============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. HIS 20 0.900 -139.303 -51.319 -10.941 -99.200 -91.000 TRP 30 1.040 -149.863 -43.541 -22.067 -99.200 -91.000 TRP6 30 1.020 -151.298 -42.841 -23.805 -99.200 -91.000 TYR 38 0.840 -140.088 -34.625 -14.033 -99.200 -91.000 TRP 40 1.040 -140.031 -42.505 -14.417 -99.200 -91.000 TRP6 40 1.020 -139.412 -44.282 -15.846 -99.200 -91.000 PHE 41 1.000 -148.199 -39.672 -17.046 -99.200 -91.000 PHE 52 1.000 -140.280 -40.355 -9.391 -99.200 -91.000 TRP 56 1.040 -144.796 -41.199 -2.273 -99.200 -91.000 TRP6 56 1.020 -147.019 -41.857 -1.796 -99.200 -91.000 TYR 62 0.840 -142.989 -33.570 -0.777 -99.200 -91.000 TRP 66 1.040 -159.687 -33.462 -0.186 -99.200 -91.000 TRP6 66 1.020 -160.949 -31.567 -0.808 -99.200 -91.000 PHE 89 1.000 -148.414 -13.234 -7.197 -99.200 -91.000 HIS 93 0.900 -146.608 -25.560 1.235 -99.200 -91.000 TYR 100 0.840 -140.778 -34.996 -8.983 -99.200 -91.000 TYR 101 0.840 -135.204 -39.352 -12.666 -99.200 -91.000 PHE 104 1.000 -129.658 -40.982 -15.339 -99.200 -91.000 PHE 106 1.000 -125.753 -43.015 -18.860 -99.200 -91.000 TYR 108 0.840 -126.021 -44.481 -24.862 -99.200 -91.000 HIS 112 0.900 -121.679 -45.494 -31.978 -99.200 -91.000 TRP 144 1.040 -130.207 -43.762 -5.515 -99.200 -91.000 TRP6 144 1.020 -128.985 -43.569 -7.536 -99.200 -91.000 PHE 152 1.000 -134.098 -50.471 9.254 -99.200 -91.000 PHE 161 1.000 -140.168 -49.278 9.355 -99.200 -91.000 TYR 169 0.840 -139.609 -54.780 11.839 -99.200 -91.000 PHE 172 1.000 -128.937 -61.546 6.408 -99.200 -91.000 PHE 176 1.000 -140.567 -55.006 6.452 -99.200 -91.000 TYR 179 0.840 -140.437 -55.881 -5.030 -99.200 -91.000 HIS 186 0.900 -157.291 -41.709 -13.039 -99.200 -91.000 TYR 202 0.840 -162.107 -33.023 -17.815 -99.200 -91.000 TRP 220 1.040 -153.323 -20.728 -12.819 -99.200 -91.000 TRP6 220 1.020 -152.168 -18.795 -13.536 -99.200 -91.000 TYR 229 0.840 -153.023 -41.091 -3.071 -99.200 -91.000 TYR 233 0.840 -145.165 -37.751 -11.994 -99.200 -91.000 PHE 234 1.000 -144.498 -27.009 -14.585 -99.200 -91.000 TRP 236 1.040 -138.436 -30.604 -17.874 -99.200 -91.000 TRP6 236 1.020 -137.168 -29.876 -19.732 -99.200 -91.000 PHE 246 1.000 -157.951 -46.621 -14.980 -99.200 -91.000 TYR 248 0.840 -158.121 -39.940 -22.596 -99.200 -91.000 TYR 269 0.840 -157.236 -59.685 -10.247 -99.200 -91.000 TYR 275 0.840 -168.743 -42.516 -8.415 -99.200 -91.000 TYR 293 0.840 -161.944 -50.725 4.572 -99.200 -91.000 PHE 300 1.000 -166.422 -48.170 -3.742 -99.200 -91.000 TYR 331 0.840 -169.873 -55.135 -5.332 -99.200 -91.000 TRP 337 1.040 -164.508 -62.890 -2.541 -99.200 -91.000 TRP6 337 1.020 -163.461 -62.816 -4.659 -99.200 -91.000 HIS 344 0.900 -150.608 -43.660 2.702 -99.200 -91.000 TYR 347 0.840 -152.360 -39.478 1.864 -99.200 -91.000 TRP 354 1.040 -159.780 -49.101 -2.807 -99.200 -91.000 TRP6 354 1.020 -161.368 -49.893 -1.246 -99.200 -91.000 TYR 355 0.840 -152.125 -50.314 -4.145 -99.200 -91.000 TYR 389 0.840 -144.287 -50.379 5.955 -99.200 -91.000 HIS 414 0.900 -156.275 -75.497 6.864 -99.200 -91.000 TYR 415 0.840 -161.827 -75.019 0.384 -99.200 -91.000 TYR 444 0.840 -157.536 -72.270 -7.102 -99.200 -91.000 TYR 446 0.840 -163.243 -63.509 -10.469 -99.200 -91.000 TYR 452 0.840 -156.995 -60.263 -21.613 -99.200 -91.000 PHE 456 1.000 -156.449 -57.415 -17.630 -99.200 -91.000 HIS 462 0.900 -171.999 -48.031 -24.445 -99.200 -91.000 PHE 470 1.000 -172.482 -42.069 -40.948 -99.200 -91.000 PHE 478 1.000 -159.363 -37.989 -43.488 -99.200 -91.000 PHE 480 1.000 -156.092 -33.114 -44.447 -99.200 -91.000 HIS 485 0.900 -161.311 -30.958 -35.075 -99.200 -91.000 PHE 491 1.000 -166.618 -15.392 -36.115 -99.200 -91.000 PHE 494 1.000 -156.578 -18.455 -38.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ir5B1 MET 1 HA -0.01 -0.15 0.18 -0.75 4.52 3.79 3ir5B1 MET 1 HB2 -0.01 0.00 0.02 -0.04 2.15 2.12 3ir5B1 MET 1 HB3 -0.01 0.00 0.09 -0.04 2.03 2.07 3ir5B1 MET 1 HG2 -0.01 -0.00 -0.06 -0.04 2.63 2.52 3ir5B1 MET 1 HG3 -0.02 -0.00 -0.23 -0.04 2.56 2.26 3ir5B1 MET 1 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.02 3ir5B1 LYS 2 H -0.02 -0.02 0.05 -0.55 8.42 7.88 3ir5B1 LYS 2 HA -0.04 0.22 0.83 -0.75 4.32 4.58 3ir5B1 LYS 2 HB2 -0.02 -0.20 0.15 -0.04 1.87 1.77 3ir5B1 LYS 2 HB3 -0.04 0.10 0.02 -0.04 1.79 1.83 3ir5B1 LYS 2 HG2 -0.02 0.13 0.01 -0.04 1.46 1.54 3ir5B1 LYS 2 HG3 -0.01 -0.01 -0.19 -0.04 1.46 1.21 3ir5B1 LYS 2 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 3ir5B1 LYS 2 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 3ir5B1 LYS 2 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3ir5B1 LYS 2 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3ir5B1 ILE 3 H -0.07 0.18 0.04 -0.55 8.25 7.85 3ir5B1 ILE 3 HA -0.16 0.26 0.71 -0.75 4.18 4.23 3ir5B1 ILE 3 HB -0.08 0.03 0.02 -0.04 1.89 1.81 3ir5B1 ILE 3 HG12 -0.06 0.02 -0.17 -0.04 1.49 1.24 3ir5B1 ILE 3 HG13 -0.05 -0.07 -0.16 -0.04 1.21 0.89 3ir5B1 ILE 3 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 3ir5B1 ILE 3 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 3ir5B1 ARG 4 H -0.50 0.53 0.48 -0.55 8.46 8.41 3ir5B1 ARG 4 HA -0.21 0.16 0.77 -0.75 4.34 4.31 3ir5B1 ARG 4 HB2 -0.97 -0.05 0.09 -0.04 1.90 0.92 3ir5B1 ARG 4 HB3 -0.30 0.12 0.08 -0.04 1.80 1.66 3ir5B1 ARG 4 HG2 -0.10 0.06 0.09 -0.04 1.67 1.68 3ir5B1 ARG 4 HG3 -0.16 0.01 -0.33 -0.04 1.67 1.15 3ir5B1 ARG 4 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.12 3ir5B1 ARG 4 HD3 0.05 0.03 0.02 -0.04 3.22 3.29 3ir5B1 SER 5 H -0.10 0.29 0.19 -0.55 8.46 8.29 3ir5B1 SER 5 HA -0.04 0.31 1.15 -0.75 4.49 5.15 3ir5B1 SER 5 HB2 -0.03 -0.05 0.03 -0.04 3.95 3.86 3ir5B1 SER 5 HB3 -0.06 -0.06 -0.11 -0.04 3.93 3.65 3ir5B1 GLN 6 H 0.02 0.35 0.28 -0.55 8.47 8.57 3ir5B1 GLN 6 HA -0.00 0.13 0.38 -0.75 4.36 4.12 3ir5B1 GLN 6 HB2 0.10 0.04 -0.31 -0.04 2.15 1.93 3ir5B1 GLN 6 HB3 0.07 -0.03 -0.16 -0.04 2.02 1.85 3ir5B1 GLN 6 HG2 -0.15 -0.06 -0.53 -0.04 2.40 1.62 3ir5B1 GLN 6 HG3 -0.18 0.09 0.03 -0.04 2.39 2.29 3ir5B1 GLN 6 HE21 -0.10 0.44 0.16 -0.04 6.97 7.43 3ir5B1 GLN 6 HE22 -0.34 -0.09 -0.04 -0.04 7.69 7.18 3ir5B1 VAL 7 H -0.07 0.28 0.14 -0.55 8.24 8.04 3ir5B1 VAL 7 HA -0.01 0.08 0.65 -0.75 4.13 4.09 3ir5B1 VAL 7 HB 0.16 -0.04 0.15 -0.04 2.12 2.36 3ir5B1 VAL 7 HG13 0.16 0.01 -0.17 -0.04 0.97 0.93 3ir5B1 VAL 7 HG23 0.06 0.00 -0.05 -0.04 0.95 0.92 3ir5B1 GLY 8 H -0.07 0.57 0.28 -0.55 8.43 8.66 3ir5B1 GLY 8 HA2 -0.13 0.21 0.78 -0.51 4.01 4.35 3ir5B1 GLY 8 HA3 -0.15 0.02 0.35 -0.51 4.01 3.72 3ir5B1 MET 9 H 0.01 0.50 0.38 -0.55 8.47 8.82 3ir5B1 MET 9 HA 0.12 0.44 1.08 -0.75 4.52 5.40 3ir5B1 MET 9 HB2 0.30 -0.02 -0.12 -0.04 2.15 2.27 3ir5B1 MET 9 HB3 0.17 -0.04 0.09 -0.04 2.03 2.20 3ir5B1 MET 9 HG2 0.08 0.03 -0.34 -0.04 2.63 2.35 3ir5B1 MET 9 HG3 0.13 0.05 -0.07 -0.04 2.56 2.62 3ir5B1 MET 9 HE3 0.08 -0.02 -0.14 -0.04 2.10 1.98 3ir5B1 VAL 10 H 0.14 0.58 0.34 -0.55 8.24 8.75 3ir5B1 VAL 10 HA 0.08 0.27 0.90 -0.75 4.13 4.63 3ir5B1 VAL 10 HB 0.12 -0.02 0.04 -0.04 2.12 2.21 3ir5B1 VAL 10 HG13 0.10 -0.01 -0.35 -0.04 0.97 0.67 3ir5B1 VAL 10 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.71 3ir5B1 LEU 11 H -0.11 0.67 0.30 -0.55 8.37 8.69 3ir5B1 LEU 11 HA 0.10 0.27 0.98 -0.75 4.35 4.95 3ir5B1 LEU 11 HB2 -0.39 0.07 0.14 -0.04 1.64 1.41 3ir5B1 LEU 11 HB3 0.04 -0.05 -0.09 -0.04 1.64 1.49 3ir5B1 LEU 11 HG -0.00 -0.02 -0.23 -0.04 1.64 1.34 3ir5B1 LEU 11 HD13 -0.38 0.03 -0.17 -0.04 0.93 0.37 3ir5B1 LEU 11 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.77 3ir5B1 ASN 12 H 0.19 0.65 0.20 -0.55 8.53 9.02 3ir5B1 ASN 12 HA 0.14 0.07 0.84 -0.75 4.76 5.07 3ir5B1 ASN 12 HB2 0.20 0.09 0.09 -0.04 2.88 3.23 3ir5B1 ASN 12 HB3 0.20 0.03 0.28 -0.04 2.79 3.25 3ir5B1 ASN 12 HD21 0.09 0.01 -0.02 -0.04 7.03 7.06 3ir5B1 ASN 12 HD22 0.15 0.17 0.05 -0.04 7.74 8.07 3ir5B1 LEU 13 H 0.18 0.49 0.28 -0.55 8.37 8.76 3ir5B1 LEU 13 HA 0.18 -0.05 0.40 -0.75 4.35 4.13 3ir5B1 LEU 13 HB2 0.14 0.21 0.15 -0.04 1.64 2.09 3ir5B1 LEU 13 HB3 0.15 -0.01 0.14 -0.04 1.64 1.88 3ir5B1 LEU 13 HG 0.36 0.03 0.09 -0.04 1.64 2.08 3ir5B1 LEU 13 HD13 0.11 -0.00 0.00 -0.04 0.93 1.00 3ir5B1 LEU 13 HD23 0.36 0.03 0.06 -0.04 0.89 1.30 3ir5B1 ASP 14 H 0.11 0.16 -0.36 -0.55 8.40 7.76 3ir5B1 ASP 14 HA 0.08 0.02 0.48 -0.75 4.63 4.44 3ir5B1 ASP 14 HB2 0.07 0.16 0.10 -0.04 2.71 3.00 3ir5B1 ASP 14 HB3 0.08 0.02 -0.01 -0.04 2.70 2.75 3ir5B1 LYS 15 H 0.11 0.27 -0.27 -0.55 8.42 7.97 3ir5B1 LYS 15 HA 0.08 0.17 0.71 -0.75 4.32 4.53 3ir5B1 LYS 15 HB2 0.11 0.00 0.04 -0.04 1.87 1.97 3ir5B1 LYS 15 HB3 0.07 0.07 0.05 -0.04 1.79 1.94 3ir5B1 LYS 15 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.47 3ir5B1 LYS 15 HG3 0.09 -0.15 -0.10 -0.04 1.46 1.25 3ir5B1 LYS 15 HD2 0.08 0.06 0.05 -0.04 1.69 1.84 3ir5B1 LYS 15 HD3 0.14 -0.08 0.06 -0.04 1.68 1.76 3ir5B1 LYS 15 HE2 0.06 0.11 -0.01 -0.04 2.99 3.11 3ir5B1 LYS 15 HE3 0.05 -0.13 0.07 -0.04 2.99 2.94 3ir5B1 CYS 16 H 0.13 0.26 -0.23 -0.55 8.50 8.11 3ir5B1 CYS 16 HA 0.09 -0.15 0.44 -0.75 4.58 4.20 3ir5B1 CYS 16 HB2 0.15 0.05 0.08 -0.04 2.97 3.20 3ir5B1 CYS 16 HB3 0.21 0.19 0.18 -0.04 2.97 3.51 3ir5B1 ILE 17 H 0.03 -0.04 0.22 -0.55 8.25 7.91 3ir5B1 ILE 17 HA 0.12 0.32 0.72 -0.75 4.18 4.59 3ir5B1 ILE 17 HB 0.02 0.03 0.14 -0.04 1.89 2.04 3ir5B1 ILE 17 HG12 0.01 -0.07 0.13 -0.04 1.49 1.52 3ir5B1 ILE 17 HG13 -0.03 -0.22 -0.13 -0.04 1.21 0.80 3ir5B1 ILE 17 HG23 0.06 0.10 -0.01 -0.04 0.93 1.04 3ir5B1 ILE 17 HD13 0.01 0.02 -0.04 -0.04 0.88 0.84 3ir5B1 GLY 18 H -0.15 0.04 -0.22 -0.55 8.43 7.57 3ir5B1 GLY 18 HA2 -0.59 -0.06 0.20 -0.51 4.01 3.05 3ir5B1 GLY 18 HA3 -1.90 0.15 0.27 -0.51 4.01 2.02 3ir5B1 CYS 19 H -0.12 -0.07 -0.19 -0.55 8.50 7.57 3ir5B1 CYS 19 HA -0.00 0.34 0.60 -0.75 4.58 4.76 3ir5B1 CYS 19 HB2 0.01 0.08 0.08 -0.04 2.97 3.10 3ir5B1 CYS 19 HB3 -0.02 0.16 -0.03 -0.04 2.97 3.03 3ir5B1 HIS 20 H -0.12 0.01 -0.11 -0.55 8.41 7.65 3ir5B1 HIS 20 HA -0.01 -0.05 0.25 -0.75 4.63 4.07 3ir5B1 HIS 20 HB2 -0.05 0.43 0.01 -0.04 3.26 3.62 3ir5B1 HIS 20 HB3 -0.04 -0.07 0.14 -0.04 3.20 3.19 3ir5B1 HIS 20 HD2 -0.15 -0.05 0.02 -0.04 6.97 6.75 3ir5B1 HIS 20 HE1 -0.06 0.01 -0.09 -0.04 7.75 7.56 3ir5B1 THR 21 H 0.04 0.08 -0.38 -0.55 8.28 7.47 3ir5B1 THR 21 HA 0.06 0.14 0.37 -0.75 4.39 4.21 3ir5B1 THR 21 HB 0.03 -0.11 0.09 -0.04 4.32 4.29 3ir5B1 THR 21 HG23 0.03 0.03 -0.01 -0.04 1.22 1.22 3ir5B1 CYS 22 H 0.04 0.01 -0.27 -0.55 8.50 7.73 3ir5B1 CYS 22 HA 0.06 0.08 0.26 -0.75 4.58 4.22 3ir5B1 CYS 22 HB2 0.07 0.02 -0.10 -0.04 2.97 2.92 3ir5B1 CYS 22 HB3 0.05 0.11 0.01 -0.04 2.97 3.10 3ir5B1 SER 23 H 0.11 0.11 -0.44 -0.55 8.46 7.70 3ir5B1 SER 23 HA 0.23 0.07 0.40 -0.75 4.49 4.44 3ir5B1 SER 23 HB2 0.22 0.14 0.09 -0.04 3.95 4.35 3ir5B1 SER 23 HB3 0.37 0.11 0.04 -0.04 3.93 4.41 3ir5B1 VAL 24 H 0.16 0.42 -0.11 -0.55 8.24 8.16 3ir5B1 VAL 24 HA 0.24 0.08 0.45 -0.75 4.13 4.15 3ir5B1 VAL 24 HB 0.08 0.06 0.16 -0.04 2.12 2.37 3ir5B1 VAL 24 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 3ir5B1 VAL 24 HG23 0.13 0.04 0.01 -0.04 0.95 1.09 3ir5B1 THR 25 H 0.06 0.55 -0.04 -0.55 8.28 8.29 3ir5B1 THR 25 HA -0.03 0.06 0.36 -0.75 4.39 4.03 3ir5B1 THR 25 HB -0.02 -0.04 -0.06 -0.04 4.32 4.15 3ir5B1 THR 25 HG23 -0.00 0.04 0.00 -0.04 1.22 1.22 3ir5B1 CYS 26 H 0.08 0.41 -0.27 -0.55 8.50 8.16 3ir5B1 CYS 26 HA 0.17 -0.06 0.37 -0.75 4.58 4.31 3ir5B1 CYS 26 HB2 0.18 0.00 0.11 -0.04 2.97 3.22 3ir5B1 CYS 26 HB3 0.14 0.20 0.13 -0.04 2.97 3.40 3ir5B1 LYS 27 H -0.02 0.49 -0.20 -0.55 8.42 8.14 3ir5B1 LYS 27 HA -0.37 -0.05 0.41 -0.75 4.32 3.55 3ir5B1 LYS 27 HB2 -0.61 0.05 0.15 -0.04 1.87 1.42 3ir5B1 LYS 27 HB3 -0.12 0.11 0.24 -0.04 1.79 1.98 3ir5B1 LYS 27 HG2 -0.54 -0.02 -0.03 -0.04 1.46 0.83 3ir5B1 LYS 27 HG3 -0.28 -0.02 -0.30 -0.04 1.46 0.82 3ir5B1 LYS 27 HD2 -0.49 0.01 -0.12 -0.04 1.69 1.05 3ir5B1 LYS 27 HD3 -0.53 -0.23 -0.18 -0.04 1.68 0.70 3ir5B1 LYS 27 HE2 -1.52 -0.10 0.05 -0.04 2.99 1.38 3ir5B1 LYS 27 HE3 -2.27 -0.05 -0.03 -0.04 2.99 0.59 3ir5B1 ASN 28 H -0.11 0.63 -0.06 -0.55 8.53 8.44 3ir5B1 ASN 28 HA -0.15 0.01 0.34 -0.75 4.76 4.20 3ir5B1 ASN 28 HB2 -0.12 0.07 0.14 -0.04 2.88 2.93 3ir5B1 ASN 28 HB3 -0.14 -0.03 -0.03 -0.04 2.79 2.55 3ir5B1 ASN 28 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.88 3ir5B1 ASN 28 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.55 3ir5B1 VAL 29 H -0.27 0.42 -0.20 -0.55 8.24 7.64 3ir5B1 VAL 29 HA -0.45 0.11 0.61 -0.75 4.13 3.65 3ir5B1 VAL 29 HB -0.88 -0.03 0.17 -0.04 2.12 1.33 3ir5B1 VAL 29 HG13 -1.77 -0.03 -0.10 -0.04 0.97 -0.97 3ir5B1 VAL 29 HG23 -0.36 0.02 0.02 -0.04 0.95 0.59 3ir5B1 TRP 30 H -0.19 0.71 0.15 -0.55 7.97 8.10 3ir5B1 TRP 30 HA -0.11 0.27 1.11 -0.75 4.62 5.14 3ir5B1 TRP 30 HB2 -0.14 0.02 0.07 -0.04 3.23 3.14 3ir5B1 TRP 30 HB3 0.05 -0.04 0.07 -0.04 3.23 3.27 3ir5B1 TRP 30 HD1 0.02 0.00 0.11 -0.04 7.22 7.31 3ir5B1 TRP 30 HE1 -0.04 -0.12 0.04 -0.04 10.20 10.04 3ir5B1 TRP 30 HE3 -0.04 0.07 0.03 -0.04 7.59 7.61 3ir5B1 TRP 30 HZ2 -0.12 -0.05 0.00 -0.04 7.44 7.23 3ir5B1 TRP 30 HZ3 -0.11 0.03 0.00 -0.04 7.13 7.02 3ir5B1 TRP 30 HH2 -0.18 0.01 -0.02 -0.04 7.19 6.96 3ir5B1 THR 31 H -0.23 0.42 0.13 -0.55 8.28 8.05 3ir5B1 THR 31 HA -0.26 0.16 1.10 -0.75 4.39 4.63 3ir5B1 THR 31 HB -0.59 0.20 0.23 -0.04 4.32 4.12 3ir5B1 THR 31 HG23 -1.14 -0.07 -0.21 -0.04 1.22 -0.24 3ir5B1 SER 32 H -0.19 0.20 -0.16 -0.55 8.46 7.77 3ir5B1 SER 32 HA -0.21 0.16 0.61 -0.75 4.49 4.29 3ir5B1 SER 32 HB2 -0.15 0.04 0.03 -0.04 3.95 3.83 3ir5B1 SER 32 HB3 -0.12 -0.07 0.10 -0.04 3.93 3.79 3ir5B1 ARG 33 H -0.16 0.04 -0.36 -0.55 8.46 7.42 3ir5B1 ARG 33 HA -0.11 0.10 0.45 -0.75 4.34 4.02 3ir5B1 ARG 33 HB2 -0.16 -0.05 -0.09 -0.04 1.90 1.56 3ir5B1 ARG 33 HB3 -0.15 0.06 0.02 -0.04 1.80 1.69 3ir5B1 ARG 33 HG2 -0.09 0.02 -0.00 -0.04 1.67 1.56 3ir5B1 ARG 33 HG3 -0.11 -0.04 -0.04 -0.04 1.67 1.45 3ir5B1 ARG 33 HD2 -0.10 -0.01 -0.01 -0.04 3.22 3.06 3ir5B1 ARG 33 HD3 -0.06 0.01 0.00 -0.04 3.22 3.14 3ir5B1 GLU 34 H -0.13 0.16 0.16 -0.55 8.60 8.24 3ir5B1 GLU 34 HA -0.08 0.04 0.52 -0.75 4.29 4.02 3ir5B1 GLU 34 HB2 -0.04 0.06 0.14 -0.04 2.09 2.20 3ir5B1 GLU 34 HB3 -0.16 0.00 0.16 -0.04 1.99 1.96 3ir5B1 GLU 34 HG2 -0.48 -0.03 -0.19 -0.04 2.34 1.59 3ir5B1 GLU 34 HG3 0.16 0.03 0.06 -0.04 2.34 2.55 3ir5B1 GLY 35 H -0.32 0.13 0.18 -0.55 8.43 7.87 3ir5B1 GLY 35 HA2 -2.56 0.01 0.40 -0.51 4.01 1.35 3ir5B1 GLY 35 HA3 -0.86 0.18 0.87 -0.51 4.01 3.70 3ir5B1 VAL 36 H -0.26 0.46 -0.22 -0.55 8.24 7.67 3ir5B1 VAL 36 HA -0.13 0.20 0.92 -0.75 4.13 4.37 3ir5B1 VAL 36 HB -0.34 0.01 0.16 -0.04 2.12 1.90 3ir5B1 VAL 36 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.57 3ir5B1 VAL 36 HG23 -0.23 0.06 -0.16 -0.04 0.95 0.58 3ir5B1 GLU 37 H -0.00 -0.09 0.10 -0.55 8.60 8.06 3ir5B1 GLU 37 HA -0.22 0.36 0.45 -0.75 4.29 4.13 3ir5B1 GLU 37 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 3ir5B1 GLU 37 HB3 -0.01 0.06 0.04 -0.04 1.99 2.05 3ir5B1 GLU 37 HG2 0.16 0.05 -0.23 -0.04 2.34 2.28 3ir5B1 GLU 37 HG3 0.14 0.02 -0.05 -0.04 2.34 2.40 3ir5B1 TYR 38 H 0.28 -0.04 -0.39 -0.55 8.29 7.60 3ir5B1 TYR 38 HA 0.23 0.13 0.54 -0.75 4.56 4.71 3ir5B1 TYR 38 HB2 -0.34 0.09 0.09 -0.04 3.06 2.86 3ir5B1 TYR 38 HB3 -0.09 -0.10 0.05 -0.04 2.98 2.81 3ir5B1 TYR 38 HD2 0.08 -0.09 -0.08 -0.04 7.15 7.03 3ir5B1 TYR 38 HE2 -0.55 0.12 0.07 -0.04 6.85 6.45 3ir5B1 ALA 39 H -0.62 0.36 -0.42 -0.55 8.40 7.17 3ir5B1 ALA 39 HA -0.79 0.10 0.61 -0.75 4.34 3.51 3ir5B1 ALA 39 HB3 -0.82 0.02 0.02 -0.04 1.41 0.58 3ir5B1 TRP 40 H -0.15 0.23 0.01 -0.55 7.97 7.51 3ir5B1 TRP 40 HA -0.20 0.15 0.93 -0.75 4.62 4.74 3ir5B1 TRP 40 HB2 -0.01 0.01 0.09 -0.04 3.23 3.28 3ir5B1 TRP 40 HB3 -0.03 0.19 0.08 -0.04 3.23 3.43 3ir5B1 TRP 40 HD1 -0.00 0.19 -0.11 -0.04 7.22 7.26 3ir5B1 TRP 40 HE1 0.20 -0.01 -0.09 -0.04 10.20 10.27 3ir5B1 TRP 40 HE3 -0.03 0.05 0.04 -0.04 7.59 7.61 3ir5B1 TRP 40 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.34 3ir5B1 TRP 40 HZ3 -0.03 -0.07 -0.17 -0.04 7.13 6.82 3ir5B1 TRP 40 HH2 -0.04 -0.04 -0.03 -0.04 7.19 7.04 3ir5B1 PHE 41 H -0.21 0.20 -0.10 -0.55 8.34 7.68 3ir5B1 PHE 41 HA 0.23 0.05 0.32 -0.75 4.62 4.47 3ir5B1 PHE 41 HB2 0.07 -0.02 0.07 -0.04 3.15 3.22 3ir5B1 PHE 41 HB3 0.08 -0.14 0.06 -0.04 3.06 3.01 3ir5B1 PHE 41 HD2 0.00 -0.02 -0.08 -0.04 7.28 7.14 3ir5B1 PHE 41 HE2 -0.02 0.05 -0.19 -0.04 7.38 7.19 3ir5B1 PHE 41 HZ -0.04 0.00 -0.17 -0.04 7.32 7.07 3ir5B1 ASN 42 H 0.29 0.08 -0.27 -0.55 8.53 8.08 3ir5B1 ASN 42 HA 0.22 0.38 0.97 -0.75 4.76 5.58 3ir5B1 ASN 42 HB2 0.19 -0.12 -0.05 -0.04 2.88 2.86 3ir5B1 ASN 42 HB3 0.21 -0.02 0.01 -0.04 2.79 2.95 3ir5B1 ASN 42 HD21 0.09 -0.13 -0.35 -0.04 7.03 6.59 3ir5B1 ASN 42 HD22 0.16 0.01 -0.69 -0.04 7.74 7.18 3ir5B1 ASN 43 H 0.19 0.68 0.35 -0.55 8.53 9.21 3ir5B1 ASN 43 HA 0.12 0.02 0.66 -0.75 4.76 4.81 3ir5B1 ASN 43 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 3ir5B1 ASN 43 HB3 0.31 0.19 -0.15 -0.04 2.79 3.11 3ir5B1 ASN 43 HD21 0.27 -0.06 -0.12 -0.04 7.03 7.08 3ir5B1 ASN 43 HD22 0.14 0.05 -0.16 -0.04 7.74 7.72 3ir5B1 VAL 44 H -0.02 0.23 0.14 -0.55 8.24 8.04 3ir5B1 VAL 44 HA 0.05 0.26 0.99 -0.75 4.13 4.68 3ir5B1 VAL 44 HB -0.95 0.02 0.02 -0.04 2.12 1.16 3ir5B1 VAL 44 HG13 -0.10 -0.01 -0.27 -0.04 0.97 0.55 3ir5B1 VAL 44 HG23 -0.16 -0.06 -0.16 -0.04 0.95 0.53 3ir5B1 GLU 45 H 0.16 0.55 0.15 -0.55 8.60 8.92 3ir5B1 GLU 45 HA 0.19 0.15 0.91 -0.75 4.29 4.80 3ir5B1 GLU 45 HB2 0.27 0.05 0.02 -0.04 2.09 2.39 3ir5B1 GLU 45 HB3 0.26 -0.02 -0.04 -0.04 1.99 2.15 3ir5B1 GLU 45 HG2 0.28 0.05 -0.10 -0.04 2.34 2.53 3ir5B1 GLU 45 HG3 0.23 -0.03 -0.33 -0.04 2.34 2.17 3ir5B1 THR 46 H 0.19 0.15 0.07 -0.55 8.28 8.14 3ir5B1 THR 46 HA 0.20 0.25 0.97 -0.75 4.39 5.05 3ir5B1 THR 46 HB 0.14 0.09 0.06 -0.04 4.32 4.57 3ir5B1 THR 46 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 3ir5B1 LYS 47 H 0.02 0.58 0.27 -0.55 8.42 8.74 3ir5B1 LYS 47 HA 0.06 0.03 0.49 -0.75 4.32 4.14 3ir5B1 LYS 47 HB2 0.07 0.01 -0.04 -0.04 1.87 