47 2f0yB1 LEU 23 HG -0.03 -0.01 -0.06 -0.04 1.64 1.51 2f0yB1 LEU 23 HD13 -0.04 0.04 -0.01 -0.04 0.93 0.88 2f0yB1 LEU 23 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.76 2f0yB1 TYR 24 H 0.06 0.19 0.12 -0.55 8.29 8.11 2f0yB1 TYR 24 HA -0.10 0.10 0.37 -0.75 4.56 4.18 2f0yB1 TYR 24 HB2 0.01 0.01 0.09 -0.04 3.06 3.14 2f0yB1 TYR 24 HB3 -0.17 -0.03 0.03 -0.04 2.98 2.77 2f0yB1 TYR 24 HD2 -0.10 0.03 -0.17 -0.04 7.15 6.86 2f0yB1 TYR 24 HE2 0.05 0.11 0.02 -0.04 6.85 6.99 2f0yB1 SER 25 H -0.29 -0.02 -0.28 -0.55 8.46 7.33 2f0yB1 SER 25 HA -1.50 0.21 0.53 -0.75 4.49 2.97 2f0yB1 SER 25 HB2 -0.83 -0.00 -0.05 -0.04 3.95 3.02 2f0yB1 SER 25 HB3 -1.83 0.11 0.01 -0.04 3.93 2.18 2f0yB1 LEU 26 H -0.33 0.04 -0.32 -0.55 8.37 7.22 2f0yB1 LEU 26 HA -0.18 0.31 0.96 -0.75 4.35 4.69 2f0yB1 LEU 26 HB2 -0.13 -0.09 0.03 -0.04 1.64 1.41 2f0yB1 LEU 26 HB3 -0.06 0.02 0.11 -0.04 1.64 1.67 2f0yB1 LEU 26 HG -0.37 -0.16 -0.23 -0.04 1.64 0.84 2f0yB1 LEU 26 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.84 2f0yB1 LEU 26 HD23 -0.04 0.05 -0.16 -0.04 0.89 0.70 2f0yB1 ARG 27 H -0.16 0.14 -0.22 -0.55 8.46 7.66 2f0yB1 ARG 27 HA -0.03 0.18 0.55 -0.75 4.34 4.29 2f0yB1 ARG 27 HB2 -0.08 -0.12 0.05 -0.04 1.90 1.71 2f0yB1 ARG 27 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.81 2f0yB1 ARG 27 HG2 -0.04 0.10 0.09 -0.04 1.67 1.78 2f0yB1 ARG 27 HG3 -0.09 0.19 0.02 -0.04 1.67 1.76 2f0yB1 ARG 27 HD2 -0.11 -0.12 -0.00 -0.04 3.22 2.95 2f0yB1 ARG 27 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 2f0yB1 PRO 28 HA 0.04 0.17 0.54 -0.51 4.44 4.68 2f0yB1 PRO 28 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2f0yB1 PRO 28 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2f0yB1 PRO 28 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2f0yB1 PRO 28 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 2f0yB1 PRO 28 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 2f0yB1 PRO 28 HD3 -0.00 0.22 0.26 -0.04 3.65 4.08 2f0yB1 GLU 29 H -0.00 0.16 -0.01 -0.55 8.60 8.20 2f0yB1 GLU 29 HA -0.00 0.10 0.40 -0.75 4.29 4.03 2f0yB1 GLU 29 HB2 -0.04 0.05 -0.04 -0.04 2.09 2.02 2f0yB1 GLU 29 HB3 -0.02 0.02 0.05 -0.04 1.99 2.01 2f0yB1 GLU 29 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 2f0yB1 GLU 29 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.33 2f0yB1 HIS 30 H 0.02 0.08 -0.37 -0.55 8.41 7.60 2f0yB1 HIS 30 HA -0.13 0.04 0.37 -0.75 4.63 4.14 2f0yB1 HIS 30 HB2 -0.35 0.10 0.11 -0.04 3.26 3.08 2f0yB1 HIS 30 HB3 -0.13 0.14 -0.12 -0.04 3.20 3.05 2f0yB1 HIS 30 HD2 0.01 0.06 -0.17 -0.04 6.97 6.83 2f0yB1 HIS 30 HE1 -0.06 0.24 0.15 -0.04 7.75 8.04 2f0yB1 ALA 31 H 0.07 0.29 -0.70 -0.55 8.40 7.51 2f0yB1 ALA 31 HA 0.20 0.04 0.36 -0.75 4.34 4.19 2f0yB1 ALA 31 HB3 0.09 0.05 0.10 -0.04 1.41 1.61 2f0yB1 ARG 32 H -0.04 0.38 -0.86 -0.55 8.46 7.39 2f0yB1 ARG 32 HA -0.04 0.11 0.74 -0.75 4.34 4.39 2f0yB1 ARG 32 HB2 -0.03 0.16 0.09 -0.04 1.90 2.08 2f0yB1 ARG 32 HB3 -0.02 -0.08 0.08 -0.04 1.80 1.74 2f0yB1 ARG 32 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.53 2f0yB1 ARG 32 HG3 -0.01 0.10 0.07 -0.04 1.67 1.79 2f0yB1 ARG 32 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2f0yB1 ARG 32 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2f0yB1 GLU 33 H -0.07 0.55 -0.07 -0.55 8.60 8.46 2f0yB1 GLU 33 HA -0.02 0.07 0.39 -0.75 4.29 3.98 2f0yB1 GLU 33 HB2 0.16 0.06 -0.03 -0.04 2.09 2.24 2f0yB1 GLU 33 HB3 0.09 -0.20 -0.16 -0.04 1.99 1.67 2f0yB1 GLU 33 HG2 -0.14 0.08 0.14 -0.04 2.34 2.37 2f0yB1 GLU 33 HG3 -0.05 0.15 0.03 -0.04 2.34 2.43 2f0yB1 ARG 34 H -0.19 0.16 -0.62 -0.55 8.46 7.25 2f0yB1 ARG 34 HA -0.57 -0.08 0.38 -0.75 4.34 3.32 2f0yB1 ARG 34 HB2 -0.20 0.06 -0.04 -0.04 1.90 1.68 2f0yB1 ARG 34 HB3 -0.31 -0.06 0.02 -0.04 1.80 1.41 2f0yB1 ARG 34 HG2 -0.33 0.09 -0.08 -0.04 1.67 1.31 2f0yB1 ARG 34 HG3 -0.25 0.03 0.02 -0.04 1.67 1.43 2f0yB1 ARG 34 HD2 -2.26 -0.07 -0.06 -0.04 3.22 0.79 2f0yB1 ARG 34 HD3 -0.79 0.06 -0.03 -0.04 3.22 2.42 2f0yB1 LEU 35 H -0.20 0.02 0.14 -0.55 8.37 7.78 2f0yB1 LEU 35 HA -0.07 0.07 0.36 -0.75 4.35 3.95 2f0yB1 LEU 35 HB2 -0.07 0.01 0.09 -0.04 1.64 1.63 2f0yB1 LEU 35 HB3 -0.09 -0.02 0.09 -0.04 1.64 1.58 2f0yB1 LEU 35 HG -0.04 -0.08 -0.44 -0.04 1.64 1.04 2f0yB1 LEU 35 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2f0yB1 LEU 35 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.78 2f0yB1 GLN 36 H -0.04 0.17 0.12 -0.55 8.47 8.18 2f0yB1 GLN 36 HA -0.04 0.17 0.89 -0.75 4.36 4.63 2f0yB1 GLN 36 HB2 -0.03 0.03 0.23 -0.04 2.15 2.34 2f0yB1 GLN 36 HB3 -0.02 -0.09 0.15 -0.04 2.02 2.02 2f0yB1 GLN 36 HG2 -0.03 -0.00 0.03 -0.04 2.40 2.35 2f0yB1 GLN 36 HG3 -0.04 0.21 -0.04 -0.04 2.39 2.48 2f0yB1 GLN 36 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.93 2f0yB1 GLN 36 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.62 2f0yB1 ASP 37 H -0.03 0.28 0.00 -0.55 8.40 8.10 2f0yB1 ASP 37 HA -0.02 0.15 0.50 -0.75 4.63 4.50 2f0yB1 ASP 37 HB2 -0.02 0.31 0.26 -0.04 2.71 3.23 2f0yB1 ASP 37 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.67 2f0yB1 ASP 38 H -0.02 0.09 -0.72 -0.55 8.40 7.20 2f0yB1 ASP 38 HA -0.01 0.04 0.24 -0.75 4.63 4.15 2f0yB1 ASP 38 HB2 -0.01 0.07 -0.02 -0.04 2.71 2.72 2f0yB1 ASP 38 HB3 -0.01 0.01 0.14 -0.04 2.70 2.80 2f0yB1 SER 39 H -0.02 -0.05 -0.55 -0.55 8.46 7.30 2f0yB1 SER 39 HA -0.01 -0.04 0.20 -0.75 4.49 3.88 2f0yB1 SER 39 HB2 -0.01 0.22 -0.10 -0.04 3.95 4.02 2f0yB1 SER 39 HB3 -0.01 -0.03 0.17 -0.04 3.93 4.03 2f0yB1 VAL 40 H -0.01 0.87 -0.22 -0.55 8.24 8.33 2f0yB1 VAL 40 HA -0.01 0.13 0.88 -0.75 4.13 4.38 2f0yB1 VAL 40 HB -0.01 0.01 0.03 -0.04 2.12 2.12 2f0yB1 VAL 40 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2f0yB1 VAL 40 HG23 -0.00 0.07 -0.07 -0.04 0.95 0.90 2f0yB1 GLU 41 H -0.00 0.21 0.14 -0.55 8.60 8.40 2f0yB1 GLU 41 HA -0.01 0.17 1.16 -0.75 4.29 4.86 2f0yB1 GLU 41 HB2 -0.01 0.02 0.04 -0.04 2.09 2.11 2f0yB1 GLU 41 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.91 2f0yB1 GLU 41 HG2 -0.01 0.07 -0.45 -0.04 2.34 1.91 2f0yB1 GLU 41 HG3 -0.01 0.06 -0.20 -0.04 2.34 2.14 2f0yB1 THR 42 H -0.00 0.19 0.28 -0.55 8.28 8.20 2f0yB1 THR 42 HA 0.00 0.26 0.79 -0.75 4.39 4.69 2f0yB1 THR 42 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2f0yB1 THR 42 HG23 0.00 0.05 -0.19 -0.04 1.22 1.05 2f0yB1 VAL 43 H 0.01 0.26 0.17 -0.55 8.24 8.13 2f0yB1 VAL 43 HA 0.00 0.10 0.39 -0.75 4.13 3.87 2f0yB1 VAL 43 HB 0.01 0.04 0.05 -0.04 2.12 2.18 2f0yB1 VAL 43 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 2f0yB1 VAL 43 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 2f0yB1 THR 44 H 0.01 0.00 -0.45 -0.55 8.28 7.30 2f0yB1 THR 44 HA 0.01 0.17 0.54 -0.75 4.39 4.35 2f0yB1 THR 44 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 2f0yB1 THR 44 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 2f0yB1 SER 45 H -0.00 0.08 0.00 -0.55 8.46 7.99 2f0yB1 SER 45 HA -0.01 0.08 0.39 -0.75 4.49 4.20 2f0yB1 SER 45 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2f0yB1 SER 45 HB3 -0.01 0.05 0.16 -0.04 3.93 4.08 2f0yB1 ILE 46 H -0.01 0.42 -0.15 -0.55 8.25 7.97 2f0yB1 ILE 46 HA -0.01 0.07 0.38 -0.75 4.18 3.86 2f0yB1 ILE 46 HB -0.00 0.04 0.08 -0.04 1.89 1.96 2f0yB1 ILE 46 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 2f0yB1 ILE 46 HG13 -0.01 0.12 0.06 -0.04 1.21 1.35 2f0yB1 ILE 46 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.79 2f0yB1 ILE 46 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 2f0yB1 GLU 47 H -0.00 0.37 -0.22 -0.55 8.60 8.21 2f0yB1 GLU 47 HA -0.00 0.04 0.43 -0.75 4.29 4.01 2f0yB1 GLU 47 HB2 0.01 0.14 0.19 -0.04 2.09 2.39 2f0yB1 GLU 47 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2f0yB1 GLU 47 HG2 0.01 0.17 0.16 -0.04 2.34 2.64 2f0yB1 GLU 47 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2f0yB1 GLN 48 H -0.01 0.54 -0.18 -0.55 8.47 8.27 2f0yB1 GLN 48 HA -0.00 0.00 0.43 -0.75 4.36 4.04 2f0yB1 GLN 48 HB2 -0.01 0.10 0.08 -0.04 2.15 2.28 2f0yB1 GLN 48 HB3 -0.02 0.07 0.14 -0.04 2.02 2.16 2f0yB1 GLN 48 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 2f0yB1 GLN 48 HG3 -0.03 -0.04 -0.04 -0.04 2.39 2.24 2f0yB1 GLN 48 HE21 0.02 -0.04 0.08 -0.04 6.97 6.99 2f0yB1 GLN 48 HE22 0.00 -0.01 0.06 -0.04 7.69 7.71 2f0yB1 ALA 49 H -0.02 0.60 -0.20 -0.55 8.40 8.23 2f0yB1 ALA 49 HA -0.06 -0.01 0.52 -0.75 4.34 4.03 2f0yB1 ALA 49 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2f0yB1 LYS 50 H -0.01 0.41 -0.15 -0.55 8.42 8.11 2f0yB1 LYS 50 HA -0.02 0.05 0.53 -0.75 4.32 4.13 2f0yB1 LYS 50 HB2 -0.00 0.08 0.17 -0.04 1.87 2.07 2f0yB1 LYS 50 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2f0yB1 LYS 50 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 2f0yB1 LYS 50 HG3 -0.01 0.22 0.02 -0.04 1.46 1.65 2f0yB1 LYS 50 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2f0yB1 LYS 50 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2f0yB1 LYS 50 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2f0yB1 LYS 50 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 2f0yB1 VAL 51 H -0.00 0.44 -0.14 -0.55 8.24 7.99 2f0yB1 VAL 51 HA 0.01 0.10 0.56 -0.75 4.13 4.04 2f0yB1 VAL 51 HB 0.02 0.07 0.18 -0.04 2.12 2.35 2f0yB1 VAL 51 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.91 2f0yB1 VAL 51 HG23 0.02 0.03 0.06 -0.04 0.95 1.01 2f0yB1 GLU 52 H -0.00 0.48 -0.05 -0.55 8.60 8.49 2f0yB1 GLU 52 HA 0.15 0.01 0.37 -0.75 4.29 4.07 2f0yB1 GLU 52 HB2 -0.11 0.08 0.22 -0.04 2.09 2.24 2f0yB1 GLU 52 HB3 -0.32 -0.00 0.06 -0.04 1.99 1.68 2f0yB1 GLU 52 HG2 0.11 -0.10 0.08 -0.04 2.34 2.39 2f0yB1 GLU 52 HG3 -0.03 0.40 0.17 -0.04 2.34 2.85 2f0yB1 GLU 53 H -0.03 0.49 -0.29 -0.55 8.60 8.23 2f0yB1 GLU 53 HA -0.02 0.02 0.38 -0.75 4.29 3.92 2f0yB1 GLU 53 HB2 -0.03 0.19 0.22 -0.04 2.09 2.43 2f0yB1 GLU 53 HB3 -0.01 0.03 0.07 -0.04 1.99 2.03 2f0yB1 GLU 53 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2f0yB1 GLU 53 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.32 2f0yB1 LYS 54 H -0.01 0.43 -0.12 -0.55 8.42 8.16 2f0yB1 LYS 54 HA -0.02 -0.02 0.40 -0.75 4.32 3.93 2f0yB1 LYS 54 HB2 -0.01 0.04 0.18 -0.04 1.87 2.04 2f0yB1 LYS 54 HB3 -0.02 0.08 0.12 -0.04 1.79 1.94 2f0yB1 LYS 54 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 2f0yB1 LYS 54 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.41 2f0yB1 LYS 54 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 2f0yB1 LYS 54 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2f0yB1 LYS 54 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2f0yB1 LYS 54 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 2f0yB1 ILE 55 H -0.02 0.52 -0.32 -0.55 8.25 7.88 2f0yB1 ILE 55 HA -0.26 0.03 0.49 -0.75 4.18 3.69 2f0yB1 ILE 55 HB -0.00 0.05 0.10 -0.04 1.89 2.00 2f0yB1 ILE 55 HG12 0.01 0.35 -0.01 -0.04 1.49 1.80 2f0yB1 ILE 55 HG13 0.05 -0.14 -0.03 -0.04 1.21 1.05 2f0yB1 ILE 55 HG23 -0.99 -0.02 -0.03 -0.04 0.93 -0.15 2f0yB1 ILE 55 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 2f0yB1 GLN 56 H 0.01 0.53 -0.16 -0.55 8.47 8.31 2f0yB1 GLN 56 HA 0.15 0.03 0.38 -0.75 4.36 4.17 2f0yB1 GLN 56 HB2 0.10 0.04 0.18 -0.04 2.15 2.43 2f0yB1 GLN 56 HB3 0.05 0.06 0.24 -0.04 2.02 2.33 2f0yB1 GLN 56 HG2 0.08 -0.04 0.01 -0.04 2.40 2.40 2f0yB1 GLN 56 HG3 0.11 -0.04 -0.17 -0.04 2.39 2.25 2f0yB1 GLN 56 HE21 0.45 0.08 0.02 -0.04 6.97 7.48 2f0yB1 GLN 56 HE22 0.26 -0.12 0.15 -0.04 7.69 7.93 2f0yB1 GLU 57 H 0.01 0.39 -0.02 -0.55 8.60 8.43 2f0yB1 GLU 57 HA 0.06 -0.02 0.39 -0.75 4.29 3.96 2f0yB1 GLU 57 HB2 0.02 0.07 0.07 -0.04 2.09 2.20 2f0yB1 GLU 57 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 2f0yB1 GLU 57 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 2f0yB1 GLU 57 HG3 0.00 0.30 0.18 -0.04 2.34 2.78 2f0yB1 VAL 58 H -0.04 0.38 -0.18 -0.55 8.24 7.86 2f0yB1 VAL 58 HA 0.11 -0.03 0.32 -0.75 4.13 3.77 2f0yB1 VAL 58 HB -0.18 0.08 0.11 -0.04 2.12 2.09 2f0yB1 VAL 58 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.64 2f0yB1 VAL 58 HG23 -0.04 0.05 0.11 -0.04 0.95 1.02 2f0yB1 PHE 59 H -0.04 0.57 -0.22 -0.55 8.34 8.10 2f0yB1 PHE 59 HA -0.22 -0.07 0.36 -0.75 4.62 3.94 2f0yB1 PHE 59 HB2 0.01 0.15 0.26 -0.04 3.15 3.52 2f0yB1 PHE 59 HB3 -0.05 -0.03 -0.04 -0.04 3.06 2.90 2f0yB1 PHE 59 HD2 -0.18 -0.04 -0.07 -0.04 7.28 6.95 2f0yB1 PHE 59 HE2 -0.37 -0.00 -0.07 -0.04 7.38 6.90 2f0yB1 PHE 59 HZ -0.12 0.23 0.05 -0.04 7.32 7.45 2f0yB1 SER 60 H 0.20 0.86 0.10 -0.55 8.46 9.08 2f0yB1 SER 60 HA 0.13 -0.06 0.33 -0.75 4.49 4.13 2f0yB1 SER 60 HB2 0.11 -0.03 0.05 -0.04 3.95 4.04 2f0yB1 SER 60 HB3 0.10 0.05 0.26 -0.04 3.93 4.30 2f0yB1 SER 61 H 0.14 0.52 0.02 -0.55 8.46 8.59 2f0yB1 SER 61 HA 0.09 -0.11 0.32 -0.75 4.49 4.03 2f0yB1 SER 61 HB2 0.12 -0.13 0.07 -0.04 3.95 3.97 2f0yB1 SER 61 HB3 0.33 0.26 0.11 -0.04 3.93 4.59 2f0yB1 TYR 62 H 0.72 0.38 -0.16 -0.55 8.29 8.68 2f0yB1 TYR 62 HA 0.01 -0.06 0.36 -0.75 4.56 4.12 2f0yB1 TYR 62 HB2 0.01 0.16 0.17 -0.04 3.06 3.36 2f0yB1 TYR 62 HB3 -0.00 -0.12 0.04 -0.04 2.98 2.85 2f0yB1 TYR 62 HD2 0.02 -0.03 0.08 -0.04 7.15 7.17 2f0yB1 TYR 62 HE2 0.01 -0.06 0.05 -0.04 6.85 6.81 2f0yB1 LYS 63 H 0.14 0.48 -0.04 -0.55 8.42 8.44 2f0yB1 LYS 63 HA 0.05 0.00 0.33 -0.75 4.32 3.95 2f0yB1 LYS 63 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 2f0yB1 LYS 63 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 2f0yB1 LYS 63 HG2 0.08 0.14 0.13 -0.04 1.46 1.76 2f0yB1 LYS 63 HG3 0.06 0.02 0.03 -0.04 1.46 1.53 2f0yB1 LYS 63 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 2f0yB1 LYS 63 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 2f0yB1 LYS 63 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 2f0yB1 LYS 63 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 2f0yB1 ARG 70 HA 0.02 -0.08 0.23 -0.75 4.34 3.77 2f0yB1 ARG 70 HB2 0.01 -0.03 -0.09 -0.04 1.90 1.75 2f0yB1 ARG 70 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.69 2f0yB1 ARG 70 HG2 0.01 0.00 0.04 -0.04 1.67 1.68 2f0yB1 ARG 70 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 2f0yB1 ARG 70 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2f0yB1 ARG 70 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 2f0yB1 LEU 71 H 0.04 0.01 0.12 -0.55 8.37 7.99 2f0yB1 LEU 71 HA 0.08 0.14 0.47 -0.75 4.35 4.28 2f0yB1 LEU 71 HB2 0.03 -0.11 0.08 -0.04 1.64 1.61 2f0yB1 LEU 71 HB3 0.05 0.05 -0.10 -0.04 1.64 1.61 2f0yB1 LEU 71 HG 0.05 -0.04 0.04 -0.04 1.64 1.65 2f0yB1 LEU 71 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2f0yB1 LEU 71 HD23 0.21 0.05 -0.09 -0.04 0.89 1.02 2f0yB1 VAL 72 H 0.05 0.26 0.22 -0.55 8.24 8.22 2f0yB1 VAL 72 HA 0.02 0.10 0.99 -0.75 4.13 4.49 2f0yB1 VAL 72 HB 0.00 0.01 0.03 -0.04 2.12 2.13 2f0yB1 VAL 72 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 2f0yB1 VAL 72 HG23 0.01 0.08 -0.16 -0.04 0.95 0.83 2f0yB1 LEU 73 H 0.03 0.16 0.06 -0.55 8.37 8.07 2f0yB1 LEU 73 HA 0.08 0.16 0.69 -0.75 4.35 4.52 2f0yB1 LEU 73 HB2 0.06 0.07 0.01 -0.04 1.64 1.74 2f0yB1 LEU 73 HB3 0.05 0.01 0.14 -0.04 1.64 1.81 2f0yB1 LEU 73 HG 0.15 -0.13 -0.18 -0.04 1.64 1.44 2f0yB1 LEU 73 HD13 0.16 -0.01 -0.13 -0.04 0.93 0.91 2f0yB1 LEU 73 HD23 0.04 0.06 -0.04 -0.04 0.89 0.91 2f0yB1 GLN 74 H -0.02 0.32 0.06 -0.55 8.47 8.29 2f0yB1 GLN 74 HA -0.07 0.03 0.24 -0.75 4.36 3.80 2f0yB1 GLN 74 HB2 -0.51 0.02 0.13 -0.04 2.15 1.75 2f0yB1 GLN 74 HB3 -0.25 -0.07 0.16 -0.04 2.02 1.82 2f0yB1 GLN 74 HG2 -0.06 0.12 0.08 -0.04 2.40 2.50 2f0yB1 GLN 74 HG3 -0.11 0.07 0.01 -0.04 2.39 2.33 2f0yB1 GLN 74 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.84 2f0yB1 GLN 74 HE22 -0.02 0.09 -0.11 -0.04 7.69 7.61 2f0yB1 ARG 75 H 0.03 1.03 0.65 -0.55 8.46 9.61 2f0yB1 ARG 75 HA 