1.88 3ir5B1 LYS 47 HB3 0.12 0.01 -0.05 -0.04 1.79 1.82 3ir5B1 LYS 47 HG2 0.16 -0.02 -0.33 -0.04 1.46 1.23 3ir5B1 LYS 47 HG3 0.20 0.03 -0.15 -0.04 1.46 1.50 3ir5B1 LYS 47 HD2 0.18 -0.07 -0.01 -0.04 1.69 1.74 3ir5B1 LYS 47 HD3 0.16 0.01 -0.32 -0.04 1.68 1.49 3ir5B1 LYS 47 HE2 0.24 0.00 -0.17 -0.04 2.99 3.02 3ir5B1 LYS 47 HE3 0.12 0.02 -0.10 -0.04 2.99 2.99 3ir5B1 PRO 48 HA 0.00 -0.02 0.36 -0.51 4.44 4.28 3ir5B1 PRO 48 HB2 0.01 -0.00 -0.12 -0.04 2.28 2.12 3ir5B1 PRO 48 HB3 0.15 0.02 -0.01 -0.04 2.02 2.13 3ir5B1 PRO 48 HG2 -0.22 0.06 0.06 -0.04 2.03 1.90 3ir5B1 PRO 48 HG3 -0.56 -0.01 0.01 -0.04 2.03 1.43 3ir5B1 PRO 48 HD2 -0.32 0.09 0.31 -0.04 3.68 3.72 3ir5B1 PRO 48 HD3 -0.81 0.22 0.38 -0.04 3.65 3.40 3ir5B1 GLY 49 H 0.09 0.24 0.28 -0.55 8.43 8.50 3ir5B1 GLY 49 HA2 0.07 0.06 0.50 -0.51 4.01 4.14 3ir5B1 GLY 49 HA3 0.11 0.18 0.51 -0.51 4.01 4.30 3ir5B1 GLN 50 H 0.13 0.18 0.22 -0.55 8.47 8.45 3ir5B1 GLN 50 HA 0.03 0.15 1.02 -0.75 4.36 4.81 3ir5B1 GLN 50 HB2 0.12 0.09 0.11 -0.04 2.15 2.43 3ir5B1 GLN 50 HB3 0.07 -0.09 0.22 -0.04 2.02 2.19 3ir5B1 GLN 50 HG2 0.03 -0.01 -0.22 -0.04 2.40 2.16 3ir5B1 GLN 50 HG3 0.06 0.03 -0.05 -0.04 2.39 2.40 3ir5B1 GLN 50 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 3ir5B1 GLN 50 HE22 0.06 0.01 -0.02 -0.04 7.69 7.69 3ir5B1 GLY 51 H 0.22 -0.01 -0.00 -0.55 8.43 8.10 3ir5B1 GLY 51 HA2 0.38 0.00 0.27 -0.51 4.01 4.15 3ir5B1 GLY 51 HA3 0.61 0.10 0.29 -0.51 4.01 4.49 3ir5B1 PHE 52 H 0.51 0.21 0.07 -0.55 8.34 8.57 3ir5B1 PHE 52 HA 0.24 0.05 0.70 -0.75 4.62 4.86 3ir5B1 PHE 52 HB2 0.20 0.11 -0.05 -0.04 3.15 3.37 3ir5B1 PHE 52 HB3 0.19 -0.08 0.11 -0.04 3.06 3.24 3ir5B1 PHE 52 HD2 0.32 0.07 0.05 -0.04 7.28 7.67 3ir5B1 PHE 52 HE2 0.67 -0.11 -0.05 -0.04 7.38 7.84 3ir5B1 PHE 52 HZ 0.61 0.22 0.08 -0.04 7.32 8.19 3ir5B1 PRO 53 HA -0.21 0.16 0.42 -0.51 4.44 4.30 3ir5B1 PRO 53 HB2 -0.43 0.05 -0.11 -0.04 2.28 1.74 3ir5B1 PRO 53 HB3 -1.34 -0.05 -0.07 -0.04 2.02 0.52 3ir5B1 PRO 53 HG2 -0.28 -0.00 -0.09 -0.04 2.03 1.62 3ir5B1 PRO 53 HG3 -0.45 0.03 0.02 -0.04 2.03 1.59 3ir5B1 PRO 53 HD2 -0.22 0.18 0.40 -0.04 3.68 4.00 3ir5B1 PRO 53 HD3 -0.22 0.08 0.20 -0.04 3.65 3.67 3ir5B1 THR 54 H 0.06 0.61 0.25 -0.55 8.28 8.66 3ir5B1 THR 54 HA 0.20 0.09 0.25 -0.75 4.39 4.18 3ir5B1 THR 54 HB 0.10 -0.04 0.19 -0.04 4.32 4.53 3ir5B1 THR 54 HG23 0.09 -0.04 -0.10 -0.04 1.22 1.13 3ir5B1 ASP 55 H 0.14 0.58 0.31 -0.55 8.40 8.89 3ir5B1 ASP 55 HA -0.04 -0.08 0.48 -0.75 4.63 4.23 3ir5B1 ASP 55 HB2 0.06 -0.05 -0.18 -0.04 2.71 2.49 3ir5B1 ASP 55 HB3 0.13 0.20 0.20 -0.04 2.70 3.18 3ir5B1 TRP 56 H 0.21 0.41 -0.04 -0.55 7.97 7.99 3ir5B1 TRP 56 HA -0.34 0.11 0.21 -0.75 4.62 3.85 3ir5B1 TRP 56 HB2 -0.21 0.00 -0.15 -0.04 3.23 2.84 3ir5B1 TRP 56 HB3 -0.20 0.14 -0.10 -0.04 3.23 3.03 3ir5B1 TRP 56 HD1 0.07 0.16 -0.09 -0.04 7.22 7.32 3ir5B1 TRP 56 HE1 0.14 -0.14 -0.09 -0.04 10.20 10.07 3ir5B1 TRP 56 HE3 -0.13 0.23 -0.20 -0.04 7.59 7.46 3ir5B1 TRP 56 HZ2 0.16 -0.05 -0.08 -0.04 7.44 7.43 3ir5B1 TRP 56 HZ3 -0.04 -0.04 -0.08 -0.04 7.13 6.93 3ir5B1 TRP 56 HH2 0.31 -0.03 -0.06 -0.04 7.19 7.37 3ir5B1 GLU 57 H -0.82 -0.01 -0.42 -0.55 8.60 6.81 3ir5B1 GLU 57 HA -0.61 0.22 0.52 -0.75 4.29 3.67 3ir5B1 GLU 57 HB2 -0.66 -0.10 0.03 -0.04 2.09 1.31 3ir5B1 GLU 57 HB3 -0.55 -0.01 0.06 -0.04 1.99 1.45 3ir5B1 GLU 57 HG2 -1.37 0.06 -0.01 -0.04 2.34 0.98 3ir5B1 GLU 57 HG3 -3.54 0.02 -0.10 -0.04 2.34 -1.32 3ir5B1 ASN 58 H -0.09 0.55 -0.33 -0.55 8.53 8.12 3ir5B1 ASN 58 HA -0.09 0.03 0.62 -0.75 4.76 4.56 3ir5B1 ASN 58 HB2 -0.05 -0.02 0.18 -0.04 2.88 2.95 3ir5B1 ASN 58 HB3 0.01 0.18 0.30 -0.04 2.79 3.24 3ir5B1 ASN 58 HD21 -0.07 -0.00 0.03 -0.04 7.03 6.95 3ir5B1 ASN 58 HD22 -0.06 0.06 0.07 -0.04 7.74 7.77 3ir5B1 GLN 59 H -0.09 0.33 0.21 -0.55 8.47 8.37 3ir5B1 GLN 59 HA -0.07 0.08 0.48 -0.75 4.36 4.09 3ir5B1 GLN 59 HB2 -0.08 -0.02 0.08 -0.04 2.15 2.08 3ir5B1 GLN 59 HB3 -0.14 0.11 0.10 -0.04 2.02 2.05 3ir5B1 GLN 59 HG2 -0.19 0.08 0.07 -0.04 2.40 2.31 3ir5B1 GLN 59 HG3 -0.40 0.06 0.02 -0.04 2.39 2.04 3ir5B1 GLN 59 HE21 -0.28 0.46 0.13 -0.04 6.97 7.25 3ir5B1 GLN 59 HE22 -0.47 -0.05 0.02 -0.04 7.69 7.15 3ir5B1 GLU 60 H -0.07 0.05 -0.17 -0.55 8.60 7.86 3ir5B1 GLU 60 HA -0.08 0.15 0.50 -0.75 4.29 4.11 3ir5B1 GLU 60 HB2 -0.06 -0.07 0.07 -0.04 2.09 2.00 3ir5B1 GLU 60 HB3 -0.06 0.04 -0.03 -0.04 1.99 1.90 3ir5B1 GLU 60 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 3ir5B1 GLU 60 HG3 -0.05 0.05 0.04 -0.04 2.34 2.34 3ir5B1 LYS 61 H -0.10 0.06 -0.30 -0.55 8.42 7.52 3ir5B1 LYS 61 HA -0.16 0.12 0.63 -0.75 4.32 4.17 3ir5B1 LYS 61 HB2 -0.18 -0.09 0.05 -0.04 1.87 1.61 3ir5B1 LYS 61 HB3 -0.23 0.06 0.16 -0.04 1.79 1.74 3ir5B1 LYS 61 HG2 -1.06 0.10 -0.23 -0.04 1.46 0.23 3ir5B1 LYS 61 HG3 -0.38 0.01 -0.06 -0.04 1.46 0.99 3ir5B1 LYS 61 HD2 -0.37 -0.01 -0.04 -0.04 1.69 1.24 3ir5B1 LYS 61 HD3 -0.21 -0.07 -0.00 -0.04 1.68 1.35 3ir5B1 LYS 61 HE2 -0.18 -0.05 0.06 -0.04 2.99 2.77 3ir5B1 LYS 61 HE3 -0.31 0.15 0.01 -0.04 2.99 2.80 3ir5B1 TYR 62 H -0.02 0.41 0.09 -0.55 8.29 8.22 3ir5B1 TYR 62 HA -0.05 0.23 0.68 -0.75 4.56 4.67 3ir5B1 TYR 62 HB2 -0.09 0.04 0.03 -0.04 3.06 3.01 3ir5B1 TYR 62 HB3 -0.06 0.03 0.00 -0.04 2.98 2.91 3ir5B1 TYR 62 HD2 -0.03 0.12 0.01 -0.04 7.15 7.21 3ir5B1 TYR 62 HE2 -0.03 0.01 -0.19 -0.04 6.85 6.61 3ir5B1 LYS 63 H -0.10 0.32 -0.20 -0.55 8.42 7.89 3ir5B1 LYS 63 HA -0.16 0.12 0.25 -0.75 4.32 3.78 3ir5B1 LYS 63 HB2 -0.28 0.14 -0.07 -0.04 1.87 1.62 3ir5B1 LYS 63 HB3 -0.26 -0.08 -0.09 -0.04 1.79 1.32 3ir5B1 LYS 63 HG2 -0.60 0.07 -0.57 -0.04 1.46 0.33 3ir5B1 LYS 63 HG3 -1.47 -0.07 -0.17 -0.04 1.46 -0.29 3ir5B1 LYS 63 HD2 -0.25 -0.01 -0.09 -0.04 1.69 1.30 3ir5B1 LYS 63 HD3 -0.22 0.13 -0.07 -0.04 1.68 1.49 3ir5B1 LYS 63 HE2 -0.23 0.17 -0.05 -0.04 2.99 2.84 3ir5B1 LYS 63 HE3 -0.26 -0.10 -0.05 -0.04 2.99 2.54 3ir5B1 GLY 64 H -0.13 -0.05 -0.10 -0.55 8.43 7.60 3ir5B1 GLY 64 HA2 -0.15 0.31 0.62 -0.51 4.01 4.27 3ir5B1 GLY 64 HA3 -0.19 -0.05 0.10 -0.51 4.01 3.35 3ir5B1 GLY 65 H -0.20 0.62 0.32 -0.55 8.43 8.62 3ir5B1 GLY 65 HA2 -0.09 -0.11 0.47 -0.51 4.01 3.77 3ir5B1 GLY 65 HA3 -0.08 0.11 0.63 -0.51 4.01 4.15 3ir5B1 TRP 66 H 0.36 0.59 0.34 -0.55 7.97 8.71 3ir5B1 TRP 66 HA 0.01 0.07 1.02 -0.75 4.62 4.96 3ir5B1 TRP 66 HB2 0.05 0.11 0.03 -0.04 3.23 3.38 3ir5B1 TRP 66 HB3 0.02 -0.02 0.01 -0.04 3.23 3.21 3ir5B1 TRP 66 HD1 0.08 0.06 -0.14 -0.04 7.22 7.18 3ir5B1 TRP 66 HE1 0.05 0.20 -0.14 -0.04 10.20 10.27 3ir5B1 TRP 66 HE3 0.02 -0.05 -0.35 -0.04 7.59 7.17 3ir5B1 TRP 66 HZ2 0.03 0.07 -0.30 -0.04 7.44 7.20 3ir5B1 TRP 66 HZ3 0.02 0.01 -0.24 -0.04 7.13 6.88 3ir5B1 TRP 66 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.04 3ir5B1 ILE 67 H 0.26 0.68 0.35 -0.55 8.25 9.00 3ir5B1 ILE 67 HA 0.11 0.19 0.83 -0.75 4.18 4.56 3ir5B1 ILE 67 HB 0.05 -0.02 -0.02 -0.04 1.89 1.87 3ir5B1 ILE 67 HG12 0.08 0.21 -0.15 -0.04 1.49 1.60 3ir5B1 ILE 67 HG13 0.08 -0.10 -0.33 -0.04 1.21 0.82 3ir5B1 ILE 67 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 3ir5B1 ILE 67 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 3ir5B1 ARG 68 H 0.07 0.19 0.10 -0.55 8.46 8.26 3ir5B1 ARG 68 HA 0.06 0.16 0.76 -0.75 4.34 4.57 3ir5B1 ARG 68 HB2 0.03 0.07 -0.03 -0.04 1.90 1.94 3ir5B1 ARG 68 HB3 0.03 -0.07 0.15 -0.04 1.80 1.87 3ir5B1 ARG 68 HG2 0.02 0.09 -0.24 -0.04 1.67 1.50 3ir5B1 ARG 68 HG3 0.01 0.07 -0.15 -0.04 1.67 1.56 3ir5B1 ARG 68 HD2 -0.00 0.20 -0.33 -0.04 3.22 3.05 3ir5B1 ARG 68 HD3 0.01 -0.09 -0.04 -0.04 3.22 3.06 3ir5B1 LYS 69 H 0.05 0.70 0.11 -0.55 8.42 8.72 3ir5B1 LYS 69 HA 0.03 0.10 0.41 -0.75 4.32 4.10 3ir5B1 LYS 69 HB2 0.03 0.15 0.08 -0.04 1.87 2.09 3ir5B1 LYS 69 HB3 0.02 -0.26 0.13 -0.04 1.79 1.64 3ir5B1 LYS 69 HG2 0.03 -0.05 0.00 -0.04 1.46 1.40 3ir5B1 LYS 69 HG3 0.04 0.07 -0.11 -0.04 1.46 1.42 3ir5B1 LYS 69 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.56 3ir5B1 LYS 69 HD3 0.06 0.18 -0.25 -0.04 1.68 1.63 3ir5B1 LYS 69 HE2 0.03 -0.10 -0.05 -0.04 2.99 2.83 3ir5B1 LYS 69 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 3ir5B1 ILE 70 H 0.02 0.13 0.16 -0.55 8.25 8.00 3ir5B1 ILE 70 HA 0.01 0.20 0.48 -0.75 4.18 4.11 3ir5B1 ILE 70 HB 0.01 -0.04 0.10 -0.04 1.89 1.91 3ir5B1 ILE 70 HG12 0.01 0.07 0.04 -0.04 1.49 1.57 3ir5B1 ILE 70 HG13 0.01 -0.05 0.11 -0.04 1.21 1.24 3ir5B1 ILE 70 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 3ir5B1 ILE 70 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 3ir5B1 ASN 71 H 0.01 0.02 -0.15 -0.55 8.53 7.87 3ir5B1 ASN 71 HA 0.01 0.17 0.55 -0.75 4.76 4.73 3ir5B1 ASN 71 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 3ir5B1 ASN 71 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 3ir5B1 ASN 71 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 3ir5B1 ASN 71 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 3ir5B1 GLY 72 H 0.01 0.30 -0.83 -0.55 8.43 7.36 3ir5B1 GLY 72 HA2 0.00 0.15 0.19 -0.51 4.01 3.84 3ir5B1 GLY 72 HA3 -0.00 0.11 0.51 -0.51 4.01 4.12 3ir5B1 LYS 73 H 0.01 -0.10 -0.43 -0.55 8.42 7.36 3ir5B1 LYS 73 HA 0.00 0.16 0.57 -0.75 4.32 4.30 3ir5B1 LYS 73 HB2 0.03 -0.12 -0.01 -0.04 1.87 1.72 3ir5B1 LYS 73 HB3 0.03 0.10 0.00 -0.04 1.79 1.89 3ir5B1 LYS 73 HG2 0.01 0.05 -0.13 -0.04 1.46 1.35 3ir5B1 LYS 73 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.37 3ir5B1 LYS 73 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3ir5B1 LYS 73 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.66 3ir5B1 LYS 73 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 3ir5B1 LYS 73 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3ir5B1 LEU 74 H 0.00 0.10 0.17 -0.55 8.37 8.09 3ir5B1 LEU 74 HA 0.10 0.27 0.76 -0.75 4.35 4.73 3ir5B1 LEU 74 HB2 -0.13 -0.07 0.13 -0.04 1.64 1.52 3ir5B1 LEU 74 HB3 -0.09 -0.02 -0.10 -0.04 1.64 1.39 3ir5B1 LEU 74 HG -0.28 0.01 -0.07 -0.04 1.64 1.25 3ir5B1 LEU 74 HD13 -0.04 0.09 -0.12 -0.04 0.93 0.82 3ir5B1 LEU 74 HD23 -0.45 -0.00 -0.16 -0.04 0.89 0.24 3ir5B1 GLN 75 H 0.34 0.59 0.32 -0.55 8.47 9.17 3ir5B1 GLN 75 HA 0.27 0.11 0.62 -0.75 4.36 4.61 3ir5B1 GLN 75 HB2 0.10 -0.02 -0.18 -0.04 2.15 2.01 3ir5B1 GLN 75 HB3 0.10 -0.01 -0.10 -0.04 2.02 1.97 3ir5B1 GLN 75 HG2 0.02 0.35 -0.33 -0.04 2.40 2.40 3ir5B1 GLN 75 HG3 0.04 -0.15 -0.10 -0.04 2.39 2.14 3ir5B1 GLN 75 HE21 0.00 -0.04 -0.13 -0.04 6.97 6.76 3ir5B1 GLN 75 HE22 -0.01 0.49 -0.26 -0.04 7.69 7.87 3ir5B1 PRO 76 HA -0.47 0.20 0.60 -0.51 4.44 4.27 3ir5B1 PRO 76 HB2 -0.22 0.04 0.06 -0.04 2.28 2.11 3ir5B1 PRO 76 HB3 -0.49 0.05 0.07 -0.04 2.02 1.61 3ir5B1 PRO 76 HG2 -0.28 0.09 -0.05 -0.04 2.03 1.75 3ir5B1 PRO 76 HG3 -0.96 0.02 -0.04 -0.04 2.03 1.00 3ir5B1 PRO 76 HD2 -0.06 0.14 0.10 -0.04 3.68 3.82 3ir5B1 PRO 76 HD3 0.07 0.09 0.11 -0.04 3.65 3.88 3ir5B1 ARG 77 H -0.15 0.83 0.22 -0.55 8.46 8.81 3ir5B1 ARG 77 HA -0.04 -0.05 0.21 -0.75 4.34 3.71 3ir5B1 ARG 77 HB2 -0.06 0.03 -0.24 -0.04 1.90 1.59 3ir5B1 ARG 77 HB3 -0.12 0.18 -0.37 -0.04 1.80 1.45 3ir5B1 ARG 77 HG2 -0.10 -0.00 -0.10 -0.04 1.67 1.43 3ir5B1 ARG 77 HG3 -0.05 -0.10 -0.05 -0.04 1.67 1.42 3ir5B1 ARG 77 HD2 -0.11 0.10 -0.16 -0.04 3.22 3.01 3ir5B1 ARG 77 HD3 -0.10 0.05 -0.07 -0.04 3.22 3.06 3ir5B1 MET 78 H -0.14 0.03 -0.53 -0.55 8.47 7.27 3ir5B1 MET 78 HA -0.06 0.08 0.32 -0.75 4.52 4.10 3ir5B1 MET 78 HB2 -0.12 -0.08 -0.04 -0.04 2.15 1.87 3ir5B1 MET 78 HB3 -0.04 -0.06 -0.16 -0.04 2.03 1.73 3ir5B1 MET 78 HG2 0.02 0.02 -0.04 -0.04 2.63 2.59 3ir5B1 MET 78 HG3 -0.09 0.20 -0.10 -0.04 2.56 2.53 3ir5B1 MET 78 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 3ir5B1 GLY 79 H -0.07 0.60 -0.36 -0.55 8.43 8.06 3ir5B1 GLY 79 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.65 3ir5B1 GLY 79 HA3 -0.02 0.11 0.74 -0.51 4.01 4.33 3ir5B1 ASN 80 H -0.01 0.04 0.11 -0.55 8.53 8.13 3ir5B1 ASN 80 HA -0.00 0.23 0.53 -0.75 4.76 4.77 3ir5B1 ASN 80 HB2 0.01 -0.08 0.22 -0.04 2.88 2.99 3ir5B1 ASN 80 HB3 0.02 0.11 0.13 -0.04 2.79 3.01 3ir5B1 ASN 80 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 3ir5B1 ASN 80 HD22 0.01 0.08 0.05 -0.04 7.74 7.83 3ir5B1 ARG 81 H -0.00 0.17 0.16 -0.55 8.46 8.24 3ir5B1 ARG 81 HA -0.04 0.17 0.33 -0.75 4.34 4.05 3ir5B1 ARG 81 HB2 -0.01 -0.07 0.12 -0.04 1.90 1.90 3ir5B1 ARG 81 HB3 -0.02 0.06 0.04 -0.04 1.80 1.83 3ir5B1 ARG 81 HG2 0.00 0.12 0.07 -0.04 1.67 1.82 3ir5B1 ARG 81 HG3 0.01 -0.05 0.15 -0.04 1.67 1.75 3ir5B1 ARG 81 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 3ir5B1 ARG 81 HD3 0.01 0.02 0.03 -0.04 3.22 3.23 3ir5B1 ALA 82 H -0.02 0.04 -0.17 -0.55 8.40 7.70 3ir5B1 ALA 82 HA -0.05 0.14 0.53 -0.75 4.34 4.19 3ir5B1 ALA 82 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3ir5B1 MET 83 H -0.03 -0.02 -0.18 -0.55 8.47 7.69 3ir5B1 MET 83 HA -0.03 0.05 0.35 -0.75 4.52 4.13 3ir5B1 MET 83 HB2 -0.02 0.00 0.07 -0.04 2.15 2.16 3ir5B1 MET 83 HB3 -0.02 0.19 0.04 -0.04 2.03 2.21 3ir5B1 MET 83 HG2 -0.01 0.07 0.05 -0.04 2.63 2.69 3ir5B1 MET 83 HG3 -0.01 -0.13 0.07 -0.04 2.56 2.45 3ir5B1 MET 83 HE3 -0.00 0.08 0.00 -0.04 2.10 2.14 3ir5B1 LEU 84 H -0.05 0.60 -0.37 -0.55 8.37 8.00 3ir5B1 LEU 84 HA -0.06 0.11 0.30 -0.75 4.35 3.95 3ir5B1 LEU 84 HB2 -0.06 0.14 -0.15 -0.04 1.64 1.53 3ir5B1 LEU 84 HB3 -0.08 0.02 -0.02 -0.04 1.64 1.52 3ir5B1 LEU 84 HG -0.06 -0.02 -0.04 -0.04 1.64 1.49 3ir5B1 LEU 84 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 3ir5B1 LEU 84 HD23 -0.09 -0.02 -0.22 -0.04 0.89 0.52 3ir5B1 LEU 85 H -0.10 0.38 -0.21 -0.55 8.37 7.90 3ir5B1 LEU 85 HA -0.24 -0.01 0.42 -0.75 4.35 3.77 3ir5B1 LEU 85 HB2 -0.11 0.20 0.29 -0.04 1.64 1.97 3ir5B1 LEU 85 HB3 -0.15 -0.02 -0.00 -0.04 1.64 1.43 3ir5B1 LEU 85 HG -0.23 -0.04 0.05 -0.04 1.64 1.38 3ir5B1 LEU 85 HD13 -0.20 0.01 0.04 -0.04 0.93 0.74 3ir5B1 LEU 85 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.74 3ir5B1 GLY 86 H -0.11 0.58 -0.26 -0.55 8.43 8.09 3ir5B1 GLY 86 HA2 -0.14 -0.04 0.41 -0.51 4.01 3.74 3ir5B1 GLY 86 HA3 -0.08 0.01 0.32 -0.51 4.01 3.75 3ir5B1 LYS 87 H -0.15 0.46 -0.61 -0.55 8.42 7.56 3ir5B1 LYS 87 HA -0.10 0.13 0.79 -0.75 4.32 4.39 3ir5B1 LYS 87 HB2 -0.10 0.11 0.09 -0.04 1.87 1.93 3ir5B1 LYS 87 HB3 -0.12 -0.06 0.19 -0.04 1.79 1.75 3ir5B1 LYS 87 HG2 -0.08 -0.06 -0.03 -0.04 1.46 1.25 3ir5B1 LYS 87 HG3 -0.07 0.26 -0.00 -0.04 1.46 1.61 3ir5B1 LYS 87 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 3ir5B1 LYS 87 HD3 -0.12 -0.09 0.06 -0.04 1.68 1.50 3ir5B1 LYS 87 HE2 0.01 -0.09 0.00 -0.04 2.99 2.88 3ir5B1 LYS 87 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 3ir5B1 ILE 88 H -0.35 0.44 -0.19 -0.55 8.25 7.60 3ir5B1 ILE 88 HA -0.17 0.10 0.34 -0.75 4.18 3.69 3ir5B1 ILE 88 HB -0.42 0.09 0.20 -0.04 1.89 1.72 3ir5B1 ILE 88 HG12 -0.26 0.00 0.01 -0.04 1.49 1.20 3ir5B1 ILE 88 HG13 -0.20 0.04 0.11 -0.04 1.21 1.12 3ir5B1 ILE 88 HG23 -0.86 -0.01 -0.05 -0.04 0.93 -0.03 3ir5B1 ILE 88 HD13 -1.04 -0.04 0.03 -0.04 0.88 -0.21 3ir5B1 PHE 89 H -0.56 0.14 -0.20 -0.55 8.34 7.18 3ir5B1 PHE 89 HA 0.01 0.05 0.40 -0.75 4.62 4.33 3ir5B1 PHE 89 HB2 -0.03 0.04 -0.01 -0.04 3.15 3.11 3ir5B1 PHE 89 HB3 -0.01 -0.02 0.07 -0.04 3.06 3.06 3ir5B1 PHE 89 HD2 -0.02 0.04 -0.00 -0.04 7.28 7.26 3ir5B1 PHE 89 HE2 -0.04 -0.01 -0.00 -0.04 7.38 7.28 3ir5B1 PHE 89 HZ -0.05 -0.03 -0.00 -0.04 7.32 7.20 3ir5B1 ALA 90 H -0.00 0.26 -0.62 -0.55 8.40 7.48 3ir5B1 ALA 90 HA 0.02 0.03 0.43 -0.75 4.34 4.07 3ir5B1 ALA 90 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 3ir5B1 ASN 91 H -0.03 0.12 0.07 -0.55 8.53 8.14 3ir5B1 ASN 91 HA -0.10 0.17 0.51 -0.75 4.76 4.59 3ir5B1 ASN 91 HB2 -0.04 0.12 0.19 -0.04 2.88 3.11 3ir5B1 ASN 91 HB3 -0.04 -0.07 0.22 -0.04 2.79 2.86 3ir5B1 ASN 91 HD21 0.02 -0.08 0.12 -0.04 7.03 7.05 3ir5B1 ASN 91 HD22 -0.00 0.44 0.29 -0.04 7.74 8.43 3ir5B1 PRO 92 HA -0.14 0.08 0.48 -0.51 4.44 4.35 3ir5B1 PRO 92 HB2 -0.30 0.00 0.07 -0.04 2.28 2.01 3ir5B1 PRO 92 HB3 -0.18 0.01 0.16 -0.04 2.02 1.97 3ir5B1 PRO 92 HG2 -1.32 0.04 0.07 -0.04 2.03 0.77 3ir5B1 PRO 92 HG3 -0.33 0.01 0.11 -0.04 2.03 1.78 3ir5B1 PRO 92 HD2 -0.25 0.03 0.30 -0.04 3.68 3.72 3ir5B1 PRO 92 HD3 -0.17 0.29 0.38 -0.04 3.65 4.11 3ir5B1 HIS 93 H -0.28 0.02 -0.24 -0.55 8.41 7.37 3ir5B1 HIS 93 HA -0.02 0.23 0.87 -0.75 4.63 4.95 3ir5B1 HIS 93 HB2 0.01 -0.03 -0.06 -0.04 3.26 3.15 3ir5B1 HIS 93 HB3 0.01 0.13 0.04 -0.04 3.20 3.33 3ir5B1 HIS 93 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.86 3ir5B1 HIS 93 HE1 -0.03 -0.06 -0.07 -0.04 7.75 7.55 3ir5B1 LEU 94 H 0.01 0.08 -0.25 -0.55 8.37 7.66 3ir5B1 LEU 94 HA 0.09 0.03 0.29 -0.75 4.35 4.01 3ir5B1 LEU 94 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.68 3ir5B1 LEU 94 HB3 0.00 0.02 0.02 -0.04 1.64 1.64 3ir5B1 LEU 94 HG 0.05 0.23 -0.11 -0.04 1.64 1.77 3ir5B1 LEU 94 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3ir5B1 LEU 94 HD23 -0.08 -0.04 -0.03 -0.04 0.89 0.70 3ir5B1 PRO 95 HA 0.17 0.06 0.53 -0.51 4.44 4.70 3ir5B1 PRO 95 HB2 -0.15 -0.02 -0.03 -0.04 2.28 2.05 3ir5B1 PRO 95 HB3 0.09 0.10 0.07 -0.04 2.02 2.24 3ir5B1 PRO 95 HG2 0.23 -0.08 0.06 -0.04 2.03 2.20 3ir5B1 PRO 95 HG3 0.01 0.07 0.02 -0.04 2.03 2.10 3ir5B1 PRO 95 HD2 0.10 -0.05 0.13 -0.04 3.68 3.82 3ir5B1 PRO 95 HD3 0.14 0.29 0.09 -0.04 3.65 4.12 3ir5B1 GLY 96 H 0.07 0.09 0.14 -0.55 8.43 8.18 3ir5B1 GLY 96 HA2 0.08 0.23 0.63 -0.51 4.01 4.44 3ir5B1 GLY 96 HA3 0.05 -0.00 0.32 -0.51 4.01 3.86 3ir5B1 ILE 97 H 0.02 0.20 0.14 -0.55 8.25 8.06 3ir5B1 ILE 97 HA 0.11 0.14 0.37 -0.75 4.18 4.04 3ir5B1 ILE 97 HB -0.17 0.06 0.13 -0.04 1.89 1.87 3ir5B1 ILE 97 HG12 -0.28 -0.05 0.01 -0.04 1.49 1.14 3ir5B1 ILE 97 HG13 -0.13 0.01 -0.22 -0.04 1.21 0.83 3ir5B1 ILE 97 HG23 -0.08 0.00 -0.01 -0.04 0.93 0.80 3ir5B1 ILE 97 HD13 -0.58 0.01 0.11 -0.04 0.88 0.38 3ir5B1 ASP 98 H 0.03 0.08 -0.28 -0.55 8.40 7.68 3ir5B1 ASP 98 HA 0.06 0.03 0.26 -0.75 4.63 4.22 3ir5B1 ASP 98 HB2 0.01 0.02 -0.04 -0.04 2.71 2.66 3ir5B1 ASP 98 HB3 0.01 0.06 -0.02 -0.04 2.70 2.72 3ir5B1 ASP 99 H 0.06 0.36 -0.50 -0.55 8.40 7.77 3ir5B1 ASP 99 HA 0.03 0.10 0.48 -0.75 4.63 4.49 