0.18 0.04 0.29 -0.75 4.34 4.10 2f0yB1 ARG 75 HB2 0.02 -0.11 0.22 -0.04 1.90 2.00 2f0yB1 ARG 75 HB3 0.04 0.04 0.02 -0.04 1.80 1.86 2f0yB1 ARG 75 HG2 0.07 0.04 0.06 -0.04 1.67 1.80 2f0yB1 ARG 75 HG3 0.08 0.10 0.11 -0.04 1.67 1.92 2f0yB1 ARG 75 HD2 0.02 -0.12 0.04 -0.04 3.22 3.12 2f0yB1 ARG 75 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 2f0yB1 GLU 76 H 0.02 0.16 0.00 -0.55 8.60 8.23 2f0yB1 GLU 76 HA 0.13 0.08 0.40 -0.75 4.29 4.15 2f0yB1 GLU 76 HB2 0.02 0.05 0.13 -0.04 2.09 2.24 2f0yB1 GLU 76 HB3 0.01 -0.08 0.10 -0.04 1.99 1.98 2f0yB1 GLU 76 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 2f0yB1 GLU 76 HG3 0.09 -0.01 -0.18 -0.04 2.34 2.21 2f0yB1 LYS 77 H -0.02 0.08 -0.19 -0.55 8.42 7.73 2f0yB1 LYS 77 HA 0.04 0.01 0.34 -0.75 4.32 3.96 2f0yB1 LYS 77 HB2 -0.16 -0.01 0.11 -0.04 1.87 1.77 2f0yB1 LYS 77 HB3 -0.15 0.03 -0.10 -0.04 1.79 1.53 2f0yB1 LYS 77 HG2 -0.04 -0.12 0.04 -0.04 1.46 1.29 2f0yB1 LYS 77 HG3 -0.08 0.08 0.07 -0.04 1.46 1.50 2f0yB1 LYS 77 HD2 -0.04 0.09 -0.12 -0.04 1.69 1.58 2f0yB1 LYS 77 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.57 2f0yB1 LYS 77 HE2 -0.05 0.05 0.01 -0.04 2.99 2.96 2f0yB1 LYS 77 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.83 2f0yB1 HIS 78 H -0.04 0.60 -0.20 -0.55 8.41 8.23 2f0yB1 HIS 78 HA 0.13 -0.19 0.55 -0.75 4.63 4.37 2f0yB1 HIS 78 HB2 0.10 0.18 0.11 -0.04 3.26 3.62 2f0yB1 HIS 78 HB3 0.11 -0.06 -0.02 -0.04 3.20 3.19 2f0yB1 HIS 78 HD2 0.03 0.03 -0.42 -0.04 6.97 6.56 2f0yB1 HIS 78 HE1 -0.04 0.21 -0.17 -0.04 7.75 7.71 2f0yB1 PHE 79 H 0.33 1.02 0.18 -0.55 8.34 9.31 2f0yB1 PHE 79 HA 0.09 -0.01 0.38 -0.75 4.62 4.33 2f0yB1 PHE 79 HB2 0.07 0.03 0.07 -0.04 3.15 3.27 2f0yB1 PHE 79 HB3 0.08 0.06 0.21 -0.04 3.06 3.37 2f0yB1 PHE 79 HD2 0.04 0.01 -0.04 -0.04 7.28 7.25 2f0yB1 PHE 79 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2f0yB1 PHE 79 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2f0yB1 HIS 80 H 0.29 0.59 -0.08 -0.55 8.41 8.66 2f0yB1 HIS 80 HA -0.12 -0.01 0.40 -0.75 4.63 4.14 2f0yB1 HIS 80 HB2 0.08 -0.03 0.08 -0.04 3.26 3.35 2f0yB1 HIS 80 HB3 0.08 0.17 0.13 -0.04 3.20 3.53 2f0yB1 HIS 80 HD2 0.02 -0.01 0.01 -0.04 6.97 6.93 2f0yB1 HIS 80 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.68 2f0yB1 TYR 81 H 0.28 0.42 -0.16 -0.55 8.29 8.28 2f0yB1 TYR 81 HA -0.01 -0.03 0.38 -0.75 4.56 4.15 2f0yB1 TYR 81 HB2 0.09 0.18 0.13 -0.04 3.06 3.43 2f0yB1 TYR 81 HB3 0.10 0.13 0.21 -0.04 2.98 3.37 2f0yB1 TYR 81 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 2f0yB1 TYR 81 HE2 -0.30 -0.06 -0.16 -0.04 6.85 6.29 2f0yB1 LEU 82 H 0.11 0.77 -0.01 -0.55 8.37 8.70 2f0yB1 LEU 82 HA -0.01 -0.09 0.36 -0.75 4.35 3.86 2f0yB1 LEU 82 HB2 -0.04 0.13 0.14 -0.04 1.64 1.83 2f0yB1 LEU 82 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.44 2f0yB1 LEU 82 HG 0.14 -0.07 -0.01 -0.04 1.64 1.66 2f0yB1 LEU 82 HD13 0.07 -0.00 -0.26 -0.04 0.93 0.70 2f0yB1 LEU 82 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 2f0yB1 LYS 83 H -0.41 0.91 -0.01 -0.55 8.42 8.36 2f0yB1 LYS 83 HA -0.33 -0.03 0.33 -0.75 4.32 3.54 2f0yB1 LYS 83 HB2 -1.06 0.05 0.09 -0.04 1.87 0.91 2f0yB1 LYS 83 HB3 -0.47 0.04 0.17 -0.04 1.79 1.49 2f0yB1 LYS 83 HG2 -0.23 -0.02 -0.20 -0.04 1.46 0.97 2f0yB1 LYS 83 HG3 -0.28 -0.04 0.01 -0.04 1.46 1.12 2f0yB1 LYS 83 HD2 -0.35 0.01 -0.05 -0.04 1.69 1.27 2f0yB1 LYS 83 HD3 -0.13 -0.02 -0.04 -0.04 1.68 1.46 2f0yB1 LYS 83 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.98 2f0yB1 LYS 83 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2f0yB1 ARG 84 H -0.36 0.74 -0.09 -0.55 8.46 8.20 2f0yB1 ARG 84 HA -0.20 -0.04 0.43 -0.75 4.34 3.77 2f0yB1 ARG 84 HB2 -0.50 0.07 0.15 -0.04 1.90 1.58 2f0yB1 ARG 84 HB3 -0.20 0.01 0.21 -0.04 1.80 1.78 2f0yB1 ARG 84 HG2 -0.05 -0.06 -0.01 -0.04 1.67 1.51 2f0yB1 ARG 84 HG3 -0.10 -0.00 -0.05 -0.04 1.67 1.48 2f0yB1 ARG 84 HD2 -0.12 0.01 0.03 -0.04 3.22 3.09 2f0yB1 ARG 84 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2f0yB1 GLY 85 H -0.19 0.56 0.07 -0.55 8.43 8.32 2f0yB1 GLY 85 HA2 -0.27 0.07 0.38 -0.51 4.01 3.67 2f0yB1 GLY 85 HA3 -0.56 -0.03 0.34 -0.51 4.01 3.26 2f0yB1 LEU 86 H -0.32 0.59 -0.19 -0.55 8.37 7.90 2f0yB1 LEU 86 HA -0.31 -0.07 0.28 -0.75 4.35 3.50 2f0yB1 LEU 86 HB2 -0.21 -0.01 0.06 -0.04 1.64 1.43 2f0yB1 LEU 86 HB3 -0.20 0.22 0.05 -0.04 1.64 1.67 2f0yB1 LEU 86 HG -0.15 -0.01 -0.17 -0.04 1.64 1.27 2f0yB1 LEU 86 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.76 2f0yB1 LEU 86 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 2f0yB1 ARG 87 H -0.21 0.63 -0.34 -0.55 8.46 7.99 2f0yB1 ARG 87 HA -0.17 0.11 0.96 -0.75 4.34 4.49 2f0yB1 ARG 87 HB2 -0.13 0.06 0.11 -0.04 1.90 1.90 2f0yB1 ARG 87 HB3 -0.11 -0.04 0.03 -0.04 1.80 1.64 2f0yB1 ARG 87 HG2 -0.08 -0.07 0.00 -0.04 1.67 1.48 2f0yB1 ARG 87 HG3 -0.10 -0.03 0.07 -0.04 1.67 1.57 2f0yB1 ARG 87 HD2 -0.12 0.11 -0.06 -0.04 3.22 3.10 2f0yB1 ARG 87 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 2f0yB1 GLN 88 H -0.17 0.47 0.15 -0.55 8.47 8.37 2f0yB1 GLN 88 HA -0.13 0.12 0.83 -0.75 4.36 4.43 2f0yB1 GLN 88 HB2 -0.08 -0.04 -0.13 -0.04 2.15 1.86 2f0yB1 GLN 88 HB3 -0.06 -0.07 -0.16 -0.04 2.02 1.70 2f0yB1 GLN 88 HG2 -0.05 -0.03 0.06 -0.04 2.40 2.34 2f0yB1 GLN 88 HG3 -0.07 0.17 -0.01 -0.04 2.39 2.43 2f0yB1 GLN 88 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 2f0yB1 GLN 88 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.63 2f0yB1 LEU 89 H -0.08 0.25 0.18 -0.55 8.37 8.17 2f0yB1 LEU 89 HA -0.10 0.13 0.90 -0.75 4.35 4.52 2f0yB1 LEU 89 HB2 -0.09 0.02 0.02 -0.04 1.64 1.55 2f0yB1 LEU 89 HB3 -0.26 -0.11 0.07 -0.04 1.64 1.30 2f0yB1 LEU 89 HG -0.31 0.13 -0.44 -0.04 1.64 0.98 2f0yB1 LEU 89 HD13 -0.31 -0.02 -0.08 -0.04 0.93 0.49 2f0yB1 LEU 89 HD23 -0.74 0.01 0.01 -0.04 0.89 0.12 2f0yB1 THR 90 H 0.12 0.10 0.14 -0.55 8.28 8.10 2f0yB1 THR 90 HA 0.07 0.18 0.47 -0.75 4.39 4.36 2f0yB1 THR 90 HB 0.10 0.02 0.17 -0.04 4.32 4.56 2f0yB1 THR 90 HG23 0.11 0.05 0.06 -0.04 1.22 1.39 2f0yB1 ASP 91 H 0.07 0.21 0.14 -0.55 8.40 8.28 2f0yB1 ASP 91 HA 0.08 0.17 0.38 -0.75 4.63 4.52 2f0yB1 ASP 91 HB2 0.05 0.03 0.16 -0.04 2.71 2.90 2f0yB1 ASP 91 HB3 0.05 0.06 0.12 -0.04 2.70 2.89 2f0yB1 ALA 92 H 0.16 -0.03 -0.96 -0.55 8.40 7.02 2f0yB1 ALA 92 HA 0.03 0.12 0.44 -0.75 4.34 4.18 2f0yB1 ALA 92 HB3 0.10 0.02 0.02 -0.04 1.41 1.51 2f0yB1 TYR 93 H 0.34 0.50 -0.27 -0.55 8.29 8.31 2f0yB1 TYR 93 HA 0.10 0.11 0.67 -0.75 4.56 4.68 2f0yB1 TYR 93 HB2 0.07 0.17 0.01 -0.04 3.06 3.28 2f0yB1 TYR 93 HB3 0.10 0.01 0.10 -0.04 2.98 3.14 2f0yB1 TYR 93 HD2 0.17 -0.03 -0.02 -0.04 7.15 7.23 2f0yB1 TYR 93 HE2 0.33 -0.04 0.01 -0.04 6.85 7.10 2f0yB1 GLU 94 H 0.07 0.38 -0.66 -0.55 8.60 7.84 2f0yB1 GLU 94 HA 0.08 0.12 0.41 -0.75 4.29 4.15 2f0yB1 GLU 94 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 2f0yB1 GLU 94 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 2f0yB1 GLU 94 HG2 0.06 -0.01 0.02 -0.04 2.34 2.36 2f0yB1 GLU 94 HG3 0.07 0.10 0.09 -0.04 2.34 2.56 2f0yB1 CYS 95 H 0.03 0.18 -0.31 -0.55 8.50 7.85 2f0yB1 CYS 95 HA 0.03 0.14 0.50 -0.75 4.58 4.49 2f0yB1 CYS 95 HB2 0.00 0.00 0.06 -0.04 2.97 2.99 2f0yB1 CYS 95 HB3 -0.00 0.03 0.06 -0.04 2.97 3.02 2f0yB1 LEU 96 H 0.10 0.28 -0.49 -0.55 8.37 7.71 2f0yB1 LEU 96 HA 0.11 0.16 0.71 -0.75 4.35 4.57 2f0yB1 LEU 96 HB2 0.28 0.08 0.02 -0.04 1.64 1.98 2f0yB1 LEU 96 HB3 0.26 0.00 0.10 -0.04 1.64 1.96 2f0yB1 LEU 96 HG 0.08 -0.05 -0.24 -0.04 1.64 1.39 2f0yB1 LEU 96 HD13 0.31 -0.01 -0.03 -0.04 0.93 1.17 2f0yB1 LEU 96 HD23 0.17 0.02 -0.05 -0.04 0.89 0.99 2f0yB1 ASP 97 H 0.08 0.28 -0.57 -0.55 8.40 7.64 2f0yB1 ASP 97 HA 0.10 0.12 0.40 -0.75 4.63 4.50 2f0yB1 ASP 97 HB2 0.06 0.11 0.12 -0.04 2.71 2.96 2f0yB1 ASP 97 HB3 0.05 -0.01 0.03 -0.04 2.70 2.72 2f0yB1 ALA 98 H 0.06 0.14 -0.27 -0.55 8.40 7.77 2f0yB1 ALA 98 HA 0.04 0.16 0.61 -0.75 4.34 4.40 2f0yB1 ALA 98 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2f0yB1 SER 99 H 0.11 0.42 -0.81 -0.55 8.46 7.63 2f0yB1 SER 99 HA 0.21 0.11 0.73 -0.75 4.49 4.80 2f0yB1 SER 99 HB2 0.17 0.07 0.06 -0.04 3.95 4.20 2f0yB1 SER 99 HB3 0.27 -0.10 0.15 -0.04 3.93 4.22 2f0yB1 ARG 100 H 0.12 0.71 0.17 -0.55 8.46 8.90 2f0yB1 ARG 100 HA 0.08 -0.02 0.49 -0.75 4.34 4.15 2f0yB1 ARG 100 HB2 0.29 0.26 0.29 -0.04 1.90 2.70 2f0yB1 ARG 100 HB3 0.19 -0.07 0.09 -0.04 1.80 1.97 2f0yB1 ARG 100 HG2 0.09 -0.08 0.09 -0.04 1.67 1.72 2f0yB1 ARG 100 HG3 0.13 0.21 0.18 -0.04 1.67 2.15 2f0yB1 ARG 100 HD2 0.12 -0.03 0.09 -0.04 3.22 3.36 2f0yB1 ARG 100 HD3 0.30 -0.03 0.15 -0.04 3.22 3.60 2f0yB1 PRO 101 HA -0.01 0.09 0.44 -0.51 4.44 4.45 2f0yB1 PRO 101 HB2 -0.31 -0.02 -0.01 -0.04 2.28 1.90 2f0yB1 PRO 101 HB3 -0.22 0.01 0.02 -0.04 2.02 1.78 2f0yB1 PRO 101 HG2 -0.03 0.24 -0.04 -0.04 2.03 2.15 2f0yB1 PRO 101 HG3 0.00 0.02 -0.06 -0.04 2.03 1.95 2f0yB1 PRO 101 HD2 0.01 -0.08 -0.01 -0.04 3.68 3.55 2f0yB1 PRO 101 HD3 0.09 0.57 0.10 -0.04 3.65 4.37 2f0yB1 TRP 102 H -0.07 0.24 -0.51 -0.55 7.97 7.08 2f0yB1 TRP 102 HA -0.51 0.03 0.40 -0.75 4.62 3.78 2f0yB1 TRP 102 HB2 -0.53 0.43 0.18 -0.04 3.23 3.27 2f0yB1 TRP 102 HB3 -2.15 -0.08 -0.07 -0.04 3.23 0.89 2f0yB1 TRP 102 HD1 -0.11 0.01 -0.00 -0.04 7.22 7.08 2f0yB1 TRP 102 HE1 0.06 -0.11 -0.26 -0.04 10.20 9.84 2f0yB1 TRP 102 HE3 -0.71 -0.05 0.01 -0.04 7.59 6.80 2f0yB1 TRP 102 HZ2 0.23 -0.06 -0.03 -0.04 7.44 7.53 2f0yB1 TRP 102 HZ3 0.81 0.05 -0.07 -0.04 7.13 7.88 2f0yB1 TRP 102 HH2 0.49 0.04 -0.07 -0.04 7.19 7.61 2f0yB1 LEU 103 H -0.06 0.39 -0.08 -0.55 8.37 8.07 2f0yB1 LEU 103 HA 0.24 -0.10 0.34 -0.75 4.35 4.07 2f0yB1 LEU 103 HB2 -0.02 0.24 0.19 -0.04 1.64 2.01 2f0yB1 LEU 103 HB3 -0.08 0.00 -0.00 -0.04 1.64 1.52 2f0yB1 LEU 103 HG 0.17 0.06 0.05 -0.04 1.64 1.88 2f0yB1 LEU 103 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.97 2f0yB1 LEU 103 HD23 0.45 -0.04 -0.01 -0.04 0.89 1.25 2f0yB1 CYS 104 H -0.07 0.37 -0.41 -0.55 8.50 7.84 2f0yB1 CYS 104 HA -0.10 0.08 0.45 -0.75 4.58 4.25 2f0yB1 CYS 104 HB2 -0.06 0.14 0.19 -0.04 2.97 3.20 2f0yB1 CYS 104 HB3 -0.05 -0.04 -0.01 -0.04 2.97 2.84 2f0yB1 TYR 105 H -0.04 0.56 0.01 -0.55 8.29 8.27 2f0yB1 TYR 105 HA -0.09 -0.00 0.36 -0.75 4.56 4.08 2f0yB1 TYR 105 HB2 -0.31 0.17 0.16 -0.04 3.06 3.05 2f0yB1 TYR 105 HB3 -0.32 0.01 0.22 -0.04 2.98 2.85 2f0yB1 TYR 105 HD2 0.04 -0.04 -0.10 -0.04 7.15 7.02 2f0yB1 TYR 105 HE2 0.23 0.01 -0.08 -0.04 6.85 6.97 2f0yB1 TRP 106 H 0.05 0.75 -0.08 -0.55 7.97 8.14 2f0yB1 TRP 106 HA -0.39 0.00 0.36 -0.75 4.62 3.83 2f0yB1 TRP 106 HB2 0.13 0.06 -0.00 -0.04 3.23 3.38 2f0yB1 TRP 106 HB3 0.08 0.02 -0.13 -0.04 3.23 3.16 2f0yB1 TRP 106 HD1 0.14 0.05 -0.04 -0.04 7.22 7.33 2f0yB1 TRP 106 HE1 0.88 0.01 -0.04 -0.04 10.20 11.00 2f0yB1 TRP 106 HE3 0.31 0.02 -0.18 -0.04 7.59 7.70 2f0yB1 TRP 106 HZ2 -0.50 0.00 -0.05 -0.04 7.44 6.85 2f0yB1 TRP 106 HZ3 0.22 0.00 -0.07 -0.04 7.13 7.24 2f0yB1 TRP 106 HH2 -0.19 0.00 -0.05 -0.04 7.19 6.92 2f0yB1 ILE 107 H 0.07 0.44 -0.31 -0.55 8.25 7.90 2f0yB1 ILE 107 HA 0.02 -0.03 0.49 -0.75 4.18 3.91 2f0yB1 ILE 107 HB -0.15 0.16 0.20 -0.04 1.89 2.07 2f0yB1 ILE 107 HG12 -0.27 -0.15 0.01 -0.04 1.49 1.04 2f0yB1 ILE 107 HG13 -0.15 0.13 0.11 -0.04 1.21 1.25 2f0yB1 ILE 107 HG23 -0.18 -0.03 -0.09 -0.04 0.93 0.60 2f0yB1 ILE 107 HD13 -0.92 -0.01 -0.12 -0.04 0.88 -0.21 2f0yB1 LEU 108 H -0.06 0.88 0.14 -0.55 8.37 8.78 2f0yB1 LEU 108 HA -0.05 0.03 0.41 -0.75 4.35 3.99 2f0yB1 LEU 108 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 2f0yB1 LEU 108 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2f0yB1 LEU 108 HG -0.06 0.12 0.09 -0.04 1.64 1.74 2f0yB1 LEU 108 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 2f0yB1 LEU 108 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 2f0yB1 HIS 109 H -0.08 0.73 -0.15 -0.55 8.41 8.36 2f0yB1 HIS 109 HA -0.11 -0.01 0.46 -0.75 4.63 4.22 2f0yB1 HIS 109 HB2 -0.50 0.05 0.13 -0.04 3.26 2.90 2f0yB1 HIS 109 HB3 -0.47 0.07 0.09 -0.04 3.20 2.85 2f0yB1 HIS 109 HD2 -0.45 -0.05 -0.08 -0.04 6.97 6.34 2f0yB1 HIS 109 HE1 0.00 -0.16 -0.34 -0.04 7.75 7.21 2f0yB1 SER 110 H -0.09 0.41 -0.26 -0.55 8.46 7.96 2f0yB1 SER 110 HA -0.23 0.03 0.53 -0.75 4.49 4.06 2f0yB1 SER 110 HB2 -0.02 0.12 0.12 -0.04 3.95 4.13 2f0yB1 SER 110 HB3 -0.05 -0.09 0.00 -0.04 3.93 3.75 2f0yB1 LEU 111 H -0.06 0.42 -0.31 -0.55 8.37 7.88 2f0yB1 LEU 111 HA 0.06 0.01 0.48 -0.75 4.35 4.15 2f0yB1 LEU 111 HB2 -0.01 0.17 0.17 -0.04 1.64 1.93 2f0yB1 LEU 111 HB3 0.05 0.10 0.02 -0.04 1.64 1.77 2f0yB1 LEU 111 HG -0.04 0.20 -0.05 -0.04 1.64 1.71 2f0yB1 LEU 111 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2f0yB1 LEU 111 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 2f0yB1 GLU 112 H -0.08 0.34 -0.18 -0.55 8.60 8.13 2f0yB1 GLU 112 HA -0.02 0.04 0.43 -0.75 4.29 3.98 2f0yB1 GLU 112 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 2f0yB1 GLU 112 HB3 -0.14 0.14 0.29 -0.04 1.99 2.24 2f0yB1 GLU 112 HG2 -0.02 0.07 -0.16 -0.04 2.34 2.19 2f0yB1 GLU 112 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 2f0yB1 LEU 113 H -0.29 0.65 0.04 -0.55 8.37 8.22 2f0yB1 LEU 113 HA -0.09 0.07 0.38 -0.75 4.35 3.97 2f0yB1 LEU 113 HB2 -0.26 0.02 0.14 -0.04 1.64 1.50 2f0yB1 LEU 113 HB3 -0.13 -0.02 -0.07 -0.04 1.64 1.38 2f0yB1 LEU 113 HG -0.50 -0.02 -0.02 -0.04 1.64 1.06 2f0yB1 LEU 113 HD13 -0.29 -0.05 -0.31 -0.04 0.93 0.24 2f0yB1 LEU 113 HD23 -0.05 0.07 -0.03 -0.04 0.89 0.83 2f0yB1 LEU 114 H -0.06 0.39 -0.36 -0.55 8.37 7.80 2f0yB1 LEU 114 HA 0.01 0.05 0.40 -0.75 4.35 4.06 2f0yB1 LEU 114 HB2 0.05 0.16 0.07 -0.04 1.64 1.88 2f0yB1 LEU 114 HB3 0.07 -0.07 0.08 -0.04 1.64 1.67 2f0yB1 LEU 114 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 2f0yB1 LEU 114 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 2f0yB1 LEU 114 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 2f0yB1 ASP 115 H -0.02 0.38 -1.13 -0.55 8.40 7.08 2f0yB1 ASP 115 HA -0.00 0.05 0.34 -0.75 4.63 4.26 2f0yB1 ASP 115 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 2f0yB1 ASP 115 HB3 -0.00 0.09 -0.08 -0.04 2.70 2.67 2f0yB1 GLU 116 H 0.02 0.73 0.03 -0.55 8.60 8.84 2f0yB1 GLU 116 HA -0.03 0.14 0.91 -0.75 4.29 4.56 2f0yB1 GLU 116 HB2 0.16 -0.02 0.12 -0.04 2.09 2.30 2f0yB1 GLU 116 HB3 0.19 -0.05 0.00 -0.04 1.99 2.09 2f0yB1 GLU 116 HG2 0.00 0.28 -0.55 -0.04 2.34 2.03 2f0yB1 GLU 116 HG3 0.22 -0.11 -0.08 -0.04 2.34 2.33 2f0yB1 PRO 117 HA 0.01 0.02 0.34 -0.51 4.44 4.30 2f0yB1 PRO 117 HB2 0.00 -0.03 -0.10 -0.04 2.28 2.11 2f0yB1 PRO 117 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2f0yB1 PRO 117 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 2f0yB1 PRO 117 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 2f0yB1 PRO 117 HD2 -0.04 0.10 0.24 -0.04 3.68 3.94 2f0yB1 PRO 117 HD3 -0.02 0.18 0.14 -0.04 3.65 3.91 2f0yB1 ILE 118 H -0.00 0.16 0.14 -0.55 8.25 8.00 2f0yB1 ILE 118 HA 0.01 0.22 0.87 -0.75 4.18 4.53 2f0yB1 ILE 118 HB -0.02 -0.02 0.15 -0.04 1.89 1.96 2f0yB1 ILE 118 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 2f0yB1 ILE 118 HG13 -0.02 -0.00 -0.03 -0.04 1.21 1.12 2f0yB1 ILE 118 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2f0yB1 ILE 118 HD13 0.01 0.05 -0.19 -0.04 0.88 0.70 2f0yB1 PRO 119 HA -0.01 0.10 0.43 -0.51 4.44 4.46 2f0yB1 PRO 119 HB2 -0.01 -0.28 0.12 -0.04 2.28 2.07 2f0yB1 PRO 119 HB3 -0.00 0.05 0.15 -0.04 2.02 2.17 2f0yB1 PRO 119 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 2f0yB1 PRO 119 HG3 0.02 0.11 0.06 -0.04 2.03 2.17 2f0yB1 PRO 119 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 2f0yB1 PRO 119 HD3 0.03 0.46 0.25 -0.04 3.65 4.35 2f0yB1 GLN 120 H -0.01 0.20 0.20 -0.55 8.47 8.31 2f0yB1 GLN 120 HA -0.03 0.18 0.51 -0.75 4.36 4.26 