3ir5B1 ASP 99 HB2 -0.17 0.16 0.04 -0.04 2.71 2.70 3ir5B1 ASP 99 HB3 -0.06 0.03 0.06 -0.04 2.70 2.69 3ir5B1 TYR 100 H 0.26 0.26 -0.40 -0.55 8.29 7.85 3ir5B1 TYR 100 HA 0.23 0.04 0.69 -0.75 4.56 4.77 3ir5B1 TYR 100 HB2 0.26 0.04 0.26 -0.04 3.06 3.57 3ir5B1 TYR 100 HB3 0.77 0.03 0.05 -0.04 2.98 3.78 3ir5B1 TYR 100 HD2 -0.38 0.02 -0.03 -0.04 7.15 6.73 3ir5B1 TYR 100 HE2 0.04 0.09 -0.14 -0.04 6.85 6.79 3ir5B1 TYR 101 H 0.36 0.48 0.17 -0.55 8.29 8.75 3ir5B1 TYR 101 HA 0.12 0.02 0.18 -0.75 4.56 4.12 3ir5B1 TYR 101 HB2 0.16 0.00 -0.33 -0.04 3.06 2.86 3ir5B1 TYR 101 HB3 0.26 0.38 -0.02 -0.04 2.98 3.56 3ir5B1 TYR 101 HD2 0.53 0.09 -0.46 -0.04 7.15 7.26 3ir5B1 TYR 101 HE2 0.26 0.09 -0.03 -0.04 6.85 7.13 3ir5B1 GLU 102 H 0.16 0.12 0.03 -0.55 8.60 8.37 3ir5B1 GLU 102 HA -0.12 0.13 0.66 -0.75 4.29 4.21 3ir5B1 GLU 102 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 3ir5B1 GLU 102 HB3 0.08 -0.02 0.13 -0.04 1.99 2.14 3ir5B1 GLU 102 HG2 -0.02 0.13 -0.13 -0.04 2.34 2.28 3ir5B1 GLU 102 HG3 -0.11 -0.01 0.04 -0.04 2.34 2.23 3ir5B1 PRO 103 HA 0.02 0.09 0.40 -0.51 4.44 4.44 3ir5B1 PRO 103 HB2 0.04 0.03 -0.06 -0.04 2.28 2.25 3ir5B1 PRO 103 HB3 -0.01 0.07 -0.02 -0.04 2.02 2.02 3ir5B1 PRO 103 HG2 -0.08 -0.14 0.03 -0.04 2.03 1.80 3ir5B1 PRO 103 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 3ir5B1 PRO 103 HD2 -0.22 -0.01 0.27 -0.04 3.68 3.68 3ir5B1 PRO 103 HD3 -0.33 0.32 0.26 -0.04 3.65 3.87 3ir5B1 PHE 104 H -0.46 0.23 0.25 -0.55 8.34 7.80 3ir5B1 PHE 104 HA -0.04 0.08 1.06 -0.75 4.62 4.96 3ir5B1 PHE 104 HB2 -0.24 0.04 0.10 -0.04 3.15 3.01 3ir5B1 PHE 104 HB3 -0.04 0.02 -0.10 -0.04 3.06 2.90 3ir5B1 PHE 104 HD2 -0.12 0.16 -0.14 -0.04 7.28 7.13 3ir5B1 PHE 104 HE2 0.32 0.06 0.02 -0.04 7.38 7.73 3ir5B1 PHE 104 HZ 0.23 -0.01 -0.00 -0.04 7.32 7.49 3ir5B1 ASP 105 H -0.02 0.65 0.39 -0.55 8.40 8.87 3ir5B1 ASP 105 HA 0.07 0.15 0.75 -0.75 4.63 4.85 3ir5B1 ASP 105 HB2 0.05 -0.02 -0.17 -0.04 2.71 2.53 3ir5B1 ASP 105 HB3 0.03 0.01 -0.09 -0.04 2.70 2.61 3ir5B1 PHE 106 H 0.16 0.20 0.19 -0.55 8.34 8.34 3ir5B1 PHE 106 HA -0.08 0.33 0.90 -0.75 4.62 5.02 3ir5B1 PHE 106 HB2 -0.95 -0.05 -0.02 -0.04 3.15 2.09 3ir5B1 PHE 106 HB3 -0.41 0.04 -0.21 -0.04 3.06 2.44 3ir5B1 PHE 106 HD2 0.04 0.02 -0.25 -0.04 7.28 7.04 3ir5B1 PHE 106 HE2 0.19 0.02 -0.08 -0.04 7.38 7.47 3ir5B1 PHE 106 HZ 0.06 0.01 -0.07 -0.04 7.32 7.27 3ir5B1 ASP 107 H 0.01 0.59 0.09 -0.55 8.40 8.54 3ir5B1 ASP 107 HA 0.04 0.11 0.66 -0.75 4.63 4.69 3ir5B1 ASP 107 HB2 0.02 -0.02 0.28 -0.04 2.71 2.95 3ir5B1 ASP 107 HB3 0.04 -0.07 0.17 -0.04 2.70 2.80 3ir5B1 TYR 108 H 0.08 0.47 0.01 -0.55 8.29 8.31 3ir5B1 TYR 108 HA 0.12 0.09 0.36 -0.75 4.56 4.37 3ir5B1 TYR 108 HB2 0.05 0.01 0.08 -0.04 3.06 3.16 3ir5B1 TYR 108 HB3 0.11 0.03 0.02 -0.04 2.98 3.10 3ir5B1 TYR 108 HD2 0.09 0.02 0.06 -0.04 7.15 7.28 3ir5B1 TYR 108 HE2 0.10 0.01 0.03 -0.04 6.85 6.94 3ir5B1 GLN 109 H 0.14 0.14 -0.15 -0.55 8.47 8.06 3ir5B1 GLN 109 HA -0.01 0.09 0.38 -0.75 4.36 4.07 3ir5B1 GLN 109 HB2 0.05 0.01 0.04 -0.04 2.15 2.20 3ir5B1 GLN 109 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 3ir5B1 GLN 109 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.32 3ir5B1 GLN 109 HG3 -0.02 0.06 0.02 -0.04 2.39 2.40 3ir5B1 GLN 109 HE21 -0.59 0.04 -0.02 -0.04 6.97 6.36 3ir5B1 GLN 109 HE22 -0.35 -0.02 -0.05 -0.04 7.69 7.23 3ir5B1 ASN 110 H 0.10 0.35 -0.57 -0.55 8.53 7.87 3ir5B1 ASN 110 HA 0.07 0.06 0.44 -0.75 4.76 4.57 3ir5B1 ASN 110 HB2 0.05 -0.06 0.11 -0.04 2.88 2.94 3ir5B1 ASN 110 HB3 0.06 0.18 0.07 -0.04 2.79 3.06 3ir5B1 ASN 110 HD21 0.03 -0.08 0.08 -0.04 7.03 7.02 3ir5B1 ASN 110 HD22 0.04 0.42 0.08 -0.04 7.74 8.24 3ir5B1 LEU 111 H 0.18 0.47 -0.23 -0.55 8.37 8.25 3ir5B1 LEU 111 HA 0.05 0.06 0.33 -0.75 4.35 4.05 3ir5B1 LEU 111 HB2 0.20 0.07 0.05 -0.04 1.64 1.92 3ir5B1 LEU 111 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 3ir5B1 LEU 111 HG 0.14 -0.02 0.01 -0.04 1.64 1.73 3ir5B1 LEU 111 HD13 0.17 -0.02 0.01 -0.04 0.93 1.05 3ir5B1 LEU 111 HD23 0.04 -0.03 -0.21 -0.04 0.89 0.66 3ir5B1 HIS 112 H 0.33 0.06 -0.44 -0.55 8.41 7.82 3ir5B1 HIS 112 HA 0.03 0.14 0.65 -0.75 4.63 4.70 3ir5B1 HIS 112 HB2 0.04 0.05 0.13 -0.04 3.26 3.44 3ir5B1 HIS 112 HB3 0.03 -0.01 -0.00 -0.04 3.20 3.17 3ir5B1 HIS 112 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 3ir5B1 HIS 112 HE1 0.04 -0.02 -0.08 -0.04 7.75 7.64 3ir5B1 THR 113 H 0.13 0.58 0.11 -0.55 8.28 8.55 3ir5B1 THR 113 HA 0.06 0.20 0.77 -0.75 4.39 4.67 3ir5B1 THR 113 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 3ir5B1 THR 113 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.20 3ir5B1 ALA 114 H 0.06 0.25 -0.34 -0.55 8.40 7.82 3ir5B1 ALA 114 HA 0.03 -0.03 0.41 -0.75 4.34 3.99 3ir5B1 ALA 114 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3ir5B1 PRO 115 HA 0.02 0.03 0.50 -0.51 4.44 4.47 3ir5B1 PRO 115 HB2 0.01 0.09 0.02 -0.04 2.28 2.36 3ir5B1 PRO 115 HB3 0.02 -0.00 0.14 -0.04 2.02 2.13 3ir5B1 PRO 115 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 3ir5B1 PRO 115 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 3ir5B1 PRO 115 HD2 0.02 0.02 0.22 -0.04 3.68 3.89 3ir5B1 PRO 115 HD3 0.02 0.13 0.22 -0.04 3.65 3.99 3ir5B1 GLU 116 H 0.01 0.06 0.16 -0.55 8.60 8.28 3ir5B1 GLU 116 HA 0.01 0.06 0.41 -0.75 4.29 4.01 3ir5B1 GLU 116 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 3ir5B1 GLU 116 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 3ir5B1 GLU 116 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3ir5B1 GLU 116 HG3 0.01 0.05 -0.38 -0.04 2.34 1.97 3ir5B1 GLY 117 H 0.01 0.09 0.17 -0.55 8.43 8.15 3ir5B1 GLY 117 HA2 0.01 0.00 0.31 -0.51 4.01 3.81 3ir5B1 GLY 117 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 3ir5B1 SER 118 H 0.01 0.07 -0.03 -0.55 8.46 7.96 3ir5B1 SER 118 HA 0.01 0.07 0.51 -0.75 4.49 4.32 3ir5B1 SER 118 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 3ir5B1 SER 118 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 3ir5B1 LYS 119 H 0.01 0.13 0.14 -0.55 8.42 8.14 3ir5B1 LYS 119 HA 0.00 0.16 0.59 -0.75 4.32 4.32 3ir5B1 LYS 119 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 3ir5B1 LYS 119 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 3ir5B1 LYS 119 HG2 0.00 0.02 0.01 -0.04 1.46 1.46 3ir5B1 LYS 119 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 3ir5B1 LYS 119 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3ir5B1 LYS 119 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3ir5B1 LYS 119 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 3ir5B1 LYS 119 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 3ir5B1 SER 120 H 0.01 0.22 -0.31 -0.55 8.46 7.83 3ir5B1 SER 120 HA 0.00 0.08 0.48 -0.75 4.49 4.30 3ir5B1 SER 120 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 3ir5B1 SER 120 HB3 0.01 0.08 -0.16 -0.04 3.93 3.81 3ir5B1 GLN 121 H 0.00 0.08 0.08 -0.55 8.47 8.08 3ir5B1 GLN 121 HA 0.01 0.07 0.39 -0.75 4.36 4.08 3ir5B1 GLN 121 HB2 0.00 -0.05 0.12 -0.04 2.15 2.19 3ir5B1 GLN 121 HB3 0.00 -0.05 0.09 -0.04 2.02 2.02 3ir5B1 GLN 121 HG2 0.00 0.26 0.00 -0.04 2.40 2.62 3ir5B1 GLN 121 HG3 0.00 -0.07 0.05 -0.04 2.39 2.34 3ir5B1 GLN 121 HE21 0.00 -0.15 -0.01 -0.04 6.97 6.78 3ir5B1 GLN 121 HE22 0.01 0.81 0.01 -0.04 7.69 8.48 3ir5B1 PRO 122 HA 0.02 0.05 0.52 -0.51 4.44 4.52 3ir5B1 PRO 122 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 3ir5B1 PRO 122 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 3ir5B1 PRO 122 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 3ir5B1 PRO 122 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 3ir5B1 PRO 122 HD2 0.01 0.01 0.23 -0.04 3.68 3.89 3ir5B1 PRO 122 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 3ir5B1 ILE 123 H 0.02 0.23 0.18 -0.55 8.25 8.13 3ir5B1 ILE 123 HA 0.02 0.14 0.64 -0.75 4.18 4.23 3ir5B1 ILE 123 HB 0.01 0.12 -0.28 -0.04 1.89 1.70 3ir5B1 ILE 123 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 3ir5B1 ILE 123 HG13 0.00 -0.22 0.08 -0.04 1.21 1.02 3ir5B1 ILE 123 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 3ir5B1 ILE 123 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 3ir5B1 ALA 124 H 0.00 0.20 0.06 -0.55 8.40 8.12 3ir5B1 ALA 124 HA 0.02 0.21 0.89 -0.75 4.34 4.71 3ir5B1 ALA 124 HB3 -0.08 -0.04 -0.15 -0.04 1.41 1.10 3ir5B1 ARG 125 H 0.04 0.16 0.15 -0.55 8.46 8.26 3ir5B1 ARG 125 HA 0.12 0.20 0.70 -0.75 4.34 4.61 3ir5B1 ARG 125 HB2 0.03 -0.06 0.08 -0.04 1.90 1.91 3ir5B1 ARG 125 HB3 0.03 0.16 0.11 -0.04 1.80 2.07 3ir5B1 ARG 125 HG2 0.04 0.05 -0.05 -0.04 1.67 1.66 3ir5B1 ARG 125 HG3 0.03 -0.05 -0.14 -0.04 1.67 1.47 3ir5B1 ARG 125 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 3ir5B1 ARG 125 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 3ir5B1 PRO 126 HA -0.37 0.27 0.85 -0.51 4.44 4.68 3ir5B1 PRO 126 HB2 -0.27 -0.01 -0.03 -0.04 2.28 1.93 3ir5B1 PRO 126 HB3 -0.50 0.02 0.05 -0.04 2.02 1.55 3ir5B1 PRO 126 HG2 -0.05 0.23 0.07 -0.04 2.03 2.23 3ir5B1 PRO 126 HG3 -0.03 -0.04 -0.03 -0.04 2.03 1.89 3ir5B1 PRO 126 HD2 0.06 0.13 0.24 -0.04 3.68 4.06 3ir5B1 PRO 126 HD3 0.23 0.15 0.16 -0.04 3.65 4.14 3ir5B1 ARG 127 H -0.18 0.75 0.40 -0.55 8.46 8.88 3ir5B1 ARG 127 HA -0.04 0.21 0.82 -0.75 4.34 4.58 3ir5B1 ARG 127 HB2 -0.02 0.01 -0.21 -0.04 1.90 1.64 3ir5B1 ARG 127 HB3 -0.03 -0.07 -0.16 -0.04 1.80 1.49 3ir5B1 ARG 127 HG2 0.00 -0.02 -0.44 -0.04 1.67 1.18 3ir5B1 ARG 127 HG3 -0.01 0.04 -0.39 -0.04 1.67 1.27 3ir5B1 ARG 127 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.11 3ir5B1 ARG 127 HD3 0.01 0.07 -0.12 -0.04 3.22 3.14 3ir5B1 SER 128 H -0.02 0.62 0.13 -0.55 8.46 8.65 3ir5B1 SER 128 HA 0.03 0.25 0.69 -0.75 4.49 4.70 3ir5B1 SER 128 HB2 -0.03 0.15 0.08 -0.04 3.95 4.11 3ir5B1 SER 128 HB3 -0.04 -0.12 0.21 -0.04 3.93 3.94 3ir5B1 LEU 129 H 0.01 0.79 0.28 -0.55 8.37 8.91 3ir5B1 LEU 129 HA 0.04 0.15 0.54 -0.75 4.35 4.32 3ir5B1 LEU 129 HB2 0.05 0.06 -0.16 -0.04 1.64 1.54 3ir5B1 LEU 129 HB3 0.13 -0.04 0.02 -0.04 1.64 1.72 3ir5B1 LEU 129 HG 0.04 -0.06 -0.38 -0.04 1.64 1.19 3ir5B1 LEU 129 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.77 3ir5B1 LEU 129 HD23 0.07 0.01 -0.10 -0.04 0.89 0.82 3ir5B1 ILE 130 H -0.11 -0.06 -0.21 -0.55 8.25 7.33 3ir5B1 ILE 130 HA -0.52 0.22 0.80 -0.75 4.18 3.92 3ir5B1 ILE 130 HB -0.25 -0.06 0.06 -0.04 1.89 1.60 3ir5B1 ILE 130 HG12 -0.28 -0.03 -0.01 -0.04 1.49 1.13 3ir5B1 ILE 130 HG13 -0.41 0.01 0.03 -0.04 1.21 0.81 3ir5B1 ILE 130 HG23 -0.53 0.02 -0.06 -0.04 0.93 0.32 3ir5B1 ILE 130 HD13 -1.08 0.03 -0.03 -0.04 0.88 -0.24 3ir5B1 THR 131 H -0.09 -0.15 -0.05 -0.55 8.28 7.44 3ir5B1 THR 131 HA -0.08 0.33 0.97 -0.75 4.39 4.86 3ir5B1 THR 131 HB -0.05 0.07 0.06 -0.04 4.32 4.37 3ir5B1 THR 131 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 3ir5B1 GLY 132 H -0.03 0.23 0.04 -0.55 8.43 8.13 3ir5B1 GLY 132 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 3ir5B1 GLY 132 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 3ir5B1 GLU 133 H -0.02 -0.12 -0.33 -0.55 8.60 7.58 3ir5B1 GLU 133 HA -0.01 0.17 0.58 -0.75 4.29 4.28 3ir5B1 GLU 133 HB2 -0.02 -0.05 -0.02 -0.04 2.09 1.96 3ir5B1 GLU 133 HB3 -0.01 0.03 0.10 -0.04 1.99 2.06 3ir5B1 GLU 133 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.13 3ir5B1 GLU 133 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.25 3ir5B1 ARG 134 H -0.01 0.10 0.15 -0.55 8.46 8.16 3ir5B1 ARG 134 HA -0.01 0.17 0.54 -0.75 4.34 4.28 3ir5B1 ARG 134 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 3ir5B1 ARG 134 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 3ir5B1 ARG 134 HG2 -0.00 -0.04 -0.10 -0.04 1.67 1.49 3ir5B1 ARG 134 HG3 -0.01 -0.04 -0.56 -0.04 1.67 1.02 3ir5B1 ARG 134 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 3ir5B1 ARG 134 HD3 -0.01 0.26 0.11 -0.04 3.22 3.54 3ir5B1 MET 135 H -0.03 0.81 0.24 -0.55 8.47 8.95 3ir5B1 MET 135 HA -0.03 0.09 0.81 -0.75 4.52 4.64 3ir5B1 MET 135 HB2 -0.07 0.02 -0.21 -0.04 2.15 1.85 3ir5B1 MET 135 HB3 -0.06 0.01 -0.15 -0.04 2.03 1.78 3ir5B1 MET 135 HG2 -0.03 0.01 -0.06 -0.04 2.63 2.52 3ir5B1 MET 135 HG3 -0.03 -0.04 -0.28 -0.04 2.56 2.17 3ir5B1 MET 135 HE3 0.00 0.04 -0.03 -0.04 2.10 2.07 3ir5B1 ALA 136 H -0.02 0.16 0.08 -0.55 8.40 8.08 3ir5B1 ALA 136 HA -0.00 0.09 0.43 -0.75 4.34 4.09 3ir5B1 ALA 136 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3ir5B1 LYS 137 H -0.03 0.13 -0.21 -0.55 8.42 7.76 3ir5B1 LYS 137 HA -0.00 0.10 0.48 -0.75 4.32 4.14 3ir5B1 LYS 137 HB2 0.01 0.17 -0.32 -0.04 1.87 1.69 3ir5B1 LYS 137 HB3 -0.00 -0.08 -0.18 -0.04 1.79 1.49 3ir5B1 LYS 137 HG2 0.04 0.13 -0.28 -0.04 1.46 1.30 3ir5B1 LYS 137 HG3 0.04 0.01 0.05 -0.04 1.46 1.51 3ir5B1 LYS 137 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 3ir5B1 LYS 137 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.49 3ir5B1 LYS 137 HE2 0.09 0.08 -0.05 -0.04 2.99 3.07 3ir5B1 LYS 137 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.99 3ir5B1 ILE 138 H -0.01 0.21 0.10 -0.55 8.25 8.00 3ir5B1 ILE 138 HA -0.15 0.08 0.74 -0.75 4.18 4.09 3ir5B1 ILE 138 HB 0.00 0.02 0.15 -0.04 1.89 2.03 3ir5B1 ILE 138 HG12 -0.55 0.01 -0.04 -0.04 1.49 0.88 3ir5B1 ILE 138 HG13 -0.18 -0.03 -0.01 -0.04 1.21 0.95 3ir5B1 ILE 138 HG23 -0.24 -0.00 -0.05 -0.04 0.93 0.60 3ir5B1 ILE 138 HD13 -0.85 0.01 -0.02 -0.04 0.88 -0.02 3ir5B1 GLU 139 H -0.14 0.14 0.17 -0.55 8.60 8.22 3ir5B1 GLU 139 HA -0.10 0.25 0.93 -0.75 4.29 4.60 3ir5B1 GLU 139 HB2 -0.13 -0.01 0.04 -0.04 2.09 1.94 3ir5B1 GLU 139 HB3 -0.13 0.02 0.13 -0.04 1.99 1.97 3ir5B1 GLU 139 HG2 -0.01 0.06 -0.27 -0.04 2.34 2.08 3ir5B1 GLU 139 HG3 -0.04 0.06 -0.34 -0.04 2.34 1.98 3ir5B1 LYS 140 H -0.51 0.16 0.07 -0.55 8.42 7.58 3ir5B1 LYS 140 HA -2.31 0.10 0.48 -0.75 4.32 1.84 3ir5B1 LYS 140 HB2 -0.41 0.10 -0.36 -0.04 1.87 1.16 3ir5B1 LYS 140 HB3 -0.11 -0.14 -0.04 -0.04 1.79 1.45 3ir5B1 LYS 140 HG2 -0.04 0.13 0.13 -0.04 1.46 1.63 3ir5B1 LYS 140 HG3 -0.47 -0.03 0.19 -0.04 1.46 1.11 3ir5B1 LYS 140 HD2 -0.10 -0.07 -0.01 -0.04 1.69 1.47 3ir5B1 LYS 140 HD3 0.05 -0.02 -0.14 -0.04 1.68 1.52 3ir5B1 LYS 140 HE2 0.18 0.28 -0.08 -0.04 2.99 3.32 3ir5B1 LYS 140 HE3 0.04 -0.11 0.04 -0.04 2.99 2.92 3ir5B1 GLY 141 H -0.04 0.31 0.25 -0.55 8.43 8.40 3ir5B1 GLY 141 HA2 -0.18 0.17 0.57 -0.51 4.01 4.07 3ir5B1 GLY 141 HA3 0.29 0.01 0.28 -0.51 4.01 4.08 3ir5B1 PRO 142 HA -0.33 0.21 0.50 -0.51 4.44 4.31 3ir5B1 PRO 142 HB2 -1.38 0.02 0.01 -0.04 2.28 0.89 3ir5B1 PRO 142 HB3 -1.00 0.12 0.07 -0.04 2.02 1.18 3ir5B1 PRO 142 HG2 -0.87 -0.02 0.04 -0.04 2.03 1.14 3ir5B1 PRO 142 HG3 -0.98 0.10 0.03 -0.04 2.03 1.14 3ir5B1 PRO 142 HD2 -0.59 0.07 0.19 -0.04 3.68 3.31 3ir5B1 PRO 142 HD3 -2.48 0.17 0.08 -0.04 3.65 1.38 3ir5B1 ASN 143 H -0.18 0.09 -0.33 -0.55 8.53 7.57 3ir5B1 ASN 143 HA 0.01 0.21 0.80 -0.75 4.76 5.02 3ir5B1 ASN 143 HB2 -0.25 0.03 -0.08 -0.04 2.88 2.54 3ir5B1 ASN 143 HB3 -0.25 0.01 0.05 -0.04 2.79 2.56 3ir5B1 ASN 143 HD21 0.20 -0.09 0.05 -0.04 7.03 7.15 3ir5B1 ASN 143 HD22 0.12 0.09 0.17 -0.04 7.74 8.09 3ir5B1 TRP 144 H 0.29 0.40 -0.26 -0.55 7.97 7.86 3ir5B1 TRP 144 HA -0.01 0.05 0.29 -0.75 4.62 4.19 3ir5B1 TRP 144 HB2 0.05 0.02 0.21 -0.04 3.23 3.46 3ir5B1 TRP 144 HB3 0.07 0.05 0.07 -0.04 3.23 3.38 3ir5B1 TRP 144 HD1 0.05 0.03 -0.08 -0.04 7.22 7.18 3ir5B1 TRP 144 HE1 0.04 -0.01 -0.04 -0.04 10.20 10.14 3ir5B1 TRP 144 HE3 0.02 -0.08 -0.19 -0.04 7.59 7.29 3ir5B1 TRP 144 HZ2 0.02 0.03 -0.11 -0.04 7.44 7.34 3ir5B1 TRP 144 HZ3 0.04 0.02 -0.27 -0.04 7.13 6.88 3ir5B1 TRP 144 HH2 -0.00 0.11 -0.21 -0.04 7.19 7.05 3ir5B1 GLU 145 H 0.21 0.04 -0.23 -0.55 8.60 8.08 3ir5B1 GLU 145 HA 0.05 0.44 0.71 -0.75 4.29 4.74 3ir5B1 GLU 145 HB2 0.15 -0.07 0.07 -0.04 2.09 2.20 3ir5B1 GLU 145 HB3 0.11 0.05 0.19 -0.04 1.99 2.30 3ir5B1 GLU 145 HG2 0.19 0.12 0.03 -0.04 2.34 2.64 3ir5B1 GLU 145 HG3 0.27 -0.06 0.02 -0.04 2.34 2.54 3ir5B1 ASP 146 H 0.01 0.47 -0.40 -0.55 8.40 7.93 3ir5B1 ASP 146 HA 0.12 -0.13 0.35 -0.75 4.63 4.21 3ir5B1 ASP 146 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 3ir5B1 ASP 146 HB3 -0.07 0.03 0.04 -0.04 2.70 2.66 3ir5B1 ASP 147 H 0.19 0.03 0.14 -0.55 8.40 8.22 3ir5B1 ASP 147 HA 0.10 -0.00 0.31 -0.75 4.63 4.29 3ir5B1 ASP 147 HB2 0.04 0.09 -0.18 -0.04 2.71 2.62 3ir5B1 ASP 147 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 3ir5B1 LEU 148 H 0.04 0.10 -0.08 -0.55 8.37 7.88 3ir5B1 LEU 148 HA 0.02 0.05 0.23 -0.75 4.35 3.90 3ir5B1 LEU 148 HB2 0.02 0.15 -0.02 -0.04 1.64 1.74 3ir5B1 LEU 148 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 3ir5B1 LEU 148 HG -0.04 -0.12 -0.25 -0.04 1.64 1.19 3ir5B1 LEU 148 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.76 3ir5B1 LEU 148 HD23 -0.07 0.04 -0.01 -0.04 0.89 0.80 3ir5B1 GLY 149 H 0.01 0.41 -0.41 -0.55 8.43 7.90 3ir5B1 GLY 149 HA2 -0.03 0.04 0.63 -0.51 4.01 4.15 3ir5B1 GLY 149 HA3 -0.08 0.08 0.25 -0.51 4.01 3.76 3ir5B1 GLY 150 H 0.03 0.25 0.12 -0.55 8.43 8.28 3ir5B1 GLY 150 HA2 0.07 -0.05 0.31 -0.51 4.01 3.83 3ir5B1 GLY 150 HA3 0.08 0.17 0.69 -0.51 4.01 4.44 3ir5B1 GLU 151 H 0.07 0.11 0.12 -0.55 8.60 8.36 3ir5B1 GLU 151 HA 0.09 0.13 0.50 -0.75 4.29 4.25 3ir5B1 GLU 151 HB2 0.06 -0.05 0.09 -0.04 2.09 2.15 3ir5B1 GLU 151 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 3ir5B1 GLU 151 HG2 0.06 0.05 0.05 -0.04 2.34 2.46 3ir5B1 GLU 151 HG3 0.06 0.02 0.10 -0.04 2.34 2.48 3ir5B1 PHE 152 H 0.21 0.21 0.21 -0.55 8.34 8.41 3ir5B1 PHE 152 HA 0.01 0.15 0.37 -0.75 4.62 4.40 3ir5B1 PHE 152 HB2 0.01 0.13 0.17 -0.04 3.15 3.42 3ir5B1 PHE 152 HB3 0.00 -0.07 0.16 -0.04 3.06 3.11 3ir5B1 PHE 152 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.14 3ir5B1 PHE 152 HE2 -0.05 0.03 -0.11 -0.04 7.38 7.21 3ir5B1 PHE 152 HZ -0.17 0.06 -0.06 -0.04 7.32 7.11 3ir5B1 ASP 153 H 0.12 0.10 -0.15 -0.55 8.40 7.93 3ir5B1 ASP 153 HA -0.15 0.09 0.26 -0.75 4.63 4.08 3ir5B1 ASP 153 HB2 0.03 -0.01 -0.06 -0.04 2.71 2.63 3ir5B1 ASP 153 HB3 -0.00 0.05 0.02 -0.04 2.70 2.74 3ir5B1 LYS 154 H -0.01 0.31 -0.66 -0.55 8.42 7.50 3ir5B1 LYS 154 HA -0.01 0.13 0.62 -0.75 4.32 4.31 3ir5B1 LYS 154 HB2 0.04 -0.11 0.03 -0.04 1.87 1.78 3ir5B1 LYS 154 HB3 0.04 0.12 0.06 -0.04 1.79 1.98 3ir5B1 LYS 154 HG2 0.05 0.01 -0.06 -0.04 1.46 1.42 3ir5B1 LYS 154 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 3ir5B1 LYS 154 HD2 0.11 0.05 -0.06 -0.04 1.69 1.75 3ir5B1 LYS 154 HD3 0.11 0.03 -0.01 -0.04 1.68 1.76 3ir5B1 LYS 154 HE2 0.09 0.01 0.02 -0.04 2.99 3.07 3ir5B1 LYS 154 HE3 0.08 -0.17 0.08 -0.04 2.99 2.94 3ir5B1 LEU 155 H -0.04 0.49 -0.01 -0.55 8.37 8.27 3ir5B1 LEU 155 HA 0.02 -0.03 0.37 -0.75 4.35 3.97 3ir5B1 LEU 155 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.56 3ir5B1 LEU 155 HB3 0.00 0.08 -0.23 -0.04 1.64 1.45 3ir5B1 LEU 155 HG 0.05 -0.01 -0.32 -0.04 1.64 1.32 3ir5B1 LEU 155 HD13 0.05 0.02 -0.29 -0.04 0.93 0.67 3ir5B1 LEU 155 HD23 0.08 0.05 -0.06 -0.04 0.89 0.91 3ir5B1 ALA 156 H -0.38 0.90 -0.08 -0.55 8.40 8.29 3ir5B1 ALA 156 HA 0.01 0.02 0.34 -0.75 4.34 3.95 3ir5B1 ALA 156 HB3 -1.04 -0.02 -0.02 -0.04 1.41 0.30 3ir5B1 LYS 157 H -0.06 0.33 -0.88 -0.55 8.42 7.26 3ir5B1 LYS 157 HA -0.02 0.04 0.34 -0.75 4.32 3.93 3ir5B1 LYS 157 HB2 0.00 0.05 -0.05 -0.04 1.87 1.84 3ir5B1 LYS 157 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 3ir5B1 LYS 157 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 3ir5B1 LYS 157 HG3 -0.03 0.17 0.08 -0.04 1.46 1.64 3ir5B1 LYS 157 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3ir5B1 LYS 157 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 3ir5B1 LYS 157 HE2 0.00 -0.03 0.09 -0.04 2.99 3.01 3ir5B1 LYS 157 HE3 0.00 -0.05 0.01 -0.04 2.99 2.92 3ir5B1 ASP 158 H 0.08 0.28 -0.62 -0.55 8.40 7.59 3ir5B1 ASP 158 HA 0.02 0.02 0.36 -0.75 4.63 4.28 3ir5B1 ASP 158 HB2 0.13 0.15 0.20 -0.04 2.71 3.14 3ir5B1 ASP 158 HB3 0.29 -0.00 0.05 -0.04 2.70 3.00 3ir5B1 LYS 159 H -0.08 0.11 0.21 -0.55 8.42 8.10 3ir5B1 LYS 159 HA -0.04 0.12 0.39 -0.75 4.32 4.05 3ir5B1 LYS 159 HB2 -0.13 0.00 0.06 -0.04 1.87 1.76 3ir5B1 LYS 159 HB3 -0.21 -0.04 0.04 -0.04 1.79 1.54 3ir5B1 LYS 159 HG2 -0.16 0.19 -0.18 -0.04 1.46 1.27 3ir5B1 LYS 159 HG3 -0.11 0.01 -0.13 -0.04 1.46 1.19 3ir5B1 LYS 159 HD2 -0.05 -0.00 0.14 -0.04 1.69 1.74 3ir5B1 LYS 159 HD3 -0.07 -0.03 0.05 -0.04 1.68 1.58 3ir5B1 LYS 159 HE2 -0.06 -0.05 0.10 -0.04 2.99 2.94 3ir5B1 LYS 159 HE3 -0.06 0.03 0.05 -0.04 2.99 2.97 3ir5B1 ASN 160 H -0.12 0.02 -0.51 -0.55 8.53 7.37 3ir5B1 ASN 160 HA -0.21 0.14 0.48 -0.75 4.76 4.42 3ir5B1 ASN 160 HB2 -0.69 -0.03 -0.05 -0.04 2.88 2.07 3ir5B1 ASN 160 HB3 -1.03 0.07 0.08 -0.04 2.79 1.87 3ir5B1 ASN 160 HD21 -0.13 0.03 -0.06 -0.04 7.03 6.84 3ir5B1 ASN 160 HD22 -0.19 -0.02 -0.05 -0.04 7.74 7.43 3ir5B1 PHE 161 H 0.13 0.75 -0.34 -0.55 8.34 8.33 3ir5B1 PHE 161 HA 0.14 0.09 0.63 -0.75 4.62 4.73 3ir5B1 PHE 161 HB2 0.05 0.32 0.06 -0.04 3.15 3.53 3ir5B1 PHE 161 HB3 0.06 -0.08 0.07 -0.04 3.06 3.07 3ir5B1 PHE 161 HD2 0.10 0.01 0.02 -0.04 7.28 7.37 3ir5B1 PHE 161 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 3ir5B1 PHE 161 HZ 0.06 0.06 -0.00 -0.04 7.32 7.39 3ir5B1 ASP 162 H 0.04 0.26 -0.42 -0.55 8.40 7.74 3ir5B1 ASP 162 HA 0.07 -0.03 0.39 -0.75 4.63 4.30 3ir5B1 ASP 162 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 3ir5B1 ASP 162 HB3 0.01 -0.06 -0.03 -0.04 2.70 2.58 3ir5B1 ASN 163 H 0.05 0.10 0.18 -0.55 8.53 8.31 3ir5B1 ASN 163 HA 0.04 -0.04 0.32 -0.75 4.76 4.33 3ir5B1 ASN 163 HB2 0.03 0.34 0.07 -0.04 2.88 3.27 3ir5B1 ASN 163 HB3 0.03 -0.07 0.19 -0.04 2.79 2.90 3ir5B1 ASN 163 HD21 -0.00 -0.02 -0.09 -0.04 7.03 6.88 3ir5B1 ASN 163 HD22 -0.00 0.10 -0.16 -0.04 7.74 7.64 3ir5B1 ILE 164 H 0.14 0.41 -0.25 -0.55 8.25 8.01 3ir5B1 ILE 164 HA 0.14 0.16 0.97 -0.75 4.18 4.69 3ir5B1 ILE 164 HB 0.44 0.14 -0.05 -0.04 1.89 2.38 3ir5B1 ILE 164 HG12 0.13 -0.07 -0.21 -0.04 1.49 1.30 3ir5B1 ILE 164 HG13 0.14 0.25 -0.59 -0.04 1.21 0.97 3ir5B1 ILE 164 HG23 0.36 -0.03 -0.23 -0.04 0.93 1.00 3ir5B1 ILE 164 HD13 0.16 -0.02 -0.20 -0.04 0.88 0.78 3ir5B1 GLN 165 H 0.13 0.19 0.07 -0.55 8.47 8.31 3ir5B1 GLN 165 HA 0.06 0.08 0.65 -0.75 4.36 4.40 3ir5B1 GLN 165 HB2 0.06 0.05 0.17 -0.04 2.15 2.38 3ir5B1 GLN 165 HB3 0.04 -0.03 0.19 -0.04 2.02 2.19 3ir5B1 GLN 165 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 3ir5B1 GLN 165 HG3 0.03 0.01 0.09 -0.04 2.39 2.47 3ir5B1 GLN 165 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 3ir5B1 GLN 165 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 3ir5B1 LYS 166 H 0.05 0.31 0.16 -0.55 8.42 8.37 3ir5B1 LYS 166 HA 0.34 0.18 0.60 -0.75 4.32 4.69 3ir5B1 LYS 166 HB2 -0.53 -0.01 0.09 -0.04 1.87 1.37 3ir5B1 LYS 166 HB3 -0.47 0.12 0.01 -0.04 1.79 1.41 3ir5B1 LYS 166 HG2 -0.07 0.01 0.11 -0.04 1.46 1.47 3ir5B1 LYS 166 HG3 -0.07 -0.07 -0.15 -0.04 1.46 1.12 3ir5B1 LYS 166 HD2 -0.63 -0.02 -0.02 -0.04 1.69 0.99 3ir5B1 LYS 166 HD3 -0.26 0.11 0.02 -0.04 1.68 1.51 3ir5B1 LYS 166 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.83 3ir5B1 LYS 166 HE3 -0.11 -0.09 -0.08 -0.04 2.99 2.66 3ir5B1 ALA 167 H 0.03 0.09 -0.20 -0.55 8.40 7.77 3ir5B1 ALA 167 HA 0.05 0.08 0.34 -0.75 4.34 4.06 3ir5B1 ALA 167 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3ir5B1 MET 168 H -0.12 0.15 -0.20 -0.55 8.47 7.75 3ir5B1 MET 168 HA -0.16 0.02 0.29 -0.75 4.52 3.92 3ir5B1 MET 168 HB2 -0.27 0.03 0.09 -0.04 2.15 1.95 3ir5B1 MET 168 HB3 -0.19 -0.04 0.09 -0.04 2.03 1.84 3ir5B1 MET 168 HG2 -0.47 0.05 0.00 -0.04 2.63 2.17 3ir5B1 MET 168 HG3 -1.38 0.11 -0.25 -0.04 2.56 0.99 3ir5B1 MET 168 HE3 -0.26 0.02 -0.03 -0.04 2.10 1.79 3ir5B1 TYR 169 H -0.10 0.33 -0.54 -0.55 8.29 7.42 3ir5B1 TYR 169 HA -0.05 0.21 0.61 -0.75 4.56 4.58 3ir5B1 TYR 169 HB2 0.23 0.06 0.05 -0.04 3.06 3.36 3ir5B1 TYR 169 HB3 0.17 0.04 0.12 -0.04 2.98 3.26 3ir5B1 TYR 169 HD2 0.28 0.12 0.04 -0.04 7.15 7.55 3ir5B1 TYR 169 HE2 0.15 0.08 0.01 -0.04 6.85 7.05 3ir5B1 SER 170 H -0.40 0.51 -0.20 -0.55 8.46 7.83 3ir5B1 SER 170 HA -1.16 0.11 0.61 -0.75 4.49 3.30 3ir5B1 SER 170 HB2 -0.28 -0.11 0.14 -0.04 3.95 3.66 3ir5B1 SER 170 HB3 -0.70 -0.02 0.07 -0.04 3.93 3.23 3ir5B1 GLN 171 H -0.20 0.28 -0.43 -0.55 8.47 7.58 3ir5B1 GLN 171 HA -0.04 0.05 0.65 -0.75 4.36 4.26 3ir5B1 GLN 171 HB2 -0.09 0.19 0.14 -0.04 2.15 2.36 3ir5B1 GLN 171 HB3 -0.03 -0.10 0.03 -0.04 2.02 1.89 3ir5B1 GLN 171 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 3ir5B1 GLN 171 HG3 -0.11 0.01 -0.04 -0.04 2.39 2.22 3ir5B1 GLN 171 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 3ir5B1 GLN 171 HE22 -0.08 -0.02 -0.06 -0.04 7.69 7.49 3ir5B1 PHE 172 H 0.14 0.14 0.17 -0.55 8.34 8.23 3ir5B1 PHE 172 HA -0.04 0.12 0.32 -0.75 4.62 4.27 3ir5B1 PHE 172 HB2 -0.03 0.02 0.16 -0.04 3.15 3.27 3ir5B1 PHE 172 HB3 -0.02 -0.08 0.14 -0.04 3.06 3.05 3ir5B1 PHE 172 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 3ir5B1 PHE 172 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.32 3ir5B1 PHE 172 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 3ir5B1 GLU 173 H 0.08 0.01 -0.17 -0.55 8.60 7.97 3ir5B1 GLU 173 HA -0.20 0.11 0.42 -0.75 4.29 3.86 3ir5B1 GLU 173 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 3ir5B1 GLU 173 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3ir5B1 GLU 173 HG2 0.05 0.02 0.01 -0.04 2.34 2.37 3ir5B1 GLU 173 HG3 0.09 0.04 0.03 -0.04 2.34 2.46 3ir5B1 ASN 174 H -0.06 0.39 -0.32 -0.55 8.53 7.99 3ir5B1 ASN 174 HA 0.01 0.14 0.88 -0.75 4.76 5.04 3ir5B1 ASN 174 HB2 -0.04 0.14 0.14 -0.04 2.88 3.08 3ir5B1 ASN 174 HB3 0.05 -0.04 0.14 -0.04 2.79 2.90 3ir5B1 ASN 174 HD21 -0.10 -0.12 0.03 -0.04 7.03 6.80 3ir5B1 ASN 174 HD22 -0.17 0.50 0.16 -0.04 7.74 8.19 3ir5B1 THR 175 H -0.14 0.29 -0.32 -0.55 8.28 7.57 3ir5B1 THR 175 HA -0.02 0.04 0.37 -0.75 4.39 4.03 3ir5B1 THR 175 HB -0.25 0.01 0.09 -0.04 4.32 4.13 3ir5B1 THR 175 HG23 -0.09 -0.03 -0.17 -0.04 1.22 0.89 3ir5B1 PHE 176 H -0.16 0.24 0.25 -0.55 8.34 8.12 3ir5B1 PHE 176 HA -0.07 0.08 0.58 -0.75 4.62 4.46 3ir5B1 PHE 176 HB2 -0.09 -0.06 0.01 -0.04 3.15 2.98 3ir5B1 PHE 176 HB3 -0.03 0.20 -0.30 -0.04 3.06 2.88 3ir5B1 PHE 176 HD2 -0.12 0.10 -0.20 -0.04 7.28 7.02 3ir5B1 PHE 176 HE2 -0.68 -0.06 -0.11 -0.04 7.38 6.49 3ir5B1 PHE 176 HZ -1.00 -0.07 -0.06 -0.04 7.32 6.15 3ir5B1 MET 177 H 0.07 0.32 0.22 -0.55 8.47 8.53 3ir5B1 MET 177 HA -0.19 0.35 0.75 -0.75 4.52 4.67 3ir5B1 MET 177 HB2 -0.17 -0.01 0.12 -0.04 2.15 2.05 3ir5B1 MET 177 HB3 -0.14 0.04 -0.15 -0.04 2.03 1.74 3ir5B1 MET 177 HG2 -0.08 -0.03 -0.06 -0.04 2.63 2.42 3ir5B1 MET 177 HG3 -0.27 -0.01 -0.24 -0.04 2.56 2.00 3ir5B1 MET 177 HE3 0.06 0.00 -0.07 -0.04 2.10 2.05 3ir5B1 MET 178 H -0.15 0.53 0.36 -0.55 8.47 8.65 3ir5B1 MET 178 HA -0.26 0.18 0.70 -0.75 4.52 4.39 3ir5B1 MET 178 HB2 -0.00 0.03 0.11 -0.04 2.15 2.25 3ir5B1 MET 178 HB3 -0.01 0.09 -0.13 -0.04 2.03 1.93 3ir5B1 MET 178 HG2 0.02 0.01 -0.12 -0.04 2.63 2.50 3ir5B1 MET 178 HG3 0.04 -0.07 -0.31 -0.04 2.56 2.19 3ir5B1 MET 178 HE3 0.07 0.01 -0.09 -0.04 2.10 2.05 3ir5B1 TYR 179 H 0.02 0.28 0.19 -0.55 8.29 8.23 3ir5B1 TYR 179 HA 0.08 0.25 1.15 -0.75 4.56 5.28 3ir5B1 TYR 179 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 3ir5B1 TYR 179 HB3 0.04 -0.10 -0.04 -0.04 2.98 2.84 3ir5B1 TYR 179 HD2 0.06 0.11 -0.17 -0.04 7.15 7.11 3ir5B1 TYR 179 HE2 0.06 -0.01 -0.13 -0.04 6.85 6.73 3ir5B1 LEU 180 H 0.23 0.72 0.24 -0.55 8.37 9.01 3ir5B1 LEU 180 HA 0.20 0.26 0.97 -0.75 4.35 5.03 3ir5B1 LEU 180 HB2 0.14 0.01 -0.11 -0.04 1.64 1.64 3ir5B1 LEU 180 HB3 0.21 -0.04 0.11 -0.04 1.64 1.88 3ir5B1 LEU 180 HG 0.21 -0.03 -0.22 -0.04 1.64 1.57 3ir5B1 LEU 180 HD13 -0.11 0.03 -0.06 -0.04 0.93 0.75 3ir5B1 LEU 180 HD23 0.30 -0.01 -0.08 -0.04 0.89 1.06 3ir5B1 PRO 181 HA 0.12 0.12 0.79 -0.51 4.44 4.95 3ir5B1 PRO 181 HB2 0.12 0.02 -0.07 -0.04 2.28 2.30 3ir5B1 PRO 181 HB3 0.06 -0.14 0.01 -0.04 2.02 1.91 3ir5B1 PRO 181 HG2 0.26 0.09 0.05 -0.04 2.03 2.38 3ir5B1 PRO 181 HG3 0.15 -0.04 -0.03 -0.04 2.03 2.07 3ir5B1 PRO 181 HD2 0.29 0.24 0.13 -0.04 3.68 4.30 3ir5B1 PRO 181 HD3 0.19 0.01 -0.21 -0.04 3.65 3.61 3ir5B1 ARG 182 H 0.16 0.71 0.43 -0.55 8.46 9.22 3ir5B1 ARG 182 HA 0.27 0.08 0.62 -0.75 4.34 4.55 3ir5B1 ARG 182 HB2 0.16 0.02 0.10 -0.04 1.90 2.14 3ir5B1 ARG 182 HB3 0.25 0.07 -0.24 -0.04 1.80 1.84 3ir5B1 ARG 182 HG2 0.14 0.04 0.06 -0.04 1.67 1.87 3ir5B1 ARG 182 HG3 0.02 0.05 -0.10 -0.04 1.67 1.61 3ir5B1 ARG 182 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 3ir5B1 ARG 182 HD3 0.24 -0.02 -0.11 -0.04 3.22 3.29 3ir5B1 LEU 183 H 0.15 0.22 0.12 -0.55 8.37 8.31 3ir5B1 LEU 183 HA 0.16 0.53 0.87 -0.75 4.35 5.15 3ir5B1 LEU 183 HB2 0.15 -0.24 0.22 -0.04 1.64 1.73 3ir5B1 LEU 183 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.66 3ir5B1 LEU 183 HG 0.16 0.20 -0.18 -0.04 1.64 1.78 3ir5B1 LEU 183 HD13 0.24 -0.04 -0.05 -0.04 0.93 1.05 3ir5B1 LEU 183 HD23 0.14 -0.04 -0.20 -0.04 0.89 0.75 3ir5B1 CYS 184 H 0.06 0.02 0.21 -0.55 8.50 8.24 3ir5B1 CYS 184 HA -0.15 0.09 0.67 -0.75 4.58 4.43 3ir5B1 CYS 184 HB2 -0.21 0.06 0.19 -0.04 2.97 2.97 3ir5B1 CYS 184 HB3 -0.20 -0.05 0.19 -0.04 2.97 2.87 3ir5B1 GLU 185 H -0.27 0.09 0.20 -0.55 8.60 8.07 3ir5B1 GLU 185 HA -0.01 0.21 0.55 -0.75 4.29 4.29 3ir5B1 GLU 185 HB2 -0.25 -0.09 0.08 -0.04 2.09 1.79 3ir5B1 GLU 185 HB3 -0.07 -0.15 0.13 -0.04 1.99 1.86 3ir5B1 GLU 185 HG2 -0.70 0.01 0.10 -0.04 2.34 1.71 3ir5B1 GLU 185 HG3 -1.31 0.05 0.06 -0.04 2.34 1.11 3ir5B1 HIS 186 H -0.39 -0.04 -0.09 -0.55 8.41 7.34 3ir5B1 HIS 186 HA -0.09 -0.04 0.32 -0.75 4.63 4.07 3ir5B1 HIS 186 HB2 -0.25 0.18 -0.22 -0.04 3.26 2.93 3ir5B1 HIS 186 HB3 -0.21 0.25 0.23 -0.04 3.20 3.42 3ir5B1 HIS 186 HD2 -0.01 0.20 -0.23 -0.04 6.97 6.88 3ir5B1 HIS 186 HE1 -0.08 0.24 -0.00 -0.04 7.75 7.87 3ir5B1 CYS 187 H -0.04 -0.20 -0.19 -0.55 8.50 7.52 3ir5B1 CYS 187 HA 0.05 0.18 0.22 -0.75 4.58 4.27 3ir5B1 CYS 187 HB2 0.10 -0.13 -0.18 -0.04 2.97 2.71 3ir5B1 CYS 187 HB3 0.13 0.52 -0.25 -0.04 2.97 3.32 3ir5B1 LEU 188 H 0.02 0.62 0.29 -0.55 8.37 8.75 3ir5B1 LEU 188 HA -0.12 0.12 0.64 -0.75 4.35 4.24 3ir5B1 LEU 188 HB2 -0.07 0.01 0.06 -0.04 1.64 1.59 3ir5B1 LEU 188 HB3 -0.19 -0.07 0.03 -0.04 1.64 1.36 3ir5B1 LEU 188 HG -0.10 0.11 -0.05 -0.04 1.64 1.57 3ir5B1 LEU 188 HD13 -0.18 -0.02 -0.12 -0.04 0.93 0.58 3ir5B1 LEU 188 HD23 -0.78 0.01 -0.12 -0.04 0.89 -0.03 3ir5B1 ASN 189 H 0.06 0.59 -0.04 -0.55 8.53 8.58 3ir5B1 ASN 189 HA 0.04 0.17 0.70 -0.75 4.76 4.92 3ir5B1 ASN 189 HB2 -0.12 -0.03 -0.19 -0.04 2.88 2.50 3ir5B1 ASN 189 HB3 -0.07 -0.01 0.02 -0.04 2.79 2.69 3ir5B1 ASN 189 HD21 -2.29 -0.09 -0.04 -0.04 7.03 4.57 3ir5B1 ASN 189 HD22 -0.75 0.55 0.19 -0.04 7.74 7.69 3ir5B1 PRO 190 HA 0.22 -0.07 0.38 -0.51 4.44 4.46 3ir5B1 PRO 190 HB2 0.07 -0.26 -0.10 -0.04 2.28 1.95 3ir5B1 PRO 190 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 3ir5B1 PRO 190 HG2 0.14 -0.03 -0.08 -0.04 2.03 2.01 3ir5B1 PRO 190 HG3 0.07 0.10 -0.15 -0.04 2.03 2.01 3ir5B1 PRO 190 HD2 0.11 0.27 -0.35 -0.04 3.68 3.66 3ir5B1 PRO 190 HD3 0.07 0.38 -0.66 -0.04 3.65 3.40 3ir5B1 ALA 191 H 0.19 0.10 0.16 -0.55 8.40 8.31 3ir5B1 ALA 191 HA -0.34 0.21 0.44 -0.75 4.34 3.89 3ir5B1 ALA 191 HB3 -0.28 0.04 0.04 -0.04 1.41 1.17 3ir5B1 CYS 192 H 0.01 0.02 -0.15 -0.55 8.50 7.84 3ir5B1 CYS 192 HA -0.05 0.12 0.31 -0.75 4.58 4.21 3ir5B1 CYS 192 HB2 -0.02 -0.01 -0.13 -0.04 2.97 2.77 3ir5B1 CYS 192 HB3 -0.03 0.03 -0.00 -0.04 2.97 2.93 3ir5B1 VAL 193 H 0.04 0.08 -0.42 -0.55 8.24 7.40 3ir5B1 VAL 193 HA 0.05 -0.03 0.23 -0.75 4.13 3.63 3ir5B1 VAL 193 HB 0.12 0.16 -0.11 -0.04 2.12 2.25 3ir5B1 VAL 193 HG13 0.10 0.07 -0.17 -0.04 0.97 0.93 3ir5B1 VAL 193 HG23 0.04 -0.05 -0.29 -0.04 0.95 0.62 3ir5B1 ALA 194 H 0.05 0.19 -0.53 -0.55 8.40 7.56 3ir5B1 ALA 194 HA 0.08 0.08 0.44 -0.75 4.34 4.19 3ir5B1 ALA 194 HB3 -0.01 0.02 0.01 -0.04 1.41 1.40 3ir5B1 THR 195 H -0.08 0.33 -0.31 -0.55 8.28 7.68 3ir5B1 THR 195 HA -0.08 0.23 0.77 -0.75 4.39 4.56 3ir5B1 THR 195 HB -0.08 -0.05 -0.01 -0.04 4.32 4.15 3ir5B1 THR 195 HG23 -0.24 0.04 -0.07 -0.04 1.22 0.91 3ir5B1 CYS 196 H 0.02 0.35 -0.37 -0.55 8.50 7.95 3ir5B1 CYS 196 HA 0.09 0.04 0.78 -0.75 4.58 4.74 3ir5B1 CYS 196 HB2 0.06 -0.01 0.03 -0.04 2.97 3.02 3ir5B1 CYS 196 HB3 0.07 0.19 0.17 -0.04 2.97 3.35 3ir5B1 PRO 197 HA 0.00 0.16 0.35 -0.51 4.44 4.45 3ir5B1 PRO 197 HB2 -0.24 -0.03 0.03 -0.04 2.28 2.00 3ir5B1 PRO 197 HB3 -0.24 0.08 0.07 -0.04 2.02 1.89 3ir5B1 PRO 197 HG2 -0.18 0.07 0.06 -0.04 2.03 1.94 3ir5B1 PRO 197 HG3 -0.10 0.14 0.00 -0.04 2.03 2.04 3ir5B1 PRO 197 HD2 0.31 -0.11 0.21 -0.04 3.68 4.05 3ir5B1 PRO 197 HD3 0.08 0.40 0.38 -0.04 3.65 4.47 3ir5B1 SER 198 H 0.35 -0.06 -0.16 -0.55 8.46 8.04 3ir5B1 SER 198 HA 0.21 0.25 0.69 -0.75 4.49 4.89 3ir5B1 SER 198 HB2 0.18 0.15 0.11 -0.04 3.95 4.35 3ir5B1 SER 198 HB3 0.54 0.01 0.07 -0.04 3.93 4.50 3ir5B1 GLY 199 H 0.12 0.27 -0.32 -0.55 8.43 7.95 3ir5B1 GLY 199 HA2 0.09 0.15 0.32 -0.51 4.01 4.05 3ir5B1 GLY 199 HA3 0.08 0.13 0.39 -0.51 4.01 4.10 3ir5B1 ALA 200 H 0.10 -0.08 -0.24 -0.55 8.40 7.64 3ir5B1 ALA 200 HA 0.10 0.20 0.41 -0.75 4.34 4.29 3ir5B1 ALA 200 HB3 0.05 0.02 -0.14 -0.04 1.41 1.30 3ir5B1 ILE 201 H 0.09 0.06 -0.23 -0.55 8.25 7.63 3ir5B1 ILE 201 HA 0.01 0.30 1.06 -0.75 4.18 4.80 3ir5B1 ILE 201 HB 0.04 0.02 -0.08 -0.04 1.89 1.83 3ir5B1 ILE 201 HG12 0.00 0.00 -0.19 -0.04 1.49 1.27 3ir5B1 ILE 201 HG13 0.04 -0.15 -0.12 -0.04 1.21 0.95 3ir5B1 ILE 201 HG23 -0.05 0.00 -0.28 -0.04 0.93 0.56 3ir5B1 ILE 201 HD13 0.01 0.03 -0.24 -0.04 0.88 0.64 3ir5B1 TYR 202 H -0.30 0.53 0.31 -0.55 8.29 8.28 3ir5B1 TYR 202 HA 0.02 0.15 0.63 -0.75 4.56 4.61 3ir5B1 TYR 202 HB2 0.01 0.04 0.02 -0.04 3.06 3.09 3ir5B1 TYR 202 HB3 0.01 0.14 -0.27 -0.04 2.98 2.82 3ir5B1 TYR 202 HD2 -0.01 0.10 -0.42 -0.04 7.15 6.77 3ir5B1 TYR 202 HE2 -0.05 -0.06 -0.09 -0.04 6.85 6.60 3ir5B1 LYS 203 H 0.17 0.25 0.10 -0.55 8.42 8.39 3ir5B1 LYS 203 HA -0.01 0.15 0.73 -0.75 4.32 4.43 3ir5B1 LYS 203 HB2 0.06 -0.04 -0.06 -0.04 1.87 1.79 3ir5B1 LYS 203 HB3 0.09 -0.01 0.05 -0.04 1.79 1.88 3ir5B1 LYS 203 HG2 0.07 0.05 -0.24 -0.04 1.46 1.30 3ir5B1 LYS 203 HG3 0.03 0.07 -0.24 -0.04 1.46 1.28 3ir5B1 LYS 203 HD2 0.04 0.04 -0.03 -0.04 1.69 1.71 3ir5B1 LYS 203 HD3 0.10 -0.06 -0.04 -0.04 1.68 1.63 3ir5B1 LYS 203 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.80 3ir5B1 LYS 203 HE3 0.09 -0.09 -0.01 -0.04 2.99 2.94 3ir5B1 ARG 204 H 0.01 0.74 0.14 -0.55 8.46 8.80 3ir5B1 ARG 204 HA 0.18 0.04 0.50 -0.75 4.34 4.30 3ir5B1 ARG 204 HB2 -0.00 -0.12 0.13 -0.04 1.90 1.87 3ir5B1 ARG 204 HB3 0.04 -0.07 0.04 -0.04 1.80 1.76 3ir5B1 ARG 204 HG2 0.11 -0.01 0.00 -0.04 1.67 1.73 3ir5B1 ARG 204 HG3 0.07 0.03 -0.00 -0.04 1.67 1.72 3ir5B1 ARG 204 HD2 -0.28 -0.04 -0.07 -0.04 3.22 2.79 3ir5B1 ARG 204 HD3 -0.14 0.14 -0.02 -0.04 3.22 3.16 3ir5B1 GLU 205 H 0.06 0.12 0.20 -0.55 8.60 8.44 3ir5B1 GLU 205 HA 0.06 0.17 0.40 -0.75 4.29 4.16 3ir5B1 GLU 205 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 3ir5B1 GLU 205 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 3ir5B1 GLU 205 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.15 3ir5B1 GLU 205 HG3 0.01 0.01 0.08 -0.04 2.34 2.39 3ir5B1 GLU 206 H 0.02 0.02 0.00 -0.55 8.60 8.10 3ir5B1 GLU 206 HA 0.00 0.15 0.43 -0.75 4.29 4.12 3ir5B1 GLU 206 HB2 0.03 0.08 0.10 -0.04 2.09 2.26 3ir5B1 GLU 206 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 3ir5B1 GLU 206 HG2 0.03 -0.05 -0.10 -0.04 2.34 2.18 3ir5B1 GLU 206 HG3 0.04 0.17 0.01 -0.04 2.34 2.52 3ir5B1 ASP 207 H 0.02 -0.07 -0.26 -0.55 8.40 7.54 3ir5B1 ASP 207 HA 0.02 0.38 0.90 -0.75 4.63 5.17 3ir5B1 ASP 207 HB2 0.01 -0.04 0.14 -0.04 2.71 2.78 3ir5B1 ASP 207 HB3 0.03 0.09 -0.16 -0.04 2.70 2.62 3ir5B1 GLY 208 H 0.04 0.37 -0.01 -0.55 8.43 8.28 3ir5B1 GLY 208 HA2 0.06 0.09 0.30 -0.51 4.01 3.95 3ir5B1 GLY 208 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 3ir5B1 ILE 209 H -0.07 -0.06 -0.42 -0.55 8.25 7.16 3ir5B1 ILE 209 HA -0.29 0.13 0.59 -0.75 4.18 3.85 3ir5B1 ILE 209 HB -0.10 -0.10 0.03 -0.04 1.89 1.67 3ir5B1 ILE 209 HG12 -0.36 0.04 -0.03 -0.04 1.49 1.10 3ir5B1 ILE 209 HG13 -0.13 0.13 -0.08 -0.04 1.21 1.09 3ir5B1 ILE 209 HG23 -0.14 -0.01 -0.25 -0.04 0.93 0.49 3ir5B1 ILE 209 HD13 0.15 -0.00 -0.02 -0.04 0.88 0.97 3ir5B1 VAL 210 H 0.48 0.13 0.17 -0.55 8.24 8.47 3ir5B1 VAL 210 HA -0.12 0.31 1.01 -0.75 4.13 4.58 3ir5B1 VAL 210 HB -0.03 -0.14 0.14 -0.04 2.12 2.05 3ir5B1 VAL 210 HG13 -0.08 -0.02 -0.26 -0.04 0.97 0.56 3ir5B1 VAL 210 HG23 0.02 0.05 -0.11 -0.04 0.95 0.87 3ir5B1 LEU 211 H -0.53 0.56 0.31 -0.55 8.37 8.17 3ir5B1 LEU 211 HA -0.19 0.22 1.01 -0.75 4.35 4.64 3ir5B1 LEU 211 HB2 -0.68 0.01 -0.05 -0.04 1.64 0.88 3ir5B1 LEU 211 HB3 -0.23 0.00 -0.02 -0.04 1.64 1.34 3ir5B1 LEU 211 HG -0.30 -0.02 -0.47 -0.04 1.64 0.82 3ir5B1 LEU 211 HD13 -0.58 -0.00 -0.07 -0.04 0.93 0.23 3ir5B1 LEU 211 HD23 -0.04 0.07 -0.03 -0.04 0.89 0.84 3ir5B1 ILE 212 H -0.12 0.21 0.11 -0.55 8.25 7.90 3ir5B1 ILE 212 HA -0.05 0.14 0.72 -0.75 4.18 4.25 3ir5B1 ILE 212 HB -0.04 0.02 0.10 -0.04 1.89 1.93 3ir5B1 ILE 212 HG12 -0.03 -0.02 -0.20 -0.04 1.49 1.20 3ir5B1 ILE 212 HG13 -0.08 -0.02 -0.24 -0.04 1.21 0.82 3ir5B1 ILE 212 HG23 0.00 0.01 -0.23 -0.04 0.93 0.67 3ir5B1 ILE 212 HD13 -0.02 -0.03 -0.36 -0.04 0.88 0.43 3ir5B1 ASP 213 H 0.08 0.75 0.19 -0.55 8.40 8.88 3ir5B1 ASP 213 HA 0.10 0.02 0.53 -0.75 4.63 4.53 3ir5B1 ASP 213 HB2 0.31 0.14 0.15 -0.04 2.71 3.26 3ir5B1 ASP 213 HB3 0.11 0.01 0.29 -0.04 2.70 3.07 3ir5B1 GLN 214 H 0.03 0.21 0.27 -0.55 8.47 8.43 3ir5B1 GLN 214 HA -0.01 0.08 0.34 -0.75 4.36 4.02 3ir5B1 GLN 214 HB2 0.02 -0.04 0.09 -0.04 2.15 2.18 3ir5B1 GLN 214 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 3ir5B1 GLN 214 HG2 0.02 0.05 0.17 -0.04 2.40 2.60 3ir5B1 GLN 214 HG3 0.01 -0.01 0.06 -0.04 2.39 2.42 3ir5B1 GLN 214 HE21 -0.01 0.39 0.07 -0.04 6.97 7.38 3ir5B1 GLN 214 HE22 -0.00 0.26 0.04 -0.04 7.69 7.94 3ir5B1 ASP 215 H 0.02 -0.08 -0.36 -0.55 8.40 7.44 3ir5B1 ASP 215 HA -0.00 0.17 0.64 -0.75 4.63 4.68 3ir5B1 ASP 215 HB2 0.02 -0.12 0.10 -0.04 2.71 2.67 3ir5B1 ASP 215 HB3 0.01 0.09 -0.05 -0.04 2.70 2.70 3ir5B1 LYS 216 H 0.02 -0.09 -0.05 -0.55 8.42 7.75 3ir5B1 LYS 216 HA -0.00 0.16 0.45 -0.75 4.32 4.17 3ir5B1 LYS 216 HB2 0.04 -0.05 0.10 -0.04 1.87 1.93 3ir5B1 LYS 216 HB3 0.03 0.03 -0.04 -0.04 1.79 1.78 3ir5B1 LYS 216 HG2 0.02 -0.10 0.03 -0.04 1.46 1.36 3ir5B1 LYS 216 HG3 0.02 0.05 0.01 -0.04 1.46 1.49 3ir5B1 LYS 216 HD2 0.02 0.04 0.00 -0.04 1.69 1.72 3ir5B1 LYS 216 HD3 0.01 0.02 -0.13 -0.04 1.68 1.54 3ir5B1 LYS 216 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3ir5B1 LYS 216 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 3ir5B1 CYS 217 H -0.00 0.61 -0.05 -0.55 8.50 8.51 3ir5B1 CYS 217 HA -0.03 -0.18 0.42 -0.75 4.58 4.03 3ir5B1 CYS 217 HB2 -0.00 -0.02 -0.00 -0.04 2.97 2.90 3ir5B1 CYS 217 HB3 -0.03 0.15 0.01 -0.04 2.97 3.05 3ir5B1 ARG 218 H -0.27 -0.12 0.24 -0.55 8.46 7.76 3ir5B1 ARG 218 HA -0.34 0.37 0.92 -0.75 4.34 4.54 3ir5B1 ARG 218 HB2 -1.45 -0.18 0.10 -0.04 1.90 0.33 3ir5B1 ARG 218 HB3 -1.29 0.06 0.15 -0.04 1.80 0.67 3ir5B1 ARG 218 HG2 -0.14 0.19 -0.04 -0.04 1.67 1.64 3ir5B1 ARG 218 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.59 3ir5B1 ARG 218 HD2 -0.14 -0.06 0.03 -0.04 3.22 3.01 3ir5B1 ARG 218 HD3 -0.20 0.12 0.01 -0.04 3.22 3.10 3ir5B1 GLY 219 H -0.19 -0.13 0.06 -0.55 8.43 7.62 3ir5B1 GLY 219 HA2 0.11 -0.12 0.40 -0.51 4.01 3.89 3ir5B1 GLY 219 HA3 -0.03 0.43 0.60 -0.51 4.01 4.49 3ir5B1 TRP 220 H -0.17 -0.09 -0.05 -0.55 7.97 7.11 3ir5B1 TRP 220 HA 0.01 0.27 0.37 -0.75 4.62 4.52 3ir5B1 TRP 220 HB2 0.01 -0.21 0.08 -0.04 3.23 3.07 3ir5B1 TRP 220 HB3 -0.02 0.13 0.12 -0.04 3.23 3.42 3ir5B1 TRP 220 HD1 0.01 -0.26 0.07 -0.04 7.22 7.00 3ir5B1 TRP 220 HE1 0.01 0.05 -0.04 -0.04 10.20 10.18 3ir5B1 TRP 220 HE3 0.01 0.09 -0.06 -0.04 7.59 7.60 3ir5B1 TRP 220 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.42 3ir5B1 TRP 220 HZ3 0.05 0.04 -0.03 -0.04 7.13 7.14 3ir5B1 TRP 220 HH2 0.04 -0.00 -0.01 -0.04 7.19 7.18 3ir5B1 ARG 221 H 0.16 -0.11 -0.57 -0.55 8.46 7.39 3ir5B1 ARG 221 HA 0.09 -0.18 0.21 -0.75 4.34 3.70 3ir5B1 ARG 221 HB2 -0.16 -0.01 0.14 -0.04 1.90 1.82 3ir5B1 ARG 221 HB3 -0.28 -0.02 -0.06 -0.04 1.80 1.40 3ir5B1 ARG 221 HG2 -0.28 0.05 -0.11 -0.04 1.67 1.29 3ir5B1 ARG 221 HG3 0.03 0.05 -0.98 -0.04 1.67 0.73 3ir5B1 ARG 221 HD2 -0.03 0.04 0.06 -0.04 3.22 3.24 3ir5B1 ARG 221 HD3 -0.15 -0.06 0.05 -0.04 3.22 3.02 3ir5B1 MET 222 H 0.12 -0.11 -0.21 -0.55 8.47 7.73 3ir5B1 MET 222 HA 0.02 0.26 0.83 -0.75 4.52 4.88 3ir5B1 MET 222 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 3ir5B1 MET 222 HB3 -0.01 0.07 0.07 -0.04 2.03 2.12 3ir5B1 MET 222 HG2 0.11 -0.11 -0.10 -0.04 2.63 2.49 3ir5B1 MET 222 HG3 -0.04 0.02 -0.02 -0.04 2.56 2.48 3ir5B1 MET 222 HE3 -0.08 -0.01 -0.11 -0.04 2.10 1.86 3ir5B1 CYS 223 H 0.06 -0.08 -0.01 -0.55 8.50 7.93 3ir5B1 CYS 223 HA -0.01 0.14 0.24 -0.75 4.58 4.20 3ir5B1 CYS 223 HB2 0.00 -0.03 -0.10 -0.04 2.97 2.81 3ir5B1 CYS 223 HB3 0.04 0.04 -0.02 -0.04 2.97 2.99 3ir5B1 ILE 224 H 0.03 0.03 -0.53 -0.55 8.25 7.24 3ir5B1 ILE 224 HA -0.02 -0.02 0.31 -0.75 4.18 3.69 3ir5B1 ILE 224 HB 0.04 0.10 -0.09 -0.04 1.89 1.89 3ir5B1 ILE 224 HG12 0.07 0.10 -0.25 -0.04 1.49 1.37 3ir5B1 ILE 224 HG13 0.08 -0.24 -0.17 -0.04 1.21 0.84 3ir5B1 ILE 224 HG23 0.06 0.07 -0.10 -0.04 0.93 0.92 3ir5B1 ILE 224 HD13 0.18 0.02 -0.11 -0.04 0.88 0.92 3ir5B1 THR 225 H 0.01 0.19 -0.33 -0.55 8.28 7.60 3ir5B1 THR 225 HA 0.02 0.16 0.37 -0.75 4.39 4.18 3ir5B1 THR 225 HB 0.03 0.06 0.10 -0.04 4.32 4.47 3ir5B1 THR 225 HG23 0.09 0.10 -0.14 -0.04 1.22 1.23 3ir5B1 GLY 226 H -0.04 0.25 -0.21 -0.55 8.43 7.88 3ir5B1 GLY 226 HA2 -0.14 0.10 0.31 -0.51 4.01 3.76 3ir5B1 GLY 226 HA3 -0.12 -0.07 0.16 -0.51 4.01 3.47 3ir5B1 CYS 227 H -0.06 0.52 -0.20 -0.55 8.50 8.21 3ir5B1 CYS 227 HA -0.01 -0.08 0.50 -0.75 4.58 4.24 3ir5B1 CYS 227 HB2 -0.03 -0.05 0.08 -0.04 2.97 2.92 3ir5B1 CYS 227 HB3 -0.06 0.19 0.16 -0.04 2.97 3.22 3ir5B1 PRO 228 HA -0.26 0.25 0.49 -0.51 4.44 4.42 3ir5B1 PRO 228 HB2 -1.52 0.08 -0.00 -0.04 2.28 0.79 3ir5B1 PRO 228 HB3 -0.52 0.08 -0.26 -0.04 2.02 1.27 3ir5B1 PRO 228 HG2 -0.18 -0.00 0.04 -0.04 2.03 1.85 3ir5B1 PRO 228 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 3ir5B1 PRO 228 HD2 0.17 -0.12 0.31 -0.04 3.68 4.00 3ir5B1 PRO 228 HD3 -0.06 0.23 0.43 -0.04 3.65 4.21 3ir5B1 TYR 229 H 0.21 -0.09 -0.24 -0.55 8.29 7.62 3ir5B1 TYR 229 HA 0.15 0.26 0.65 -0.75 4.56 4.86 3ir5B1 TYR 229 HB2 -0.08 -0.19 -0.01 -0.04 3.06 2.74 3ir5B1 TYR 229 HB3 -0.25 0.10 0.06 -0.04 2.98 2.85 3ir5B1 TYR 229 HD2 0.16 -0.04 0.02 -0.04 7.15 7.25 3ir5B1 TYR 229 HE2 0.30 0.00 -0.04 -0.04 6.85 7.08 3ir5B1 LYS 230 H -0.04 0.20 -0.45 -0.55 8.42 7.58 3ir5B1 LYS 230 HA -0.15 0.12 0.32 -0.75 4.32 3.85 3ir5B1 LYS 230 HB2 -0.21 0.15 -0.25 -0.04 1.87 1.52 3ir5B1 LYS 230 HB3 -0.22 -0.04 0.22 -0.04 1.79 1.70 3ir5B1 LYS 230 HG2 -0.13 0.09 -0.17 -0.04 1.46 1.20 3ir5B1 LYS 230 HG3 -0.36 -0.04 -0.07 -0.04 1.46 0.96 3ir5B1 LYS 230 HD2 -0.28 -0.11 0.01 -0.04 1.69 1.27 3ir5B1 LYS 230 HD3 -0.15 0.05 0.10 -0.04 1.68 1.63 3ir5B1 LYS 230 HE2 -0.66 -0.06 -0.02 -0.04 2.99 2.20 3ir5B1 LYS 230 HE3 -0.12 -0.06 -0.04 -0.04 2.99 2.72 3ir5B1 LYS 231 H -0.12 -0.09 -0.21 -0.55 8.42 7.46 3ir5B1 LYS 231 HA -0.26 0.36 0.79 -0.75 4.32 4.46 3ir5B1 LYS 231 HB2 -0.09 -0.15 -0.04 -0.04 1.87 1.55 3ir5B1 LYS 231 HB3 -0.08 -0.17 0.08 -0.04 1.79 1.59 3ir5B1 LYS 231 HG2 -0.11 0.20 -0.29 -0.04 1.46 1.21 3ir5B1 LYS 231 HG3 -0.04 0.13 -0.39 -0.04 1.46 1.12 3ir5B1 LYS 231 HD2 0.20 -0.12 0.00 -0.04 1.69 1.74 3ir5B1 LYS 231 HD3 0.15 0.11 -0.00 -0.04 1.68 1.90 3ir5B1 LYS 231 HE2 0.02 0.11 -0.11 -0.04 2.99 2.97 3ir5B1 LYS 231 HE3 0.08 -0.11 -0.31 -0.04 2.99 2.61 3ir5B1 ILE 232 H -0.26 0.19 -0.20 -0.55 8.25 7.42 3ir5B1 ILE 232 HA -0.11 0.17 0.87 -0.75 4.18 4.36 3ir5B1 ILE 232 HB -0.07 0.04 -0.05 -0.04 1.89 1.77 3ir5B1 ILE 232 HG12 -0.09 0.06 -0.18 -0.04 1.49 1.23 3ir5B1 ILE 232 HG13 -0.10 -0.11 -0.22 -0.04 1.21 0.74 3ir5B1 ILE 232 HG23 0.02 -0.02 -0.35 -0.04 0.93 0.55 3ir5B1 ILE 232 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.59 3ir5B1 TYR 233 H 0.20 0.68 0.26 -0.55 8.29 8.88 3ir5B1 TYR 233 HA 0.13 0.22 0.94 -0.75 4.56 5.10 3ir5B1 TYR 233 HB2 0.04 -0.04 0.00 -0.04 3.06 3.02 3ir5B1 TYR 233 HB3 -0.18 0.06 -0.05 -0.04 2.98 2.77 3ir5B1 TYR 233 HD2 -0.00 0.00 -0.12 -0.04 7.15 7.00 3ir5B1 TYR 233 HE2 0.21 0.03 -0.15 -0.04 6.85 6.91 3ir5B1 PHE 234 H 0.43 0.22 0.09 -0.55 8.34 8.52 3ir5B1 PHE 234 HA 0.12 -0.02 0.47 -0.75 4.62 4.44 3ir5B1 PHE 234 HB2 0.14 0.01 0.01 -0.04 3.15 3.27 3ir5B1 PHE 234 HB3 0.21 0.02 0.04 -0.04 3.06 3.28 3ir5B1 PHE 234 HD2 0.13 -0.12 -0.24 -0.04 7.28 7.01 3ir5B1 PHE 234 HE2 0.08 0.06 -0.16 -0.04 7.38 7.32 3ir5B1 PHE 234 HZ 0.06 0.10 -0.05 -0.04 7.32 7.40 3ir5B1 ASN 235 H -0.42 0.65 0.23 -0.55 8.53 8.44 3ir5B1 ASN 235 HA -0.17 0.29 0.60 -0.75 4.76 4.73 3ir5B1 ASN 235 HB2 -0.17 0.04 0.05 -0.04 2.88 2.76 3ir5B1 ASN 235 HB3 -0.34 0.04 0.30 -0.04 2.79 2.75 3ir5B1 ASN 235 HD21 -0.23 0.06 -0.05 -0.04 7.03 6.78 3ir5B1 ASN 235 HD22 -0.16 0.06 -0.07 -0.04 7.74 7.54 3ir5B1 TRP 236 H 0.07 0.43 0.19 -0.55 7.97 8.11 3ir5B1 TRP 236 HA -0.09 0.09 0.28 -0.75 4.62 4.14 3ir5B1 TRP 236 HB2 0.05 0.04 0.10 -0.04 3.23 3.38 3ir5B1 TRP 236 HB3 0.09 0.03 0.11 -0.04 3.23 3.41 3ir5B1 TRP 236 HD1 -0.04 0.11 0.13 -0.04 7.22 7.39 3ir5B1 TRP 236 HE1 0.03 -0.12 -0.03 -0.04 10.20 10.05 3ir5B1 TRP 236 HE3 -0.00 0.06 -0.33 -0.04 7.59 7.28 3ir5B1 TRP 236 HZ2 -0.02 -0.02 0.02 -0.04 7.44 7.37 3ir5B1 TRP 236 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.09 3ir5B1 TRP 236 HH2 -0.02 0.09 0.02 -0.04 7.19 7.24 3ir5B1 LYS 237 H -0.75 -0.05 -0.33 -0.55 8.42 6.73 3ir5B1 LYS 237 HA -0.06 0.21 0.69 -0.75 4.32 4.40 3ir5B1 LYS 237 HB2 -1.22 -0.06 -0.05 -0.04 1.87 0.50 3ir5B1 LYS 237 HB3 -0.62 -0.03 0.11 -0.04 1.79 1.21 3ir5B1 LYS 237 HG2 -0.21 0.03 -0.24 -0.04 1.46 1.00 3ir5B1 LYS 237 HG3 -0.16 0.02 -0.01 -0.04 1.46 1.27 3ir5B1 LYS 237 HD2 -0.34 -0.07 -0.10 -0.04 1.69 1.14 3ir5B1 LYS 237 HD3 -0.33 0.17 -0.03 -0.04 1.68 1.46 3ir5B1 LYS 237 HE2 -0.12 0.01 -0.03 -0.04 2.99 2.81 3ir5B1 LYS 237 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 3ir5B1 SER 238 H -0.33 -0.00 0.03 -0.55 8.46 7.61 3ir5B1 SER 238 HA -0.13 0.14 0.50 -0.75 4.49 4.25 3ir5B1 SER 238 HB2 -0.13 0.06 0.08 -0.04 3.95 3.93 3ir5B1 SER 238 HB3 -0.18 -0.02 0.10 -0.04 3.93 3.79 3ir5B1 GLY 239 H -0.34 0.39 -0.21 -0.55 8.43 7.73 3ir5B1 GLY 239 HA2 -0.12 0.03 0.21 -0.51 4.01 3.62 3ir5B1 GLY 239 HA3 -0.01 0.15 0.49 -0.51 4.01 4.12 3ir5B1 LYS 240 H -0.30 0.05 -0.18 -0.55 8.42 7.43 3ir5B1 LYS 240 HA -0.01 0.08 0.85 -0.75 4.32 4.50 3ir5B1 LYS 240 HB2 -0.10 -0.03 -0.08 -0.04 1.87 1.62 3ir5B1 LYS 240 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.65 3ir5B1 LYS 240 HG2 -0.08 0.04 -0.38 -0.04 1.46 0.99 3ir5B1 LYS 240 HG3 -0.09 0.12 -0.37 -0.04 1.46 1.07 3ir5B1 LYS 240 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 3ir5B1 LYS 240 HD3 -0.06 -0.13 -0.10 -0.04 1.68 1.35 3ir5B1 LYS 240 HE2 -0.09 0.01 -0.12 -0.04 2.99 2.74 3ir5B1 LYS 240 HE3 -0.06 -0.07 -0.04 -0.04 2.99 2.78 3ir5B1 SER 241 H 0.05 0.04 0.10 -0.55 8.46 8.10 3ir5B1 SER 241 HA 0.08 0.18 0.85 -0.75 4.49 4.84 3ir5B1 SER 241 HB2 0.08 -0.10 -0.00 -0.04 3.95 3.89 3ir5B1 SER 241 HB3 0.09 0.07 -0.17 -0.04 3.93 3.88 3ir5B1 GLU 242 H 0.11 0.78 0.33 -0.55 8.60 9.28 3ir5B1 GLU 242 HA 0.01 0.13 0.79 -0.75 4.29 4.47 3ir5B1 GLU 242 HB2 0.19 0.03 -0.01 -0.04 2.09 2.26 3ir5B1 GLU 242 HB3 0.23 -0.00 0.07 -0.04 1.99 2.25 3ir5B1 GLU 242 HG2 0.02 0.08 -0.10 -0.04 2.34 2.29 3ir5B1 GLU 242 HG3 -0.01 -0.03 -0.41 -0.04 2.34 1.85 3ir5B1 LYS 243 H -0.20 0.30 0.21 -0.55 8.42 8.18 3ir5B1 LYS 243 HA -0.43 0.15 0.65 -0.75 4.32 3.94 3ir5B1 LYS 243 HB2 -0.25 0.08 0.21 -0.04 1.87 1.87 3ir5B1 LYS 243 HB3 -0.13 -0.03 -0.15 -0.04 1.79 1.44 3ir5B1 LYS 243 HG2 -0.17 -0.15 -0.11 -0.04 1.46 0.99 3ir5B1 LYS 243 HG3 -0.24 0.34 -0.24 -0.04 1.46 1.27 3ir5B1 LYS 243 HD2 -0.17 -0.03 -0.13 -0.04 1.69 1.32 3ir5B1 LYS 243 HD3 -0.12 -0.09 -0.22 -0.04 1.68 1.22 3ir5B1 LYS 243 HE2 -0.15 -0.14 -0.20 -0.04 2.99 2.45 3ir5B1 LYS 243 HE3 -0.14 0.04 -0.16 -0.04 2.99 2.68 3ir5B1 CYS 244 H -0.60 0.26 0.23 -0.55 8.50 7.85 3ir5B1 CYS 244 HA -0.67 -0.02 0.48 -0.75 4.58 3.62 3ir5B1 CYS 244 HB2 -0.04 0.13 0.23 -0.04 2.97 3.25 3ir5B1 CYS 244 HB3 -0.14 0.03 0.29 -0.04 2.97 3.11 3ir5B1 ILE 245 H -0.33 0.05 0.26 -0.55 8.25 7.68 3ir5B1 ILE 245 HA 0.00 0.37 0.93 -0.75 4.18 4.73 3ir5B1 ILE 245 HB 0.17 0.00 0.20 -0.04 1.89 2.22 3ir5B1 ILE 245 HG12 -0.84 0.01 0.14 -0.04 1.49 0.76 3ir5B1 ILE 245 HG13 -0.53 -0.26 -0.10 -0.04 1.21 0.27 3ir5B1 ILE 245 HG23 -0.19 0.06 0.06 -0.04 0.93 0.83 3ir5B1 ILE 245 HD13 -1.31 0.04 0.04 -0.04 0.88 -0.39 3ir5B1 PHE 246 H 0.12 0.07 -0.18 -0.55 8.34 7.80 3ir5B1 PHE 246 HA -0.07 0.01 0.27 -0.75 4.62 4.08 3ir5B1 PHE 246 HB2 -0.84 0.01 -0.14 -0.04 3.15 2.14 3ir5B1 PHE 246 HB3 -0.28 0.08 0.06 -0.04 3.06 2.88 3ir5B1 PHE 246 HD2 -0.08 -0.05 0.02 -0.04 7.28 7.13 3ir5B1 PHE 246 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.27 3ir5B1 PHE 246 HZ -0.02 0.07 -0.21 -0.04 7.32 7.12 3ir5B1 CYS 247 H -0.25 -0.06 -0.34 -0.55 8.50 7.30 3ir5B1 CYS 247 HA -0.30 0.04 0.27 -0.75 4.58 3.84 3ir5B1 CYS 247 HB2 -0.18 0.10 -0.20 -0.04 2.97 2.64 3ir5B1 CYS 247 HB3 0.01 0.04 0.22 -0.04 2.97 3.20 3ir5B1 TYR 248 H 0.02 0.40 -0.21 -0.55 8.29 7.95 3ir5B1 TYR 248 HA 0.00 0.07 0.33 -0.75 4.56 4.21 3ir5B1 TYR 248 HB2 -0.01 -0.04 0.04 -0.04 3.06 3.02 3ir5B1 TYR 248 HB3 -0.04 0.13 0.08 -0.04 2.98 3.11 3ir5B1 TYR 248 HD2 -0.07 0.11 -0.07 -0.04 7.15 7.07 3ir5B1 TYR 248 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.72 3ir5B1 PRO 249 HA 0.01 0.07 0.38 -0.51 4.44 4.39 3ir5B1 PRO 249 HB2 0.04 0.03 -0.05 -0.04 2.28 2.27 3ir5B1 PRO 249 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 3ir5B1 PRO 249 HG2 -0.17 0.06 0.00 -0.04 2.03 1.88 3ir5B1 PRO 249 HG3 -0.62 0.05 0.01 -0.04 2.03 1.42 3ir5B1 PRO 249 HD2 -0.38 -0.02 -0.24 -0.04 3.68 3.00 3ir5B1 PRO 249 HD3 -1.67 0.07 0.02 -0.04 3.65 2.03 3ir5B1 ARG 250 H -0.01 0.48 -0.27 -0.55 8.46 8.11 3ir5B1 ARG 250 HA -0.00 0.14 0.75 -0.75 4.34 4.48 3ir5B1 ARG 250 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 3ir5B1 ARG 250 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.67 3ir5B1 ARG 250 HG2 0.01 0.02 -0.10 -0.04 1.67 1.55 3ir5B1 ARG 250 HG3 0.07 -0.10 -0.04 -0.04 1.67 1.57 3ir5B1 ARG 250 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.06 3ir5B1 ARG 250 HD3 -0.02 0.07 -0.06 -0.04 3.22 3.17 3ir5B1 ILE 251 H 0.00 0.41 0.07 -0.55 8.25 8.18 3ir5B1 ILE 251 HA 0.00 0.28 0.36 -0.75 4.18 4.07 3ir5B1 ILE 251 HB 0.10 -0.06 0.09 -0.04 1.89 1.97 3ir5B1 ILE 251 HG12 -0.07 -0.02 -0.04 -0.04 1.49 1.32 3ir5B1 ILE 251 HG13 0.11 0.14 -0.01 -0.04 1.21 1.40 3ir5B1 ILE 251 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.87 3ir5B1 ILE 251 HD13 -0.05 0.05 -0.04 -0.04 0.88 0.80 3ir5B1 GLU 252 H 0.07 0.59 -0.29 -0.55 8.60 8.42 3ir5B1 GLU 252 HA 0.05 -0.05 0.38 -0.75 4.29 3.91 3ir5B1 GLU 252 HB2 0.07 0.18 0.01 -0.04 2.09 2.31 3ir5B1 GLU 252 HB3 0.05 -0.10 -0.03 -0.04 1.99 1.88 3ir5B1 GLU 252 HG2 0.08 -0.07 0.00 -0.04 2.34 2.30 3ir5B1 GLU 252 HG3 0.13 0.02 0.03 -0.04 2.34 2.48 3ir5B1 ALA 253 H 0.01 0.54 -0.43 -0.55 8.40 7.97 3ir5B1 ALA 253 HA -0.03 0.05 0.91 -0.75 4.34 4.51 3ir5B1 ALA 253 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3ir5B1 GLY 254 H 0.00 0.47 -0.21 -0.55 8.43 8.15 3ir5B1 GLY 254 HA2 0.01 0.19 -0.13 -0.51 4.01 3.56 3ir5B1 GLY 254 HA3 0.00 0.06 0.56 -0.51 4.01 4.12 3ir5B1 GLN 255 H -0.01 0.31 -0.08 -0.55 8.47 8.14 3ir5B1 GLN 255 HA -0.02 0.19 0.70 -0.75 4.36 4.48 3ir5B1 GLN 255 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.09 3ir5B1 GLN 255 HB3 -0.05 0.10 -0.12 -0.04 2.02 1.90 3ir5B1 GLN 255 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.23 3ir5B1 GLN 255 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 3ir5B1 GLN 255 HE21 -0.00 0.12 -0.23 -0.04 6.97 6.82 3ir5B1 GLN 255 HE22 -0.01 -0.04 -0.12 -0.04 7.69 7.48 3ir5B1 PRO 256 HA -0.23 0.10 0.43 -0.51 4.44 4.23 3ir5B1 PRO 256 HB2 -0.86 -0.06 -0.01 -0.04 2.28 1.30 3ir5B1 PRO 256 HB3 -0.95 0.08 0.02 -0.04 2.02 1.13 3ir5B1 PRO 256 HG2 -0.36 -0.02 -0.04 -0.04 2.03 1.56 3ir5B1 PRO 256 HG3 -0.75 0.09 0.02 -0.04 2.03 1.34 3ir5B1 PRO 256 HD2 -0.08 0.06 0.16 -0.04 3.68 3.78 3ir5B1 PRO 256 HD3 -0.13 0.23 0.13 -0.04 3.65 3.83 3ir5B1 THR 257 H -0.31 0.11 0.06 -0.55 8.28 7.59 3ir5B1 THR 257 HA -0.19 0.18 0.42 -0.75 4.39 4.04 3ir5B1 THR 257 HB -0.28 -0.12 -0.00 -0.04 4.32 3.87 3ir5B1 THR 257 HG23 -0.92 0.09 -0.07 -0.04 1.22 0.28 3ir5B1 VAL 258 H 0.01 0.13 0.10 -0.55 8.24 7.93 3ir5B1 VAL 258 HA -0.05 0.19 0.38 -0.75 4.13 3.90 3ir5B1 VAL 258 HB 0.13 -0.09 0.07 -0.04 2.12 2.19 3ir5B1 VAL 258 HG13 -0.02 0.04 -0.23 -0.04 0.97 0.71 3ir5B1 VAL 258 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 3ir5B1 CYS 259 H 0.00 0.07 -0.14 -0.55 8.50 7.88 3ir5B1 CYS 259 HA 0.03 0.10 0.34 -0.75 4.58 4.29 3ir5B1 CYS 259 HB2 0.06 -0.01 -0.02 -0.04 2.97 2.96 3ir5B1 CYS 259 HB3 0.08 0.06 0.03 -0.04 2.97 3.10 3ir5B1 SER 260 H -0.11 0.07 -0.75 -0.55 8.46 7.12 3ir5B1 SER 260 HA 0.02 0.11 0.57 -0.75 4.49 4.43 3ir5B1 SER 260 HB2 -0.32 0.03 0.03 -0.04 3.95 3.65 3ir5B1 SER 260 HB3 -0.12 0.15 -0.12 -0.04 3.93 3.80 3ir5B1 GLU 261 H -0.24 0.50 -0.06 -0.55 8.60 8.26 3ir5B1 GLU 261 HA -0.17 0.13 0.44 -0.75 4.29 3.94 3ir5B1 GLU 261 HB2 -0.31 0.02 0.01 -0.04 2.09 1.77 3ir5B1 GLU 261 HB3 -0.10 -0.01 0.02 -0.04 1.99 1.86 3ir5B1 GLU 261 HG2 0.04 -0.01 -0.11 -0.04 2.34 2.21 3ir5B1 GLU 261 HG3 0.18 0.02 0.06 -0.04 2.34 2.55 3ir5B1 THR 262 H -0.03 0.38 -0.29 -0.55 8.28 7.79 3ir5B1 THR 262 HA 0.03 0.21 0.57 -0.75 4.39 4.45 3ir5B1 THR 262 HB 0.01 -0.07 0.03 -0.04 4.32 4.25 3ir5B1 THR 262 