2f0yB1 GLN 120 HB2 -0.02 -0.00 0.14 -0.04 2.15 2.23 2f0yB1 GLN 120 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2f0yB1 GLN 120 HG2 -0.02 0.03 0.07 -0.04 2.40 2.44 2f0yB1 GLN 120 HG3 -0.03 0.02 0.06 -0.04 2.39 2.40 2f0yB1 GLN 120 HE21 -0.04 0.06 -0.02 -0.04 6.97 6.92 2f0yB1 GLN 120 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.65 2f0yB1 ILE 121 H -0.02 0.03 -0.23 -0.55 8.25 7.49 2f0yB1 ILE 121 HA -0.02 0.17 0.65 -0.75 4.18 4.23 2f0yB1 ILE 121 HB -0.02 0.09 -0.09 -0.04 1.89 1.83 2f0yB1 ILE 121 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2f0yB1 ILE 121 HG13 -0.01 -0.15 0.08 -0.04 1.21 1.09 2f0yB1 ILE 121 HG23 -0.01 0.02 0.01 -0.04 0.93 0.91 2f0yB1 ILE 121 HD13 -0.01 0.04 0.00 -0.04 0.88 0.87 2f0yB1 VAL 122 H -0.02 -0.01 -0.17 -0.55 8.24 7.49 2f0yB1 VAL 122 HA -0.04 0.11 0.37 -0.75 4.13 3.81 2f0yB1 VAL 122 HB -0.03 0.09 0.12 -0.04 2.12 2.26 2f0yB1 VAL 122 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.79 2f0yB1 VAL 122 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.94 2f0yB1 ALA 123 H -0.03 0.66 -0.14 -0.55 8.40 8.34 2f0yB1 ALA 123 HA -0.04 0.06 0.29 -0.75 4.34 3.90 2f0yB1 ALA 123 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 2f0yB1 THR 124 H -0.03 0.35 -0.39 -0.55 8.28 7.67 2f0yB1 THR 124 HA -0.02 -0.01 0.36 -0.75 4.39 3.97 2f0yB1 THR 124 HB -0.02 0.04 0.15 -0.04 4.32 4.45 2f0yB1 THR 124 HG23 -0.02 -0.01 0.20 -0.04 1.22 1.35 2f0yB1 ASP 125 H -0.02 0.67 -0.14 -0.55 8.40 8.38 2f0yB1 ASP 125 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 2f0yB1 ASP 125 HB2 -0.03 0.16 0.15 -0.04 2.71 2.95 2f0yB1 ASP 125 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.65 2f0yB1 VAL 126 H -0.01 0.49 -0.41 -0.55 8.24 7.75 2f0yB1 VAL 126 HA 0.05 0.01 0.47 -0.75 4.13 3.90 2f0yB1 VAL 126 HB -0.02 0.26 0.18 -0.04 2.12 2.50 2f0yB1 VAL 126 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.78 2f0yB1 VAL 126 HG23 -0.05 0.10 -0.01 -0.04 0.95 0.94 2f0yB1 CYS 127 H 0.00 0.48 -0.01 -0.55 8.50 8.42 2f0yB1 CYS 127 HA 0.02 -0.00 0.36 -0.75 4.58 4.20 2f0yB1 CYS 127 HB2 -0.01 0.10 0.12 -0.04 2.97 3.15 2f0yB1 CYS 127 HB3 0.00 0.05 -0.08 -0.04 2.97 2.89 2f0yB1 GLN 128 H 0.03 0.66 -0.17 -0.55 8.47 8.45 2f0yB1 GLN 128 HA 0.02 0.03 0.42 -0.75 4.36 4.07 2f0yB1 GLN 128 HB2 0.04 0.10 0.17 -0.04 2.15 2.42 2f0yB1 GLN 128 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.95 2f0yB1 GLN 128 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 2f0yB1 GLN 128 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 2f0yB1 GLN 128 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2f0yB1 GLN 128 HE22 -0.00 -0.01 -0.18 -0.04 7.69 7.45 2f0yB1 PHE 129 H 0.17 0.54 -0.19 -0.55 8.34 8.31 2f0yB1 PHE 129 HA -0.01 0.02 0.47 -0.75 4.62 4.34 2f0yB1 PHE 129 HB2 -0.03 0.08 0.16 -0.04 3.15 3.32 2f0yB1 PHE 129 HB3 -0.03 0.08 0.22 -0.04 3.06 3.29 2f0yB1 PHE 129 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 2f0yB1 PHE 129 HE2 -0.03 -0.04 -0.08 -0.04 7.38 7.19 2f0yB1 PHE 129 HZ -0.01 -0.01 0.04 -0.04 7.32 7.30 2f0yB1 LEU 130 H 0.11 0.72 -0.00 -0.55 8.37 8.65 2f0yB1 LEU 130 HA -0.10 -0.03 0.34 -0.75 4.35 3.80 2f0yB1 LEU 130 HB2 0.06 0.15 0.04 -0.04 1.64 1.85 2f0yB1 LEU 130 HB3 0.08 -0.09 0.05 -0.04 1.64 1.65 2f0yB1 LEU 130 HG 0.10 0.22 0.07 -0.04 1.64 1.99 2f0yB1 LEU 130 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.71 2f0yB1 LEU 130 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 2f0yB1 GLU 131 H -0.03 0.27 -0.89 -0.55 8.60 7.41 2f0yB1 GLU 131 HA -0.03 0.09 0.64 -0.75 4.29 4.24 2f0yB1 GLU 131 HB2 0.01 0.20 0.11 -0.04 2.09 2.37 2f0yB1 GLU 131 HB3 -0.03 0.11 0.09 -0.04 1.99 2.13 2f0yB1 GLU 131 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 2f0yB1 GLU 131 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2f0yB1 LEU 132 H -0.17 0.43 -0.05 -0.55 8.37 8.04 2f0yB1 LEU 132 HA -0.11 0.12 0.58 -0.75 4.35 4.19 2f0yB1 LEU 132 HB2 -0.24 0.09 0.14 -0.04 1.64 1.59 2f0yB1 LEU 132 HB3 -0.11 -0.11 0.16 -0.04 1.64 1.54 2f0yB1 LEU 132 HG -0.06 0.32 0.17 -0.04 1.64 2.03 2f0yB1 LEU 132 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.88 2f0yB1 LEU 132 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 2f0yB1 CYS 133 H -0.22 0.16 -0.56 -0.55 8.50 7.33 2f0yB1 CYS 133 HA -0.16 0.04 0.41 -0.75 4.58 4.11 2f0yB1 CYS 133 HB2 0.03 0.11 -0.03 -0.04 2.97 3.04 2f0yB1 CYS 133 HB3 -0.05 -0.00 -0.08 -0.04 2.97 2.80 2f0yB1 GLN 134 H -0.25 0.18 -0.29 -0.55 8.47 7.56 2f0yB1 GLN 134 HA -0.95 0.02 0.57 -0.75 4.36 3.25 2f0yB1 GLN 134 HB2 -0.83 0.06 0.19 -0.04 2.15 1.52 2f0yB1 GLN 134 HB3 -0.38 0.11 0.14 -0.04 2.02 1.86 2f0yB1 GLN 134 HG2 -0.45 0.09 -0.09 -0.04 2.40 1.91 2f0yB1 GLN 134 HG3 -1.26 0.07 0.09 -0.04 2.39 1.25 2f0yB1 GLN 134 HE21 -0.03 0.46 0.10 -0.04 6.97 7.45 2f0yB1 GLN 134 HE22 -0.21 0.00 0.10 -0.04 7.69 7.54 2f0yB1 SER 135 H -0.37 0.27 -0.04 -0.55 8.46 7.78 2f0yB1 SER 135 HA -0.14 0.20 0.47 -0.75 4.49 4.27 2f0yB1 SER 135 HB2 -0.13 0.09 -0.01 -0.04 3.95 3.86 2f0yB1 SER 135 HB3 -0.26 0.21 -0.06 -0.04 3.93 3.78 2f0yB1 PRO 136 HA -0.08 0.13 0.48 -0.51 4.44 4.46 2f0yB1 PRO 136 HB2 -0.04 -0.00 0.02 -0.04 2.28 2.22 2f0yB1 PRO 136 HB3 -0.04 0.02 0.13 -0.04 2.02 2.08 2f0yB1 PRO 136 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2f0yB1 PRO 136 HG3 -0.06 0.10 0.04 -0.04 2.03 2.08 2f0yB1 PRO 136 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 2f0yB1 PRO 136 HD3 -0.07 0.22 0.19 -0.04 3.65 3.95 2f0yB1 GLU 137 H -0.11 0.04 -0.53 -0.55 8.60 7.45 2f0yB1 GLU 137 HA -0.03 0.15 0.72 -0.75 4.29 4.38 2f0yB1 GLU 137 HB2 -0.11 0.09 -0.04 -0.04 2.09 1.98 2f0yB1 GLU 137 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 2f0yB1 GLU 137 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.20 2f0yB1 GLU 137 HG3 -0.06 -0.12 -0.06 -0.04 2.34 2.06 2f0yB1 GLY 138 H -0.15 0.30 -0.36 -0.55 8.43 7.67 2f0yB1 GLY 138 HA2 -0.11 -0.01 0.21 -0.51 4.01 3.59 2f0yB1 GLY 138 HA3 -0.01 0.32 0.42 -0.51 4.01 4.23 2f0yB1 GLY 139 H -0.04 0.05 0.05 -0.55 8.43 7.95 2f0yB1 GLY 139 HA2 0.20 0.00 0.29 -0.51 4.01 4.00 2f0yB1 GLY 139 HA3 -0.26 0.13 0.51 -0.51 4.01 3.88 2f0yB1 PHE 140 H 0.20 0.13 0.19 -0.55 8.34 8.31 2f0yB1 PHE 140 HA -0.10 0.24 0.72 -0.75 4.62 4.73 2f0yB1 PHE 140 HB2 -0.08 -0.13 -0.24 -0.04 3.15 2.65 2f0yB1 PHE 140 HB3 -0.11 0.08 -0.11 -0.04 3.06 2.88 2f0yB1 PHE 140 HD2 -0.10 -0.14 -0.26 -0.04 7.28 6.74 2f0yB1 PHE 140 HE2 -0.06 0.06 -0.07 -0.04 7.38 7.26 2f0yB1 PHE 140 HZ -0.04 0.02 -0.17 -0.04 7.32 7.09 2f0yB1 GLY 141 H 0.05 0.28 -0.01 -0.55 8.43 8.21 2f0yB1 GLY 141 HA2 0.08 0.24 0.90 -0.51 4.01 4.71 2f0yB1 GLY 141 HA3 0.01 0.20 0.15 -0.51 4.01 3.85 2f0yB1 GLY 142 H 0.03 0.20 0.13 -0.55 8.43 8.24 2f0yB1 GLY 142 HA2 0.05 -0.05 0.19 -0.51 4.01 3.69 2f0yB1 GLY 142 HA3 0.04 0.03 0.19 -0.51 4.01 3.76 2f0yB1 GLY 143 H -0.00 0.27 -0.16 -0.55 8.43 7.98 2f0yB1 GLY 143 HA2 0.01 0.09 0.37 -0.51 4.01 3.97 2f0yB1 GLY 143 HA3 0.08 0.10 0.31 -0.51 4.01 3.98 2f0yB1 PRO 144 HA -0.14 0.33 0.27 -0.51 4.44 4.39 2f0yB1 PRO 144 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 2f0yB1 PRO 144 HB3 -0.06 0.06 0.06 -0.04 2.02 2.04 2f0yB1 PRO 144 HG2 0.12 0.02 0.07 -0.04 2.03 2.20 2f0yB1 PRO 144 HG3 -0.32 0.09 0.02 -0.04 2.03 1.78 2f0yB1 PRO 144 HD2 0.11 0.10 0.14 -0.04 3.68 3.98 2f0yB1 PRO 144 HD3 -0.07 0.11 0.17 -0.04 3.65 3.81 2f0yB1 GLY 145 H -0.08 0.43 0.25 -0.55 8.43 8.47 2f0yB1 GLY 145 HA2 -0.05 0.02 0.36 -0.51 4.01 3.82 2f0yB1 GLY 145 HA3 -0.05 0.02 0.48 -0.51 4.01 3.94 2f0yB1 GLN 146 H -0.06 0.40 -0.16 -0.55 8.47 8.10 2f0yB1 GLN 146 HA -0.17 0.09 0.71 -0.75 4.36 4.23 2f0yB1 GLN 146 HB2 -0.03 -0.06 0.14 -0.04 2.15 2.16 2f0yB1 GLN 146 HB3 -0.04 -0.05 0.14 -0.04 2.02 2.04 2f0yB1 GLN 146 HG2 -0.08 0.01 -0.06 -0.04 2.40 2.23 2f0yB1 GLN 146 HG3 -0.04 0.21 -0.20 -0.04 2.39 2.32 2f0yB1 GLN 146 HE21 0.03 0.06 -0.21 -0.04 6.97 6.82 2f0yB1 GLN 146 HE22 0.01 0.09 -0.18 -0.04 7.69 7.57 2f0yB1 TYR 147 H -0.17 0.03 0.16 -0.55 8.29 7.76 2f0yB1 TYR 147 HA -0.03 0.12 0.43 -0.75 4.56 4.32 2f0yB1 TYR 147 HB2 0.00 -0.09 0.10 -0.04 3.06 3.03 2f0yB1 TYR 147 HB3 0.04 0.10 0.09 -0.04 2.98 3.16 2f0yB1 TYR 147 HD2 0.00 0.03 0.00 -0.04 7.15 7.14 2f0yB1 TYR 147 HE2 0.01 -0.00 0.02 -0.04 6.85 6.83 2f0yB1 PRO 148 HA 0.00 0.53 0.38 -0.51 4.44 4.84 2f0yB1 PRO 148 HB2 -0.82 -0.03 0.01 -0.04 2.28 1.39 2f0yB1 PRO 148 HB3 -0.33 0.04 -0.05 -0.04 2.02 1.63 2f0yB1 PRO 148 HG2 -0.16 -0.07 0.11 -0.04 2.03 1.87 2f0yB1 PRO 148 HG3 -0.32 0.06 0.04 -0.04 2.03 1.77 2f0yB1 PRO 148 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 2f0yB1 PRO 148 HD3 -0.03 0.15 0.14 -0.04 3.65 3.87 2f0yB1 HIS 149 H 0.20 0.67 0.43 -0.55 8.41 9.16 2f0yB1 HIS 149 HA 0.32 0.14 0.85 -0.75 4.63 5.19 2f0yB1 HIS 149 HB2 0.11 0.13 -0.18 -0.04 3.26 3.28 2f0yB1 HIS 149 HB3 0.14 -0.06 0.09 -0.04 3.20 3.32 2f0yB1 HIS 149 HD2 -0.08 0.06 -0.06 -0.04 6.97 6.85 2f0yB1 HIS 149 HE1 0.22 -0.03 0.01 -0.04 7.75 7.90 2f0yB1 LEU 150 H 0.02 1.01 0.38 -0.55 8.37 9.22 2f0yB1 LEU 150 HA 0.24 0.03 0.41 -0.75 4.35 4.28 2f0yB1 LEU 150 HB2 0.04 0.08 0.30 -0.04 1.64 2.02 2f0yB1 LEU 150 HB3 0.10 -0.08 0.00 -0.04 1.64 1.62 2f0yB1 LEU 150 HG 0.03 0.07 -0.00 -0.04 1.64 1.70 2f0yB1 LEU 150 HD13 -0.04 0.07 0.06 -0.04 0.93 0.98 2f0yB1 LEU 150 HD23 0.06 -0.03 -0.08 -0.04 0.89 0.80 2f0yB1 ALA 151 H 0.80 0.11 -0.14 -0.55 8.40 8.62 2f0yB1 ALA 151 HA 0.44 0.09 0.42 -0.75 4.34 4.53 2f0yB1 ALA 151 HB3 0.64 0.01 0.03 -0.04 1.41 2.05 2f0yB1 PRO 152 HA -0.58 0.00 0.41 -0.51 4.44 3.75 2f0yB1 PRO 152 HB2 -0.01 0.18 -0.37 -0.04 2.28 2.03 2f0yB1 PRO 152 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.90 2f0yB1 PRO 152 HG2 0.18 0.28 -0.04 -0.04 2.03 2.41 2f0yB1 PRO 152 HG3 0.08 0.05 -0.09 -0.04 2.03 2.04 2f0yB1 PRO 152 HD2 0.55 -0.12 -0.17 -0.04 3.68 3.90 2f0yB1 PRO 152 HD3 0.12 0.12 0.03 -0.04 3.65 3.88 2f0yB1 THR 153 H 0.11 0.51 -0.32 -0.55 8.28 8.02 2f0yB1 THR 153 HA -0.08 0.01 0.34 -0.75 4.39 3.90 2f0yB1 THR 153 HB 0.16 0.14 0.11 -0.04 4.32 4.69 2f0yB1 THR 153 HG23 0.16 0.01 -0.17 -0.04 1.22 1.18 2f0yB1 TYR 154 H 0.01 0.46 -0.25 -0.55 8.29 7.96 2f0yB1 TYR 154 HA -0.22 0.06 0.41 -0.75 4.56 4.05 2f0yB1 TYR 154 HB2 -0.09 -0.01 0.15 -0.04 3.06 3.06 2f0yB1 TYR 154 HB3 -0.18 0.17 0.22 -0.04 2.98 3.15 2f0yB1 TYR 154 HD2 -0.42 0.01 -0.05 -0.04 7.15 6.64 2f0yB1 TYR 154 HE2 0.13 -0.00 -0.08 -0.04 6.85 6.86 2f0yB1 ALA 155 H -0.68 0.33 -0.28 -0.55 8.40 7.22 2f0yB1 ALA 155 HA -1.16 0.05 0.31 -0.75 4.34 2.78 2f0yB1 ALA 155 HB3 -1.28 0.07 -0.17 -0.04 1.41 -0.01 2f0yB1 ALA 156 H -0.58 0.55 -0.17 -0.55 8.40 7.65 2f0yB1 ALA 156 HA -0.38 0.02 0.48 -0.75 4.34 3.70 2f0yB1 ALA 156 HB3 -1.04 0.03 0.05 -0.04 1.41 0.41 2f0yB1 VAL 157 H -0.56 0.60 -0.04 -0.55 8.24 7.68 2f0yB1 VAL 157 HA -0.24 0.02 0.33 -0.75 4.13 3.49 2f0yB1 VAL 157 HB -0.28 0.10 0.08 -0.04 2.12 1.98 2f0yB1 VAL 157 HG13 -0.18 -0.00 -0.06 -0.04 0.97 0.70 2f0yB1 VAL 157 HG23 -0.18 0.01 0.03 -0.04 0.95 0.77 2f0yB1 ASN 158 H -0.50 0.25 -0.81 -0.55 8.53 6.92 2f0yB1 ASN 158 HA -0.24 0.07 0.53 -0.75 4.76 4.36 2f0yB1 ASN 158 HB2 -0.99 0.38 0.12 -0.04 2.88 2.35 2f0yB1 ASN 158 HB3 -0.71 -0.04 -0.06 -0.04 2.79 1.94 2f0yB1 ASN 158 HD21 -0.13 0.44 -0.04 -0.04 7.03 7.26 2f0yB1 ASN 158 HD22 -1.00 -0.08 -0.09 -0.04 7.74 6.53 2f0yB1 ALA 159 H -0.28 0.46 0.07 -0.55 8.40 8.11 2f0yB1 ALA 159 HA 0.01 0.02 0.52 -0.75 4.34 4.13 2f0yB1 ALA 159 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.37 2f0yB1 LEU 160 H -0.15 0.96 -0.04 -0.55 8.37 8.60 2f0yB1 LEU 160 HA -0.06 -0.02 0.33 -0.75 4.35 3.84 2f0yB1 LEU 160 HB2 -0.04 0.10 -0.02 -0.04 1.64 1.65 2f0yB1 LEU 160 HB3 0.02 -0.07 -0.21 -0.04 1.64 1.34 2f0yB1 LEU 160 HG -0.16 0.14 -0.07 -0.04 1.64 1.51 2f0yB1 LEU 160 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 2f0yB1 LEU 160 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2f0yB1 CYS 161 H -0.03 0.34 -0.44 -0.55 8.50 7.83 2f0yB1 CYS 161 HA 0.17 0.04 0.45 -0.75 4.58 4.49 2f0yB1 CYS 161 HB2 -0.01 0.07 0.03 -0.04 2.97 3.02 2f0yB1 CYS 161 HB3 0.08 0.02 -0.01 -0.04 2.97 3.03 2f0yB1 ILE 162 H -0.01 0.32 -0.39 -0.55 8.25 7.62 2f0yB1 ILE 162 HA 0.03 -0.03 0.39 -0.75 4.18 3.82 2f0yB1 ILE 162 HB 0.01 0.08 0.07 -0.04 1.89 2.02 2f0yB1 ILE 162 HG12 0.11 -0.17 0.04 -0.04 1.49 1.43 2f0yB1 ILE 162 HG13 0.05 0.62 0.22 -0.04 1.21 2.06 2f0yB1 ILE 162 HG23 0.04 -0.04 -0.13 -0.04 0.93 0.76 2f0yB1 ILE 162 HD13 0.16 -0.05 -0.04 -0.04 0.88 0.91 2f0yB1 ILE 163 H -0.05 0.36 -0.28 -0.55 8.25 7.73 2f0yB1 ILE 163 HA -0.06 -0.01 0.39 -0.75 4.18 3.75 2f0yB1 ILE 163 HB -0.12 0.24 0.19 -0.04 1.89 2.15 2f0yB1 ILE 163 HG12 -0.05 -0.09 0.04 -0.04 1.49 1.35 2f0yB1 ILE 163 HG13 -0.05 0.17 0.07 -0.04 1.21 1.36 2f0yB1 ILE 163 HG23 -0.11 -0.11 -0.08 -0.04 0.93 0.59 2f0yB1 ILE 163 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 2f0yB1 GLY 164 H -0.21 0.37 -0.14 -0.55 8.43 7.91 2f0yB1 GLY 164 HA2 -0.20 0.11 0.29 -0.51 4.01 3.70 2f0yB1 GLY 164 HA3 -0.11 0.15 0.52 -0.51 4.01 4.06 2f0yB1 THR 165 H -0.30 0.01 -0.23 -0.55 8.28 7.21 2f0yB1 THR 165 HA -0.25 0.23 0.52 -0.75 4.39 4.14 2f0yB1 THR 165 HB -0.15 -0.11 0.17 -0.04 4.32 4.19 2f0yB1 THR 165 HG23 -0.11 0.05 -0.05 -0.04 1.22 1.06 2f0yB1 GLU 166 H -0.18 0.13 0.16 -0.55 8.60 8.16 2f0yB1 GLU 166 HA -0.31 0.20 0.48 -0.75 4.29 3.91 2f0yB1 GLU 166 HB2 -0.10 0.08 0.11 -0.04 2.09 2.13 2f0yB1 GLU 166 HB3 -0.08 -0.09 0.14 -0.04 1.99 1.92 2f0yB1 GLU 166 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.21 2f0yB1 GLU 166 HG3 0.00 0.00 -0.17 -0.04 2.34 2.13 2f0yB1 GLU 167 H -0.12 0.02 -0.04 -0.55 8.60 7.91 2f0yB1 GLU 167 HA -0.03 0.11 0.27 -0.75 4.29 3.89 2f0yB1 GLU 167 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 2f0yB1 GLU 167 HB3 -0.08 -0.08 0.00 -0.04 1.99 1.79 2f0yB1 GLU 167 HG2 -0.03 0.07 -0.20 -0.04 2.34 2.15 2f0yB1 GLU 167 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.29 2f0yB1 ALA 168 H -0.20 -0.08 -0.52 -0.55 8.40 7.05 2f0yB1 ALA 168 HA -0.06 0.03 0.28 -0.75 4.34 3.83 2f0yB1 ALA 168 HB3 -0.28 0.04 0.07 -0.04 1.41 1.19 2f0yB1 TYR 169 H -0.45 0.35 -0.12 -0.55 8.29 7.53 2f0yB1 TYR 169 HA 0.23 -0.03 0.25 -0.75 4.56 4.26 2f0yB1 TYR 169 HB2 -0.35 0.03 0.11 -0.04 3.06 2.81 2f0yB1 TYR 169 HB3 -0.10 0.03 -0.03 -0.04 2.98 2.84 2f0yB1 TYR 169 HD2 -0.58 -0.10 -0.06 -0.04 7.15 6.37 2f0yB1 TYR 169 HE2 -0.16 -0.05 -0.05 -0.04 6.85 6.54 2f0yB1 ASP 170 H 0.11 0.57 -0.27 -0.55 8.40 8.27 2f0yB1 ASP 170 HA 0.20 0.04 0.30 -0.75 4.63 4.42 2f0yB1 ASP 170 HB2 0.06 0.06 -0.00 -0.04 2.71 2.79 2f0yB1 ASP 170 HB3 0.08 -0.08 0.09 -0.04 2.70 2.75 2f0yB1 ILE 171 H 0.14 0.59 -0.52 -0.55 8.25 7.91 2f0yB1 ILE 171 HA 0.07 0.03 0.53 -0.75 4.18 4.06 2f0yB1 ILE 171 HB 0.14 -0.02 0.03 -0.04 1.89 1.99 2f0yB1 ILE 171 HG12 0.04 -0.11 -0.04 -0.04 1.49 1.34 2f0yB1 ILE 171 HG13 0.05 0.51 0.18 -0.04 1.21 1.91 2f0yB1 ILE 171 HG23 0.10 -0.04 -0.07 -0.04 0.93 0.88 2f0yB1 ILE 171 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 2f0yB1 ILE 172 H 0.22 0.49 0.01 -0.55 8.25 8.41 2f0yB1 ILE 172 HA 0.21 -0.04 0.38 -0.75 4.18 3.98 2f0yB1 ILE 172 HB 0.22 0.13 0.15 -0.04 1.89 2.35 2f0yB1 ILE 172 HG12 0.16 -0.09 -0.04 -0.04 1.49 1.48 2f0yB1 ILE 172 HG13 0.20 0.00 0.03 -0.04 1.21 1.40 2f0yB1 ILE 172 HG23 0.09 -0.04 -0.21 -0.04 0.93 0.73 2f0yB1 ILE 172 HD13 0.08 0.01 0.01 -0.04 0.88 0.94 2f0yB1 ASN 173 H 0.03 0.16 0.16 -0.55 8.53 8.34 2f0yB1 ASN 173 HA 0.04 0.16 0.54 -0.75 4.76 4.75 2f0yB1 ASN 173 HB2 -0.03 0.19 0.15 -0.04 2.88 3.15 2f0yB1 ASN 173 HB3 -0.03 -0.08 0.24 -0.04 2.79 2.88 2f0yB1 ASN 173 HD21 -0.01 -0.00 0.04 -0.04 7.03 7.02 2f0yB1 ASN 173 HD22 -0.03 0.11 0.05 -0.04 7.74 7.83 2f0yB1 ARG 