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 3ir5B1 CYS 263 H 0.05 0.32 -0.66 -0.55 8.50 7.65 3ir5B1 CYS 263 HA 0.04 -0.16 0.41 -0.75 4.58 4.11 3ir5B1 CYS 263 HB2 0.05 0.21 0.17 -0.04 2.97 3.36 3ir5B1 CYS 263 HB3 0.07 0.23 0.20 -0.04 2.97 3.43 3ir5B1 VAL 264 H 0.03 0.04 0.27 -0.55 8.24 8.03 3ir5B1 VAL 264 HA 0.03 0.18 0.33 -0.75 4.13 3.92 3ir5B1 VAL 264 HB 0.02 -0.16 0.12 -0.04 2.12 2.06 3ir5B1 VAL 264 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 3ir5B1 VAL 264 HG23 0.02 0.02 0.11 -0.04 0.95 1.06 3ir5B1 GLY 265 H 0.03 -0.11 -0.15 -0.55 8.43 7.65 3ir5B1 GLY 265 HA2 0.03 0.19 0.47 -0.51 4.01 4.19 3ir5B1 GLY 265 HA3 0.04 -0.04 0.25 -0.51 4.01 3.75 3ir5B1 ARG 266 H 0.02 0.25 -0.51 -0.55 8.46 7.67 3ir5B1 ARG 266 HA -0.04 0.05 0.30 -0.75 4.34 3.89 3ir5B1 ARG 266 HB2 -0.01 0.21 0.18 -0.04 1.90 2.24 3ir5B1 ARG 266 HB3 -0.08 0.04 0.15 -0.04 1.80 1.87 3ir5B1 ARG 266 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 3ir5B1 ARG 266 HG3 0.01 0.05 -0.42 -0.04 1.67 1.27 3ir5B1 ARG 266 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 3ir5B1 ARG 266 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.22 3ir5B1 ILE 267 H 0.01 -0.12 -0.08 -0.55 8.25 7.51 3ir5B1 ILE 267 HA 0.11 0.40 0.94 -0.75 4.18 4.88 3ir5B1 ILE 267 HB 0.13 0.07 0.12 -0.04 1.89 2.18 3ir5B1 ILE 267 HG12 0.06 -0.12 -0.10 -0.04 1.49 1.30 3ir5B1 ILE 267 HG13 0.09 0.02 -0.51 -0.04 1.21 0.77 3ir5B1 ILE 267 HG23 0.07 -0.01 -0.45 -0.04 0.93 0.50 3ir5B1 ILE 267 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.72 3ir5B1 ARG 268 H -0.05 0.03 0.06 -0.55 8.46 7.95 3ir5B1 ARG 268 HA 0.10 0.34 1.03 -0.75 4.34 5.07 3ir5B1 ARG 268 HB2 0.11 0.04 0.11 -0.04 1.90 2.11 3ir5B1 ARG 268 HB3 0.09 0.01 -0.05 -0.04 1.80 1.80 3ir5B1 ARG 268 HG2 0.06 0.02 -0.16 -0.04 1.67 1.55 3ir5B1 ARG 268 HG3 0.05 -0.12 0.02 -0.04 1.67 1.59 3ir5B1 ARG 268 HD2 0.05 0.08 -0.22 -0.04 3.22 3.08 3ir5B1 ARG 268 HD3 0.06 0.02 -0.19 -0.04 3.22 3.06 3ir5B1 TYR 269 H 0.25 0.61 0.39 -0.55 8.29 8.98 3ir5B1 TYR 269 HA -0.00 0.37 1.06 -0.75 4.56 5.23 3ir5B1 TYR 269 HB2 0.04 -0.13 0.09 -0.04 3.06 3.03 3ir5B1 TYR 269 HB3 0.04 -0.00 -0.02 -0.04 2.98 2.96 3ir5B1 TYR 269 HD2 0.06 0.11 -0.08 -0.04 7.15 7.20 3ir5B1 TYR 269 HE2 0.07 0.01 -0.11 -0.04 6.85 6.78 3ir5B1 LEU 270 H 0.19 0.80 0.39 -0.55 8.37 9.21 3ir5B1 LEU 270 HA 0.15 0.37 1.07 -0.75 4.35 5.18 3ir5B1 LEU 270 HB2 0.24 -0.06 0.15 -0.04 1.64 1.93 3ir5B1 LEU 270 HB3 0.13 0.03 -0.05 -0.04 1.64 1.72 3ir5B1 LEU 270 HG 0.19 -0.02 -0.28 -0.04 1.64 1.49 3ir5B1 LEU 270 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 3ir5B1 LEU 270 HD23 0.17 0.04 -0.06 -0.04 0.89 1.00 3ir5B1 GLY 271 H 0.06 0.57 0.23 -0.55 8.43 8.75 3ir5B1 GLY 271 HA2 0.04 0.30 0.70 -0.51 4.01 4.54 3ir5B1 GLY 271 HA3 0.01 -0.20 0.35 -0.51 4.01 3.66 3ir5B1 VAL 272 H -0.02 0.21 0.15 -0.55 8.24 8.03 3ir5B1 VAL 272 HA -0.04 0.23 0.69 -0.75 4.13 4.25 3ir5B1 VAL 272 HB -0.05 -0.05 -0.00 -0.04 2.12 1.98 3ir5B1 VAL 272 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 3ir5B1 VAL 272 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 3ir5B1 LEU 273 H -0.08 0.60 0.40 -0.55 8.37 8.74 3ir5B1 LEU 273 HA -0.17 0.12 0.83 -0.75 4.35 4.37 3ir5B1 LEU 273 HB2 -0.29 0.02 0.08 -0.04 1.64 1.41 3ir5B1 LEU 273 HB3 -0.63 0.04 -0.04 -0.04 1.64 0.96 3ir5B1 LEU 273 HG -0.34 -0.02 -0.28 -0.04 1.64 0.96 3ir5B1 LEU 273 HD13 -1.20 0.01 -0.12 -0.04 0.93 -0.42 3ir5B1 LEU 273 HD23 -0.33 0.06 -0.02 -0.04 0.89 0.57 3ir5B1 LEU 274 H -0.07 0.21 0.19 -0.55 8.37 8.15 3ir5B1 LEU 274 HA -0.05 0.27 0.98 -0.75 4.35 4.80 3ir5B1 LEU 274 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.65 3ir5B1 LEU 274 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.54 3ir5B1 LEU 274 HG -0.09 -0.02 -0.07 -0.04 1.64 1.42 3ir5B1 LEU 274 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3ir5B1 LEU 274 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 3ir5B1 TYR 275 H -0.25 0.65 0.39 -0.55 8.29 8.53 3ir5B1 TYR 275 HA 0.13 0.33 1.07 -0.75 4.56 5.33 3ir5B1 TYR 275 HB2 0.16 0.04 -0.07 -0.04 3.06 3.15 3ir5B1 TYR 275 HB3 0.22 -0.01 -0.32 -0.04 2.98 2.83 3ir5B1 TYR 275 HD2 0.02 0.03 -0.39 -0.04 7.15 6.76 3ir5B1 TYR 275 HE2 0.01 0.01 -0.24 -0.04 6.85 6.58 3ir5B1 ASP 276 H 0.19 0.59 0.21 -0.55 8.40 8.84 3ir5B1 ASP 276 HA -0.01 0.16 0.70 -0.75 4.63 4.73 3ir5B1 ASP 276 HB2 0.03 0.07 0.04 -0.04 2.71 2.82 3ir5B1 ASP 276 HB3 0.06 0.07 0.23 -0.04 2.70 3.02 3ir5B1 ALA 277 H -0.03 0.74 0.32 -0.55 8.40 8.89 3ir5B1 ALA 277 HA 0.28 0.08 0.37 -0.75 4.34 4.32 3ir5B1 ALA 277 HB3 0.08 0.02 0.11 -0.04 1.41 1.58 3ir5B1 ASP 278 H 0.03 0.02 -0.28 -0.55 8.40 7.62 3ir5B1 ASP 278 HA 0.02 0.11 0.48 -0.75 4.63 4.48 3ir5B1 ASP 278 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 3ir5B1 ASP 278 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 3ir5B1 ALA 279 H 0.04 0.52 -0.35 -0.55 8.40 8.06 3ir5B1 ALA 279 HA -0.01 0.13 0.77 -0.75 4.34 4.48 3ir5B1 ALA 279 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 3ir5B1 ILE 280 H 0.03 0.34 -0.28 -0.55 8.25 7.79 3ir5B1 ILE 280 HA -0.03 0.07 0.29 -0.75 4.18 3.75 3ir5B1 ILE 280 HB -0.01 0.01 0.12 -0.04 1.89 1.97 3ir5B1 ILE 280 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 3ir5B1 ILE 280 HG13 0.10 -0.01 0.11 -0.04 1.21 1.37 3ir5B1 ILE 280 HG23 -0.07 0.03 -0.27 -0.04 0.93 0.58 3ir5B1 ILE 280 HD13 0.11 0.08 0.07 -0.04 0.88 1.10 3ir5B1 GLU 281 H -0.05 0.18 -0.11 -0.55 8.60 8.07 3ir5B1 GLU 281 HA -0.18 0.10 0.34 -0.75 4.29 3.80 3ir5B1 GLU 281 HB2 -0.07 0.02 0.07 -0.04 2.09 2.07 3ir5B1 GLU 281 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.91 3ir5B1 GLU 281 HG2 -0.16 0.01 0.01 -0.04 2.34 2.16 3ir5B1 GLU 281 HG3 -0.07 -0.01 -0.01 -0.04 2.34 2.21 3ir5B1 ARG 282 H -0.05 0.10 -0.33 -0.55 8.46 7.62 3ir5B1 ARG 282 HA -0.05 0.04 0.28 -0.75 4.34 3.86 3ir5B1 ARG 282 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 3ir5B1 ARG 282 HB3 -0.03 0.13 0.05 -0.04 1.80 1.91 3ir5B1 ARG 282 HG2 -0.03 0.00 -0.11 -0.04 1.67 1.49 3ir5B1 ARG 282 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.57 3ir5B1 ARG 282 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 3ir5B1 ARG 282 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3ir5B1 ALA 283 H -0.05 0.55 -0.21 -0.55 8.40 8.13 3ir5B1 ALA 283 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 3ir5B1 ALA 283 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 3ir5B1 ALA 284 H -0.10 0.59 -0.09 -0.55 8.40 8.25 3ir5B1 ALA 284 HA -0.08 -0.03 0.42 -0.75 4.34 3.89 3ir5B1 ALA 284 HB3 -0.24 0.02 0.06 -0.04 1.41 1.20 3ir5B1 SER 285 H -0.09 0.31 -0.56 -0.55 8.46 7.58 3ir5B1 SER 285 HA -0.06 0.16 0.78 -0.75 4.49 4.62 3ir5B1 SER 285 HB2 -0.04 0.11 0.15 -0.04 3.95 4.12 3ir5B1 SER 285 HB3 -0.10 -0.11 -0.00 -0.04 3.93 3.68 3ir5B1 THR 286 H -0.04 0.28 -0.39 -0.55 8.28 7.58 3ir5B1 THR 286 HA -0.02 0.00 0.39 -0.75 4.39 4.00 3ir5B1 THR 286 HB -0.03 0.16 0.08 -0.04 4.32 4.48 3ir5B1 THR 286 HG23 -0.02 -0.02 -0.34 -0.04 1.22 0.80 3ir5B1 GLU 287 H -0.01 0.04 0.13 -0.55 8.60 8.21 3ir5B1 GLU 287 HA -0.00 0.19 0.35 -0.75 4.29 4.08 3ir5B1 GLU 287 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 3ir5B1 GLU 287 HB3 -0.01 -0.12 0.16 -0.04 1.99 1.98 3ir5B1 GLU 287 HG2 -0.00 -0.07 -0.15 -0.04 2.34 2.08 3ir5B1 GLU 287 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 3ir5B1 ASN 288 H -0.01 0.05 -0.02 -0.55 8.53 8.01 3ir5B1 ASN 288 HA -0.00 0.18 0.72 -0.75 4.76 4.91 3ir5B1 ASN 288 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 3ir5B1 ASN 288 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.81 3ir5B1 ASN 288 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 3ir5B1 ASN 288 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 3ir5B1 GLU 289 H 0.00 0.25 0.20 -0.55 8.60 8.50 3ir5B1 GLU 289 HA 0.00 0.18 0.32 -0.75 4.29 4.03 3ir5B1 GLU 289 HB2 0.00 -0.06 0.14 -0.04 2.09 2.13 3ir5B1 GLU 289 HB3 0.02 0.16 0.16 -0.04 1.99 2.29 3ir5B1 GLU 289 HG2 0.00 -0.03 0.16 -0.04 2.34 2.43 3ir5B1 GLU 289 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 3ir5B1 LYS 290 H -0.00 0.04 -0.47 -0.55 8.42 7.44 3ir5B1 LYS 290 HA -0.01 0.17 0.50 -0.75 4.32 4.23 3ir5B1 LYS 290 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 3ir5B1 LYS 290 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 3ir5B1 LYS 290 HG2 -0.02 0.15 0.02 -0.04 1.46 1.56 3ir5B1 LYS 290 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.37 3ir5B1 LYS 290 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3ir5B1 LYS 290 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.56 3ir5B1 LYS 290 HE2 -0.03 0.10 -0.11 -0.04 2.99 2.91 3ir5B1 LYS 290 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 3ir5B1 ASP 291 H -0.00 0.60 -0.38 -0.55 8.40 8.07 3ir5B1 ASP 291 HA -0.00 0.13 0.79 -0.75 4.63 4.80 3ir5B1 ASP 291 HB2 -0.01 0.19 0.04 -0.04 2.71 2.89 3ir5B1 ASP 291 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.68 3ir5B1 LEU 292 H 0.00 0.31 -0.22 -0.55 8.37 7.92 3ir5B1 LEU 292 HA -0.02 0.14 0.34 -0.75 4.35 4.07 3ir5B1 LEU 292 HB2 0.01 0.05 0.02 -0.04 1.64 1.69 3ir5B1 LEU 292 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.57 3ir5B1 LEU 292 HG -0.00 -0.05 -0.02 -0.04 1.64 1.52 3ir5B1 LEU 292 HD13 0.02 0.07 0.04 -0.04 0.93 1.02 3ir5B1 LEU 292 HD23 -0.02 0.06 0.02 -0.04 0.89 0.91 3ir5B1 TYR 293 H 0.10 0.16 -0.32 -0.55 8.29 7.68 3ir5B1 TYR 293 HA -0.09 0.08 0.43 -0.75 4.56 4.23 3ir5B1 TYR 293 HB2 -0.18 0.06 0.12 -0.04 3.06 3.02 3ir5B1 TYR 293 HB3 -0.09 0.01 0.08 -0.04 2.98 2.94 3ir5B1 TYR 293 HD2 -0.17 -0.03 0.05 -0.04 7.15 6.96 3ir5B1 TYR 293 HE2 0.10 0.04 0.02 -0.04 6.85 6.97 3ir5B1 GLN 294 H -0.14 0.13 -0.13 -0.55 8.47 7.79 3ir5B1 GLN 294 HA -0.54 0.09 0.44 -0.75 4.36 3.60 3ir5B1 GLN 294 HB2 -0.23 -0.01 0.12 -0.04 2.15 1.99 3ir5B1 GLN 294 HB3 -0.12 0.06 0.11 -0.04 2.02 2.02 3ir5B1 GLN 294 HG2 -0.10 -0.02 -0.00 -0.04 2.40 2.23 3ir5B1 GLN 294 HG3 -0.13 0.00 -0.15 -0.04 2.39 2.08 3ir5B1 GLN 294 HE21 -0.20 0.07 0.02 -0.04 6.97 6.82 3ir5B1 GLN 294 HE22 -0.24 -0.03 0.03 -0.04 7.69 7.41 3ir5B1 ARG 295 H -0.09 0.63 -0.17 -0.55 8.46 8.28 3ir5B1 ARG 295 HA -0.09 0.00 0.41 -0.75 4.34 3.91 3ir5B1 ARG 295 HB2 -0.05 0.09 0.09 -0.04 1.90 1.99 3ir5B1 ARG 295 HB3 -0.06 -0.05 0.04 -0.04 1.80 1.68 3ir5B1 ARG 295 HG2 -0.05 0.13 -0.00 -0.04 1.67 1.71 3ir5B1 ARG 295 HG3 -0.04 -0.01 -0.02 -0.04 1.67 1.56 3ir5B1 ARG 295 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 3ir5B1 ARG 295 HD3 -0.04 -0.07 -0.02 -0.04 3.22 3.05 3ir5B1 GLN 296 H -0.08 0.47 -0.33 -0.55 8.47 7.99 3ir5B1 GLN 296 HA -0.19 0.03 0.46 -0.75 4.36 3.90 3ir5B1 GLN 296 HB2 0.02 0.06 0.11 -0.04 2.15 2.29 3ir5B1 GLN 296 HB3 0.10 0.10 0.12 -0.04 2.02 2.30 3ir5B1 GLN 296 HG2 -0.60 -0.01 -0.16 -0.04 2.40 1.59 3ir5B1 GLN 296 HG3 -0.14 -0.05 -0.02 -0.04 2.39 2.14 3ir5B1 GLN 296 HE21 0.49 0.59 -0.29 -0.04 6.97 7.72 3ir5B1 GLN 296 HE22 0.29 -0.06 -0.18 -0.04 7.69 7.70 3ir5B1 LEU 297 H -0.17 0.45 -0.03 -0.55 8.37 8.08 3ir5B1 LEU 297 HA -0.33 -0.00 0.35 -0.75 4.35 3.61 3ir5B1 LEU 297 HB2 -0.20 0.09 0.19 -0.04 1.64 1.68 3ir5B1 LEU 297 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 3ir5B1 LEU 297 HG 0.04 0.07 0.06 -0.04 1.64 1.77 3ir5B1 LEU 297 HD13 -0.11 -0.00 0.03 -0.04 0.93 0.80 3ir5B1 LEU 297 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.01 3ir5B1 ASP 298 H -0.15 0.36 -0.49 -0.55 8.40 7.57 3ir5B1 ASP 298 HA -0.05 0.03 0.44 -0.75 4.63 4.30 3ir5B1 ASP 298 HB2 -0.08 0.17 0.10 -0.04 2.71 2.86 3ir5B1 ASP 298 HB3 -0.05 -0.09 0.04 -0.04 2.70 2.56 3ir5B1 VAL 299 H -0.21 0.46 -0.39 -0.55 8.24 7.55 3ir5B1 VAL 299 HA 0.00 -0.01 0.61 -0.75 4.13 3.98 3ir5B1 VAL 299 HB -0.20 0.20 0.16 -0.04 2.12 2.24 3ir5B1 VAL 299 HG13 0.09 -0.05 -0.07 -0.04 0.97 0.91 3ir5B1 VAL 299 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.81 3ir5B1 PHE 300 H -0.09 0.33 -0.33 -0.55 8.34 7.70 3ir5B1 PHE 300 HA 0.07 0.12 0.69 -0.75 4.62 4.74 3ir5B1 PHE 300 HB2 -0.03 0.19 0.13 -0.04 3.15 3.41 3ir5B1 PHE 300 HB3 0.04 -0.05 0.04 -0.04 3.06 3.05 3ir5B1 PHE 300 HD2 -0.10 0.01 -0.15 -0.04 7.28 7.00 3ir5B1 PHE 300 HE2 -0.52 -0.02 -0.16 -0.04 7.38 6.64 3ir5B1 PHE 300 HZ -0.30 0.03 -0.13 -0.04 7.32 6.88 3ir5B1 LEU 301 H 0.18 0.70 0.34 -0.55 8.37 9.05 3ir5B1 LEU 301 HA 0.09 0.16 0.87 -0.75 4.35 4.72 3ir5B1 LEU 301 HB2 0.01 -0.05 -0.10 -0.04 1.64 1.47 3ir5B1 LEU 301 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 3ir5B1 LEU 301 HG 0.10 0.14 -0.26 -0.04 1.64 1.58 3ir5B1 LEU 301 HD13 -0.01 -0.04 -0.28 -0.04 0.93 0.56 3ir5B1 LEU 301 HD23 0.04 0.04 -0.23 -0.04 0.89 0.70 3ir5B1 ASP 302 H 0.04 0.13 0.12 -0.55 8.40 8.14 3ir5B1 ASP 302 HA -0.11 0.21 0.61 -0.75 4.63 4.58 3ir5B1 ASP 302 HB2 0.09 0.13 0.10 -0.04 2.71 2.99 3ir5B1 ASP 302 HB3 0.01 -0.05 0.23 -0.04 2.70 2.85 3ir5B1 PRO 303 HA -0.14 0.03 0.30 -0.51 4.44 4.12 3ir5B1 PRO 303 HB2 -0.20 0.02 -0.31 -0.04 2.28 1.75 3ir5B1 PRO 303 HB3 -0.24 -0.00 -0.02 -0.04 2.02 1.72 3ir5B1 PRO 303 HG2 -0.45 -0.06 0.03 -0.04 2.03 1.51 3ir5B1 PRO 303 HG3 -0.67 0.34 0.17 -0.04 2.03 1.83 3ir5B1 PRO 303 HD2 -0.92 0.01 0.30 -0.04 3.68 3.03 3ir5B1 PRO 303 HD3 -0.62 0.38 0.37 -0.04 3.65 3.74 3ir5B1 ASN 304 H -0.15 0.05 -0.45 -0.55 8.53 7.43 3ir5B1 ASN 304 HA -0.07 0.22 0.75 -0.75 4.76 4.89 3ir5B1 ASN 304 HB2 -0.07 -0.02 -0.01 -0.04 2.88 2.73 3ir5B1 ASN 304 HB3 -0.05 -0.02 0.08 -0.04 2.79 2.77 3ir5B1 ASN 304 HD21 -0.12 0.15 0.01 -0.04 7.03 7.03 3ir5B1 ASN 304 HD22 -0.12 -0.04 -0.02 -0.04 7.74 7.52 3ir5B1 ASP 305 H -0.06 0.41 -0.16 -0.55 8.40 8.04 3ir5B1 ASP 305 HA -0.02 0.17 0.61 -0.75 4.63 4.64 3ir5B1 ASP 305 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 3ir5B1 ASP 305 HB3 -0.03 0.08 0.25 -0.04 2.70 2.97 3ir5B1 PRO 306 HA -0.03 0.06 0.38 -0.51 4.44 4.35 3ir5B1 PRO 306 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 3ir5B1 PRO 306 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 3ir5B1 PRO 306 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 3ir5B1 PRO 306 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 3ir5B1 PRO 306 HD2 -0.02 0.04 0.30 -0.04 3.68 3.97 3ir5B1 PRO 306 HD3 -0.02 0.33 0.29 -0.04 3.65 4.22 3ir5B1 LYS 307 H -0.02 0.08 -0.44 -0.55 8.42 7.49 3ir5B1 LYS 307 HA -0.02 0.10 0.43 -0.75 4.32 4.08 3ir5B1 LYS 307 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 3ir5B1 LYS 307 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 3ir5B1 LYS 307 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.25 3ir5B1 LYS 307 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 3ir5B1 LYS 307 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3ir5B1 LYS 307 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3ir5B1 LYS 307 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3ir5B1 LYS 307 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3ir5B1 VAL 308 H -0.03 0.18 -0.18 -0.55 8.24 7.67 3ir5B1 VAL 308 HA -0.03 0.07 0.40 -0.75 4.13 3.81 3ir5B1 VAL 308 HB -0.04 0.21 0.13 -0.04 2.12 2.38 3ir5B1 VAL 308 HG13 -0.05 -0.01 -0.32 -0.04 0.97 0.55 3ir5B1 VAL 308 HG23 -0.01 -0.05 0.03 -0.04 0.95 0.87 3ir5B1 ILE 309 H -0.04 0.56 -0.10 -0.55 8.25 8.12 3ir5B1 ILE 309 HA -0.05 0.06 0.32 -0.75 4.18 3.76 3ir5B1 ILE 309 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 3ir5B1 ILE 309 HG12 -0.05 0.07 -0.05 -0.04 1.49 1.42 3ir5B1 ILE 309 HG13 -0.05 0.12 -0.26 -0.04 1.21 0.98 3ir5B1 ILE 309 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3ir5B1 ILE 309 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 3ir5B1 GLU 310 H -0.03 0.54 -0.17 -0.55 8.60 8.39 3ir5B1 GLU 310 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 3ir5B1 GLU 310 HB2 -0.02 0.22 0.19 -0.04 2.09 2.45 3ir5B1 GLU 310 HB3 -0.02 0.07 0.06 -0.04 1.99 2.05 3ir5B1 GLU 310 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.25 3ir5B1 GLU 310 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 3ir5B1 GLN 311 H -0.03 0.38 -0.38 -0.55 8.47 7.90 3ir5B1 GLN 311 HA -0.03 0.02 0.48 -0.75 4.36 4.09 3ir5B1 GLN 311 HB2 -0.02 0.04 0.10 -0.04 2.15 2.22 3ir5B1 GLN 311 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 3ir5B1 GLN 311 HG2 -0.03 -0.03 -0.09 -0.04 2.40 2.21 3ir5B1 GLN 311 HG3 -0.04 -0.05 -0.20 -0.04 2.39 2.06 3ir5B1 GLN 311 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 3ir5B1 GLN 311 HE22 -0.03 -0.07 -0.02 -0.04 7.69 7.52 3ir5B1 ALA 312 H -0.04 0.63 -0.14 -0.55 8.40 8.31 3ir5B1 ALA 312 HA -0.06 0.00 0.35 -0.75 4.34 3.88 3ir5B1 ALA 312 HB3 -0.05 0.03 0.06 -0.04 1.41 1.40 3ir5B1 ILE 313 H -0.04 0.55 -0.11 -0.55 8.25 8.10 3ir5B1 ILE 313 HA -0.04 0.12 0.35 -0.75 4.18 3.85 3ir5B1 ILE 313 HB -0.03 0.11 0.14 -0.04 1.89 2.06 3ir5B1 ILE 313 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.39 3ir5B1 ILE 313 HG13 -0.04 0.19 0.05 -0.04 1.21 1.37 3ir5B1 ILE 313 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3ir5B1 ILE 313 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.73 3ir5B1 LYS 314 H -0.03 0.46 -0.16 -0.55 8.42 8.13 3ir5B1 LYS 314 HA -0.03 -0.05 0.37 -0.75 4.32 3.86 3ir5B1 LYS 314 HB2 -0.02 0.06 0.19 -0.04 1.87 2.05 3ir5B1 LYS 314 HB3 -0.03 0.13 0.15 -0.04 1.79 2.00 3ir5B1 LYS 314 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 3ir5B1 LYS 314 HG3 -0.02 -0.07 0.08 -0.04 1.46 1.41 3ir5B1 LYS 314 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 3ir5B1 LYS 314 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 3ir5B1 LYS 314 HE2 -0.02 0.06 0.02 -0.04 2.99 3.00 3ir5B1 LYS 314 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3ir5B1 ASP 315 H -0.04 0.49 -0.37 -0.55 8.40 7.93 3ir5B1 ASP 315 HA -0.03 0.07 0.70 -0.75 4.63 4.61 3ir5B1 ASP 315 HB2 -0.05 0.05 0.19 -0.04 2.71 2.85 3ir5B1 ASP 315 HB3 -0.06 0.06 0.25 -0.04 2.70 2.91 3ir5B1 GLY 316 H -0.04 0.61 -0.36 -0.55 8.43 8.09 3ir5B1 GLY 316 HA2 -0.04 -0.05 0.28 -0.51 4.01 3.68 3ir5B1 GLY 316 HA3 -0.04 0.08 0.64 -0.51 4.01 4.18 3ir5B1 ILE 