174 H 0.10 0.66 -0.04 -0.55 8.46 8.63 2f0yB1 ARG 174 HA 0.05 -0.03 0.20 -0.75 4.34 3.81 2f0yB1 ARG 174 HB2 0.09 -0.05 0.05 -0.04 1.90 1.95 2f0yB1 ARG 174 HB3 0.06 0.14 0.01 -0.04 1.80 1.97 2f0yB1 ARG 174 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 2f0yB1 ARG 174 HG3 0.18 0.14 0.03 -0.04 1.67 1.98 2f0yB1 ARG 174 HD2 0.65 -0.02 0.01 -0.04 3.22 3.81 2f0yB1 ARG 174 HD3 0.21 -0.08 0.02 -0.04 3.22 3.33 2f0yB1 GLU 175 H 0.04 0.02 -0.51 -0.55 8.60 7.60 2f0yB1 GLU 175 HA 0.04 0.17 0.50 -0.75 4.29 4.25 2f0yB1 GLU 175 HB2 0.02 -0.07 0.10 -0.04 2.09 2.10 2f0yB1 GLU 175 HB3 0.03 0.03 -0.04 -0.04 1.99 1.96 2f0yB1 GLU 175 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 2f0yB1 GLU 175 HG3 0.03 0.04 -0.00 -0.04 2.34 2.36 2f0yB1 LYS 176 H 0.02 0.07 0.01 -0.55 8.42 7.97 2f0yB1 LYS 176 HA 0.04 0.05 0.25 -0.75 4.32 3.91 2f0yB1 LYS 176 HB2 -0.01 0.06 0.14 -0.04 1.87 2.03 2f0yB1 LYS 176 HB3 -0.02 -0.05 -0.29 -0.04 1.79 1.38 2f0yB1 LYS 176 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.37 2f0yB1 LYS 176 HG3 -0.03 0.08 -0.08 -0.04 1.46 1.38 2f0yB1 LYS 176 HD2 -0.01 0.04 -0.13 -0.04 1.69 1.54 2f0yB1 LYS 176 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 2f0yB1 LYS 176 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.86 2f0yB1 LYS 176 HE3 -0.01 0.11 0.06 -0.04 2.99 3.10 2f0yB1 LEU 177 H 0.05 0.51 -0.38 -0.55 8.37 8.01 2f0yB1 LEU 177 HA 0.13 -0.10 0.37 -0.75 4.35 4.00 2f0yB1 LEU 177 HB2 0.08 -0.02 -0.07 -0.04 1.64 1.58 2f0yB1 LEU 177 HB3 0.05 0.15 0.03 -0.04 1.64 1.83 2f0yB1 LEU 177 HG 0.06 0.02 -0.23 -0.04 1.64 1.45 2f0yB1 LEU 177 HD13 0.17 -0.04 -0.03 -0.04 0.93 0.99 2f0yB1 LEU 177 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 2f0yB1 LEU 178 H 0.06 0.45 -0.03 -0.55 8.37 8.29 2f0yB1 LEU 178 HA -0.00 -0.06 0.39 -0.75 4.35 3.93 2f0yB1 LEU 178 HB2 0.03 0.08 0.22 -0.04 1.64 1.94 2f0yB1 LEU 178 HB3 0.07 0.18 0.23 -0.04 1.64 2.08 2f0yB1 LEU 178 HG 0.19 -0.08 -0.10 -0.04 1.64 1.62 2f0yB1 LEU 178 HD13 -0.11 -0.01 0.15 -0.04 0.93 0.92 2f0yB1 LEU 178 HD23 0.08 0.02 0.07 -0.04 0.89 1.02 2f0yB1 GLN 179 H 0.10 0.47 -0.38 -0.55 8.47 8.11 2f0yB1 GLN 179 HA 0.17 0.00 0.42 -0.75 4.36 4.20 2f0yB1 GLN 179 HB2 0.08 0.22 0.05 -0.04 2.15 2.46 2f0yB1 GLN 179 HB3 0.06 -0.08 0.04 -0.04 2.02 2.00 2f0yB1 GLN 179 HG2 0.06 -0.05 -0.05 -0.04 2.40 2.32 2f0yB1 GLN 179 HG3 0.06 0.43 -0.24 -0.04 2.39 2.60 2f0yB1 GLN 179 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 2f0yB1 GLN 179 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 2f0yB1 TYR 180 H 0.19 0.53 -0.14 -0.55 8.29 8.31 2f0yB1 TYR 180 HA 0.02 0.02 0.52 -0.75 4.56 4.37 2f0yB1 TYR 180 HB2 0.02 0.26 0.05 -0.04 3.06 3.34 2f0yB1 TYR 180 HB3 0.03 0.02 0.13 -0.04 2.98 3.12 2f0yB1 TYR 180 HD2 0.03 -0.00 -0.12 -0.04 7.15 7.02 2f0yB1 TYR 180 HE2 0.04 -0.09 -0.17 -0.04 6.85 6.59 2f0yB1 LEU 181 H 0.05 0.66 0.04 -0.55 8.37 8.58 2f0yB1 LEU 181 HA -0.11 -0.05 0.36 -0.75 4.35 3.80 2f0yB1 LEU 181 HB2 -0.15 0.14 0.08 -0.04 1.64 1.67 2f0yB1 LEU 181 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 2f0yB1 LEU 181 HG 0.02 0.14 -0.21 -0.04 1.64 1.55 2f0yB1 LEU 181 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2f0yB1 LEU 181 HD23 0.03 -0.05 -0.07 -0.04 0.89 0.76 2f0yB1 TYR 182 H 0.01 0.52 -0.31 -0.55 8.29 7.95 2f0yB1 TYR 182 HA -0.18 -0.00 0.40 -0.75 4.56 4.03 2f0yB1 TYR 182 HB2 -0.06 0.20 0.16 -0.04 3.06 3.32 2f0yB1 TYR 182 HB3 -0.08 -0.03 -0.02 -0.04 2.98 2.80 2f0yB1 TYR 182 HD2 -0.10 0.06 0.02 -0.04 7.15 7.10 2f0yB1 TYR 182 HE2 -0.08 0.03 -0.04 -0.04 6.85 6.72 2f0yB1 SER 183 H -0.04 0.37 -0.44 -0.55 8.46 7.80 2f0yB1 SER 183 HA -0.05 0.07 0.57 -0.75 4.49 4.33 2f0yB1 SER 183 HB2 -0.03 -0.12 0.11 -0.04 3.95 3.87 2f0yB1 SER 183 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 2f0yB1 LEU 184 H -0.20 0.38 -0.30 -0.55 8.37 7.71 2f0yB1 LEU 184 HA -0.18 0.08 0.76 -0.75 4.35 4.27 2f0yB1 LEU 184 HB2 -0.09 0.16 0.10 -0.04 1.64 1.77 2f0yB1 LEU 184 HB3 -0.10 -0.32 0.07 -0.04 1.64 1.25 2f0yB1 LEU 184 HG -0.59 0.20 -0.16 -0.04 1.64 1.05 2f0yB1 LEU 184 HD13 -0.57 0.01 -0.21 -0.04 0.93 0.13 2f0yB1 LEU 184 HD23 -0.16 -0.03 -0.35 -0.04 0.89 0.30 2f0yB1 LYS 185 H -0.37 0.30 -0.00 -0.55 8.42 7.79 2f0yB1 LYS 185 HA -1.20 -0.04 0.40 -0.75 4.32 2.73 2f0yB1 LYS 185 HB2 -1.00 -0.01 0.08 -0.04 1.87 0.91 2f0yB1 LYS 185 HB3 -0.35 0.10 0.11 -0.04 1.79 1.62 2f0yB1 LYS 185 HG2 -0.35 0.01 0.00 -0.04 1.46 1.08 2f0yB1 LYS 185 HG3 -0.33 -0.01 -0.28 -0.04 1.46 0.80 2f0yB1 LYS 185 HD2 -0.64 -0.06 -0.02 -0.04 1.69 0.93 2f0yB1 LYS 185 HD3 -1.27 -0.05 -0.08 -0.04 1.68 0.23 2f0yB1 LYS 185 HE2 -0.20 0.04 -0.01 -0.04 2.99 2.79 2f0yB1 LYS 185 HE3 -0.17 -0.13 -0.07 -0.04 2.99 2.57 2f0yB1 GLN 186 H -0.47 0.63 0.32 -0.55 8.47 8.40 2f0yB1 GLN 186 HA -0.19 0.23 0.85 -0.75 4.36 4.50 2f0yB1 GLN 186 HB2 -0.26 -0.12 0.07 -0.04 2.15 1.79 2f0yB1 GLN 186 HB3 -0.15 -0.08 0.12 -0.04 2.02 1.86 2f0yB1 GLN 186 HG2 -0.24 0.18 -0.18 -0.04 2.40 2.11 2f0yB1 GLN 186 HG3 -0.19 -0.13 -0.17 -0.04 2.39 1.86 2f0yB1 GLN 186 HE21 -0.13 -0.07 -0.09 -0.04 6.97 6.64 2f0yB1 GLN 186 HE22 -0.19 0.32 -0.54 -0.04 7.69 7.24 2f0yB1 PRO 187 HA -0.07 0.14 0.43 -0.51 4.44 4.43 2f0yB1 PRO 187 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.21 2f0yB1 PRO 187 HB3 -0.04 0.03 0.10 -0.04 2.02 2.08 2f0yB1 PRO 187 HG2 -0.05 0.02 0.08 -0.04 2.03 2.03 2f0yB1 PRO 187 HG3 -0.07 0.09 0.07 -0.04 2.03 2.08 2f0yB1 PRO 187 HD2 -0.08 0.05 0.20 -0.04 3.68 3.80 2f0yB1 PRO 187 HD3 -0.11 0.23 0.23 -0.04 3.65 3.96 2f0yB1 ASP 188 H -0.09 0.04 -0.34 -0.55 8.40 7.46 2f0yB1 ASP 188 HA 0.04 0.24 0.78 -0.75 4.63 4.94 2f0yB1 ASP 188 HB2 0.24 0.00 0.13 -0.04 2.71 3.04 2f0yB1 ASP 188 HB3 0.10 0.03 0.06 -0.04 2.70 2.85 2f0yB1 GLY 189 H -0.13 0.47 -0.32 -0.55 8.43 7.90 2f0yB1 GLY 189 HA2 -0.05 0.22 0.12 -0.51 4.01 3.79 2f0yB1 GLY 189 HA3 0.06 0.26 0.23 -0.51 4.01 4.05 2f0yB1 SER 190 H -0.41 -0.04 -0.38 -0.55 8.46 7.08 2f0yB1 SER 190 HA -0.49 0.08 0.60 -0.75 4.49 3.92 2f0yB1 SER 190 HB2 -1.16 0.02 -0.00 -0.04 3.95 2.76 2f0yB1 SER 190 HB3 -2.88 0.02 -0.06 -0.04 3.93 0.97 2f0yB1 PHE 191 H -0.06 0.01 0.10 -0.55 8.34 7.84 2f0yB1 PHE 191 HA -0.23 0.37 0.78 -0.75 4.62 4.79 2f0yB1 PHE 191 HB2 -0.15 -0.20 -0.16 -0.04 3.15 2.60 2f0yB1 PHE 191 HB3 -0.18 0.12 -0.04 -0.04 3.06 2.92 2f0yB1 PHE 191 HD2 -0.19 -0.09 -0.16 -0.04 7.28 6.79 2f0yB1 PHE 191 HE2 -0.19 0.03 -0.08 -0.04 7.38 7.10 2f0yB1 PHE 191 HZ -0.72 0.10 -0.11 -0.04 7.32 6.55 2f0yB1 LEU 192 H -0.05 0.24 0.07 -0.55 8.37 8.09 2f0yB1 LEU 192 HA -0.10 0.23 0.71 -0.75 4.35 4.43 2f0yB1 LEU 192 HB2 -0.14 -0.02 0.03 -0.04 1.64 1.47 2f0yB1 LEU 192 HB3 -0.18 -0.01 0.11 -0.04 1.64 1.51 2f0yB1 LEU 192 HG -0.15 0.18 -0.05 -0.04 1.64 1.58 2f0yB1 LEU 192 HD13 -0.13 -0.03 0.09 -0.04 0.93 0.82 2f0yB1 LEU 192 HD23 -0.12 0.10 -0.07 -0.04 0.89 0.76 2f0yB1 MET 193 H -0.11 0.37 0.17 -0.55 8.47 8.35 2f0yB1 MET 193 HA -0.06 0.03 0.57 -0.75 4.52 4.31 2f0yB1 MET 193 HB2 -0.00 0.01 0.17 -0.04 2.15 2.29 2f0yB1 MET 193 HB3 -0.24 -0.05 0.02 -0.04 2.03 1.73 2f0yB1 MET 193 HG2 0.06 0.06 -0.03 -0.04 2.63 2.68 2f0yB1 MET 193 HG3 0.18 -0.01 -0.02 -0.04 2.56 2.66 2f0yB1 MET 193 HE3 0.23 0.00 -0.09 -0.04 2.10 2.20 2f0yB1 HIS 194 H -0.30 0.26 0.11 -0.55 8.41 7.93 2f0yB1 HIS 194 HA 0.07 0.18 0.51 -0.75 4.63 4.63 2f0yB1 HIS 194 HB2 0.13 0.28 0.20 -0.04 3.26 3.83 2f0yB1 HIS 194 HB3 -0.26 -0.10 -0.09 -0.04 3.20 2.72 2f0yB1 HIS 194 HD2 0.05 -0.11 -0.09 -0.04 6.97 6.78 2f0yB1 HIS 194 HE1 0.10 0.09 -0.25 -0.04 7.75 7.65 2f0yB1 VAL 195 H 0.23 0.25 0.11 -0.55 8.24 8.29 2f0yB1 VAL 195 HA -0.06 0.08 0.47 -0.75 4.13 3.87 2f0yB1 VAL 195 HB 0.06 -0.01 0.16 -0.04 2.12 2.29 2f0yB1 VAL 195 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 2f0yB1 VAL 195 HG23 0.12 0.03 0.04 -0.04 0.95 1.11 2f0yB1 GLY 196 H -0.11 0.20 0.28 -0.55 8.43 8.25 2f0yB1 GLY 196 HA2 -0.05 0.02 0.38 -0.51 4.01 3.84 2f0yB1 GLY 196 HA3 0.00 0.10 0.62 -0.51 4.01 4.22 2f0yB1 GLY 197 H -0.43 0.38 -0.04 -0.55 8.43 7.79 2f0yB1 GLY 197 HA2 -0.20 0.16 0.73 -0.51 4.01 4.19 2f0yB1 GLY 197 HA3 -0.81 -0.11 0.31 -0.51 4.01 2.89 2f0yB1 GLU 198 H -0.01 0.05 0.16 -0.55 8.60 8.26 2f0yB1 GLU 198 HA -0.02 0.19 0.55 -0.75 4.29 4.25 2f0yB1 GLU 198 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 2f0yB1 GLU 198 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 2f0yB1 GLU 198 HG2 0.08 -0.03 -0.18 -0.04 2.34 2.16 2f0yB1 GLU 198 HG3 0.09 0.03 -0.01 -0.04 2.34 2.40 2f0yB1 VAL 199 H 0.02 0.19 0.19 -0.55 8.24 8.09 2f0yB1 VAL 199 HA -0.04 0.24 1.11 -0.75 4.13 4.69 2f0yB1 VAL 199 HB 0.02 -0.05 0.08 -0.04 2.12 2.14 2f0yB1 VAL 199 HG13 -0.29 0.05 -0.10 -0.04 0.97 0.59 2f0yB1 VAL 199 HG23 -0.10 0.05 -0.17 -0.04 0.95 0.68 2f0yB1 ASP 200 H 0.01 0.32 0.19 -0.55 8.40 8.37 2f0yB1 ASP 200 HA 0.36 0.25 0.38 -0.75 4.63 4.87 2f0yB1 ASP 200 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 2f0yB1 ASP 200 HB3 0.07 0.23 0.05 -0.04 2.70 3.01 2f0yB1 VAL 201 H 0.31 0.73 0.28 -0.55 8.24 9.01 2f0yB1 VAL 201 HA 0.41 0.01 0.32 -0.75 4.13 4.12 2f0yB1 VAL 201 HB 0.19 0.16 0.13 -0.04 2.12 2.57 2f0yB1 VAL 201 HG13 0.19 -0.00 -0.05 -0.04 0.97 1.07 2f0yB1 VAL 201 HG23 0.15 -0.01 -0.11 -0.04 0.95 0.95 2f0yB1 ARG 202 H 0.26 0.03 -0.60 -0.55 8.46 7.59 2f0yB1 ARG 202 HA 0.16 0.10 0.36 -0.75 4.34 4.20 2f0yB1 ARG 202 HB2 0.18 -0.02 0.01 -0.04 1.90 2.03 2f0yB1 ARG 202 HB3 0.14 0.03 -0.07 -0.04 1.80 1.86 2f0yB1 ARG 202 HG2 -0.07 0.06 -0.05 -0.04 1.67 1.57 2f0yB1 ARG 202 HG3 0.23 -0.06 -0.06 -0.04 1.67 1.74 2f0yB1 ARG 202 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.13 2f0yB1 ARG 202 HD3 -0.25 -0.03 -0.07 -0.04 3.22 2.83 2f0yB1 SER 203 H 0.10 0.48 -0.03 -0.55 8.46 8.46 2f0yB1 SER 203 HA 0.04 0.02 0.37 -0.75 4.49 4.16 2f0yB1 SER 203 HB2 -0.02 0.13 -0.23 -0.04 3.95 3.79 2f0yB1 SER 203 HB3 0.02 -0.06 -0.15 -0.04 3.93 3.70 2f0yB1 ALA 204 H -0.01 0.16 -0.17 -0.55 8.40 7.84 2f0yB1 ALA 204 HA -0.43 0.07 0.35 -0.75 4.34 3.58 2f0yB1 ALA 204 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 2f0yB1 TYR 205 H 0.13 0.33 -0.44 -0.55 8.29 7.76 2f0yB1 TYR 205 HA -0.09 0.04 0.50 -0.75 4.56 4.25 2f0yB1 TYR 205 HB2 -0.00 0.27 0.18 -0.04 3.06 3.46 2f0yB1 TYR 205 HB3 -0.00 0.10 0.18 -0.04 2.98 3.21 2f0yB1 TYR 205 HD2 -0.11 -0.04 -0.07 -0.04 7.15 6.89 2f0yB1 TYR 205 HE2 -0.17 0.05 -0.07 -0.04 6.85 6.62 2f0yB1 CYS 206 H -0.00 0.42 -0.03 -0.55 8.50 8.33 2f0yB1 CYS 206 HA -0.25 0.03 0.43 -0.75 4.58 4.03 2f0yB1 CYS 206 HB2 0.00 0.06 0.16 -0.04 2.97 3.15 2f0yB1 CYS 206 HB3 0.06 0.08 -0.01 -0.04 2.97 3.06 2f0yB1 ALA 207 H -0.18 0.70 -0.05 -0.55 8.40 8.32 2f0yB1 ALA 207 HA -0.07 0.01 0.35 -0.75 4.34 3.88 2f0yB1 ALA 207 HB3 -0.46 0.01 0.02 -0.04 1.41 0.94 2f0yB1 ALA 208 H -0.18 0.52 -0.26 -0.55 8.40 7.94 2f0yB1 ALA 208 HA -0.27 0.01 0.41 -0.75 4.34 3.74 2f0yB1 ALA 208 HB3 -0.36 0.01 0.13 -0.04 1.41 1.15 2f0yB1 SER 209 H -0.31 0.67 -0.10 -0.55 8.46 8.17 2f0yB1 SER 209 HA -0.03 0.02 0.39 -0.75 4.49 4.12 2f0yB1 SER 209 HB2 -0.62 0.07 0.11 -0.04 3.95 3.46 2f0yB1 SER 209 HB3 -0.07 0.05 0.13 -0.04 3.93 3.99 2f0yB1 VAL 210 H -0.03 0.48 -0.21 -0.55 8.24 7.93 2f0yB1 VAL 210 HA -0.06 0.09 0.58 -0.75 4.13 3.98 2f0yB1 VAL 210 HB -0.03 -0.05 -0.02 -0.04 2.12 1.97 2f0yB1 VAL 210 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.86 2f0yB1 VAL 210 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 2f0yB1 ALA 211 H 0.02 0.51 -0.20 -0.55 8.40 8.19 2f0yB1 ALA 211 HA 0.02 0.04 0.32 -0.75 4.34 3.96 2f0yB1 ALA 211 HB3 0.20 -0.00 0.02 -0.04 1.41 1.58 2f0yB1 SER 212 H 0.01 0.42 -0.32 -0.55 8.46 8.02 2f0yB1 SER 212 HA 0.01 0.06 0.56 -0.75 4.49 4.37 2f0yB1 SER 212 HB2 0.09 -0.03 -0.04 -0.04 3.95 3.93 2f0yB1 SER 212 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2f0yB1 LEU 213 H -0.03 0.40 -0.08 -0.55 8.37 8.12 2f0yB1 LEU 213 HA -0.17 0.01 0.39 -0.75 4.35 3.82 2f0yB1 LEU 213 HB2 -0.19 0.03 0.13 -0.04 1.64 1.57 2f0yB1 LEU 213 HB3 -0.25 -0.01 -0.05 -0.04 1.64 1.29 2f0yB1 LEU 213 HG -0.22 0.03 0.08 -0.04 1.64 1.50 2f0yB1 LEU 213 HD13 -0.15 -0.00 -0.08 -0.04 0.93 0.65 2f0yB1 LEU 213 HD23 -0.63 -0.02 -0.01 -0.04 0.89 0.18 2f0yB1 THR 214 H -0.25 0.34 -0.29 -0.55 8.28 7.53 2f0yB1 THR 214 HA -1.42 0.14 0.46 -0.75 4.39 2.82 2f0yB1 THR 214 HB -0.43 -0.02 0.08 -0.04 4.32 3.91 2f0yB1 THR 214 HG23 -0.41 -0.03 -0.01 -0.04 1.22 0.73 2f0yB1 ASN 215 H -0.10 0.24 -0.85 -0.55 8.53 7.27 2f0yB1 ASN 215 HA 0.00 -0.06 0.32 -0.75 4.76 4.27 2f0yB1 ASN 215 HB2 0.06 -0.03 -0.23 -0.04 2.88 2.63 2f0yB1 ASN 215 HB3 0.09 0.22 -0.19 -0.04 2.79 2.86 2f0yB1 ASN 215 HD21 0.02 -0.09 0.15 -0.04 7.03 7.07 2f0yB1 ASN 215 HD22 0.04 0.31 0.19 -0.04 7.74 8.24 2f0yB1 ILE 216 H 0.00 0.47 0.07 -0.55 8.25 8.25 2f0yB1 ILE 216 HA 0.03 0.27 0.85 -0.75 4.18 4.57 2f0yB1 ILE 216 HB 0.02 -0.05 0.21 -0.04 1.89 2.03 2f0yB1 ILE 216 HG12 -0.02 0.09 -0.07 -0.04 1.49 1.45 2f0yB1 ILE 216 HG13 0.02 -0.07 -0.20 -0.04 1.21 0.92 2f0yB1 ILE 216 HG23 -0.01 0.05 -0.32 -0.04 0.93 0.62 2f0yB1 ILE 216 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.72 2f0yB1 ILE 217 H 0.05 0.16 0.00 -0.55 8.25 7.91 2f0yB1 ILE 217 HA 0.07 0.05 0.66 -0.75 4.18 4.21 2f0yB1 ILE 217 HB 0.09 0.03 0.08 -0.04 1.89 2.05 2f0yB1 ILE 217 HG12 0.28 -0.05 -0.17 -0.04 1.49 1.51 2f0yB1 ILE 217 HG13 0.09 0.13 -0.13 -0.04 1.21 1.25 2f0yB1 ILE 217 HG23 0.25 -0.01 -0.20 -0.04 0.93 0.93 2f0yB1 ILE 217 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.74 2f0yB1 THR 218 H -0.00 0.17 0.20 -0.55 8.28 8.10 2f0yB1 THR 218 HA 0.06 0.21 0.61 -0.75 4.39 4.51 2f0yB1 THR 218 HB 0.10 -0.01 0.04 -0.04 4.32 4.41 2f0yB1 THR 218 HG23 0.10 0.07 -0.05 -0.04 1.22 1.30 2f0yB1 PRO 219 HA 0.06 0.08 0.32 -0.51 4.44 4.39 2f0yB1 PRO 219 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 2f0yB1 PRO 219 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 2f0yB1 PRO 219 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 2f0yB1 PRO 219 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 2f0yB1 PRO 219 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 2f0yB1 PRO 219 HD3 0.05 0.25 0.25 -0.04 3.65 4.16 2f0yB1 ASP 220 H 0.08 0.10 -0.43 -0.55 8.40 7.60 2f0yB1 ASP 220 HA 0.05 0.17 0.88 -0.75 4.63 4.98 2f0yB1 ASP 220 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 2f0yB1 ASP 220 HB3 0.04 -0.01 -0.06 -0.04 2.70 2.62 2f0yB1 LEU 221 H -0.00 0.82 0.06 -0.55 8.37 8.70 2f0yB1 LEU 221 HA -0.38 0.09 0.42 -0.75 4.35 3.73 2f0yB1 LEU 221 HB2 -0.23 -0.04 0.22 -0.04 1.64 1.56 2f0yB1 LEU 221 HB3 -0.19 -0.04 0.10 -0.04 1.64 1.47 2f0yB1 LEU 221 HG -1.47 -0.03 -0.21 -0.04 1.64 -0.10 2f0yB1 LEU 221 HD13 -0.80 0.00 0.02 -0.04 0.93 0.11 2f0yB1 LEU 221 HD23 -0.15 -0.00 0.04 -0.04 0.89 0.74 2f0yB1 PHE 222 H 0.12 0.16 -0.16 -0.55 8.34 7.91 2f0yB1 PHE 222 HA 0.14 0.30 0.82 -0.75 4.62 5.13 2f0yB1 PHE 222 HB2 0.04 0.05 0.09 -0.04 3.15 3.28 2f0yB1 PHE 222 HB3 0.07 -0.13 0.17 -0.04 3.06 3.13 2f0yB1 PHE 222 HD2 0.02 0.00 -0.06 -0.04 7.28 7.21 2f0yB1 PHE 222 HE2 -0.24 -0.01 -0.14 -0.04 7.38 6.95 2f0yB1 PHE 222 HZ -0.14 0.13 -0.35 -0.04 7.32 6.92 2f0yB1 GLU 223 H 0.00 0.45 -0.69 -0.55 8.60 7.82 2f0yB1 GLU 223 HA 0.07 -0.03 0.39 -0.75 4.29 3.97 2f0yB1 GLU 223 HB2 -0.01 0.16 0.11 -0.04 2.09 2.30 2f0yB1 GLU 223 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 2f0yB1 GLU 223 HG2 0.04 -0.14 -0.01 -0.04 2.34 2.19 2f0yB1 GLU 223 HG3 0.02 0.08 0.11 -0.04 2.34 2.51 2f0yB1 GLY 224 H 0.09 0.14 0.26 -0.55 8.43 8.37 2f0yB1 GLY 224 HA2 0.09 -0.05 0.31 -0.51 4.01 3.85 2f0yB1 GLY 224 HA3 0.07 0.20 0.43 -0.51 4.01 4.20 2f0yB1 THR 225 H 0.17 0.48 -0.21 -0.55 8.28 8.17 2f0yB1 THR 225 HA 0.23 0.21 0.54 -0.75 4.39 4.61 2f0yB1 THR 225 HB 0.28 -0.02 0.17 -0.04 4.32 4.70 2f0yB1 THR 225 HG23 0.26 -0.01 -0.09 -0.04 1.22 1.33 2f0yB1 ALA 226 H 0.14 0.25 0.09 -0.55 8.40 8.32 2f0yB1 ALA 226 HA 0.08 0.04 0.28 -0.75 4.34 3.98 2f0yB1 ALA 226 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2f0yB1 GLU 227 H 0.11 0.01 -0.67 -0.55 8.60 7.51 2f0yB1 GLU 227 HA 0.04 0.10 0.39 -0.75 4.29 4.07 2f0yB1 GLU 227 HB2 0.10 0.08 -0.04 -0.04 2.09 2.19 2f0yB1 GLU 227 HB3 0.06 0.03 0.01 -0.04 1.99 2.04 2f0yB1 GLU 227 HG2 0.04 0.03 -0.00 -0.04 2.34 2.37 2f0yB1 GLU 227 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 2f0yB1 TRP 228 H 0.30 0.53 -0.22 -0.55 7.97 8.03 2f0yB1 TRP 228 HA 0.00 0.06 0.61 -0.75 4.62 4.54 2f0yB1 TRP 228 HB2 0.03 0.39 0.19 -0.04 3.23 3.80 2f0yB1 TRP 228 HB3 0.05 -0.03 0.11 -0.04 3.23 3.31 2f0yB1 TRP 228 HD1 0.00 0.13 0.03 -0.04 7.22 7.34 2f0yB1 TRP 228 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.11 2f0yB1 TRP 228 HE3 0.03 0.05 -0.26 -0.04 7.59 7.37 2f0yB1 TRP 228 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 2f0yB1 TRP 228 HZ3 0.00 -0.09 -0.08 -0.04 7.13 6.92 2f0yB1 TRP 228 HH2 -0.04 -0.04 -0.00 -0.04 7.19 7.07 2f0yB1 ILE 229 H 0.35 0.53 -0.01 -0.55 8.25 8.56 2f0yB1 ILE 229 HA 0.12 -0.05 0.28 -0.75 4.18 3.78 2f0yB1 ILE 229 HB 0.08 0.17 -0.02 -0.04 1.89 2.08 2f0yB1 ILE 229 HG12 0.27 -0.08 -0.01 -0.04 1.49 1.63 2f0yB1 ILE 229 HG13 0.33 0.08 -0.05 -0.04 1.21 1.53 2f0yB1 ILE 229 HG23 0.02 0.01 -0.15 -0.04 0.93 0.78 2f0yB1 ILE 229 HD13 0.08 0.00 -0.15 -0.04 0.88 0.78 2f0yB1 ALA 230 H -0.01 0.27 -0.76 -0.55 8.40 7.35 2f0yB1 ALA 230 HA -0.09 -0.01 0.36 -0.75 4.34 3.84 2f0yB1 ALA 230 HB3 -0.04 0.09 0.05 -0.04 1.41 1.47 2f0yB1 ARG 231 H -0.24 0.46 -0.13 -0.55 8.46 8.00 2f0yB1 ARG 231 HA -0.17 0.05 0.45 -0.75 4.34 3.92 2f0yB1 ARG 231 HB2 -0.55 0.05 0.09 -0.04 1.90 1.46 2f0yB1 ARG 231 HB3 -0.25 -0.10 0.16 -0.04 1.80 1.57 2f0yB1 ARG 231 HG2 -0.12 -0.04 0.10 -0.04 1.67 1.57 2f0yB1 ARG 231 HG3 -0.18 0.24 0.29 -0.04 1.67 1.97 2f0yB1 ARG 231 HD2 -0.12 -0.07 0.06 -0.04 3.22 3.06 2f0yB1 ARG 231 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.15 2f0yB1 CYS 232 H -0.34 0.30 -0.79 -0.55 8.50 7.12 2f0yB1 CYS 232 HA -0.35 -0.06 0.35 -0.75 4.58 3.77 2f0yB1 CYS 232 HB2 -0.27 0.40 0.05 -0.04 2.97 3.11 2f0yB1 CYS 232 HB3 -0.28 -0.06 -0.09 -0.04 2.97 2.50 2f0yB1 GLN 233 H -0.20 0.41 -0.20 -0.55 8.47 7.94 2f0yB1 GLN 233 HA -0.27 0.28 0.71 -0.75 4.36 4.33 2f0yB1 GLN 233 HB2 -0.17 -0.06 0.04 -0.04 2.15 1.92 2f0yB1 GLN 233 HB3 -0.14 0.11 0.12 -0.04 2.02 2.07 2f0yB1 GLN 233 HG2 -0.17 -0.02 -0.18 -0.04 2.40 1.98 2f0yB1 GLN 233 HG3 -0.25 0.15 -0.18 -0.04 2.39 2.07 2f0yB1 GLN 233 HE21 -0.07 0.21 0.09 -0.04 6.97 7.16 2f0yB1 GLN 233 HE22 -0.15 0.48 0.06 -0.04 7.69 8.04 2f0yB1 ASN 234 H -0.34 0.23 0.16 -0.55 8.53 8.04 2f0yB1 ASN 234 HA -0.09 0.32 0.89 -0.75 4.76 5.12 2f0yB1 ASN 234 HB2 -0.04 -0.09 0.13 -0.04 2.88 2.84 2f0yB1 ASN 234 HB3 -0.17 0.17 -0.19 -0.04 2.79 2.56 2f0yB1 ASN 234 HD21 -0.51 -0.33 0.01 -0.04 7.03 6.16 2f0yB1 ASN 234 HD22 -0.21 0.29 -0.13 -0.04 7.74 7.64 2f0yB1 TRP 235 H 0.24 0.21 0.12 -0.55 7.97 8.00 2f0yB1 TRP 235 HA -0.05 0.10 0.31 -0.75 4.62 4.23 2f0yB1 TRP 235 HB2 -0.02 0.05 0.06 -0.04 3.23 3.28 2f0yB1 TRP 235 HB3 -0.04 0.04 0.13 -0.04 3.23 3.32 2f0yB1 TRP 235 HD1 -0.05 0.04 0.07 -0.04 7.22 7.24 2f0yB1 TRP 235 HE1 -0.03 0.06 -0.02 -0.04 10.20 10.17 2f0yB1 TRP 235 HE3 0.01 0.04 -0.22 -0.04 7.59 7.38 2f0yB1 TRP 235 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2f0yB1 TRP 235 HZ3 0.04 0.03 -0.05 -0.04 7.13 7.10 2f0yB1 TRP 235 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 2f0yB1 GLU 236 H -0.99 -0.05 -0.59 -0.55 8.60 6.42 2f0yB1 GLU 236 HA -0.42 0.14 0.50 -0.75 4.29 3.76 2f0yB1 GLU 236 HB2 -0.90 -0.08 0.04 -0.04 2.09 1.11 2f0yB1 GLU 236 HB3 -0.61 -0.01 -0.02 -0.04 1.99 1.31 2f0yB1 GLU 236 HG2 -0.67 0.07 0.04 -0.04 2.34 1.74 2f0yB1 GLU 236 HG3 -2.73 0.01 -0.02 -0.04 2.34 -0.44 2f0yB1 GLY 237 H -0.40 0.58 -0.04 -0.55 8.43 8.02 2f0yB1 GLY 237 HA2 -0.16 -0.01 0.21 -0.51 4.01 3.54 2f0yB1 GLY 237 HA3 -0.11 0.30 0.72 -0.51 4.01 4.42 2f0yB1 GLY 238 H -1.16 -0.07 -0.31 -0.55 8.43 6.34 2f0yB1 GLY 238 HA2 -0.82 0.22 0.68 -0.51 4.01 3.58 2f0yB1 GLY 238 HA3 -2.33 -0.02 0.24 -0.51 4.01 1.39 2f0yB1 ILE 239 H -0.63 0.18 0.14 -0.55 8.25 7.40 2f0yB1 ILE 239 HA -0.32 0.38 0.89 -0.75 4.18 4.37 2f0yB1 ILE 239 HB -0.13 -0.14 -0.13 -0.04 1.89 1.45 2f0yB1 ILE 239 HG12 -0.21 0.13 -0.33 -0.04 1.49 1.04 2f0yB1 ILE 239 HG13 -0.27 -0.18 -0.45 -0.04 1.21 0.27 2f0yB1 ILE 239 HG23 -0.14 0.06 -0.27 -0.04 0.93 0.53 2f0yB1 ILE 239 HD13 -0.10 0.03 -0.07 -0.04 0.88 0.70 2f0yB1 GLY 240 H -0.24 0.67 0.08 -0.55 8.43 8.40 2f0yB1 GLY 240 HA2 -0.12 0.10 0.76 -0.51 4.01 4.25 2f0yB1 GLY 240 HA3 -0.20 0.14 0.11 -0.51 4.01 3.55 2f0yB1 GLY 241 H -0.50 0.12 0.13 -0.55 8.43 7.64 2f0yB1 GLY 241 HA2 -1.34 -0.03 0.47 -0.51 4.01 2.60 2f0yB1 GLY 241 HA3 -0.95 0.02 0.37 -0.51 4.01 2.94 2f0yB1 VAL 242 H -0.22 0.09 0.05 -0.55 8.24 7.61 2f0yB1 VAL 242 HA -0.13 0.19 0.76 -0.75 4.13 4.20 2f0yB1 VAL 242 HB 0.06 0.11 0.07 -0.04 2.12 2.32 2f0yB1 VAL 242 HG13 0.12 -0.06 -0.09 -0.04 0.97 0.90 2f0yB1 VAL 242 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.78 2f0yB1 PRO 243 HA -0.26 0.19 0.40 -0.51 4.44 4.26 2f0yB1 PRO 243 HB2 -0.15 -0.04 0.09 -0.04 2.28 2.13 2f0yB1 PRO 243 HB3 -0.22 0.15 0.05 -0.04 2.02 1.96 2f0yB1 PRO 243 HG2 -0.50 0.03 0.02 -0.04 2.03 1.54 2f0yB1 PRO 243 HG3 -0.71 0.09 -0.23 -0.04 2.03 1.14 2f0yB1 PRO 243 HD2 -0.15 0.07 0.14 -0.04 3.68 3.71 2f0yB1 PRO 243 HD3 -0.91 0.11 0.07 -0.04 3.65 2.88 2f0yB1 GLY 244 H -0.12 0.25 0.15 -0.55 8.43 8.16 2f0yB1 GLY 244 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.85 2f0yB1 GLY 244 HA3 -0.03 0.16 0.80 -0.51 4.01 4.43 2f0yB1 MET 245 H -0.10 0.48 -0.18 -0.55 8.47 8.13 2f0yB1 MET 245 HA -0.01 0.06 0.45 -0.75 4.52 4.27 2f0yB1 MET 245 HB2 -0.15 0.03 0.17 -0.04 2.15 2.16 2f0yB1 MET 245 HB3 -0.08 -0.02 0.12 -0.04 2.03 2.00 2f0yB1 MET 245 HG2 -0.06 0.11 -0.01 -0.04 2.63 2.64 2f0yB1 MET 245 HG3 -0.08 -0.08 0.08 -0.04 2.56 2.44 2f0yB1 MET 245 HE3 0.02 -0.05 0.08 -0.04 2.10 2.11 2f0yB1 GLU 246 H 0.01 0.07 0.15 -0.55 8.60 8.28 2f0yB1 GLU 246 HA -0.06 0.05 0.39 -0.75 4.29 3.92 2f0yB1 GLU 246 HB2 0.08 0.05 0.09 -0.04 2.09 2.27 2f0yB1 GLU 246 HB3 0.06 -0.05 0.10 -0.04 1.99 2.05 2f0yB1 GLU 246 HG2 0.07 0.04 -0.54 -0.04 2.34 1.87 2f0yB1 GLU 246 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 2f0yB1 ALA 247 H -0.26 0.08 0.07 -0.55 8.40 7.74 2f0yB1 ALA 247 HA -0.29 0.13 0.03 -0.75 4.34 3.45 2f0yB1 ALA 247 HB3 -0.77 -0.02 -0.04 -0.04 1.41 0.54 2f0yB1 HIS 248 H 0.06 0.58 0.32 -0.55 8.41 8.82 2f0yB1 HIS 248 HA 0.18 0.31 0.96 -0.75 4.63 5.33 2f0yB1 HIS 248 HB2 0.16 0.09 -0.04 -0.04 3.26 3.44 2f0yB1 HIS 248 HB3 0.29 -0.15 0.11 -0.04 3.20 3.41 2f0yB1 HIS 248 HD2 0.06 0.06 -0.08 -0.04 6.97 6.97 2f0yB1 HIS 248 HE1 0.13 0.04 0.01 -0.04 7.75 7.88 2f0yB1 GLY 249 H -0.49 0.75 0.36 -0.55 8.43 8.51 2f0yB1 GLY 249 HA2 0.37 0.10 0.44 -0.51 4.01 4.41 2f0yB1 GLY 249 HA3 -0.06 0.11 0.33 -0.51 4.01 3.88 2f0yB1 GLY 250 H 0.67 0.06 -0.13 -0.55 8.43 8.48 2f0yB1 GLY 250 HA2 -0.39 0.18 0.56 -0.51 4.01 3.85 2f0yB1 GLY 250 HA3 -0.52 0.03 0.24 -0.51 4.01 3.26 2f0yB1 TYR 251 H 0.05 0.06 -0.17 -0.55 8.29 7.68 2f0yB1 TYR 251 HA -0.08 0.06 0.40 -0.75 4.56 4.18 2f0yB1 TYR 251 HB2 -0.02 0.15 -0.01 -0.04 3.06 3.14 2f0yB1 TYR 251 HB3 -0.05 0.19 -0.36 -0.04 2.98 2.73 2f0yB1 TYR 251 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.04 2f0yB1 TYR 251 HE2 -0.09 -0.00 -0.02 -0.04 6.85 6.70 2f0yB1 THR 252 H 0.13 0.38 -0.13 -0.55 8.28 8.11 2f0yB1 THR 252 HA -0.04 0.03 0.39 -0.75 4.39 4.01 2f0yB1 THR 252 HB 0.20 0.11 0.10 -0.04 4.32 4.70 2f0yB1 THR 252 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 2f0yB1 PHE 253 H 0.21 0.30 -0.34 -0.55 8.34 7.96 2f0yB1 PHE 253 HA -0.03 0.04 0.42 -0.75 4.62 4.31 2f0yB1 PHE 253 HB2 0.10 0.48 0.25 -0.04 3.15 3.94 2f0yB1 PHE 253 HB3 0.14 -0.01 0.13 -0.04 3.06 3.29 2f0yB1 PHE 253 HD2 -0.13 -0.00 -0.27 -0.04 7.28 6.84 2f0yB1 PHE 253 HE2 -0.24 0.07 -0.14 -0.04 7.38 7.03 2f0yB1 PHE 253 HZ 0.35 0.12 -0.19 -0.04 7.32 7.56 2f0yB1 CYS 254 H 0.09 0.27 -0.35 -0.55 8.50 7.96 2f0yB1 CYS 254 HA -0.39 0.05 0.31 -0.75 4.58 3.79 2f0yB1 CYS 254 HB2 0.03 0.02 0.14 -0.04 2.97 3.12 2f0yB1 CYS 254 HB3 0.09 0.01 -0.27 -0.04 2.97 2.75 2f0yB1 GLY 255 H -0.01 0.45 -0.29 -0.55 8.43 8.03 2f0yB1 GLY 255 HA2 0.04 0.03 0.50 -0.51 4.01 4.07 2f0yB1 GLY 255 HA3 -0.01 0.07 0.23 -0.51 4.01 3.80 2f0yB1 LEU 256 H -0.11 0.66 0.04 -0.55 8.37 8.41 2f0yB1 LEU 256 HA -0.07 0.02 0.37 -0.75 4.35 3.92 2f0yB1 LEU 256 HB2 -0.08 -0.00 0.09 -0.04 1.64 1.61 2f0yB1 LEU 256 HB3 -0.17 0.09 0.11 -0.04 1.64 1.64 2f0yB1 LEU 256 HG -0.11 0.01 -0.25 -0.04 1.64 1.25 2f0yB1 LEU 256 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.82 2f0yB1 LEU 256 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2f0yB1 ALA 257 H -0.35 0.62 -0.18 -0.55 8.40 7.93 2f0yB1 ALA 257 HA -0.20 0.01 0.42 -0.75 4.34 3.82 2f0yB1 ALA 257 HB3 -0.55 0.05 0.06 -0.04 1.41 0.93 2f0yB1 ALA 258 H -0.03 0.32 -0.36 -0.55 8.40 7.78 2f0yB1 ALA 258 HA -0.02 0.06 0.44 -0.75 4.34 4.06 2f0yB1 ALA 258 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 2f0yB1 LEU 259 H -0.05 0.59 -0.27 -0.55 8.37 8.10 2f0yB1 LEU 259 HA -0.04 -0.03 0.33 -0.75 4.35 3.86 2f0yB1 LEU 259 HB2 -0.04 0.20 0.05 -0.04 1.64 1.81 2f0yB1 LEU 259 HB3 -0.02 -0.19 -0.39 -0.04 1.64 1.00 2f0yB1 LEU 259 HG -0.01 0.21 -0.09 -0.04 1.64 1.71 2f0yB1 LEU 259 HD13 -0.02 0.03 -0.22 -0.04 0.93 0.68 2f0yB1 LEU 259 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2f0yB1 VAL 260 H -0.06 0.47 -0.29 -0.55 8.24 7.80 2f0yB1 VAL 260 HA -0.02 -0.06 0.43 -0.75 4.13 3.73 2f0yB1 VAL 260 HB -0.06 0.17 0.15 -0.04 2.12 2.35 2f0yB1 VAL 260 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2f0yB1 VAL 260 HG23 -0.04 0.05 0.01 -0.04 0.95 0.93 2f0yB1 ILE 261 H -0.07 0.41 -0.32 -0.55 8.25 7.71 2f0yB1 ILE 261 HA -0.02 0.06 0.43 -0.75 4.18 3.89 2f0yB1 ILE 261 HB -0.18 0.12 0.17 -0.04 1.89 1.96 2f0yB1 ILE 261 HG12 -0.13 -0.06 -0.04 -0.04 1.49 1.22 2f0yB1 ILE 261 HG13 -0.13 0.31 0.08 -0.04 1.21 1.44 2f0yB1 ILE 261 HG23 -0.13 0.00 -0.14 -0.04 0.93 0.62 2f0yB1 ILE 261 HD13 -0.26 -0.00 -0.20 -0.04 0.88 0.38 2f0yB1 LEU 262 H -0.12 0.49 -0.02 -0.55 8.37 8.16 2f0yB1 LEU 262 HA -0.10 0.11 0.46 -0.75 4.35 4.07 2f0yB1 LEU 262 HB2 -0.08 -0.05 0.07 -0.04 1.64 1.54 2f0yB1 LEU 262 HB3 -0.05 -0.05 0.11 -0.04 1.64 1.61 2f0yB1 LEU 262 HG -0.38 0.12 0.03 -0.04 1.64 1.37 2f0yB1 LEU 262 HD13 -0.07 -0.03 0.00 -0.04 0.93 0.79 2f0yB1 LEU 262 HD23 -0.62 0.01 -0.04 -0.04 0.89 0.20 2f0yB1 LYS 263 H -0.03 0.15 -0.90 -0.55 8.42 7.09 2f0yB1 LYS 263 HA 0.00 0.01 0.31 -0.75 4.32 3.89 2f0yB1 LYS 263 HB2 0.01 0.21 -0.11 -0.04 1.87 1.93 2f0yB1 LYS 263 HB3 0.02 -0.10 0.25 -0.04 1.79 1.91 2f0yB1 LYS 263 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 2f0yB1 LYS 263 HG3 0.01 0.20 -0.16 -0.04 1.46 1.47 2f0yB1 LYS 263 HD2 0.03 -0.06 0.02 -0.04 1.69 1.63 2f0yB1 LYS 263 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2f0yB1 LYS 263 HE2 0.02 0.04 -0.08 -0.04 2.99 2.93 2f0yB1 LYS 263 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.90 2f0yB1 ARG 264 H -0.01 0.50 -0.09 -0.55 8.46 8.31 2f0yB1 ARG 264 HA 0.01 0.23 0.84 -0.75 4.34 4.66 2f0yB1 ARG 264 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 2f0yB1 ARG 264 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 2f0yB1 ARG 264 HG2 0.00 0.20 -0.41 -0.04 1.67 1.42 2f0yB1 ARG 264 HG3 0.03 -0.15 -0.03 -0.04 1.67 1.48 2f0yB1 ARG 264 HD2 0.02 0.07 -0.09 -0.04 3.22 3.18 2f0yB1 ARG 264 HD3 0.03 0.12 -0.07 -0.04 3.22 3.25 2f0yB1 GLU 265 H -0.00 0.25 -0.30 -0.55 8.60 8.01 2f0yB1 GLU 265 HA -0.01 0.03 0.23 -0.75 4.29 3.79 2f0yB1 GLU 265 HB2 0.01 0.04 -0.07 -0.04 2.09 2.03 2f0yB1 GLU 265 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 2f0yB1 GLU 265 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 2f0yB1 GLU 265 HG3 -0.01 -0.04 -0.32 -0.04 2.34 1.93 2f0yB1 ARG 266 H 0.01 0.11 -0.53 -0.55 8.46 7.49 2f0yB1 ARG 266 HA 0.01 0.06 0.36 -0.75 4.34 4.01 2f0yB1 ARG 266 HB2 0.01 0.02 -0.02 -0.04 1.90 1.87 2f0yB1 ARG 266 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 2f0yB1 ARG 266 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 2f0yB1 ARG 266 HG3 0.01 0.05 -0.02 -0.04 1.67 1.68 2f0yB1 ARG 266 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2f0yB1 ARG 266 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2f0yB1 SER 267 H 0.00 0.72 -0.32 -0.55 8.46 8.32 2f0yB1 SER 267 HA -0.00 0.02 0.34 -0.75 4.49 4.09 2f0yB1 SER 267 HB2 0.00 0.11 0.00 -0.04 3.95 4.02 2f0yB1 SER 267 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 2f0yB1 LEU 268 H -0.01 0.40 -0.56 -0.55 8.37 7.64 2f0yB1 LEU 268 HA -0.04 0.19 0.94 -0.75 4.35 4.69 2f0yB1 LEU 268 HB2 -0.03 0.07 -0.09 -0.04 1.64 1.55 2f0yB1 LEU 268 HB3 -0.05 -0.02 -0.14 -0.04 1.64 1.38 2f0yB1 LEU 268 HG -0.04 -0.01 -0.27 -0.04 1.64 1.28 2f0yB1 LEU 268 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2f0yB1 LEU 268 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.69 2f0yB1 ASN 269 H -0.04 0.21 0.08 -0.55 8.53 8.23 2f0yB1 ASN 269 HA -0.01 0.11 0.55 -0.75 4.76 4.66 2f0yB1 ASN 269 HB2 -0.02 0.11 0.13 -0.04 2.88 3.06 2f0yB1 ASN 269 HB3 -0.03 0.03 0.23 -0.04 2.79 2.98 2f0yB1 ASN 269 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2f0yB1 ASN 269 HD22 -0.00 0.09 0.02 -0.04 7.74 7.81 2f0yB1 LEU 270 H 0.00 0.40 0.22 -0.55 8.37 8.44 2f0yB1 LEU 270 HA 0.01 0.10 0.41 -0.75 4.35 4.11 2f0yB1 LEU 270 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 2f0yB1 LEU 270 HB3 0.03 -0.03 0.03 -0.04 1.64 1.62 2f0yB1 LEU 270 HG 0.00 0.24 0.08 -0.04 1.64 1.93 2f0yB1 LEU 270 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.75 2f0yB1 LEU 270 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.81 2f0yB1 LYS 271 H 0.02 0.13 -0.12 -0.55 8.42 7.89 2f0yB1 LYS 271 HA 0.05 0.13 0.45 -0.75 4.32 4.18 2f0yB1 LYS 271 HB2 0.03 0.05 0.07 -0.04 1.87 1.99 2f0yB1 LYS 271 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 2f0yB1 LYS 271 HG2 0.04 -0.00 -0.28 -0.04 1.46 1.18 2f0yB1 LYS 271 HG3 0.04 0.03 0.00 -0.04 1.46 1.49 2f0yB1 LYS 271 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2f0yB1 LYS 271 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2f0yB1 LYS 271 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2f0yB1 LYS 271 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 2f0yB1 SER 272 H 0.02 0.11 -0.21 -0.55 8.46 7.84 2f0yB1 SER 272 HA 0.06 0.09 0.48 -0.75 4.49 4.36 2f0yB1 SER 272 HB2 0.01 0.06 0.04 -0.04 3.95 4.01 2f0yB1 SER 272 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 2f0yB1 LEU 273 H 0.01 0.29 -0.23 -0.55 8.37 7.90 2f0yB1 LEU 273 HA 0.02 0.24 0.39 -0.75 4.35 4.26 2f0yB1 LEU 273 HB2 -0.04 0.11 0.14 -0.04 1.64 1.80 2f0yB1 LEU 273 HB3 0.02 0.02 0.18 -0.04 1.64 1.82 2f0yB1 LEU 273 HG 0.06 -0.02 -0.16 -0.04 1.64 1.48 2f0yB1 LEU 273 HD13 0.05 -0.04 0.04 -0.04 0.93 0.94 2f0yB1 LEU 273 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2f0yB1 LEU 274 H 0.08 0.61 -0.20 -0.55 8.37 8.31 2f0yB1 LEU 274 HA 0.13 -0.01 0.38 -0.75 4.35 4.09 2f0yB1 LEU 274 HB2 0.09 0.00 0.10 -0.04 1.64 1.79 2f0yB1 LEU 274 HB3 0.08 0.08 0.17 -0.04 1.64 1.94 2f0yB1 LEU 274 HG 0.10 0.01 -0.26 -0.04 1.64 1.46 2f0yB1 LEU 274 HD13 0.13 -0.02 0.03 -0.04 0.93 1.03 2f0yB1 LEU 274 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2f0yB1 GLN 275 H 0.11 0.52 -0.14 -0.55 8.47 8.40 2f0yB1 GLN 275 HA 0.08 0.03 0.42 -0.75 4.36 4.13 2f0yB1 GLN 275 HB2 0.07 -0.01 0.11 -0.04 2.15 2.28 2f0yB1 GLN 275 HB3 0.10 0.06 0.16 -0.04 2.02 2.30 2f0yB1 GLN 275 HG2 0.09 0.02 -0.14 -0.04 2.40 2.34 2f0yB1 GLN 275 HG3 0.06 -0.03 0.04 -0.04 2.39 2.42 2f0yB1 GLN 275 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 2f0yB1 GLN 275 HE22 0.05 -0.00 -0.00 -0.04 7.69 7.69 2f0yB1 TRP 276 H 0.27 0.45 -0.37 -0.55 7.97 7.77 2f0yB1 TRP 276 HA -0.03 0.03 0.44 -0.75 4.62 4.30 2f0yB1 TRP 276 HB2 -0.07 0.23 0.12 -0.04 3.23 3.47 2f0yB1 TRP 276 HB3 -0.05 0.13 0.06 -0.04 3.23 3.33 2f0yB1 TRP 276 HD1 -0.15 0.17 0.00 -0.04 7.22 7.20 2f0yB1 TRP 276 HE1 -0.20 -0.07 -0.05 -0.04 10.20 9.83 2f0yB1 TRP 276 HE3 -0.05 0.14 -0.09 -0.04 7.59 7.55 2f0yB1 TRP 276 HZ2 -0.17 0.17 -0.31 -0.04 7.44 7.09 2f0yB1 TRP 276 HZ3 -0.06 0.04 -0.07 -0.04 7.13 6.99 2f0yB1 TRP 276 HH2 -0.13 -0.06 -0.64 -0.04 7.19 6.31 2f0yB1 VAL 277 H 0.38 0.73 0.05 -0.55 8.24 8.84 2f0yB1 VAL 277 HA -0.43 -0.05 0.30 -0.75 4.13 3.21 2f0yB1 VAL 277 HB 0.31 0.03 0.08 -0.04 2.12 2.50 2f0yB1 VAL 277 HG13 0.12 0.03 -0.06 -0.04 0.97 1.02 2f0yB1 VAL 277 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 2f0yB1 THR 278 H 0.06 0.51 -0.32 -0.55 8.28 7.99 2f0yB1 THR 278 HA 0.11 -0.00 0.37 -0.75 4.39 4.12 2f0yB1 THR 278 HB 0.08 -0.05 0.08 -0.04 4.32 4.39 2f0yB1 THR 278 HG23 0.14 0.02 0.07 -0.04 1.22 1.41 2f0yB1 SER 279 H -0.12 0.34 -0.45 -0.55 8.46 7.68 2f0yB1 SER 279 HA -0.11 0.03 0.43 -0.75 4.49 4.09 2f0yB1 SER 279 HB2 -0.27 0.15 0.18 -0.04 3.95 3.98 2f0yB1 SER 279 HB3 -0.16 -0.15 0.05 -0.04 3.93 3.63 2f0yB1 ARG 280 H -0.35 0.39 -0.42 -0.55 8.46 7.53 2f0yB1 ARG 280 HA -0.36 -0.07 0.31 -0.75 4.34 3.47 2f0yB1 ARG 280 HB2 -0.19 0.27 0.06 -0.04 1.90 2.00 2f0yB1 ARG 280 HB3 -0.28 -0.09 -0.00 -0.04 1.80 1.38 2f0yB1 ARG 280 HG2 -1.24 0.34 -0.07 -0.04 1.67 0.66 2f0yB1 ARG 280 HG3 -1.52 -0.08 -0.14 -0.04 1.67 -0.11 2f0yB1 ARG 280 HD2 -1.11 -0.08 -0.20 -0.04 3.22 1.79 2f0yB1 ARG 280 HD3 -0.58 -0.07 -0.41 -0.04 3.22 2.12 2f0yB1 GLN 281 H -0.45 0.35 -0.42 -0.55 8.47 7.41 2f0yB1 GLN 281 HA -1.31 0.00 0.45 -0.75 4.36 2.75 2f0yB1 GLN 281 HB2 -1.83 -0.07 -0.02 -0.04 2.15 0.18 2f0yB1 GLN 281 HB3 -0.47 0.13 0.05 -0.04 2.02 1.69 2f0yB1 GLN 281 HG2 -0.30 -0.02 -0.43 -0.04 2.40 1.61 2f0yB1 GLN 281 HG3 -0.57 0.12 -0.22 -0.04 2.39 1.68 2f0yB1 GLN 281 HE21 0.19 -0.00 0.08 -0.04 6.97 7.20 2f0yB1 GLN 281 HE22 -0.11 0.84 0.10 -0.04 7.69 8.47 2f0yB1 MET 282 H -0.38 0.85 0.19 -0.55 8.47 8.58 2f0yB1 MET 282 HA -0.13 0.09 0.53 -0.75 4.52 4.25 2f0yB1 MET 282 HB2 -0.11 -0.24 0.01 -0.04 2.15 1.77 2f0yB1 MET 282 HB3 -0.04 -0.11 0.04 -0.04 2.03 1.88 2f0yB1 MET 282 HG2 -0.21 0.41 -0.08 -0.04 2.63 2.71 2f0yB1 MET 282 HG3 -0.11 -0.14 -0.08 -0.04 2.56 2.19 2f0yB1 MET 282 HE3 -0.06 -0.04 0.00 -0.04 2.10 1.96 2f0yB1 ARG 283 H -0.03 0.15 0.17 -0.55 8.46 8.20 2f0yB1 ARG 283 HA 0.03 0.11 0.36 -0.75 4.34 4.09 2f0yB1 ARG 283 HB2 0.07 0.03 0.06 -0.04 1.90 2.02 2f0yB1 ARG 283 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 2f0yB1 ARG 283 HG2 0.04 -0.21 0.16 -0.04 1.67 1.62 2f0yB1 ARG 283 HG3 0.09 0.12 -0.08 -0.04 1.67 1.76 2f0yB1 ARG 283 HD2 0.00 0.02 0.02 -0.04 3.22 3.23 2f0yB1 ARG 283 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2f0yB1 PHE 284 H 0.17 -0.06 -0.14 -0.55 8.34 7.76 2f0yB1 PHE 284 HA 0.05 0.26 0.67 -0.75 4.62 4.84 2f0yB1 PHE 284 HB2 -0.04 0.20 -0.15 -0.04 3.15 3.12 2f0yB1 PHE 284 HB3 0.01 -0.22 0.09 -0.04 3.06 2.90 2f0yB1 PHE 284 HD2 -0.15 -0.05 -0.10 -0.04 7.28 6.94 2f0yB1 PHE 284 HE2 -0.07 0.06 -0.07 -0.04 7.38 7.26 2f0yB1 PHE 284 HZ 0.11 0.01 -0.06 -0.04 7.32 7.35 2f0yB1 GLU 285 H 0.21 -0.02 -0.02 -0.55 8.60 8.24 2f0yB1 GLU 285 HA 0.05 0.12 0.31 -0.75 4.29 4.02 2f0yB1 GLU 285 HB2 -0.08 -0.05 0.03 -0.04 2.09 1.96 2f0yB1 GLU 285 HB3 -0.07 0.01 -0.01 -0.04 1.99 1.88 2f0yB1 GLU 285 HG2 0.06 0.01 -0.01 -0.04 2.34 2.35 2f0yB1 GLU 285 HG3 0.17 0.06 0.01 -0.04 2.34 2.54 2f0yB1 GLY 286 H -0.03 0.20 -0.45 -0.55 8.43 7.60 2f0yB1 GLY 286 HA2 -0.06 0.07 0.19 -0.51 4.01 3.69 2f0yB1 GLY 286 HA3 0.06 0.24 0.71 -0.51 4.01 4.51 2f0yB1 GLY 287 H -0.45 0.01 -0.48 -0.55 8.43 6.97 2f0yB1 GLY 287 HA2 -0.08 0.15 0.47 -0.51 4.01 4.04 2f0yB1 GLY 287 HA3 -0.70 0.02 0.21 -0.51 4.01 3.03 2f0yB1 PHE 288 H 0.18 0.16 0.07 -0.55 8.34 8.19 2f0yB1 PHE 288 HA -0.15 0.33 1.00 -0.75 4.62 5.04 2f0yB1 PHE 288 HB2 -0.03 -0.09 -0.13 -0.04 3.15 2.85 2f0yB1 PHE 288 HB3 -0.16 0.15 -0.09 -0.04 3.06 2.92 2f0yB1 PHE 288 HD2 -0.21 -0.04 -0.19 -0.04 7.28 6.80 2f0yB1 PHE 288 HE2 -0.28 0.13 -0.11 -0.04 7.38 7.08 2f0yB1 PHE 288 HZ -0.38 -0.00 -0.10 -0.04 7.32 6.80 2f0yB1 GLN 289 H -0.12 0.57 0.18 -0.55 8.47 8.55 2f0yB1 GLN 289 HA 0.03 0.22 0.64 -0.75 4.36 4.50 2f0yB1 GLN 289 HB2 -0.12 -0.11 -0.15 -0.04 2.15 1.72 2f0yB1 GLN 289 HB3 -0.08 0.02 -0.28 -0.04 2.02 1.63 2f0yB1 GLN 289 HG2 -0.20 0.47 0.08 -0.04 2.40 2.71 2f0yB1 GLN 289 HG3 -0.26 -0.11 -0.30 -0.04 2.39 1.68 2f0yB1 GLN 289 HE21 -0.08 -0.25 0.14 -0.04 6.97 6.74 2f0yB1 GLN 289 HE22 -0.08 0.06 -0.11 -0.04 7.69 7.51 2f0yB1 GLY 290 H -0.31 0.20 0.10 -0.55 8.43 7.87 2f0yB1 GLY 290 HA2 -1.36 0.10 0.59 -0.51 4.01 2.83 2f0yB1 GLY 290 HA3 -1.08 -0.01 0.31 -0.51 4.01 2.72 2f0yB1 ARG 291 H -0.27 0.19 -0.02 -0.55 8.46 7.81 2f0yB1 ARG 291 HA -0.07 0.16 0.55 -0.75 4.34 4.23 2f0yB1 ARG 291 HB2 0.02 0.10 -0.05 -0.04 1.90 1.92 2f0yB1 ARG 291 HB3 -0.05 0.16 0.08 -0.04 1.80 1.95 2f0yB1 ARG 291 HG2 -0.21 -0.22 -0.27 -0.04 1.67 0.93 2f0yB1 ARG 291 HG3 -0.03 0.03 -0.09 -0.04 1.67 1.54 2f0yB1 ARG 291 HD2 0.09 0.07 -0.11 -0.04 3.22 3.24 2f0yB1 ARG 291 HD3 0.23 -0.01 -0.14 -0.04 3.22 3.26 2f0yB1 CYS 292 H 0.01 0.16 0.05 -0.55 8.50 8.17 2f0yB1 CYS 292 HA -0.12 0.03 0.29 -0.75 4.58 4.03 2f0yB1 CYS 292 HB2 -0.02 0.05 0.08 -0.04 2.97 3.05 2f0yB1 CYS 292 HB3 0.05 -0.03 0.06 -0.04 2.97 3.00 2f0yB1 ASN 293 H -0.05 0.13 0.16 -0.55 8.53 8.22 2f0yB1 ASN 293 HA -0.02 0.02 0.37 -0.75 4.76 4.38 2f0yB1 ASN 293 HB2 0.03 0.07 -0.34 -0.04 2.88 2.60 2f0yB1 ASN 293 HB3 0.02 -0.04 0.28 -0.04 2.79 3.01 2f0yB1 ASN 293 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2f0yB1 ASN 293 HD22 0.04 0.02 -0.05 -0.04 7.74 7.70 2f0yB1 LYS 294 H -0.04 0.14 0.00 -0.55 8.42 7.97 2f0yB1 LYS 294 HA 0.01 0.16 0.72 -0.75 4.32 4.46 2f0yB1 LYS 294 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 2f0yB1 LYS 294 HB3 0.03 -0.19 0.20 -0.04 1.79 1.79 2f0yB1 LYS 294 HG2 0.02 0.19 -0.05 -0.04 1.46 1.58 2f0yB1 LYS 294 HG3 0.01 0.12 -0.32 -0.04 1.46 1.23 2f0yB1 LYS 294 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 2f0yB1 LYS 294 HD3 0.06 -0.09 -0.01 -0.04 1.68 1.60 2f0yB1 LYS 294 HE2 0.06 -0.07 0.07 -0.04 2.99 3.01 2f0yB1 LYS 294 HE3 0.04 0.04 0.04 -0.04 2.99 3.08 2f0yB1 LEU 295 H 0.04 0.11 0.13 -0.55 8.37 8.11 2f0yB1 LEU 295 HA 0.01 0.21 0.94 -0.75 4.35 4.76 2f0yB1 LEU 295 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 2f0yB1 LEU 295 HB3 0.04 0.12 0.04 -0.04 1.64 1.81 2f0yB1 LEU 295 HG 0.03 -0.10 -0.10 -0.04 1.64 1.42 2f0yB1 LEU 295 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 2f0yB1 LEU 295 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 2f0yB1 VAL 296 H 0.01 0.10 0.13 -0.55 8.24 7.94 2f0yB1 VAL 296 HA 0.02 0.18 0.25 -0.75 4.13 3.83 2f0yB1 VAL 296 HB -0.09 -0.03 -0.02 -0.04 2.12 1.94 2f0yB1 VAL 296 HG13 0.03 0.00 -0.08 -0.04 0.97 0.89 2f0yB1 VAL 296 HG23 -0.41 0.01 -0.28 -0.04 0.95 0.23 2f0yB1 ASP 297 H 0.16 0.66 0.30 -0.55 8.40 8.97 2f0yB1 ASP 297 HA 0.09 0.20 0.69 -0.75 4.63 4.86 2f0yB1 ASP 297 HB2 0.14 0.12 -0.19 -0.04 2.71 2.75 2f0yB1 ASP 297 HB3 -0.13 -0.08 0.03 -0.04 2.70 2.47 2f0yB1 GLY 298 H 0.10 0.38 0.37 -0.55 8.43 8.74 2f0yB1 GLY 298 HA2 0.25 0.08 0.46 -0.51 4.01 4.29 2f0yB1 GLY 298 HA3 0.15 0.35 0.43 -0.51 4.01 4.42 2f0yB1 CYS 299 H 0.12 0.06 -0.17 -0.55 8.50 7.96 2f0yB1 CYS 299 HA -0.07 0.15 0.28 -0.75 4.58 4.19 2f0yB1 CYS 299 HB2 -0.44 0.04 -0.01 -0.04 2.97 2.52 2f0yB1 CYS 299 HB3 -0.19 -0.02 -0.02 -0.04 2.97 2.70 2f0yB1 TYR 300 H -0.06 0.27 -0.47 -0.55 8.29 7.48 2f0yB1 TYR 300 HA 0.19 -0.03 0.32 -0.75 4.56 4.28 2f0yB1 TYR 300 HB2 0.08 0.31 -0.08 -0.04 3.06 3.34 2f0yB1 TYR 300 HB3 0.04 0.02 -0.12 -0.04 2.98 2.87 2f0yB1 TYR 300 HD2 0.15 0.12 -0.13 -0.04 7.15 7.24 2f0yB1 TYR 300 HE2 0.11 0.03 -0.06 -0.04 6.85 6.89 2f0yB1 SER 301 H 0.06 0.42 -0.81 -0.55 8.46 7.59 2f0yB1 SER 301 HA -0.10 0.00 0.38 -0.75 4.49 4.01 2f0yB1 SER 301 HB2 0.03 0.20 0.12 -0.04 3.95 4.26 2f0yB1 SER 301 HB3 0.04 -0.05 0.09 -0.04 3.93 3.96 2f0yB1 PHE 302 H -0.05 0.31 -0.46 -0.55 8.34 7.60 2f0yB1 PHE 302 HA -0.23 0.27 0.86 -0.75 4.62 4.76 2f0yB1 PHE 302 HB2 -0.21 0.07 -0.04 -0.04 3.15 2.94 2f0yB1 PHE 302 HB3 -0.59 -0.06 0.15 -0.04 3.06 2.52 2f0yB1 PHE 302 HD2 -1.03 -0.02 -0.19 -0.04 7.28 6.01 2f0yB1 PHE 302 HE2 -0.74 0.01 -0.19 -0.04 7.38 6.42 2f0yB1 PHE 302 HZ 0.09 0.11 -0.24 -0.04 7.32 7.23 2f0yB1 TRP 303 H -0.35 0.22 0.07 -0.55 7.97 7.36 2f0yB1 TRP 303 HA -0.62 0.09 0.30 -0.75 4.62 3.63 2f0yB1 TRP 303 HB2 0.10 -0.09 -0.05 -0.04 3.23 3.14 2f0yB1 TRP 303 HB3 -0.01 0.08 -0.12 -0.04 3.23 3.15 2f0yB1 TRP 303 HD1 -0.13 -0.09 -0.29 -0.04 7.22 6.67 2f0yB1 TRP 303 HE1 -0.44 -0.05 -0.08 -0.04 10.20 9.59 2f0yB1 TRP 303 HE3 -0.74 0.02 0.01 -0.04 7.59 6.84 2f0yB1 TRP 303 HZ2 -0.33 -0.03 -0.06 -0.04 7.44 6.99 2f0yB1 TRP 303 HZ3 -0.24 0.07 -0.10 -0.04 7.13 6.82 2f0yB1 TRP 303 HH2 0.16 0.04 -0.08 -0.04 7.19 7.27 2f0yB1 GLN 304 H -0.14 0.29 -0.44 -0.55 8.47 7.64 2f0yB1 GLN 304 HA -0.08 0.16 0.88 -0.75 4.36 4.56 2f0yB1 GLN 304 HB2 -0.66 0.15 0.08 -0.04 2.15 1.68 2f0yB1 GLN 304 HB3 -0.43 0.04 -0.06 -0.04 2.02 1.52 2f0yB1 GLN 304 HG2 -0.03 -0.18 -0.15 -0.04 2.40 2.00 2f0yB1 GLN 304 HG3 -0.13 0.12 -0.05 -0.04 2.39 2.29 2f0yB1 GLN 304 HE21 -0.51 -0.05 -0.12 -0.04 6.97 6.25 2f0yB1 GLN 304 HE22 -0.40 0.43 0.10 -0.04 7.69 7.78 2f0yB1 ALA 305 H -0.84 0.26 -0.11 -0.55 8.40 7.17 2f0yB1 ALA 305 HA -0.91 0.02 0.34 -0.75 4.34 3.03 2f0yB1 ALA 305 HB3 -1.04 0.11 0.06 -0.04 1.41 0.50 2f0yB1 GLY 306 H -0.51 0.69 -0.34 -0.55 8.43 7.71 2f0yB1 GLY 306 HA2 -0.35 0.06 0.41 -0.51 4.01 3.62 2f0yB1 GLY 306 HA3 -0.63 0.08 0.20 -0.51 4.01 3.15 2f0yB1 LEU 307 H -0.20 0.43 -0.61 -0.55 8.37 7.44 2f0yB1 LEU 307 HA -0.08 0.03 0.42 -0.75 4.35 3.95 2f0yB1 LEU 307 HB2 -0.05 0.38 0.13 -0.04 1.64 2.06 2f0yB1 LEU 307 HB3 0.01 -0.11 -0.06 -0.04 1.64 1.44 2f0yB1 LEU 307 HG 0.13 0.17 0.06 -0.04 1.64 1.96 2f0yB1 LEU 307 HD13 0.17 -0.05 0.05 -0.04 0.93 1.05 2f0yB1 LEU 307 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 2f0yB1 LEU 308 H -0.16 0.37 -0.29 -0.55 8.37 7.74 2f0yB1 LEU 308 HA 0.05 -0.04 0.37 -0.75 4.35 3.97 2f0yB1 LEU 308 HB2 0.02 0.28 0.10 -0.04 1.64 2.00 2f0yB1 LEU 308 HB3 0.24 -0.17 -0.03 -0.04 1.64 1.65 2f0yB1 LEU 308 HG 0.12 -0.06 -0.07 -0.04 1.64 1.58 2f0yB1 LEU 308 HD13 -0.17 0.01 -0.02 -0.04 0.93 0.70 2f0yB1 LEU 308 HD23 0.50 -0.02 -0.30 -0.04 0.89 1.04 2f0yB1 PRO 309 HA -0.82 0.04 0.40 -0.51 4.44 3.55 2f0yB1 PRO 309 HB2 -0.41 0.07 0.04 -0.04 2.28 1.94 2f0yB1 PRO 309 HB3 -0.80 0.02 0.09 -0.04 2.02 1.29 2f0yB1 PRO 309 HG2 -0.76 0.07 0.10 -0.04 2.03 1.39 2f0yB1 PRO 309 HG3 -2.75 0.04 0.09 -0.04 2.03 -0.64 2f0yB1 PRO 309 HD2 -0.41 0.19 -0.20 -0.04 3.68 3.22 2f0yB1 PRO 309 HD3 -0.54 0.18 0.14 -0.04 3.65 3.40 2f0yB1 LEU 310 H -0.16 0.32 -0.57 -0.55 8.37 7.41 2f0yB1 LEU 310 HA -0.04 0.02 0.37 -0.75 4.35 3.95 2f0yB1 LEU 310 HB2 -0.09 0.20 0.14 -0.04 1.64 1.84 2f0yB1 LEU 310 HB3 -0.08 -0.08 -0.08 -0.04 1.64 1.36 2f0yB1 LEU 310 HG -0.12 0.18 -0.03 -0.04 1.64 1.64 2f0yB1 LEU 310 HD13 -0.33 -0.01 -0.13 -0.04 0.93 0.42 2f0yB1 LEU 310 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 2f0yB1 LEU 311 H 0.01 0.62 0.05 -0.55 8.37 8.50 2f0yB1 LEU 311 HA 0.04 -0.03 0.42 -0.75 4.35 4.03 2f0yB1 LEU 311 HB2 0.10 0.07 0.18 -0.04 1.64 1.95 2f0yB1 LEU 311 HB3 0.08 -0.06 -0.01 -0.04 1.64 1.62 2f0yB1 LEU 311 HG 0.02 0.13 0.03 -0.04 1.64 1.78 2f0yB1 LEU 311 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 2f0yB1 LEU 311 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2f0yB1 HIS 312 H 0.23 0.69 -0.02 -0.55 8.41 8.77 2f0yB1 HIS 312 HA 0.19 -0.06 0.29 -0.75 4.63 4.29 2f0yB1 HIS 312 HB2 0.39 -0.03 0.10 -0.04 3.26 3.68 2f0yB1 HIS 312 HB3 0.34 0.17 0.08 -0.04 3.20 3.75 2f0yB1 HIS 312 HD2 0.15 -0.04 -0.20 -0.04 6.97 6.83 2f0yB1 HIS 312 HE1 0.33 0.20 0.02 -0.04 7.75 8.26 2f0yB1 ARG 313 H 0.18 0.41 -0.61 -0.55 8.46 7.89 2f0yB1 ARG 313 HA 0.16 0.01 0.47 -0.75 4.34 4.23 2f0yB1 ARG 313 HB2 0.08 0.12 0.15 -0.04 1.90 2.21 2f0yB1 ARG 313 HB3 0.06 0.14 0.23 -0.04 1.80 2.19 2f0yB1 ARG 313 HG2 0.07 -0.06 0.03 -0.04 1.67 1.67 2f0yB1 ARG 313 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 2f0yB1 ARG 313 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 2f0yB1 ARG 313 HD3 0.06 -0.04 -0.19 -0.04 3.22 3.00 2f0yB1 ALA 314 H 0.07 0.52 0.16 -0.55 8.40 8.61 2f0yB1 ALA 314 HA 0.06 0.02 0.41 -0.75 4.34 4.07 2f0yB1 ALA 314 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 2f0yB1 LEU 315 H 0.07 0.77 -0.16 -0.55 8.37 8.50 2f0yB1 LEU 315 HA 0.03 0.02 0.46 -0.75 4.35 4.10 2f0yB1 LEU 315 HB2 0.01 0.15 -0.06 -0.04 1.64 1.70 2f0yB1 LEU 315 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 2f0yB1 LEU 315 HG 0.05 0.08 -0.16 -0.04 1.64 1.57 2f0yB1 LEU 315 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2f0yB1 LEU 315 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 2f0yB1 HIS 316 H 0.14 0.42 -0.45 -0.55 8.41 7.99 2f0yB1 HIS 316 HA -0.01 0.09 0.68 -0.75 4.63 4.64 2f0yB1 HIS 316 HB2 0.01 0.15 0.19 -0.04 3.26 3.57 2f0yB1 HIS 316 HB3 0.07 0.16 0.27 -0.04 3.20 3.66 2f0yB1 HIS 316 HD2 0.07 0.06 0.01 -0.04 6.97 7.06 2f0yB1 HIS 316 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.66 2f0yB1 ALA 317 H 0.13 0.49 0.03 -0.55 8.40 8.50 2f0yB1 ALA 317 HA 0.08 0.04 0.40 -0.75 4.34 4.11 2f0yB1 ALA 317 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 2f0yB1 GLN 318 H 0.01 0.05 -0.89 -0.55 8.47 7.09 2f0yB1 GLN 318 HA 0.00 0.14 0.76 -0.75 4.36 4.51 2f0yB1 GLN 318 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 2f0yB1 GLN 318 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 2f0yB1 GLN 318 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 2f0yB1 GLN 318 HG3 0.02 0.18 -0.06 -0.04 2.39 2.49 2f0yB1 GLN 318 HE21 0.01 -0.09 -0.02 -0.04 6.97 6.84 2f0yB1 GLN 318 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 2f0yB1 GLY 319 H -0.08 0.37 -0.32 -0.55 8.43 7.86 2f0yB1 GLY 319 HA2 -0.15 0.07 0.28 -0.51 4.01 3.71 2f0yB1 GLY 319 HA3 -0.06 0.08 0.63 -0.51 4.01 4.15 2f0yB1 ASP 320 H -0.04 0.41 0.07 -0.55 8.40 8.29 2f0yB1 ASP 320 HA -0.02 0.01 0.37 -0.75 4.63 4.24 2f0yB1 ASP 320 HB2 -0.01 0.18 0.20 -0.04 2.71 3.04 2f0yB1 ASP 320 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65 2f0yB1 PRO 321 HA -0.01 0.17 0.60 -0.51 4.44 4.68 2f0yB1 PRO 321 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 2f0yB1 PRO 321 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 2f0yB1 PRO 321 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.97 2f0yB1 PRO 321 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 2f0yB1 PRO 321 HD2 -0.01 -0.03 0.23 -0.04 3.68 3.83 2f0yB1 PRO 321 HD3 -0.02 0.31 0.22 -0.04 3.65 4.12 2f0yB1 ALA 322 H 0.00 0.06 -0.17 -0.55 8.40 7.74 2f0yB1 ALA 322 HA 0.01 0.21 0.69 -0.75 4.34 4.50 2f0yB1 ALA 322 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 2f0yB1 LEU 323 H 0.01 0.18 -0.42 -0.55 8.37 7.60 2f0yB1 LEU 323 HA 0.05 -0.06 0.40 -0.75 4.35 3.99 2f0yB1 LEU 323 HB2 0.03 0.08 0.02 -0.04 1.64 1.73 2f0yB1 LEU 323 HB3 -0.08 