317 H -0.05 0.50 -0.11 -0.55 8.25 8.04 3ir5B1 ILE 317 HA -0.05 0.11 0.48 -0.75 4.18 3.96 3ir5B1 ILE 317 HB -0.06 -0.11 -0.13 -0.04 1.89 1.55 3ir5B1 ILE 317 HG12 -0.07 0.20 -0.06 -0.04 1.49 1.52 3ir5B1 ILE 317 HG13 -0.08 -0.10 -0.17 -0.04 1.21 0.82 3ir5B1 ILE 317 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.72 3ir5B1 ILE 317 HD13 -0.08 0.04 -0.16 -0.04 0.88 0.64 3ir5B1 PRO 318 HA -0.17 0.06 0.40 -0.51 4.44 4.23 3ir5B1 PRO 318 HB2 -0.13 -0.15 0.01 -0.04 2.28 1.97 3ir5B1 PRO 318 HB3 -0.71 -0.03 0.11 -0.04 2.02 1.34 3ir5B1 PRO 318 HG2 -0.04 0.09 0.04 -0.04 2.03 2.08 3ir5B1 PRO 318 HG3 -0.19 0.10 0.11 -0.04 2.03 2.01 3ir5B1 PRO 318 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 3ir5B1 PRO 318 HD3 -0.05 0.35 0.35 -0.04 3.65 4.25 3ir5B1 LEU 319 H -0.10 0.15 0.17 -0.55 8.37 8.05 3ir5B1 LEU 319 HA -0.04 0.16 0.42 -0.75 4.35 4.14 3ir5B1 LEU 319 HB2 -0.02 -0.05 0.15 -0.04 1.64 1.67 3ir5B1 LEU 319 HB3 -0.02 0.03 0.03 -0.04 1.64 1.65 3ir5B1 LEU 319 HG -0.05 0.01 0.11 -0.04 1.64 1.66 3ir5B1 LEU 319 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 3ir5B1 LEU 319 HD23 -0.03 0.03 0.01 -0.04 0.89 0.85 3ir5B1 SER 320 H 0.03 0.11 -0.06 -0.55 8.46 8.00 3ir5B1 SER 320 HA 0.04 0.09 0.37 -0.75 4.49 4.23 3ir5B1 SER 320 HB2 0.09 0.07 0.08 -0.04 3.95 4.14 3ir5B1 SER 320 HB3 0.13 0.00 0.10 -0.04 3.93 4.12 3ir5B1 VAL 321 H 0.03 0.14 -0.61 -0.55 8.24 7.25 3ir5B1 VAL 321 HA 0.03 0.08 0.45 -0.75 4.13 3.94 3ir5B1 VAL 321 HB -0.01 0.20 -0.00 -0.04 2.12 2.27 3ir5B1 VAL 321 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 3ir5B1 VAL 321 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.96 3ir5B1 ILE 322 H -0.02 0.41 -0.13 -0.55 8.25 7.95 3ir5B1 ILE 322 HA -0.05 0.04 0.36 -0.75 4.18 3.77 3ir5B1 ILE 322 HB -0.03 0.08 0.13 -0.04 1.89 2.03 3ir5B1 ILE 322 HG12 -0.05 -0.04 -0.06 -0.04 1.49 1.29 3ir5B1 ILE 322 HG13 -0.04 0.15 -0.11 -0.04 1.21 1.17 3ir5B1 ILE 322 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 3ir5B1 ILE 322 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 3ir5B1 GLU 323 H -0.01 0.45 -0.18 -0.55 8.60 8.31 3ir5B1 GLU 323 HA -0.02 0.05 0.36 -0.75 4.29 3.92 3ir5B1 GLU 323 HB2 0.01 0.06 0.08 -0.04 2.09 2.19 3ir5B1 GLU 323 HB3 0.00 0.00 -0.07 -0.04 1.99 1.88 3ir5B1 GLU 323 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3ir5B1 GLU 323 HG3 -0.00 0.08 -0.02 -0.04 2.34 2.36 3ir5B1 ALA 324 H 0.00 0.41 -0.27 -0.55 8.40 8.00 3ir5B1 ALA 324 HA 0.01 0.05 0.42 -0.75 4.34 4.06 3ir5B1 ALA 324 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 3ir5B1 ALA 325 H -0.04 0.52 -0.26 -0.55 8.40 8.07 3ir5B1 ALA 325 HA -0.09 -0.00 0.43 -0.75 4.34 3.92 3ir5B1 ALA 325 HB3 -0.10 0.04 0.06 -0.04 1.41 1.36 3ir5B1 GLN 326 H -0.07 0.33 -0.68 -0.55 8.47 7.50 3ir5B1 GLN 326 HA -0.18 0.04 0.63 -0.75 4.36 4.10 3ir5B1 GLN 326 HB2 -0.05 0.15 0.06 -0.04 2.15 2.27 3ir5B1 GLN 326 HB3 -0.07 -0.10 0.06 -0.04 2.02 1.87 3ir5B1 GLN 326 HG2 -0.11 -0.03 -0.28 -0.04 2.40 1.94 3ir5B1 GLN 326 HG3 -0.08 0.33 -0.00 -0.04 2.39 2.60 3ir5B1 GLN 326 HE21 -0.04 -0.13 -0.04 -0.04 6.97 6.72 3ir5B1 GLN 326 HE22 -0.06 0.41 0.06 -0.04 7.69 8.06 3ir5B1 GLN 327 H -0.04 0.48 -0.27 -0.55 8.47 8.09 3ir5B1 GLN 327 HA 0.00 0.12 0.78 -0.75 4.36 4.51 3ir5B1 GLN 327 HB2 0.03 0.06 0.08 -0.04 2.15 2.28 3ir5B1 GLN 327 HB3 0.07 -0.04 0.16 -0.04 2.02 2.17 3ir5B1 GLN 327 HG2 0.03 -0.04 -0.07 -0.04 2.40 2.27 3ir5B1 GLN 327 HG3 -0.00 -0.01 -0.35 -0.04 2.39 1.99 3ir5B1 GLN 327 HE21 0.02 -0.09 -0.09 -0.04 6.97 6.77 3ir5B1 GLN 327 HE22 0.01 0.00 -0.07 -0.04 7.69 7.59 3ir5B1 SER 328 H -0.08 0.16 -0.23 -0.55 8.46 7.76 3ir5B1 SER 328 HA 0.01 0.19 0.59 -0.75 4.49 4.53 3ir5B1 SER 328 HB2 -0.06 0.06 0.23 -0.04 3.95 4.14 3ir5B1 SER 328 HB3 -0.07 0.07 0.21 -0.04 3.93 4.09 3ir5B1 PRO 329 HA -0.37 0.05 0.45 -0.51 4.44 4.06 3ir5B1 PRO 329 HB2 0.13 -0.04 -0.04 -0.04 2.28 2.29 3ir5B1 PRO 329 HB3 0.35 0.20 0.13 -0.04 2.02 2.65 3ir5B1 PRO 329 HG2 0.13 -0.20 -0.15 -0.04 2.03 1.77 3ir5B1 PRO 329 HG3 0.22 0.30 0.01 -0.04 2.03 2.52 3ir5B1 PRO 329 HD2 0.06 0.01 0.32 -0.04 3.68 4.04 3ir5B1 PRO 329 HD3 0.15 0.37 0.28 -0.04 3.65 4.40 3ir5B1 VAL 330 H -0.03 0.20 -0.26 -0.55 8.24 7.60 3ir5B1 VAL 330 HA -0.11 0.05 0.24 -0.75 4.13 3.56 3ir5B1 VAL 330 HB -0.10 0.05 -0.14 -0.04 2.12 1.89 3ir5B1 VAL 330 HG13 -0.25 0.00 -0.29 -0.04 0.97 0.39 3ir5B1 VAL 330 HG23 0.02 0.02 -0.29 -0.04 0.95 0.67 3ir5B1 TYR 331 H -0.07 0.19 -0.40 -0.55 8.29 7.46 3ir5B1 TYR 331 HA -0.29 0.07 0.48 -0.75 4.56 4.07 3ir5B1 TYR 331 HB2 -0.23 0.13 0.15 -0.04 3.06 3.07 3ir5B1 TYR 331 HB3 -0.23 0.15 0.10 -0.04 2.98 2.95 3ir5B1 TYR 331 HD2 -0.23 0.02 -0.08 -0.04 7.15 6.82 3ir5B1 TYR 331 HE2 -0.09 0.04 -0.12 -0.04 6.85 6.64 3ir5B1 LYS 332 H -0.32 0.45 -0.24 -0.55 8.42 7.74 3ir5B1 LYS 332 HA -0.74 -0.03 0.40 -0.75 4.32 3.20 3ir5B1 LYS 332 HB2 -1.08 0.19 0.11 -0.04 1.87 1.04 3ir5B1 LYS 332 HB3 -2.31 -0.08 0.01 -0.04 1.79 -0.63 3ir5B1 LYS 332 HG2 -0.43 -0.08 -0.03 -0.04 1.46 0.88 3ir5B1 LYS 332 HG3 -0.38 0.37 0.00 -0.04 1.46 1.40 3ir5B1 LYS 332 HD2 -0.99 0.03 -0.07 -0.04 1.69 0.61 3ir5B1 LYS 332 HD3 -0.44 -0.09 -0.06 -0.04 1.68 1.06 3ir5B1 LYS 332 HE2 -0.15 0.10 -0.34 -0.04 2.99 2.56 3ir5B1 LYS 332 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 3ir5B1 MET 333 H -0.40 0.47 -0.27 -0.55 8.47 7.73 3ir5B1 MET 333 HA 0.04 0.04 0.63 -0.75 4.52 4.47 3ir5B1 MET 333 HB2 -0.10 0.09 0.01 -0.04 2.15 2.11 3ir5B1 MET 333 HB3 0.06 -0.08 -0.10 -0.04 2.03 1.87 3ir5B1 MET 333 HG2 0.30 -0.04 -0.07 -0.04 2.63 2.77 3ir5B1 MET 333 HG3 -0.03 0.05 -0.10 -0.04 2.56 2.45 3ir5B1 MET 333 HE3 -0.66 0.01 -0.15 -0.04 2.10 1.26 3ir5B1 ALA 334 H -0.23 0.50 -0.12 -0.55 8.40 8.00 3ir5B1 ALA 334 HA 0.21 0.18 0.72 -0.75 4.34 4.70 3ir5B1 ALA 334 HB3 -0.30 -0.00 0.02 -0.04 1.41 1.08 3ir5B1 MET 335 H -0.45 0.52 0.08 -0.55 8.47 8.07 3ir5B1 MET 335 HA -0.14 0.23 0.87 -0.75 4.52 4.72 3ir5B1 MET 335 HB2 -1.34 0.10 0.17 -0.04 2.15 1.04 3ir5B1 MET 335 HB3 -0.68 -0.05 -0.08 -0.04 2.03 1.18 3ir5B1 MET 335 HG2 -0.18 -0.04 -0.07 -0.04 2.63 2.30 3ir5B1 MET 335 HG3 -0.34 -0.01 -0.05 -0.04 2.56 2.12 3ir5B1 MET 335 HE3 -0.09 -0.02 -0.00 -0.04 2.10 1.95 3ir5B1 GLU 336 H -0.47 0.21 0.03 -0.55 8.60 7.82 3ir5B1 GLU 336 HA -0.13 0.16 0.73 -0.75 4.29 4.30 3ir5B1 GLU 336 HB2 -0.90 0.13 0.28 -0.04 2.09 1.55 3ir5B1 GLU 336 HB3 -0.24 -0.06 0.02 -0.04 1.99 1.68 3ir5B1 GLU 336 HG2 -0.12 0.00 -0.06 -0.04 2.34 2.13 3ir5B1 GLU 336 HG3 -0.35 0.04 -0.03 -0.04 2.34 1.96 3ir5B1 TRP 337 H -0.35 0.62 0.19 -0.55 7.97 7.88 3ir5B1 TRP 337 HA -0.01 0.08 0.47 -0.75 4.62 4.41 3ir5B1 TRP 337 HB2 -0.03 -0.03 0.08 -0.04 3.23 3.20 3ir5B1 TRP 337 HB3 -0.02 -0.02 0.05 -0.04 3.23 3.20 3ir5B1 TRP 337 HD1 -0.03 0.00 -0.15 -0.04 7.22 7.01 3ir5B1 TRP 337 HE1 -0.03 -0.10 -0.01 -0.04 10.20 10.02 3ir5B1 TRP 337 HE3 -0.10 -0.02 -0.12 -0.04 7.59 7.30 3ir5B1 TRP 337 HZ2 -0.09 -0.06 -0.16 -0.04 7.44 7.08 3ir5B1 TRP 337 HZ3 -0.24 0.03 -0.09 -0.04 7.13 6.78 3ir5B1 TRP 337 HH2 -0.52 0.05 -0.09 -0.04 7.19 6.59 3ir5B1 LYS 338 H 0.08 0.02 -0.61 -0.55 8.42 7.35 3ir5B1 LYS 338 HA 0.17 0.20 0.15 -0.75 4.32 4.09 3ir5B1 LYS 338 HB2 0.12 0.18 -0.10 -0.04 1.87 2.04 3ir5B1 LYS 338 HB3 0.16 -0.08 0.12 -0.04 1.79 1.95 3ir5B1 LYS 338 HG2 0.08 0.11 -0.50 -0.04 1.46 1.11 3ir5B1 LYS 338 HG3 0.09 -0.09 -0.12 -0.04 1.46 1.30 3ir5B1 LYS 338 HD2 0.17 -0.12 -0.00 -0.04 1.69 1.71 3ir5B1 LYS 338 HD3 0.13 0.24 -0.06 -0.04 1.68 1.95 3ir5B1 LYS 338 HE2 0.01 -0.05 0.08 -0.04 2.99 2.98 3ir5B1 LYS 338 HE3 -0.00 0.40 0.03 -0.04 2.99 3.38 3ir5B1 LEU 339 H 0.20 0.26 -0.04 -0.55 8.37 8.24 3ir5B1 LEU 339 HA 0.11 0.13 0.70 -0.75 4.35 4.53 3ir5B1 LEU 339 HB2 0.20 -0.05 0.02 -0.04 1.64 1.77 3ir5B1 LEU 339 HB3 0.12 -0.05 0.01 -0.04 1.64 1.68 3ir5B1 LEU 339 HG 0.32 -0.05 -0.20 -0.04 1.64 1.66 3ir5B1 LEU 339 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 3ir5B1 LEU 339 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 3ir5B1 ALA 340 H 0.20 0.46 -0.01 -0.55 8.40 8.50 3ir5B1 ALA 340 HA 0.20 0.24 0.58 -0.75 4.34 4.60 3ir5B1 ALA 340 HB3 0.30 -0.05 -0.28 -0.04 1.41 1.35 3ir5B1 LEU 341 H 0.12 0.71 0.37 -0.55 8.37 9.03 3ir5B1 LEU 341 HA -0.52 0.18 0.87 -0.75 4.35 4.12 3ir5B1 LEU 341 HB2 -0.21 -0.01 0.09 -0.04 1.64 1.47 3ir5B1 LEU 341 HB3 -0.53 0.08 0.08 -0.04 1.64 1.22 3ir5B1 LEU 341 HG -0.08 0.08 -0.35 -0.04 1.64 1.24 3ir5B1 LEU 341 HD13 -0.21 -0.02 -0.21 -0.04 0.93 0.45 3ir5B1 LEU 341 HD23 -0.45 0.06 -0.15 -0.04 0.89 0.30 3ir5B1 PRO 342 HA -1.23 0.07 0.51 -0.51 4.44 3.28 3ir5B1 PRO 342 HB2 -0.35 -0.01 -0.04 -0.04 2.28 1.84 3ir5B1 PRO 342 HB3 -1.20 0.08 0.05 -0.04 2.02 0.91 3ir5B1 PRO 342 HG2 -0.49 0.14 0.07 -0.04 2.03 1.71 3ir5B1 PRO 342 HG3 -0.41 -0.04 0.08 -0.04 2.03 1.62 3ir5B1 PRO 342 HD2 -0.98 0.11 0.27 -0.04 3.68 3.04 3ir5B1 PRO 342 HD3 -1.99 0.15 0.18 -0.04 3.65 1.95 3ir5B1 LEU 343 H 0.01 0.15 0.16 -0.55 8.37 8.14 3ir5B1 LEU 343 HA -0.18 0.22 0.91 -0.75 4.35 4.55 3ir5B1 LEU 343 HB2 0.16 0.05 0.08 -0.04 1.64 1.89 3ir5B1 LEU 343 HB3 0.31 -0.08 0.21 -0.04 1.64 2.04 3ir5B1 LEU 343 HG 0.52 -0.02 -0.14 -0.04 1.64 1.96 3ir5B1 LEU 343 HD13 -0.23 0.05 0.03 -0.04 0.93 0.74 3ir5B1 LEU 343 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.10 3ir5B1 HIS 344 H -0.41 0.61 0.31 -0.55 8.41 8.38 3ir5B1 HIS 344 HA -0.34 0.02 0.30 -0.75 4.63 3.86 3ir5B1 HIS 344 HB2 -0.36 0.06 -0.20 -0.04 3.26 2.73 3ir5B1 HIS 344 HB3 -1.65 -0.11 0.19 -0.04 3.20 1.59 3ir5B1 HIS 344 HD2 0.23 -0.04 -0.06 -0.04 6.97 7.06 3ir5B1 HIS 344 HE1 -0.26 -0.00 -0.01 -0.04 7.75 7.44 3ir5B1 PRO 345 HA 0.02 0.03 0.37 -0.51 4.44 4.35 3ir5B1 PRO 345 HB2 -0.02 -0.03 -0.07 -0.04 2.28 2.11 3ir5B1 PRO 345 HB3 -0.09 0.07 -0.01 -0.04 2.02 1.96 3ir5B1 PRO 345 HG2 -0.11 -0.03 -0.09 -0.04 2.03 1.76 3ir5B1 PRO 345 HG3 -0.17 0.16 0.02 -0.04 2.03 1.99 3ir5B1 PRO 345 HD2 -0.23 -0.07 -0.17 -0.04 3.68 3.17 3ir5B1 PRO 345 HD3 -0.25 0.33 -0.29 -0.04 3.65 3.41 3ir5B1 GLU 346 H -0.14 0.07 -0.47 -0.55 8.60 7.51 3ir5B1 GLU 346 HA 0.01 0.12 0.42 -0.75 4.29 4.09 3ir5B1 GLU 346 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3ir5B1 GLU 346 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.94 3ir5B1 GLU 346 HG2 -0.07 0.09 -0.20 -0.04 2.34 2.12 3ir5B1 GLU 346 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 3ir5B1 TYR 347 H -0.05 0.43 -0.34 -0.55 8.29 7.79 3ir5B1 TYR 347 HA 0.06 0.20 0.60 -0.75 4.56 4.66 3ir5B1 TYR 347 HB2 0.13 -0.04 0.10 -0.04 3.06 3.22 3ir5B1 TYR 347 HB3 0.07 -0.11 0.18 -0.04 2.98 3.08 3ir5B1 TYR 347 HD2 -0.42 -0.02 -0.08 -0.04 7.15 6.59 3ir5B1 TYR 347 HE2 -0.38 -0.00 -0.05 -0.04 6.85 6.37 3ir5B1 ARG 348 H 0.16 0.41 -0.26 -0.55 8.46 8.22 3ir5B1 ARG 348 HA 0.08 0.06 0.35 -0.75 4.34 4.07 3ir5B1 ARG 348 HB2 0.26 0.12 -0.16 -0.04 1.90 2.07 3ir5B1 ARG 348 HB3 -0.07 0.01 0.23 -0.04 1.80 1.94 3ir5B1 ARG 348 HG2 0.02 0.15 0.08 -0.04 1.67 1.88 3ir5B1 ARG 348 HG3 0.09 -0.03 -0.13 -0.04 1.67 1.56 3ir5B1 ARG 348 HD2 0.15 0.07 -0.30 -0.04 3.22 3.11 3ir5B1 ARG 348 HD3 0.05 0.02 -0.15 -0.04 3.22 3.10 3ir5B1 THR 349 H 0.30 0.05 -0.22 -0.55 8.28 7.86 3ir5B1 THR 349 HA 0.23 0.48 0.79 -0.75 4.39 5.14 3ir5B1 THR 349 HB 0.30 -0.17 -0.15 -0.04 4.32 4.26 3ir5B1 THR 349 HG23 0.51 0.04 -0.04 -0.04 1.22 1.70 3ir5B1 LEU 350 H 0.14 0.09 -0.14 -0.55 8.37 7.91 3ir5B1 LEU 350 HA 0.14 0.11 0.27 -0.75 4.35 4.11 3ir5B1 LEU 350 HB2 0.03 -0.08 0.12 -0.04 1.64 1.66 3ir5B1 LEU 350 HB3 0.04 0.08 0.07 -0.04 1.64 1.78 3ir5B1 LEU 350 HG -0.03 0.04 -0.40 -0.04 1.64 1.21 3ir5B1 LEU 350 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.73 3ir5B1 LEU 350 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.73 3ir5B1 PRO 351 HA 0.14 -0.06 0.33 -0.51 4.44 4.34 3ir5B1 PRO 351 HB2 0.24 0.04 0.05 -0.04 2.28 2.57 3ir5B1 PRO 351 HB3 0.18 0.01 0.08 -0.04 2.02 2.26 3ir5B1 PRO 351 HG2 0.28 0.04 0.03 -0.04 2.03 2.34 3ir5B1 PRO 351 HG3 0.17 0.23 -0.03 -0.04 2.03 2.35 3ir5B1 PRO 351 HD2 0.20 0.11 0.14 -0.04 3.68 4.08 3ir5B1 PRO 351 HD3 0.25 0.03 0.05 -0.04 3.65 3.93 3ir5B1 MET 352 H 0.11 0.30 0.06 -0.55 8.47 8.40 3ir5B1 MET 352 HA 0.11 0.19 0.82 -0.75 4.52 4.90 3ir5B1 MET 352 HB2 -0.02 0.31 0.05 -0.04 2.15 2.45 3ir5B1 MET 352 HB3 -0.09 -0.11 0.14 -0.04 2.03 1.94 3ir5B1 MET 352 HG2 0.02 -0.05 -0.23 -0.04 2.63 2.32 3ir5B1 MET 352 HG3 -0.10 0.10 -0.07 -0.04 2.56 2.45 3ir5B1 MET 352 HE3 -0.20 -0.02 -0.12 -0.04 2.10 1.72 3ir5B1 VAL 353 H 0.30 0.06 -0.11 -0.55 8.24 7.94 3ir5B1 VAL 353 HA 0.13 0.23 0.99 -0.75 4.13 4.73 3ir5B1 VAL 353 HB 0.17 -0.10 0.15 -0.04 2.12 2.29 3ir5B1 VAL 353 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3ir5B1 VAL 353 HG23 0.14 0.05 -0.08 -0.04 0.95 1.02 3ir5B1 TRP 354 H 0.27 0.59 0.24 -0.55 7.97 8.53 3ir5B1 TRP 354 HA 0.22 0.16 0.93 -0.75 4.62 5.18 3ir5B1 TRP 354 HB2 0.06 -0.03 -0.09 -0.04 3.23 3.13 3ir5B1 TRP 354 HB3 0.10 0.01 -0.18 -0.04 3.23 3.12 3ir5B1 TRP 354 HD1 0.12 -0.21 -1.01 -0.04 7.22 6.08 3ir5B1 TRP 354 HE1 0.16 0.41 -0.10 -0.04 10.20 10.63 3ir5B1 TRP 354 HE3 0.12 0.01 -0.63 -0.04 7.59 7.05 3ir5B1 TRP 354 HZ2 0.11 -0.02 -0.07 -0.04 7.44 7.43 3ir5B1 TRP 354 HZ3 0.30 0.17 0.02 -0.04 7.13 7.58 3ir5B1 TRP 354 HH2 0.17 0.01 -0.02 -0.04 7.19 7.31 3ir5B1 TYR 355 H 0.34 0.88 0.37 -0.55 8.29 9.34 3ir5B1 TYR 355 HA 0.16 0.16 1.12 -0.75 4.56 5.24 3ir5B1 TYR 355 HB2 0.02 0.04 -0.00 -0.04 3.06 3.08 3ir5B1 TYR 355 HB3 0.08 0.01 -0.03 -0.04 2.98 3.00 3ir5B1 TYR 355 HD2 0.10 -0.01 -0.11 -0.04 7.15 7.09 3ir5B1 TYR 355 HE2 0.14 0.09 -0.02 -0.04 6.85 7.02 3ir5B1 VAL 356 H 0.19 0.52 0.40 -0.55 8.24 8.80 3ir5B1 VAL 356 HA 0.12 0.47 0.91 -0.75 4.13 4.87 3ir5B1 VAL 356 HB 0.12 -0.26 0.26 -0.04 2.12 2.21 3ir5B1 VAL 356 HG13 0.08 0.09 -0.05 -0.04 0.97 1.05 3ir5B1 VAL 356 HG23 0.11 -0.00 -0.28 -0.04 0.95 0.74 3ir5B1 PRO 357 HA 0.05 0.06 0.46 -0.51 4.44 4.50 3ir5B1 PRO 357 HB2 -0.00 0.09 0.01 -0.04 2.28 2.33 3ir5B1 PRO 357 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3ir5B1 PRO 357 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 3ir5B1 PRO 357 HG3 -0.01 0.02 0.13 -0.04 2.03 2.13 3ir5B1 PRO 357 HD2 0.05 0.31 0.36 -0.04 3.68 4.36 3ir5B1 PRO 357 HD3 0.02 0.16 0.22 -0.04 3.65 4.00 3ir5B1 PRO 358 HA 0.05 0.01 0.68 -0.51 4.44 4.68 3ir5B1 PRO 358 HB2 0.03 0.26 0.06 -0.04 2.28 2.59 3ir5B1 PRO 358 HB3 0.07 0.01 -0.28 -0.04 2.02 1.78 3ir5B1 PRO 358 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 3ir5B1 PRO 358 HG3 0.03 -0.02 0.03 -0.04 2.03 2.04 3ir5B1 PRO 358 HD2 0.02 0.04 0.18 -0.04 3.68 3.87 3ir5B1 PRO 358 HD3 0.06 0.10 0.17 -0.04 3.65 3.94 3ir5B1 LEU 359 H 0.03 0.07 0.18 -0.55 8.37 8.10 3ir5B1 LEU 359 HA -0.00 0.10 0.61 -0.75 4.35 4.31 3ir5B1 LEU 359 HB2 0.03 0.03 0.05 -0.04 1.64 1.70 3ir5B1 LEU 359 HB3 0.01 -0.03 0.14 -0.04 1.64 1.72 3ir5B1 LEU 359 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 3ir5B1 LEU 359 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 3ir5B1 LEU 359 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 3ir5B1 SER 360 H -0.00 0.29 0.19 -0.55 8.46 8.39 3ir5B1 SER 360 HA 0.00 0.14 0.52 -0.75 4.49 4.40 3ir5B1 SER 360 HB2 -0.03 0.10 0.11 -0.04 3.95 4.09 3ir5B1 SER 360 HB3 -0.04 0.16 -0.11 -0.04 3.93 3.90 3ir5B1 PRO 361 HA 0.01 0.01 0.47 -0.51 4.44 4.42 3ir5B1 PRO 361 HB2 0.00 0.14 0.00 -0.04 2.28 2.38 3ir5B1 PRO 361 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 3ir5B1 PRO 361 HG2 0.01 0.07 0.08 -0.04 2.03 2.15 3ir5B1 PRO 361 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 3ir5B1 PRO 361 HD2 0.01 0.13 0.20 -0.04 3.68 3.97 3ir5B1 PRO 361 HD3 0.01 0.13 0.22 -0.04 3.65 3.97 3ir5B1 ILE 362 H 0.00 0.04 0.16 -0.55 8.25 7.90 3ir5B1 ILE 362 HA -0.00 0.15 0.46 -0.75 4.18 4.03 3ir5B1 ILE 362 HB 0.00 0.04 0.09 -0.04 1.89 1.98 3ir5B1 ILE 362 HG12 0.00 -0.11 0.12 -0.04 1.49 1.46 3ir5B1 ILE 362 HG13 0.00 0.16 -0.12 -0.04 1.21 1.21 3ir5B1 ILE 362 HG23 0.00 -0.03 -0.00 -0.04 0.93 0.86 3ir5B1 ILE 362 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 3ir5B1 GLN 363 H -0.00 0.61 0.21 -0.55 8.47 8.74 3ir5B1 GLN 363 HA 0.01 0.09 0.38 -0.75 4.36 4.09 3ir5B1 GLN 363 HB2 0.01 -0.00 0.02 -0.04 2.15 2.13 3ir5B1 GLN 363 HB3 0.02 0.05 0.02 -0.04 2.02 2.06 3ir5B1 GLN 363 HG2 0.00 0.34 0.09 -0.04 2.40 2.79 3ir5B1 GLN 363 HG3 0.00 -0.12 -0.11 -0.04 2.39 2.12 3ir5B1 GLN 363 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 3ir5B1 GLN 363 HE22 0.00 -0.10 -0.04 -0.04 7.69 7.50 3ir5B1 SER 364 H -0.00 0.13 0.14 -0.55 8.46 8.18 3ir5B1 SER 364 HA -0.00 0.09 0.57 -0.75 4.49 4.40 3ir5B1 SER 364 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.90 3ir5B1 SER 364 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 3ir5B1 ALA 365 H 0.00 0.24 0.16 -0.55 8.40 8.25 3ir5B1 ALA 365 HA -0.00 0.16 0.85 -0.75 4.34 4.59 3ir5B1 ALA 365 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 3ir5B1 ALA 366 H -0.00 0.11 0.13 -0.55 8.40 8.09 3ir5B1 ALA 366 HA 0.00 0.07 0.37 -0.75 4.34 4.02 3ir5B1 ALA 366 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 3ir5B1 ASP 367 H 0.00 0.06 -0.10 -0.55 8.40 7.81 3ir5B1 ASP 367 HA 0.00 0.30 0.91 -0.75 4.63 5.08 3ir5B1 ASP 367 HB2 0.00 -0.03 0.14 -0.04 2.71 2.79 3ir5B1 ASP 367 HB3 0.00 0.08 -0.04 -0.04 2.70 2.70 3ir5B1 ALA 368 H 0.00 0.15 0.13 -0.55 8.40 8.14 3ir5B1 ALA 368 HA 0.01 0.10 0.34 -0.75 4.34 4.03 3ir5B1 ALA 368 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 3ir5B1 GLY 369 H 0.00 -0.24 -1.25 -0.55 8.43 6.40 3ir5B1 GLY 369 HA2 0.00 -0.08 0.21 -0.51 4.01 3.64 3ir5B1 GLY 369 HA3 0.00 0.11 0.29 -0.51 4.01 3.90 3ir5B1 GLU 370 H 0.00 0.17 0.15 -0.55 8.60 8.38 3ir5B1 GLU 370 HA 0.01 0.21 0.79 -0.75 4.29 4.54 3ir5B1 GLU 370 HB2 0.00 -0.10 -0.14 -0.04 2.09 1.82 3ir5B1 GLU 370 HB3 0.00 0.13 0.01 -0.04 1.99 2.10 3ir5B1 GLU 370 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 3ir5B1 GLU 370 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 3ir5B1 LEU 371 H 0.01 0.05 0.12 -0.55 8.37 8.00 3ir5B1 LEU 