0.12 0.00 -0.04 1.64 1.64 2f0yB1 LEU 323 HG -0.04 -0.08 -0.07 -0.04 1.64 1.40 2f0yB1 LEU 323 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 2f0yB1 LEU 323 HD23 -0.13 -0.03 -0.03 -0.04 0.89 0.66 2f0yB1 SER 324 H 0.13 0.03 0.16 -0.55 8.46 8.23 2f0yB1 SER 324 HA -0.02 0.05 0.43 -0.75 4.49 4.20 2f0yB1 SER 324 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2f0yB1 SER 324 HB3 0.05 0.16 0.08 -0.04 3.93 4.18 2f0yB1 MET 325 H -0.16 0.05 0.17 -0.55 8.47 7.98 2f0yB1 MET 325 HA 0.05 0.36 0.95 -0.75 4.52 5.14 2f0yB1 MET 325 HB2 -0.08 -0.06 0.08 -0.04 2.15 2.05 2f0yB1 MET 325 HB3 -0.05 -0.02 0.03 -0.04 2.03 1.95 2f0yB1 MET 325 HG2 0.05 0.12 -0.12 -0.04 2.63 2.63 2f0yB1 MET 325 HG3 0.03 -0.06 -0.01 -0.04 2.56 2.49 2f0yB1 MET 325 HE3 0.33 0.04 -0.20 -0.04 2.10 2.23 2f0yB1 SER 326 H -0.57 -0.14 0.01 -0.55 8.46 7.22 2f0yB1 SER 326 HA -0.69 0.27 0.82 -0.75 4.49 4.14 2f0yB1 SER 326 HB2 -0.33 0.04 0.03 -0.04 3.95 3.65 2f0yB1 SER 326 HB3 -0.42 -0.03 -0.13 -0.04 3.93 3.31 2f0yB1 HIS 327 H -0.72 -0.09 -0.02 -0.55 8.41 7.04 2f0yB1 HIS 327 HA -0.60 0.33 1.01 -0.75 4.63 4.61 2f0yB1 HIS 327 HB2 -0.22 -0.09 -0.01 -0.04 3.26 2.91 2f0yB1 HIS 327 HB3 -0.20 0.11 0.08 -0.04 3.20 3.15 2f0yB1 HIS 327 HD2 -0.18 0.40 -0.19 -0.04 6.97 6.95 2f0yB1 HIS 327 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.59 2f0yB1 TRP 328 H -0.06 0.18 0.19 -0.55 7.97 7.73 2f0yB1 TRP 328 HA 0.19 0.13 0.65 -0.75 4.62 4.84 2f0yB1 TRP 328 HB2 -0.49 0.01 0.14 -0.04 3.23 2.85 2f0yB1 TRP 328 HB3 0.11 -0.05 -0.01 -0.04 3.23 3.24 2f0yB1 TRP 328 HD1 -0.01 0.05 0.02 -0.04 7.22 7.24 2f0yB1 TRP 328 HE1 0.08 0.62 0.27 -0.04 10.20 11.13 2f0yB1 TRP 328 HE3 0.09 -0.08 0.01 -0.04 7.59 7.57 2f0yB1 TRP 328 HZ2 -0.17 0.04 0.12 -0.04 7.44 7.39 2f0yB1 TRP 328 HZ3 -0.55 0.01 0.01 -0.04 7.13 6.56 2f0yB1 TRP 328 HH2 -0.40 -0.01 0.03 -0.04 7.19 6.77 2f0yB1 MET 329 H 0.51 0.14 0.08 -0.55 8.47 8.66 2f0yB1 MET 329 HA 0.19 0.09 0.27 -0.75 4.52 4.32 2f0yB1 MET 329 HB2 0.32 -0.02 0.16 -0.04 2.15 2.57 2f0yB1 MET 329 HB3 0.23 0.01 0.21 -0.04 2.03 2.44 2f0yB1 MET 329 HG2 0.15 0.02 0.05 -0.04 2.63 2.80 2f0yB1 MET 329 HG3 0.19 -0.00 0.02 -0.04 2.56 2.72 2f0yB1 MET 329 HE3 0.17 -0.01 -0.00 -0.04 2.10 2.22 2f0yB1 PHE 330 H 0.02 0.87 -0.26 -0.55 8.34 8.41 2f0yB1 PHE 330 HA 0.12 0.12 0.61 -0.75 4.62 4.71 2f0yB1 PHE 330 HB2 0.27 0.01 0.03 -0.04 3.15 3.42 2f0yB1 PHE 330 HB3 0.21 0.02 -0.31 -0.04 3.06 2.93 2f0yB1 PHE 330 HD2 0.17 -0.00 -0.36 -0.04 7.28 7.05 2f0yB1 PHE 330 HE2 -0.00 0.05 -0.09 -0.04 7.38 7.29 2f0yB1 PHE 330 HZ 0.08 0.08 -0.15 -0.04 7.32 7.29 2f0yB1 HIS 331 H 0.33 0.20 0.09 -0.55 8.41 8.49 2f0yB1 HIS 331 HA -0.13 0.06 0.55 -0.75 4.63 4.36 2f0yB1 HIS 331 HB2 -0.08 0.10 0.17 -0.04 3.26 3.41 2f0yB1 HIS 331 HB3 -0.07 -0.00 0.22 -0.04 3.20 3.31 2f0yB1 HIS 331 HD2 -0.25 0.07 0.02 -0.04 6.97 6.77 2f0yB1 HIS 331 HE1 -0.29 0.01 0.02 -0.04 7.75 7.44 2f0yB1 GLN 332 H -0.36 0.30 0.38 -0.55 8.47 8.24 2f0yB1 GLN 332 HA 0.07 0.08 0.49 -0.75 4.36 4.24 2f0yB1 GLN 332 HB2 -0.22 -0.06 0.15 -0.04 2.15 1.98 2f0yB1 GLN 332 HB3 -0.09 0.39 0.27 -0.04 2.02 2.56 2f0yB1 GLN 332 HG2 -0.80 -0.00 0.13 -0.04 2.40 1.69 2f0yB1 GLN 332 HG3 -0.47 0.01 0.32 -0.04 2.39 2.20 2f0yB1 GLN 332 HE21 -0.17 0.15 0.08 -0.04 6.97 6.99 2f0yB1 GLN 332 HE22 -0.34 -0.08 0.10 -0.04 7.69 7.32 2f0yB1 GLN 333 H -0.10 0.08 -0.01 -0.55 8.47 7.90 2f0yB1 GLN 333 HA 0.02 0.14 0.49 -0.75 4.36 4.26 2f0yB1 GLN 333 HB2 -0.05 0.07 0.12 -0.04 2.15 2.26 2f0yB1 GLN 333 HB3 0.11 -0.03 0.12 -0.04 2.02 2.17 2f0yB1 GLN 333 HG2 0.05 -0.07 -0.11 -0.04 2.40 2.23 2f0yB1 GLN 333 HG3 0.02 0.04 0.08 -0.04 2.39 2.49 2f0yB1 GLN 333 HE21 0.06 0.17 0.11 -0.04 6.97 7.27 2f0yB1 GLN 333 HE22 0.03 -0.00 0.10 -0.04 7.69 7.77 2f0yB1 ALA 334 H 0.47 0.07 -0.23 -0.55 8.40 8.17 2f0yB1 ALA 334 HA -0.11 0.01 0.37 -0.75 4.34 3.86 2f0yB1 ALA 334 HB3 -0.53 0.05 0.07 -0.04 1.41 0.95 2f0yB1 LEU 335 H 0.22 0.36 -0.22 -0.55 8.37 8.18 2f0yB1 LEU 335 HA 0.19 0.08 0.30 -0.75 4.35 4.16 2f0yB1 LEU 335 HB2 0.40 0.09 0.10 -0.04 1.64 2.19 2f0yB1 LEU 335 HB3 0.34 0.08 0.13 -0.04 1.64 2.14 2f0yB1 LEU 335 HG 0.17 -0.03 -0.19 -0.04 1.64 1.55 2f0yB1 LEU 335 HD13 0.24 -0.03 0.02 -0.04 0.93 1.11 2f0yB1 LEU 335 HD23 0.05 0.03 -0.01 -0.04 0.89 0.91 2f0yB1 GLN 336 H 0.15 0.49 -0.14 -0.55 8.47 8.42 2f0yB1 GLN 336 HA 0.09 -0.00 0.31 -0.75 4.36 4.00 2f0yB1 GLN 336 HB2 0.06 0.12 0.21 -0.04 2.15 2.49 2f0yB1 GLN 336 HB3 0.04 -0.07 -0.05 -0.04 2.02 1.90 2f0yB1 GLN 336 HG2 0.05 -0.04 0.00 -0.04 2.40 2.37 2f0yB1 GLN 336 HG3 0.09 0.06 0.05 -0.04 2.39 2.55 2f0yB1 GLN 336 HE21 0.01 0.23 -0.24 -0.04 6.97 6.93 2f0yB1 GLN 336 HE22 0.05 -0.08 -0.81 -0.04 7.69 6.80 2f0yB1 GLU 337 H 0.04 0.61 -0.22 -0.55 8.60 8.49 2f0yB1 GLU 337 HA -0.03 -0.03 0.40 -0.75 4.29 3.88 2f0yB1 GLU 337 HB2 -0.06 0.11 0.15 -0.04 2.09 2.25 2f0yB1 GLU 337 HB3 -0.17 -0.03 0.03 -0.04 1.99 1.79 2f0yB1 GLU 337 HG2 -0.06 -0.03 0.05 -0.04 2.34 2.26 2f0yB1 GLU 337 HG3 -0.02 0.22 0.08 -0.04 2.34 2.59 2f0yB1 TYR 338 H 0.17 0.53 -0.31 -0.55 8.29 8.13 2f0yB1 TYR 338 HA 0.09 0.06 0.53 -0.75 4.56 4.49 2f0yB1 TYR 338 HB2 0.06 0.12 0.07 -0.04 3.06 3.27 2f0yB1 TYR 338 HB3 0.06 0.12 0.10 -0.04 2.98 3.22 2f0yB1 TYR 338 HD2 0.07 0.20 -0.09 -0.04 7.15 7.29 2f0yB1 TYR 338 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.72 2f0yB1 ILE 339 H 0.13 0.58 -0.03 -0.55 8.25 8.37 2f0yB1 ILE 339 HA -0.06 0.00 0.47 -0.75 4.18 3.84 2f0yB1 ILE 339 HB 0.06 0.09 0.09 -0.04 1.89 2.09 2f0yB1 ILE 339 HG12 0.14 -0.06 0.03 -0.04 1.49 1.56 2f0yB1 ILE 339 HG13 0.20 0.09 -0.01 -0.04 1.21 1.45 2f0yB1 ILE 339 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 2f0yB1 ILE 339 HD13 0.07 0.05 0.01 -0.04 0.88 0.97 2f0yB1 LEU 340 H 0.00 0.74 -0.05 -0.55 8.37 8.51 2f0yB1 LEU 340 HA 0.02 0.04 0.43 -0.75 4.35 4.09 2f0yB1 LEU 340 HB2 0.00 0.02 0.02 -0.04 1.64 1.65 2f0yB1 LEU 340 HB3 0.04 -0.07 -0.10 -0.04 1.64 1.47 2f0yB1 LEU 340 HG 0.03 0.15 -0.01 -0.04 1.64 1.77 2f0yB1 LEU 340 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.64 2f0yB1 LEU 340 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.66 2f0yB1 MET 341 H -0.09 0.45 -0.14 -0.55 8.47 8.14 2f0yB1 MET 341 HA -0.07 0.15 0.79 -0.75 4.52 4.64 2f0yB1 MET 341 HB2 -0.17 0.24 0.18 -0.04 2.15 2.35 2f0yB1 MET 341 HB3 -0.46 0.00 -0.06 -0.04 2.03 1.47 2f0yB1 MET 341 HG2 -1.05 0.03 0.02 -0.04 2.63 1.58 2f0yB1 MET 341 HG3 -0.19 -0.11 -0.04 -0.04 2.56 2.19 2f0yB1 MET 341 HE3 -0.19 -0.04 0.02 -0.04 2.10 1.85 2f0yB1 CYS 342 H -0.25 0.38 -0.05 -0.55 8.50 8.04 2f0yB1 CYS 342 HA -0.15 0.25 1.04 -0.75 4.58 4.96 2f0yB1 CYS 342 HB2 -0.96 0.13 0.09 -0.04 2.97 2.20 2f0yB1 CYS 342 HB3 -0.32 -0.12 0.14 -0.04 2.97 2.62 2f0yB1 CYS 343 H -0.17 0.32 -0.10 -0.55 8.50 8.00 2f0yB1 CYS 343 HA -0.13 0.18 0.95 -0.75 4.58 4.83 2f0yB1 CYS 343 HB2 -0.08 0.18 0.18 -0.04 2.97 3.20 2f0yB1 CYS 343 HB3 -0.05 -0.16 0.18 -0.04 2.97 2.89 2f0yB1 GLN 344 H -0.03 0.19 -0.16 -0.55 8.47 7.93 2f0yB1 GLN 344 HA 0.06 0.12 0.86 -0.75 4.36 4.64 2f0yB1 GLN 344 HB2 0.04 0.08 0.03 -0.04 2.15 2.26 2f0yB1 GLN 344 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 2f0yB1 GLN 344 HG2 0.16 -0.06 -0.11 -0.04 2.40 2.35 2f0yB1 GLN 344 HG3 0.06 0.18 0.01 -0.04 2.39 2.60 2f0yB1 GLN 344 HE21 0.06 0.25 0.42 -0.04 6.97 7.65 2f0yB1 GLN 344 HE22 0.06 0.24 0.15 -0.04 7.69 8.10 2f0yB1 CYS 345 H 0.05 0.65 0.19 -0.55 8.50 8.84 2f0yB1 CYS 345 HA -0.05 0.17 0.74 -0.75 4.58 4.69 2f0yB1 CYS 345 HB2 -0.10 -0.08 -0.15 -0.04 2.97 2.60 2f0yB1 CYS 345 HB3 -0.13 0.29 -0.20 -0.04 2.97 2.89 2f0yB1 PRO 346 HA -0.06 0.11 0.44 -0.51 4.44 4.42 2f0yB1 PRO 346 HB2 -0.04 -0.05 0.11 -0.04 2.28 2.26 2f0yB1 PRO 346 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 2f0yB1 PRO 346 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 2f0yB1 PRO 346 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 2f0yB1 PRO 346 HD2 -0.05 0.03 0.21 -0.04 3.68 3.83 2f0yB1 PRO 346 HD3 -0.03 0.31 0.22 -0.04 3.65 4.11 2f0yB1 ALA 347 H -0.07 0.11 -0.08 -0.55 8.40 7.82 2f0yB1 ALA 347 HA -0.04 0.06 0.39 -0.75 4.34 4.00 2f0yB1 ALA 347 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.38 2f0yB1 GLY 348 H -0.11 0.12 -1.03 -0.55 8.43 6.86 2f0yB1 GLY 348 HA2 -0.11 0.02 0.12 -0.51 4.01 3.54 2f0yB1 GLY 348 HA3 -0.00 0.31 0.70 -0.51 4.01 4.51 2f0yB1 GLY 349 H 0.94 0.08 0.06 -0.55 8.43 8.97 2f0yB1 GLY 349 HA2 0.02 -0.00 0.37 -0.51 4.01 3.88 2f0yB1 GLY 349 HA3 -0.53 0.11 0.58 -0.51 4.01 3.67 2f0yB1 LEU 350 H -0.09 0.08 0.15 -0.55 8.37 7.96 2f0yB1 LEU 350 HA -0.03 0.41 1.02 -0.75 4.35 4.99 2f0yB1 LEU 350 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.45 2f0yB1 LEU 350 HB3 -0.06 0.09 0.03 -0.04 1.64 1.66 2f0yB1 LEU 350 HG -0.11 0.02 -0.37 -0.04 1.64 1.15 2f0yB1 LEU 350 HD13 -0.48 -0.03 -0.05 -0.04 0.93 0.33 2f0yB1 LEU 350 HD23 -0.05 0.02 -0.20 -0.04 0.89 0.62 2f0yB1 LEU 351 H -0.06 0.67 0.23 -0.55 8.37 8.67 2f0yB1 LEU 351 HA -0.08 0.04 0.82 -0.75 4.35 4.38 2f0yB1 LEU 351 HB2 -0.14 -0.07 -0.11 -0.04 1.64 1.28 2f0yB1 LEU 351 HB3 -0.11 -0.02 -0.33 -0.04 1.64 1.14 2f0yB1 LEU 351 HG -0.07 0.05 -0.34 -0.04 1.64 1.23 2f0yB1 LEU 351 HD13 -0.08 0.02 -0.32 -0.04 0.93 0.51 2f0yB1 LEU 351 HD23 -0.08 0.05 -0.20 -0.04 0.89 0.62 2f0yB1 ASP 352 H -0.43 0.15 0.06 -0.55 8.40 7.63 2f0yB1 ASP 352 HA -0.24 -0.25 0.55 -0.75 4.63 3.94 2f0yB1 ASP 352 HB2 -0.77 -0.03 0.14 -0.04 2.71 2.01 2f0yB1 ASP 352 HB3 -0.26 0.03 0.20 -0.04 2.70 2.63 2f0yB1 LYS 353 H -0.09 0.22 0.10 -0.55 8.42 8.09 2f0yB1 LYS 353 HA 0.04 0.24 0.56 -0.75 4.32 4.41 2f0yB1 LYS 353 HB2 0.06 0.09 0.07 -0.04 1.87 2.05 2f0yB1 LYS 353 HB3 0.10 0.06 -0.17 -0.04 1.79 1.75 2f0yB1 LYS 353 HG2 -0.01 -0.21 -0.08 -0.04 1.46 1.11 2f0yB1 LYS 353 HG3 -0.01 0.14 -0.29 -0.04 1.46 1.26 2f0yB1 LYS 353 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.54 2f0yB1 LYS 353 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 2f0yB1 LYS 353 HE2 0.04 -0.14 -0.02 -0.04 2.99 2.84 2f0yB1 LYS 353 HE3 0.07 0.11 -0.02 -0.04 2.99 3.12 2f0yB1 PRO 354 HA -0.05 0.04 0.49 -0.51 4.44 4.41 2f0yB1 PRO 354 HB2 -0.03 -0.04 0.08 -0.04 2.28 2.24 2f0yB1 PRO 354 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 2f0yB1 PRO 354 HG2 -0.09 0.03 0.08 -0.04 2.03 2.00 2f0yB1 PRO 354 HG3 -0.10 0.30 0.17 -0.04 2.03 2.36 2f0yB1 PRO 354 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 2f0yB1 PRO 354 HD3 -0.08 0.19 0.16 -0.04 3.65 3.87 2f0yB1 GLY 355 H -0.04 0.18 0.20 -0.55 8.43 8.23 2f0yB1 GLY 355 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 2f0yB1 GLY 355 HA3 -0.02 0.15 0.71 -0.51 4.01 4.34 2f0yB1 LYS 356 H -0.05 0.34 0.02 -0.55 8.42 8.17 2f0yB1 LYS 356 HA -0.04 0.13 0.81 -0.75 4.32 4.46 2f0yB1 LYS 356 HB2 -0.10 0.01 0.10 -0.04 1.87 1.83 2f0yB1 LYS 356 HB3 -0.10 -0.03 0.06 -0.04 1.79 1.69 2f0yB1 LYS 356 HG2 -0.04 0.13 -0.29 -0.04 1.46 1.22 2f0yB1 LYS 356 HG3 -0.08 -0.17 0.00 -0.04 1.46 1.18 2f0yB1 LYS 356 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 2f0yB1 LYS 356 HD3 -0.03 0.09 -0.03 -0.04 1.68 1.67 2f0yB1 LYS 356 HE2 -0.01 0.07 -0.10 -0.04 2.99 2.91 2f0yB1 LYS 356 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2f0yB1 SER 357 H -0.04 0.11 0.14 -0.55 8.46 8.12 2f0yB1 SER 357 HA -0.05 0.11 0.66 -0.75 4.49 4.46 2f0yB1 SER 357 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 2f0yB1 SER 357 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 2f0yB1 ARG 358 H -0.08 0.12 0.10 -0.55 8.46 8.05 2f0yB1 ARG 358 HA -0.08 0.05 0.23 -0.75 4.34 3.79 2f0yB1 ARG 358 HB2 -0.34 0.01 -0.05 -0.04 1.90 1.48 2f0yB1 ARG 358 HB3 -0.20 0.06 0.01 -0.04 1.80 1.62 2f0yB1 ARG 358 HG2 -0.11 -0.10 0.03 -0.04 1.67 1.45 2f0yB1 ARG 358 HG3 -0.11 -0.06 -0.27 -0.04 1.67 1.18 2f0yB1 ARG 358 HD2 -1.20 0.12 -0.12 -0.04 3.22 1.98 2f0yB1 ARG 358 HD3 -0.33 0.01 -0.04 -0.04 3.22 2.81 2f0yB1 ASP 359 H 0.01 0.40 0.25 -0.55 8.40 8.51 2f0yB1 ASP 359 HA 0.08 0.15 0.52 -0.75 4.63 4.62 2f0yB1 ASP 359 HB2 0.14 -0.05 0.13 -0.04 2.71 2.90 2f0yB1 ASP 359 HB3 0.07 0.26 -0.12 -0.04 2.70 2.87 2f0yB1 PHE 360 H 0.20 0.24 0.12 -0.55 8.34 8.35 2f0yB1 PHE 360 HA 0.12 0.12 0.43 -0.75 4.62 4.54 2f0yB1 PHE 360 HB2 0.31 -0.01 0.06 -0.04 3.15 3.48 2f0yB1 PHE 360 HB3 0.16 0.08 -0.01 -0.04 3.06 3.25 2f0yB1 PHE 360 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 2f0yB1 PHE 360 HE2 -0.69 0.06 -0.09 -0.04 7.38 6.62 2f0yB1 PHE 360 HZ -0.59 0.07 0.04 -0.04 7.32 6.80 2f0yB1 TYR 361 H -0.03 0.10 -0.19 -0.55 8.29 7.62 2f0yB1 TYR 361 HA -1.25 0.17 0.52 -0.75 4.56 3.25 2f0yB1 TYR 361 HB2 -2.36 0.08 0.04 -0.04 3.06 0.78 2f0yB1 TYR 361 HB3 -0.68 -0.04 0.07 -0.04 2.98 2.29 2f0yB1 TYR 361 HD2 -0.87 0.01 -0.09 -0.04 7.15 6.16 2f0yB1 TYR 361 HE2 -0.31 0.00 -0.08 -0.04 6.85 6.42 2f0yB1 HIS 362 H -0.02 0.15 -0.12 -0.55 8.41 7.87 2f0yB1 HIS 362 HA -0.32 0.00 0.33 -0.75 4.63 3.89 2f0yB1 HIS 362 HB2 -0.04 0.14 0.08 -0.04 3.26 3.40 2f0yB1 HIS 362 HB3 -0.07 0.06 -0.28 -0.04 3.20 2.87 2f0yB1 HIS 362 HD2 -0.06 -0.15 -0.07 -0.04 6.97 6.65 2f0yB1 HIS 362 HE1 0.04 0.07 -0.01 -0.04 7.75 7.80 2f0yB1 THR 363 H -0.06 0.14 -0.55 -0.55 8.28 7.26 2f0yB1 THR 363 HA -0.09 0.01 0.49 -0.75 4.39 4.04 2f0yB1 THR 363 HB 0.05 0.20 0.13 -0.04 4.32 4.66 2f0yB1 THR 363 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.15 2f0yB1 CYS 364 H -0.22 0.47 -0.07 -0.55 8.50 8.13 2f0yB1 CYS 364 HA -0.25 0.10 0.41 -0.75 4.58 4.09 2f0yB1 CYS 364 HB2 -0.16 0.15 0.24 -0.04 2.97 3.16 2f0yB1 CYS 364 HB3 -0.66 -0.01 0.27 -0.04 2.97 2.53 2f0yB1 TYR 365 H -0.53 0.51 -0.10 -0.55 8.29 7.61 2f0yB1 TYR 365 HA -0.39 0.13 0.59 -0.75 4.56 4.14 2f0yB1 TYR 365 HB2 -0.66 -0.04 0.09 -0.04 3.06 2.41 2f0yB1 TYR 365 HB3 -0.49 0.03 0.16 -0.04 2.98 2.63 2f0yB1 TYR 365 HD2 -1.29 0.03 -0.01 -0.04 7.15 5.83 2f0yB1 TYR 365 HE2 -0.47 0.02 -0.07 -0.04 6.85 6.28 2f0yB1 CYS 366 H -0.15 0.37 -0.45 -0.55 8.50 7.73 2f0yB1 CYS 366 HA -0.00 0.11 0.47 -0.75 4.58 4.41 2f0yB1 CYS 366 HB2 -0.08 0.16 0.20 -0.04 2.97 3.20 2f0yB1 CYS 366 HB3 -0.04 -0.02 -0.07 -0.04 2.97 2.79 2f0yB1 LEU 367 H -0.15 0.51 -0.17 -0.55 8.37 8.01 2f0yB1 LEU 367 HA -0.08 0.04 0.38 -0.75 4.35 3.94 2f0yB1 LEU 367 HB2 -0.18 0.14 0.13 -0.04 1.64 1.69 2f0yB1 LEU 367 HB3 -0.14 0.00 -0.03 -0.04 1.64 1.43 2f0yB1 LEU 367 HG -0.19 -0.00 0.05 -0.04 1.64 1.46 2f0yB1 LEU 367 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.71 2f0yB1 LEU 367 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.64 2f0yB1 SER 368 H -0.18 0.42 -0.23 -0.55 8.46 7.92 2f0yB1 SER 368 HA -0.03 0.08 0.33 -0.75 4.49 4.11 2f0yB1 SER 368 HB2 -0.25 -0.09 0.07 -0.04 3.95 3.64 2f0yB1 SER 368 HB3 -0.22 -0.05 -0.08 -0.04 3.93 3.53 2f0yB1 GLY 369 H -0.00 0.43 -0.50 -0.55 8.43 7.82 2f0yB1 GLY 369 HA2 0.07 0.09 0.20 -0.51 4.01 3.86 2f0yB1 GLY 369 HA3 0.03 -0.02 0.10 -0.51 4.01 3.61 2f0yB1 LEU 370 H 0.02 0.58 -0.11 -0.55 8.37 8.31 2f0yB1 LEU 370 HA 0.06 -0.07 0.29 -0.75 4.35 3.88 2f0yB1 LEU 370 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 2f0yB1 LEU 370 HB3 -0.02 0.14 0.09 -0.04 1.64 1.80 2f0yB1 LEU 370 HG -0.00 0.03 -0.18 -0.04 1.64 1.44 2f0yB1 LEU 370 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.86 2f0yB1 LEU 370 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2f0yB1 SER 371 H -0.02 0.56 -0.27 -0.55 8.46 8.18 2f0yB1 SER 371 HA -0.21 -0.02 0.30 -0.75 4.49 3.81 2f0yB1 SER 371 HB2 -0.04 0.03 0.02 -0.04 3.95 3.92 2f0yB1 SER 371 HB3 0.02 0.09 0.06 -0.04 3.93 4.06 2f0yB1 ILE 372 H 0.07 0.53 -0.20 -0.55 8.25 8.09 2f0yB1 ILE 372 HA 0.18 0.03 0.53 -0.75 4.18 4.16 2f0yB1 ILE 372 HB 0.07 0.16 0.15 -0.04 1.89 2.23 2f0yB1 ILE 372 HG12 0.15 0.15 0.05 -0.04 1.49 1.80 2f0yB1 ILE 372 HG13 0.07 -0.11 -0.02 -0.04 1.21 1.11 2f0yB1 ILE 372 HG23 -0.12 -0.03 -0.07 -0.04 0.93 0.67 2f0yB1 ILE 372 HD13 0.07 -0.02 0.03 -0.04 0.88 0.92 2f0yB1 ALA 373 H 0.14 0.49 -0.08 -0.55 8.40 8.40 2f0yB1 ALA 373 HA 0.35 -0.06 0.44 -0.75 4.34 4.31 2f0yB1 ALA 373 HB3 0.20 0.01 0.14 -0.04 1.41 1.72 2f0yB1 GLN 374 H -0.02 0.30 -0.45 -0.55 8.47 7.76 2f0yB1 GLN 374 HA 0.02 0.19 1.04 -0.75 4.36 4.85 2f0yB1 GLN 374 HB2 -0.43 0.04 0.12 -0.04 2.15 1.84 2f0yB1 GLN 374 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 2f0yB1 GLN 374 HG2 -0.00 -0.07 -0.03 -0.04 2.40 2.26 2f0yB1 GLN 374 HG3 -0.04 0.26 -0.05 -0.04 2.39 2.52 2f0yB1 GLN 374 HE21 0.02 0.09 -0.36 -0.04 6.97 6.68 2f0yB1 GLN 374 HE22 0.02 -0.13 -0.10 -0.04 7.69 7.43 2f0yB1 HIS 375 H 0.05 0.43 0.10 -0.55 8.41 8.44 2f0yB1 HIS 375 HA 0.05 0.11 1.08 -0.75 4.63 5.11 2f0yB1 HIS 375 HB2 0.17 -0.01 0.12 -0.04 3.26 3.51 2f0yB1 HIS 375 HB3 0.09 -0.04 -0.03 -0.04 3.20 3.17 2f0yB1 HIS 375 HD2 0.08 -0.19 -0.05 -0.04 6.97 6.76 2f0yB1 HIS 375 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.64 2f0yB1 PHE 376 H 0.09 0.19 0.12 -0.55 8.34 8.19 2f0yB1 PHE 376 HA -0.64 0.13 0.98 -0.75 4.62 4.35 2f0yB1 PHE 376 HB2 -0.67 -0.02 -0.01 -0.04 3.15 2.42 2f0yB1 PHE 376 HB3 -0.32 -0.01 0.20 -0.04 3.06 2.89 2f0yB1 PHE 376 HD2 -1.25 -0.15 -0.42 -0.04 7.28 5.42 2f0yB1 PHE 376 HE2 -0.58 0.01 -0.26 -0.04 7.38 6.51 2f0yB1 PHE 376 HZ -0.22 0.02 -0.13 -0.04 7.32 6.95 2f0yB1 GLY 377 H -1.38 0.16 0.16 -0.55 8.43 6.83 2f0yB1 GLY 377 HA2 -0.31 0.31 0.88 -0.51 4.01 4.38 2f0yB1 GLY 377 HA3 -0.24 -0.08 0.27 -0.51 4.01 3.45 2f0yB1 SER 378 H -0.19 0.17 -0.02 -0.55 8.46 7.87 2f0yB1 SER 378 HA -0.18 -0.05 0.30 -0.75 4.49 3.80 2f0yB1 SER 378 HB2 -0.37 0.39 0.55 -0.04 3.95 4.48 2f0yB1 SER 378 HB3 0.07 0.02 0.02 -0.04 3.93 4.00 2f0yB1 GLY 379 H -0.09 0.08 0.13 -0.55 8.43 8.01 2f0yB1 GLY 379 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2f0yB1 GLY 379 HA3 -0.00 0.04 0.46 -0.51 4.01 4.00 2f0yB1 ALA 380 H 0.02 0.09 0.19 -0.55 8.40 8.16 2f0yB1 ALA 380 HA 0.01 0.05 0.33 -0.75 4.34 3.98 2f0yB1 ALA 380 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 2f0yB1 MET 381 H 0.04 0.22 -0.27 -0.55 8.47 7.91 2f0yB1 MET 381 HA 0.05 -0.06 0.38 -0.75 4.52 4.14 2f0yB1 MET 381 HB2 0.19 0.08 0.08 -0.04 2.15 2.46 2f0yB1 MET 381 HB3 0.16 0.23 0.04 -0.04 2.03 2.41 2f0yB1 MET 381 HG2 0.08 -0.02 0.10 -0.04 2.63 2.75 2f0yB1 MET 381 HG3 0.11 -0.01 0.06 -0.04 2.56 2.67 2f0yB1 MET 381 HE3 0.03 -0.01 -0.12 -0.04 2.10 1.96 2f0yB1 LEU 382 H 0.06 0.17 0.23 -0.55 8.37 8.28 2f0yB1 LEU 382 HA 0.10 0.41 0.93 -0.75 4.35 5.04 2f0yB1 LEU 382 HB2 0.02 -0.05 0.19 -0.04 1.64 1.76 2f0yB1 LEU 382 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 2f0yB1 LEU 382 HG -0.01 0.08 -0.41 -0.04 1.64 1.26 2f0yB1 LEU 382 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 2f0yB1 LEU 382 HD23 -0.04 0.05 0.11 -0.04 0.89 0.97 2f0yB1 HIS 383 H 0.20 0.34 0.12 -0.55 8.41 8.52 2f0yB1 HIS 383 HA -0.01 0.09 0.91 -0.75 4.63 4.86 2f0yB1 HIS 383 HB2 -0.10 -0.01 -0.02 -0.04 3.26 3.09 2f0yB1 HIS 383 HB3 -0.19 0.05 0.17 -0.04 3.20 3.19 2f0yB1 HIS 383 HD2 -0.03 -0.02 0.08 -0.04 6.97 6.96 2f0yB1 HIS 383 HE1 0.17 -0.09 -0.11 -0.04 7.75 7.68 2f0yB1 ASP 384 H -0.08 0.12 0.16 -0.55 8.40 8.05 2f0yB1 ASP 384 HA -0.10 0.33 1.17 -0.75 4.63 5.27 2f0yB1 ASP 384 HB2 -0.01 -0.09 0.11 -0.04 2.71 2.68 2f0yB1 ASP 384 HB3 0.11 0.13 -0.02 -0.04 2.70 2.87 2f0yB1 VAL 385 H -0.07 0.70 0.42 -0.55 8.24 8.74 2f0yB1 VAL 385 HA -0.07 0.05 0.83 -0.75 4.13 4.19 2f0yB1 VAL 385 HB -0.08 0.22 0.24 -0.04 2.12 2.46 2f0yB1 VAL 385 HG13 -0.05 -0.07 -0.05 -0.04 0.97 0.76 2f0yB1 VAL 385 HG23 -0.18 -0.00 -0.04 -0.04 0.95 0.68 2f0yB1 VAL 386 H 0.01 0.14 0.01 -0.55 8.24 7.85 2f0yB1 VAL 386 HA 0.02 0.14 0.75 -0.75 4.13 4.28 2f0yB1 VAL 386 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 2f0yB1 VAL 386 HG13 0.03 0.05 -0.13 -0.04 0.97 0.88 2f0yB1 VAL 386 HG23 0.07 -0.00 -0.31 -0.04 0.95 0.66 2f0yB1 LEU 387 H 0.01 0.08 -0.04 -0.55 8.37 7.88 2f0yB1 LEU 387 HA 0.01 0.04 0.40 -0.75 4.35 4.05 2f0yB1 LEU 387 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 2f0yB1 LEU 387 HB3 0.02 0.02 -0.07 -0.04 1.64 1.56 2f0yB1 LEU 387 HG 0.01 -0.09 0.13 -0.04 1.64 1.65 2f0yB1 LEU 387 HD13 0.01 0.00 0.07 -0.04 0.93 0.96 2f0yB1 LEU 387 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 2f0yB1 GLY 388 H 0.02 -0.02 0.17 -0.55 8.43 8.05 2f0yB1 GLY 388 HA2 0.02 -0.22 0.42 -0.51 4.01 3.72 2f0yB1 GLY 388 HA3 0.02 0.20 0.53 -0.51 4.01 4.25 2f0yB1 VAL 389 H 0.02 0.33 0.26 -0.55 8.24 8.29 2f0yB1 VAL 389 HA 0.01 0.14 0.55 -0.75 4.13 4.08 2f0yB1 VAL 389 HB 0.01 0.02 0.18 -0.04 2.12 2.28 2f0yB1 VAL 389 HG13 0.01 0.07 -0.02 -0.04 0.97 0.99 2f0yB1 VAL 389 HG23 0.01 -0.22 -0.00 -0.04 0.95 0.70 2f0yB1 PRO 390 HA 0.02 0.21 0.54 -0.51 4.44 4.70 2f0yB1 PRO 390 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 2f0yB1 PRO 390 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2f0yB1 PRO 390 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2f0yB1 PRO 390 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2f0yB1 PRO 390 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 2f0yB1 PRO 390 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 2f0yB1 GLU 391 H 0.01 0.06 -0.10 -0.55 8.60 8.03 2f0yB1 GLU 391 HA 0.01 0.16 0.49 -0.75 4.29 4.20 2f0yB1 GLU 391 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 2f0yB1 GLU 391 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2f0yB1 GLU 391 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.33 2f0yB1 GLU 391 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 2f0yB1 ASN 392 H 0.02 0.12 -0.42 -0.55 8.53 7.70 2f0yB1 ASN 392 HA 0.03 -0.02 0.37 -0.75 4.76 4.39 2f0yB1 ASN 392 HB2 0.03 0.34 -0.06 -0.04 2.88 3.15 2f0yB1 ASN 392 HB3 0.03 -0.06 -0.03 -0.04 2.79 2.69 2f0yB1 ASN 392 HD21 0.03 0.45 0.27 -0.04 7.03 7.73 2f0yB1 ASN 392 HD22 0.03 0.27 -0.00 -0.04 7.74 8.00 2f0yB1 ALA 393 H 0.04 0.20 -0.60 -0.55 8.40 7.50 2f0yB1 ALA 393 HA 0.06 -0.05 0.32 -0.75 4.34 3.92 2f0yB1 ALA 393 HB3 0.09 0.00 0.05 -0.04 1.41 1.51 2f0yB1 LEU 394 H 0.04 0.04 0.15 -0.55 8.37 8.06 2f0yB1 LEU 394 HA 0.04 0.26 0.87 -0.75 4.35 4.77 2f0yB1 LEU 394 HB2 -0.04 -0.10 0.01 -0.04 1.64 1.47 2f0yB1 LEU 394 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 2f0yB1 LEU 394 HG 0.00 0.21 -0.17 -0.04 1.64 1.65 2f0yB1 LEU 394 HD13 -0.04 -0.06 -0.05 -0.04 0.93 0.74 2f0yB1 LEU 394 HD23 -0.01 -0.03 -0.22 -0.04 0.89 0.60 2f0yB1 GLN 395 H 0.03 0.54 0.30 -0.55 8.47 8.80 2f0yB1 GLN 395 HA 0.13 0.07 0.60 -0.75 4.36 4.40 2f0yB1 GLN 395 HB2 0.02 -0.07 0.15 -0.04 2.15 2.20 2f0yB1 GLN 395 HB3 0.06 -0.07 0.06 -0.04 2.02 2.03 2f0yB1 GLN 395 HG2 0.02 0.18 0.12 -0.04 2.40 2.68 2f0yB1 GLN 395 HG3 0.02 0.01 0.10 -0.04 2.39 2.47 2f0yB1 GLN 395 HE21 0.03 -0.06 -0.07 -0.04 6.97 6.82 2f0yB1 GLN 395 HE22 0.04 0.08 -0.14 -0.04 7.69 7.63 2f0yB1 PRO 396 HA 0.31 0.12 0.34 -0.51 4.44 4.70 2f0yB1 PRO 396 HB2 0.18 -0.02 -0.02 -0.04 2.28 2.38 2f0yB1 PRO 396 HB3 0.26 0.08 0.08 -0.04 2.02 2.40 2f0yB1 PRO 396 HG2 0.11 -0.10 0.01 -0.04 2.03 2.01 2f0yB1 PRO 396 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 2f0yB1 PRO 396 HD2 0.08 0.05 0.22 -0.04 3.68 3.99 2f0yB1 PRO 396 HD3 0.07 0.20 0.21 -0.04 3.65 4.09 2f0yB1 THR 397 H 0.19 0.31 0.11 -0.55 8.28 8.34 2f0yB1 THR 397 HA 0.22 0.08 0.52 -0.75 4.39 4.46 2f0yB1 THR 397 HB 0.20 0.13 -0.27 -0.04 4.32 4.34 2f0yB1 THR 397 HG23 0.19 -0.01 -0.13 -0.04 1.22 1.23 2f0yB1 HIS 398 H 0.32 0.68 0.07 -0.55 8.41 8.94 2f0yB1 HIS 398 HA 0.18 0.17 0.55 -0.75 4.63 4.77 2f0yB1 HIS 398 HB2 0.17 0.05 0.03 -0.04 3.26 3.48 2f0yB1 HIS 398 HB3 0.28 -0.14 0.18 -0.04 3.20 3.47 2f0yB1 HIS 398 HD2 0.14 0.05 0.05 -0.04 6.97 7.17 2f0yB1 HIS 398 HE1 0.20 0.08 -0.05 -0.04 7.75 7.93 2f0yB1 PRO 399 HA 0.37 0.07 0.27 -0.51 4.44 4.63 2f0yB1 PRO 399 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 2f0yB1 PRO 399 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 2f0yB1 PRO 399 HG2 -0.12 -0.02 -0.00 -0.04 2.03 1.85 2f0yB1 PRO 399 HG3 -0.10 0.07 0.02 -0.04 2.03 1.98 2f0yB1 PRO 399 HD2 -0.25 0.01 0.25 -0.04 3.68 3.66 2f0yB1 PRO 399 HD3 0.04 0.32 0.30 -0.04 3.65 4.26 2f0yB1 VAL 400 H 0.80 0.02 -0.47 -0.55 8.24 8.04 2f0yB1 VAL 400 HA 0.15 0.21 0.76 -0.75 4.13 4.49 2f0yB1 VAL 400 HB 0.33 -0.03 -0.01 -0.04 2.12 2.36 2f0yB1 VAL 400 HG13 -0.47 0.01 -0.14 -0.04 0.97 0.33 2f0yB1 VAL 400 HG23 0.08 -0.00 -0.09 -0.04 0.95 0.90 2f0yB1 TYR 401 H 0.56 0.10 -0.02 -0.55 8.29 8.38 2f0yB1 TYR 401 HA 0.41 0.23 0.84 -0.75 4.56 5.28 2f0yB1 TYR 401 HB2 0.00 -0.06 -0.06 -0.04 3.06 2.90 2f0yB1 TYR 401 HB3 0.02 0.04 -0.02 -0.04 2.98 2.97 2f0yB1 TYR 401 HD2 -0.42 -0.04 -0.05 -0.04 7.15 6.60 2f0yB1 TYR 401 HE2 -0.18 0.06 -0.01 -0.04 6.85 6.68 2f0yB1 ASN 402 H 0.44 0.57 0.04 -0.55 8.53 9.04 2f0yB1 ASN 402 HA 0.15 0.03 0.12 -0.75 4.76 4.31 2f0yB1 ASN 402 HB2 -0.09 -0.02 -0.30 -0.04 2.88 2.43 2f0yB1 ASN 402 HB3 0.05 0.15 0.04 -0.04 2.79 3.00 2f0yB1 ASN 402 HD21 -0.96 -0.04 -0.11 -0.04 7.03 5.88 2f0yB1 ASN 402 HD22 -0.46 -0.03 -0.10 -0.04 7.74 7.11 2f0yB1 ILE 403 H 0.22 0.15 -0.03 -0.55 8.25 8.04 2f0yB1 ILE 403 HA 0.13 0.18 0.59 -0.75 4.18 4.33 2f0yB1 ILE 403 HB 0.10 -0.01 0.04 -0.04 1.89 1.98 2f0yB1 ILE 403 HG12 0.07 -0.14 -0.20 -0.04 1.49 1.17 2f0yB1 ILE 403 HG13 0.05 0.08 -0.39 -0.04 1.21 0.90 2f0yB1 ILE 403 HG23 0.10 0.07 -0.33 -0.04 0.93 0.72 2f0yB1 ILE 403 HD13 -0.08 0.02 -0.20 -0.04 0.88 0.58 2f0yB1 GLY 404 H 0.17 0.19 0.09 -0.55 8.43 8.34 2f0yB1 GLY 404 HA2 0.15 0.34 0.38 -0.51 4.01 4.37 2f0yB1 GLY 404 HA3 0.11 0.04 0.34 -0.51 4.01 3.98 2f0yB1 PRO 405 HA 0.28 0.05 0.43 -0.51 4.44 4.69 2f0yB1 PRO 405 HB2 0.10 0.03 0.01 -0.04 2.28 2.39 2f0yB1 PRO 405 HB3 0.13 0.06 0.03 -0.04 2.02 2.20 2f0yB1 PRO 405 HG2 0.12 0.11 -0.13 -0.04 2.03 2.09 2f0yB1 PRO 405 HG3 0.17 0.03 -0.30 -0.04 2.03 1.89 2f0yB1 PRO 405 HD2 0.12 0.14 0.05 -0.04 3.68 3.94 2f0yB1 PRO 405 HD3 0.17 0.28 -0.28 -0.04 3.65 3.78 2f0yB1 ASP 406 H 0.09 0.17 -0.24 -0.55 8.40 7.88 2f0yB1 ASP 406 HA 0.06 0.06 0.47 -0.75 4.63 4.47 2f0yB1 ASP 406 HB2 0.05 0.05 -0.01 -0.04 2.71 2.75 2f0yB1 ASP 406 HB3 0.05 0.04 0.04 -0.04 2.70 2.79 2f0yB1 LYS 407 H 0.07 0.08 -0.35 -0.55 8.42 7.67 2f0yB1 LYS 407 HA 0.06 0.12 0.38 -0.75 4.32 4.13 2f0yB1 LYS 407 HB2 0.06 0.12 -0.05 -0.04 1.87 1.96 2f0yB1 LYS 407 HB3 0.04 0.06 -0.17 -0.04 1.79 1.68 2f0yB1 LYS 407 HG2 0.06 -0.13 0.04 -0.04 1.46 1.39 2f0yB1 LYS 407 HG3 0.07 -0.13 0.05 -0.04 1.46 1.41 2f0yB1 LYS 407 HD2 0.03 0.08 0.19 -0.04 1.69 1.95 2f0yB1 LYS 407 HD3 0.04 0.25 0.10 -0.04 1.68 2.03 2f0yB1 LYS 407 HE2 0.01 0.10 -0.07 -0.04 2.99 2.99 2f0yB1 LYS 407 HE3 0.03 -0.15 -0.08 -0.04 2.99 2.75 2f0yB1 VAL 408 H 0.02 0.31 -0.51 -0.55 8.24 7.51 2f0yB1 VAL 408 HA -0.18 0.09 0.44 -0.75 4.13 3.72 2f0yB1 VAL 408 HB -0.01 0.08 0.12 -0.04 2.12 2.27 2f0yB1 VAL 408 HG13 -0.52 -0.01 -0.08 -0.04 0.97 0.32 2f0yB1 VAL 408 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.80 2f0yB1 ILE 409 H 0.04 0.37 0.07 -0.55 8.25 8.18 2f0yB1 ILE 409 HA 0.03 0.03 0.37 -0.75 4.18 3.85 2f0yB1 ILE 409 HB 0.05 0.02 0.13 -0.04 1.89 2.05 2f0yB1 ILE 409 HG12 0.07 -0.02 0.06 -0.04 1.49 1.56 2f0yB1 ILE 409 HG13 0.08 0.23 0.19 -0.04 1.21 1.67 2f0yB1 ILE 409 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.88 2f0yB1 ILE 409 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.84 2f0yB1 GLN 410 H 0.04 0.56 -0.19 -0.55 8.47 8.34 2f0yB1 GLN 410 HA 0.05 -0.03 0.35 -0.75 4.36 3.97 2f0yB1 GLN 410 HB2 0.06 0.07 0.12 -0.04 2.15 2.37 2f0yB1 GLN 410 HB3 0.11 0.10 0.07 -0.04 2.02 2.27 2f0yB1 GLN 410 HG2 0.14 0.01 -0.05 -0.04 2.40 2.46 2f0yB1 GLN 410 HG3 0.07 -0.08 0.05 -0.04 2.39 2.38 2f0yB1 GLN 410 HE21 0.01 -0.04 0.05 -0.04 6.97 6.95 2f0yB1 GLN 410 HE22 0.17 0.05 0.05 -0.04 7.69 7.92 2f0yB1 ALA 411 H 0.04 0.35 -0.31 -0.55 8.40 7.94 2f0yB1 ALA 411 HA -0.28 0.00 0.47 -0.75 4.34 3.78 2f0yB1 ALA 411 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 2f0yB1 THR 412 H -0.01 0.61 0.11 -0.55 8.28 8.43 2f0yB1 THR 412 HA 0.08 0.31 0.55 -0.75 4.39 4.58 2f0yB1 THR 412 HB 0.02 -0.03 0.03 -0.04 4.32 4.30 2f0yB1 THR 412 HG23 -0.08 0.02 0.05 -0.04 1.22 1.16 2f0yB1 THR 413 H 0.03 0.53 -0.20 -0.55 8.28 8.09 2f0yB1 THR 413 HA 0.02 -0.04 0.35 -0.75 4.39 3.97 2f0yB1 THR 413 HB 0.03 0.20 0.18 -0.04 4.32 4.68 2f0yB1 THR 413 HG23 0.02 -0.03 -0.17 -0.04 1.22 1.00 2f0yB1 TYR 414 H 0.02 0.47 -0.10 -0.55 8.29 8.13 2f0yB1 TYR 414 HA -0.18 -0.05 0.38 -0.75 4.56 3.96 2f0yB1 TYR 414 HB2 -0.32 0.01 0.15 -0.04 3.06 2.86 2f0yB1 TYR 414 HB3 -0.77 0.20 0.16 -0.04 2.98 2.53 2f0yB1 TYR 414 HD2 -1.22 0.02 -0.05 -0.04 7.15 5.87 2f0yB1 TYR 414 HE2 -0.28 -0.04 -0.07 -0.04 6.85 6.42 2f0yB1 PHE 415 H 0.06 0.45 -0.25 -0.55 8.34 8.05 2f0yB1 PHE 415 HA -0.28 0.04 0.49 -0.75 4.62 4.12 2f0yB1 PHE 415 HB2 -0.08 0.14 0.01 -0.04 3.15 3.18 2f0yB1 PHE 415 HB3 -0.07 0.16 -0.17 -0.04 3.06 2.94 2f0yB1 PHE 415 HD2 -0.10 0.35 0.04 -0.04 7.28 7.54 2f0yB1 PHE 415 HE2 -0.15 -0.05 -0.04 -0.04 7.38 7.10 2f0yB1 PHE 415 HZ 0.15 -0.11 0.00 -0.04 7.32 7.33 2f0yB1 LEU 416 H 0.01 0.47 -0.16 -0.55 8.37 8.15 2f0yB1 LEU 416 HA 0.02 0.05 0.57 -0.75 4.35 4.23 2f0yB1 LEU 416 HB2 -0.00 0.14 0.23 -0.04 1.64 1.98 2f0yB1 LEU 416 HB3 0.00 -0.14 0.07 -0.04 1.64 1.53 2f0yB1 LEU 416 HG 0.04 0.30 0.04 -0.04 1.64 1.97 2f0yB1 LEU 416 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.77 2f0yB1 LEU 416 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 2f0yB1 GLN 417 H -0.11 0.40 -0.24 -0.55 8.47 7.98 2f0yB1 GLN 417 HA -0.06 -0.04 0.43 -0.75 4.36 3.93 2f0yB1 GLN 417 HB2 -0.21 0.05 0.22 -0.04 2.15 2.17 2f0yB1 GLN 417 HB3 -0.08 -0.14 0.15 -0.04 2.02 1.91 2f0yB1 GLN 417 HG2 -0.05 -0.12 0.03 -0.04 2.40 2.21 2f0yB1 GLN 417 HG3 -0.12 0.42 0.20 -0.04 2.39 2.85 2f0yB1 GLN 417 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 2f0yB1 GLN 417 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2f0yB1 LYS 418 H -0.05 0.65 -1.09 -0.55 8.42 7.37 2f0yB1 LYS 418 HA -0.09 -0.03 0.72 -0.75 4.32 4.17 2f0yB1 LYS 418 HB2 -0.00 0.51 0.11 -0.04 1.87 2.44 2f0yB1 LYS 418 HB3 -0.03 -0.15 0.11 -0.04 1.79 1.67 2f0yB1 LYS 418 HG2 -0.38 0.13 -0.33 -0.04 1.46 0.84 2f0yB1 LYS 418 HG3 -0.23 -0.10 -0.01 -0.04 1.46 1.08 2f0yB1 LYS 418 HD2 -0.15 -0.12 0.04 -0.04 1.69 1.42 2f0yB1 LYS 418 HD3 -0.23 0.12 0.15 -0.04 1.68 1.68 2f0yB1 LYS 418 HE2 -1.11 0.15 -0.03 -0.04 2.99 1.96 2f0yB1 LYS 418 HE3 -0.70 -0.08 -0.06 -0.04 2.99 2.12 2f0yB1 PRO 419 HA 0.00 0.04 0.42 -0.51 4.44 4.39 2f0yB1 PRO 419 HB2 0.01 -0.15 0.13 -0.04 2.28 2.22 2f0yB1 PRO 419 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2f0yB1 PRO 419 HG2 0.01 0.09 -0.08 -0.04 2.03 2.01 2f0yB1 PRO 419 HG3 0.00 -0.04 0.04 -0.04 2.03 1.99 2f0yB1 PRO 419 HD2 -0.02 0.14 0.20 -0.04 3.68 3.95 2f0yB1 PRO 419 HD3 -0.02 0.06 0.15 -0.04 3.65 3.79 2f0yB1 VAL 420 H 0.02 -0.05 0.09 -0.55 8.24 7.75 2f0yB1 VAL 420 HA 0.03 0.41 0.78 -0.75 4.13 4.59 2f0yB1 VAL 420 HB 0.02 -0.12 0.05 -0.04 2.12 2.04 2f0yB1 VAL 420 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.64 2f0yB1 VAL 420 HG23 0.02 0.07 -0.17 -0.04 0.95 0.84 2f0yB1 PRO 421 HA 0.04 0.04 0.13 -0.51 4.44 4.14 2f0yB1 PRO 421 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2f0yB1 PRO 421 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2f0yB1 PRO 421 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 2f0yB1 PRO 421 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2f0yB1 PRO 421 HD2 0.02 -0.31 0.21 -0.04 3.68 3.55 2f0yB1 PRO 421 HD3 0.02 0.19 0.17 -0.04 3.65 4.00