371 HA 0.01 0.31 0.42 -0.75 4.35 4.34 3ir5B1 LEU 371 HB2 0.01 -0.05 0.05 -0.04 1.64 1.62 3ir5B1 LEU 371 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 3ir5B1 LEU 371 HG 0.01 -0.04 0.08 -0.04 1.64 1.65 3ir5B1 LEU 371 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3ir5B1 LEU 371 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 3ir5B1 GLY 372 H 0.01 0.36 0.20 -0.55 8.43 8.46 3ir5B1 GLY 372 HA2 -0.00 0.22 0.83 -0.51 4.01 4.55 3ir5B1 GLY 372 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.85 3ir5B1 SER 373 H -0.02 0.15 0.14 -0.55 8.46 8.18 3ir5B1 SER 373 HA -0.04 0.10 0.36 -0.75 4.49 4.15 3ir5B1 SER 373 HB2 -0.05 -0.03 0.11 -0.04 3.95 3.93 3ir5B1 SER 373 HB3 -0.10 0.03 0.03 -0.04 3.93 3.86 3ir5B1 ASN 374 H -0.02 0.03 -0.52 -0.55 8.53 7.47 3ir5B1 ASN 374 HA -0.10 0.18 0.85 -0.75 4.76 4.94 3ir5B1 ASN 374 HB2 0.02 0.16 -0.30 -0.04 2.88 2.72 3ir5B1 ASN 374 HB3 0.09 -0.03 0.03 -0.04 2.79 2.84 3ir5B1 ASN 374 HD21 -0.03 -0.06 -0.06 -0.04 7.03 6.85 3ir5B1 ASN 374 HD22 -0.00 0.40 -0.02 -0.04 7.74 8.08 3ir5B1 GLY 375 H 0.04 0.49 -0.27 -0.55 8.43 8.15 3ir5B1 GLY 375 HA2 0.05 0.04 0.31 -0.51 4.01 3.90 3ir5B1 GLY 375 HA3 0.08 0.01 0.49 -0.51 4.01 4.08 3ir5B1 ILE 376 H 0.03 0.12 0.22 -0.55 8.25 8.07 3ir5B1 ILE 376 HA 0.02 0.10 0.54 -0.75 4.18 4.08 3ir5B1 ILE 376 HB 0.01 0.03 0.06 -0.04 1.89 1.96 3ir5B1 ILE 376 HG12 0.01 -0.06 0.11 -0.04 1.49 1.51 3ir5B1 ILE 376 HG13 0.02 0.09 -0.19 -0.04 1.21 1.08 3ir5B1 ILE 376 HG23 0.01 -0.01 0.03 -0.04 0.93 0.91 3ir5B1 ILE 376 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 3ir5B1 LEU 377 H 0.05 0.15 -0.07 -0.55 8.37 7.95 3ir5B1 LEU 377 HA 0.03 0.09 0.46 -0.75 4.35 4.18 3ir5B1 LEU 377 HB2 0.08 0.12 0.06 -0.04 1.64 1.86 3ir5B1 LEU 377 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 3ir5B1 LEU 377 HG 0.03 -0.11 0.06 -0.04 1.64 1.58 3ir5B1 LEU 377 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 3ir5B1 LEU 377 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3ir5B1 PRO 378 HA 0.01 0.07 0.45 -0.51 4.44 4.46 3ir5B1 PRO 378 HB2 0.01 0.01 -0.10 -0.04 2.28 2.15 3ir5B1 PRO 378 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 3ir5B1 PRO 378 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 3ir5B1 PRO 378 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 3ir5B1 PRO 378 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 3ir5B1 PRO 378 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 3ir5B1 ASP 379 H 0.00 0.15 0.17 -0.55 8.40 8.17 3ir5B1 ASP 379 HA -0.01 0.15 0.65 -0.75 4.63 4.67 3ir5B1 ASP 379 HB2 -0.00 0.04 0.14 -0.04 2.71 2.84 3ir5B1 ASP 379 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 3ir5B1 VAL 380 H -0.01 0.18 0.13 -0.55 8.24 7.99 3ir5B1 VAL 380 HA -0.01 0.14 0.25 -0.75 4.13 3.76 3ir5B1 VAL 380 HB -0.01 0.04 0.10 -0.04 2.12 2.21 3ir5B1 VAL 380 HG13 -0.01 0.00 -0.03 -0.04 0.97 0.90 3ir5B1 VAL 380 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 3ir5B1 GLU 381 H -0.01 -0.02 -0.38 -0.55 8.60 7.65 3ir5B1 GLU 381 HA -0.01 0.15 0.47 -0.75 4.29 4.14 3ir5B1 GLU 381 HB2 -0.00 -0.03 -0.01 -0.04 2.09 2.01 3ir5B1 GLU 381 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 3ir5B1 GLU 381 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 3ir5B1 GLU 381 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 3ir5B1 SER 382 H -0.01 0.39 -0.22 -0.55 8.46 8.08 3ir5B1 SER 382 HA -0.00 0.16 0.65 -0.75 4.49 4.54 3ir5B1 SER 382 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 3ir5B1 SER 382 HB3 -0.00 0.01 0.13 -0.04 3.93 4.04 3ir5B1 LEU 383 H -0.01 0.21 -0.34 -0.55 8.37 7.67 3ir5B1 LEU 383 HA -0.02 0.11 0.30 -0.75 4.35 3.99 3ir5B1 LEU 383 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 3ir5B1 LEU 383 HB3 -0.04 -0.04 -0.00 -0.04 1.64 1.51 3ir5B1 LEU 383 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 3ir5B1 LEU 383 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3ir5B1 LEU 383 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 3ir5B1 ARG 384 H -0.03 0.48 0.10 -0.55 8.46 8.46 3ir5B1 ARG 384 HA -0.01 0.06 0.45 -0.75 4.34 4.09 3ir5B1 ARG 384 HB2 0.04 0.00 -0.01 -0.04 1.90 1.89 3ir5B1 ARG 384 HB3 0.01 0.02 -0.23 -0.04 1.80 1.55 3ir5B1 ARG 384 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3ir5B1 ARG 384 HG3 -0.00 -0.06 -0.20 -0.04 1.67 1.37 3ir5B1 ARG 384 HD2 0.00 0.08 -0.31 -0.04 3.22 2.95 3ir5B1 ARG 384 HD3 0.01 -0.12 0.01 -0.04 3.22 3.08 3ir5B1 ILE 385 H -0.16 0.04 -0.23 -0.55 8.25 7.35 3ir5B1 ILE 385 HA -1.02 0.13 0.47 -0.75 4.18 3.01 3ir5B1 ILE 385 HB -0.21 -0.01 -0.05 -0.04 1.89 1.57 3ir5B1 ILE 385 HG12 -0.39 0.00 -0.11 -0.04 1.49 0.96 3ir5B1 ILE 385 HG13 -0.17 -0.06 -0.07 -0.04 1.21 0.87 3ir5B1 ILE 385 HG23 -0.43 -0.00 -0.25 -0.04 0.93 0.21 3ir5B1 ILE 385 HD13 -0.07 0.04 -0.14 -0.04 0.88 0.66 3ir5B1 PRO 386 HA -0.06 0.08 0.45 -0.51 4.44 4.39 3ir5B1 PRO 386 HB2 -0.00 -0.17 0.04 -0.04 2.28 2.11 3ir5B1 PRO 386 HB3 0.10 0.11 0.10 -0.04 2.02 2.28 3ir5B1 PRO 386 HG2 -0.40 -0.10 0.10 -0.04 2.03 1.60 3ir5B1 PRO 386 HG3 -0.61 0.07 0.06 -0.04 2.03 1.51 3ir5B1 PRO 386 HD2 -1.88 0.05 0.20 -0.04 3.68 2.02 3ir5B1 PRO 386 HD3 -0.73 0.34 0.23 -0.04 3.65 3.45 3ir5B1 VAL 387 H -0.04 0.24 0.19 -0.55 8.24 8.08 3ir5B1 VAL 387 HA -0.06 0.12 0.35 -0.75 4.13 3.79 3ir5B1 VAL 387 HB -0.04 0.15 0.12 -0.04 2.12 2.31 3ir5B1 VAL 387 HG13 -0.01 -0.00 -0.00 -0.04 0.97 0.91 3ir5B1 VAL 387 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.84 3ir5B1 GLN 388 H 0.00 0.11 -0.23 -0.55 8.47 7.81 3ir5B1 GLN 388 HA -0.03 0.06 0.34 -0.75 4.36 3.98 3ir5B1 GLN 388 HB2 0.02 -0.03 0.07 -0.04 2.15 2.18 3ir5B1 GLN 388 HB3 0.05 0.01 -0.03 -0.04 2.02 2.02 3ir5B1 GLN 388 HG2 0.04 0.09 -0.05 -0.04 2.40 2.43 3ir5B1 GLN 388 HG3 0.00 0.08 -0.16 -0.04 2.39 2.28 3ir5B1 GLN 388 HE21 -0.03 0.32 0.14 -0.04 6.97 7.36 3ir5B1 GLN 388 HE22 -0.04 -0.03 0.05 -0.04 7.69 7.62 3ir5B1 TYR 389 H 0.03 0.23 -0.43 -0.55 8.29 7.57 3ir5B1 TYR 389 HA -0.16 0.25 0.44 -0.75 4.56 4.34 3ir5B1 TYR 389 HB2 -0.27 -0.04 0.04 -0.04 3.06 2.74 3ir5B1 TYR 389 HB3 -0.26 0.22 0.08 -0.04 2.98 2.97 3ir5B1 TYR 389 HD2 -0.51 0.04 -0.28 -0.04 7.15 6.35 3ir5B1 TYR 389 HE2 -0.35 -0.03 -0.17 -0.04 6.85 6.26 3ir5B1 LEU 390 H 0.02 0.35 -0.13 -0.55 8.37 8.07 3ir5B1 LEU 390 HA -0.06 0.04 0.34 -0.75 4.35 3.92 3ir5B1 LEU 390 HB2 -0.05 0.08 0.08 -0.04 1.64 1.70 3ir5B1 LEU 390 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.53 3ir5B1 LEU 390 HG -0.02 0.06 -0.09 -0.04 1.64 1.54 3ir5B1 LEU 390 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.80 3ir5B1 LEU 390 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3ir5B1 ALA 391 H -0.10 0.51 -0.40 -0.55 8.40 7.86 3ir5B1 ALA 391 HA -0.15 0.02 0.39 -0.75 4.34 3.84 3ir5B1 ALA 391 HB3 -0.09 0.02 -0.32 -0.04 1.41 0.98 3ir5B1 ASN 392 H -0.20 0.60 -0.18 -0.55 8.53 8.21 3ir5B1 ASN 392 HA -0.15 -0.10 0.39 -0.75 4.76 4.15 3ir5B1 ASN 392 HB2 -0.34 0.20 0.21 -0.04 2.88 2.91 3ir5B1 ASN 392 HB3 -0.18 -0.08 0.07 -0.04 2.79 2.55 3ir5B1 ASN 392 HD21 -0.03 0.09 -0.08 -0.04 7.03 6.97 3ir5B1 ASN 392 HD22 -0.15 0.47 0.08 -0.04 7.74 8.10 3ir5B1 LEU 393 H -0.33 0.31 -0.49 -0.55 8.37 7.31 3ir5B1 LEU 393 HA -0.68 0.08 0.60 -0.75 4.35 3.60 3ir5B1 LEU 393 HB2 -0.42 -0.01 0.03 -0.04 1.64 1.20 3ir5B1 LEU 393 HB3 -0.28 0.15 0.13 -0.04 1.64 1.60 3ir5B1 LEU 393 HG -0.35 -0.00 -0.15 -0.04 1.64 1.10 3ir5B1 LEU 393 HD13 -0.20 -0.02 -0.00 -0.04 0.93 0.67 3ir5B1 LEU 393 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 3ir5B1 LEU 394 H -0.29 0.38 0.08 -0.55 8.37 8.00 3ir5B1 LEU 394 HA -0.35 0.14 1.21 -0.75 4.35 4.60 3ir5B1 LEU 394 HB2 -0.24 -0.04 0.02 -0.04 1.64 1.35 3ir5B1 LEU 394 HB3 -0.27 0.09 0.08 -0.04 1.64 1.49 3ir5B1 LEU 394 HG -0.20 0.03 -0.02 -0.04 1.64 1.41 3ir5B1 LEU 394 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 3ir5B1 LEU 394 HD23 -0.25 0.02 -0.20 -0.04 0.89 0.43 3ir5B1 THR 395 H -0.24 0.52 0.16 -0.55 8.28 8.17 3ir5B1 THR 395 HA -0.25 0.24 1.05 -0.75 4.39 4.68 3ir5B1 THR 395 HB -0.17 -0.06 0.29 -0.04 4.32 4.34 3ir5B1 THR 395 HG23 -0.40 -0.02 -0.21 -0.04 1.22 0.55 3ir5B1 ALA 396 H -0.17 0.17 -0.07 -0.55 8.40 7.78 3ir5B1 ALA 396 HA -0.09 0.08 0.30 -0.75 4.34 3.88 3ir5B1 ALA 396 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.25 3ir5B1 GLY 397 H -0.12 0.43 -0.57 -0.55 8.43 7.62 3ir5B1 GLY 397 HA2 -0.08 0.01 0.04 -0.51 4.01 3.48 3ir5B1 GLY 397 HA3 -0.05 0.16 0.61 -0.51 4.01 4.21 3ir5B1 ASP 398 H -0.07 0.61 -0.29 -0.55 8.40 8.10 3ir5B1 ASP 398 HA -0.03 0.03 0.61 -0.75 4.63 4.49 3ir5B1 ASP 398 HB2 -0.02 0.05 0.13 -0.04 2.71 2.82 3ir5B1 ASP 398 HB3 -0.04 0.11 0.25 -0.04 2.70 2.97 3ir5B1 THR 399 H -0.03 0.21 0.21 -0.55 8.28 8.11 3ir5B1 THR 399 HA -0.06 0.13 0.40 -0.75 4.39 4.11 3ir5B1 THR 399 HB -0.03 -0.03 0.03 -0.04 4.32 4.26 3ir5B1 THR 399 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.14 3ir5B1 LYS 400 H -0.02 0.07 -0.19 -0.55 8.42 7.73 3ir5B1 LYS 400 HA -0.01 0.03 0.37 -0.75 4.32 3.97 3ir5B1 LYS 400 HB2 0.00 -0.05 0.11 -0.04 1.87 1.90 3ir5B1 LYS 400 HB3 0.02 0.11 0.08 -0.04 1.79 1.95 3ir5B1 LYS 400 HG2 0.02 0.03 -0.08 -0.04 1.46 1.39 3ir5B1 LYS 400 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3ir5B1 LYS 400 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 3ir5B1 LYS 400 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 3ir5B1 LYS 400 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 3ir5B1 LYS 400 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 3ir5B1 PRO 401 HA 0.02 0.11 0.53 -0.51 4.44 4.59 3ir5B1 PRO 401 HB2 -0.24 0.12 -0.04 -0.04 2.28 2.08 3ir5B1 PRO 401 HB3 0.10 0.04 0.09 -0.04 2.02 2.21 3ir5B1 PRO 401 HG2 -0.17 0.07 0.04 -0.04 2.03 1.93 3ir5B1 PRO 401 HG3 -0.11 0.05 0.07 -0.04 2.03 2.00 3ir5B1 PRO 401 HD2 -0.03 0.03 -0.11 -0.04 3.68 3.53 3ir5B1 PRO 401 HD3 0.03 0.11 0.08 -0.04 3.65 3.83 3ir5B1 VAL 402 H -0.08 0.17 -0.35 -0.55 8.24 7.43 3ir5B1 VAL 402 HA -0.07 0.14 0.43 -0.75 4.13 3.88 3ir5B1 VAL 402 HB -0.06 0.07 0.11 -0.04 2.12 2.19 3ir5B1 VAL 402 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 3ir5B1 VAL 402 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.69 3ir5B1 LEU 403 H -0.03 0.60 -0.01 -0.55 8.37 8.38 3ir5B1 LEU 403 HA -0.02 0.00 0.44 -0.75 4.35 4.02 3ir5B1 LEU 403 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 3ir5B1 LEU 403 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.53 3ir5B1 LEU 403 HG -0.02 0.02 0.05 -0.04 1.64 1.65 3ir5B1 LEU 403 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3ir5B1 LEU 403 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3ir5B1 ARG 404 H 0.00 0.49 -0.15 -0.55 8.46 8.25 3ir5B1 ARG 404 HA 0.01 -0.04 0.42 -0.75 4.34 3.97 3ir5B1 ARG 404 HB2 0.03 -0.04 0.13 -0.04 1.90 1.97 3ir5B1 ARG 404 HB3 0.03 0.14 0.17 -0.04 1.80 2.10 3ir5B1 ARG 404 HG2 0.05 0.11 -0.13 -0.04 1.67 1.67 3ir5B1 ARG 404 HG3 0.03 -0.06 0.08 -0.04 1.67 1.67 3ir5B1 ARG 404 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 3ir5B1 ARG 404 HD3 0.05 -0.10 0.00 -0.04 3.22 3.13 3ir5B1 ALA 405 H 0.01 0.48 -0.17 -0.55 8.40 8.17 3ir5B1 ALA 405 HA 0.05 0.10 0.49 -0.75 4.34 4.22 3ir5B1 ALA 405 HB3 0.03 0.05 0.23 -0.04 1.41 1.68 3ir5B1 LEU 406 H 0.00 0.64 0.04 -0.55 8.37 8.50 3ir5B1 LEU 406 HA 0.01 0.03 0.36 -0.75 4.35 4.00 3ir5B1 LEU 406 HB2 -0.01 0.02 0.17 -0.04 1.64 1.78 3ir5B1 LEU 406 HB3 -0.00 -0.09 -0.01 -0.04 1.64 1.49 3ir5B1 LEU 406 HG -0.01 0.16 0.07 -0.04 1.64 1.81 3ir5B1 LEU 406 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.77 3ir5B1 LEU 406 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 3ir5B1 LYS 407 H 0.00 0.82 -0.11 -0.55 8.42 8.59 3ir5B1 LYS 407 HA 0.00 -0.11 0.44 -0.75 4.32 3.90 3ir5B1 LYS 407 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 3ir5B1 LYS 407 HB3 0.00 0.15 0.15 -0.04 1.79 2.06 3ir5B1 LYS 407 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.36 3ir5B1 LYS 407 HG3 -0.01 -0.14 0.07 -0.04 1.46 1.34 3ir5B1 LYS 407 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 3ir5B1 LYS 407 HD3 -0.01 -0.12 0.03 -0.04 1.68 1.54 3ir5B1 LYS 407 HE2 -0.00 0.09 -0.02 -0.04 2.99 3.01 3ir5B1 LYS 407 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3ir5B1 ARG 408 H 0.01 0.70 -0.13 -0.55 8.46 8.49 3ir5B1 ARG 408 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 3ir5B1 ARG 408 HB2 0.02 0.20 0.18 -0.04 1.90 2.26 3ir5B1 ARG 408 HB3 -0.01 -0.14 0.03 -0.04 1.80 1.64 3ir5B1 ARG 408 HG2 0.01 -0.15 0.08 -0.04 1.67 1.56 3ir5B1 ARG 408 HG3 0.03 0.44 0.21 -0.04 1.67 2.30 3ir5B1 ARG 408 HD2 0.07 0.21 -0.00 -0.04 3.22 3.46 3ir5B1 ARG 408 HD3 0.05 -0.17 0.01 -0.04 3.22 3.06 3ir5B1 MET 409 H 0.01 0.60 -0.21 -0.55 8.47 8.32 3ir5B1 MET 409 HA -0.01 -0.01 0.43 -0.75 4.52 4.17 3ir5B1 MET 409 HB2 0.02 0.17 0.17 -0.04 2.15 2.46 3ir5B1 MET 409 HB3 0.02 -0.08 0.01 -0.04 2.03 1.94 3ir5B1 MET 409 HG2 0.02 0.28 0.08 -0.04 2.63 2.98 3ir5B1 MET 409 HG3 0.03 0.01 -0.03 -0.04 2.56 2.53 3ir5B1 MET 409 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.06 3ir5B1 LEU 410 H 0.01 0.59 -0.07 -0.55 8.37 8.36 3ir5B1 LEU 410 HA 0.04 -0.00 0.42 -0.75 4.35 4.05 3ir5B1 LEU 410 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 3ir5B1 LEU 410 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 3ir5B1 LEU 410 HG 0.01 0.19 0.05 -0.04 1.64 1.86 3ir5B1 LEU 410 HD13 0.00 -0.00 -0.22 -0.04 0.93 0.67 3ir5B1 LEU 410 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 3ir5B1 ALA 411 H 0.01 0.64 -0.25 -0.55 8.40 8.25 3ir5B1 ALA 411 HA 0.04 -0.10 0.33 -0.75 4.34 3.87 3ir5B1 ALA 411 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.39 3ir5B1 MET 412 H 0.00 0.71 -0.10 -0.55 8.47 8.53 3ir5B1 MET 412 HA 0.01 -0.09 0.39 -0.75 4.52 4.07 3ir5B1 MET 412 HB2 -0.07 0.03 0.15 -0.04 2.15 2.22 3ir5B1 MET 412 HB3 0.01 0.23 0.17 -0.04 2.03 2.40 3ir5B1 MET 412 HG2 0.08 -0.05 -0.18 -0.04 2.63 2.44 3ir5B1 MET 412 HG3 -0.01 -0.04 0.07 -0.04 2.56 2.54 3ir5B1 MET 412 HE3 0.04 0.02 -0.05 -0.04 2.10 2.07 3ir5B1 ARG 413 H 0.06 0.50 -0.26 -0.55 8.46 8.20 3ir5B1 ARG 413 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 3ir5B1 ARG 413 HB2 0.06 0.18 0.20 -0.04 1.90 2.30 3ir5B1 ARG 413 HB3 0.05 -0.07 0.03 -0.04 1.80 1.77 3ir5B1 ARG 413 HG2 0.06 -0.05 0.01 -0.04 1.67 1.64 3ir5B1 ARG 413 HG3 0.05 0.35 0.08 -0.04 1.67 2.11 3ir5B1 ARG 413 HD2 0.04 0.00 -0.07 -0.04 3.22 3.15 3ir5B1 ARG 413 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 3ir5B1 HIS 414 H 0.16 0.66 -0.01 -0.55 8.41 8.68 3ir5B1 HIS 414 HA 0.01 0.01 0.43 -0.75 4.63 4.32 3ir5B1 HIS 414 HB2 0.02 0.05 0.13 -0.04 3.26 3.43 3ir5B1 HIS 414 HB3 0.04 0.07 0.20 -0.04 3.20 3.47 3ir5B1 HIS 414 HD2 0.06 -0.04 -0.12 -0.04 6.97 6.83 3ir5B1 HIS 414 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 3ir5B1 TYR 415 H 0.25 0.64 -0.09 -0.55 8.29 8.53 3ir5B1 TYR 415 HA -0.07 0.04 0.55 -0.75 4.56 4.33 3ir5B1 TYR 415 HB2 0.04 -0.12 0.16 -0.04 3.06 3.10 3ir5B1 TYR 415 HB3 -0.01 0.20 0.23 -0.04 2.98 3.35 3ir5B1 TYR 415 HD2 -0.05 0.09 -0.05 -0.04 7.15 7.10 3ir5B1 TYR 415 HE2 -0.06 -0.03 -0.07 -0.04 6.85 6.65 3ir5B1 LYS 416 H 0.11 0.81 0.06 -0.55 8.42 8.84 3ir5B1 LYS 416 HA -0.30 -0.04 0.40 -0.75 4.32 3.63 3ir5B1 LYS 416 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 3ir5B1 LYS 416 HB3 -0.19 -0.05 0.03 -0.04 1.79 1.54 3ir5B1 LYS 416 HG2 0.07 0.19 0.08 -0.04 1.46 1.76 3ir5B1 LYS 416 HG3 -0.18 -0.02 -0.00 -0.04 1.46 1.22 3ir5B1 LYS 416 HD2 -0.07 -0.07 -0.01 -0.04 1.69 1.50 3ir5B1 LYS 416 HD3 -0.17 -0.01 -0.02 -0.04 1.68 1.44 3ir5B1 LYS 416 HE2 -1.61 0.03 0.00 -0.04 2.99 1.37 3ir5B1 LYS 416 HE3 -0.45 -0.02 0.05 -0.04 2.99 2.53 3ir5B1 ARG 417 H -0.11 0.60 -0.25 -0.55 8.46 8.15 3ir5B1 ARG 417 HA -0.10 0.02 0.49 -0.75 4.34 4.00 3ir5B1 ARG 417 HB2 -0.06 0.10 0.12 -0.04 1.90 2.03 3ir5B1 ARG 417 HB3 -0.14 0.08 0.15 -0.04 1.80 1.85 3ir5B1 ARG 417 HG2 -0.08 -0.09 -0.08 -0.04 1.67 1.38 3ir5B1 ARG 417 HG3 -0.05 0.00 0.06 -0.04 1.67 1.64 3ir5B1 ARG 417 HD2 -0.02 0.03 0.00 -0.04 3.22 3.20 3ir5B1 ARG 417 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.13 3ir5B1 ALA 418 H -0.26 0.55 -0.00 -0.55 8.40 8.14 3ir5B1 ALA 418 HA -0.17 -0.06 0.46 -0.75 4.34 3.81 3ir5B1 ALA 418 HB3 -0.26 0.02 0.14 -0.04 1.41 1.28 3ir5B1 GLU 419 H -0.32 0.41 -0.18 -0.55 8.60 7.96 3ir5B1 GLU 419 HA -0.18 0.14 0.46 -0.75 4.29 3.95 3ir5B1 GLU 419 HB2 -0.44 -0.06 0.11 -0.04 2.09 1.66 3ir5B1 GLU 419 HB3 -0.33 0.12 0.20 -0.04 1.99 1.93 3ir5B1 GLU 419 HG2 -0.15 0.05 -0.35 -0.04 2.34 1.85 3ir5B1 GLU 419 HG3 -0.16 -0.04 -0.05 -0.04 2.34 2.06 3ir5B1 THR 420 H -0.16 0.61 0.08 -0.55 8.28 8.26 3ir5B1 THR 420 HA -0.08 0.12 0.61 -0.75 4.39 4.29 3ir5B1 THR 420 HB -0.05 -0.03 0.08 -0.04 4.32 4.27 3ir5B1 THR 420 HG23 -0.11 -0.00 0.03 -0.04 1.22 1.09 3ir5B1 VAL 421 H -0.09 0.55 -0.03 -0.55 8.24 8.12 3ir5B1 VAL 421 HA -0.04 0.18 0.92 -0.75 4.13 4.44 3ir5B1 VAL 421 HB -0.06 0.07 0.18 -0.04 2.12 2.27 3ir5B1 VAL 421 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 3ir5B1 VAL 421 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 3ir5B1 ASP 422 H -0.08 0.22 0.18 -0.55 8.40 8.17 3ir5B1 ASP 422 HA -0.04 0.07 0.55 -0.75 4.63 4.45 3ir5B1 ASP 422 HB2 -0.09 0.16 0.31 -0.04 2.71 3.05 3ir5B1 ASP 422 HB3 -0.05 -0.06 0.05 -0.04 2.70 2.59 3ir5B1 GLY 423 H -0.09 0.41 0.00 -0.55 8.43 8.21 3ir5B1 GLY 423 HA2 -0.07 0.22 0.35 -0.51 4.01 4.00 3ir5B1 GLY 423 HA3 -0.05 0.07 0.63 -0.51 4.01 4.15 3ir5B1 LYS 424 H -0.09 0.29 -0.04 -0.55 8.42 8.03 3ir5B1 LYS 424 HA -0.05 0.20 0.84 -0.75 4.32 4.56 3ir5B1 LYS 424 HB2 -0.07 -0.05 -0.14 -0.04 1.87 1.57 3ir5B1 LYS 424 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.67 3ir5B1 LYS 424 HG2 -0.03 0.08 -0.21 -0.04 1.46 1.25 3ir5B1 LYS 424 HG3 -0.05 0.05 -0.31 -0.04 1.46 1.10 3ir5B1 LYS 424 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.60 3ir5B1 LYS 424 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.51 3ir5B1 LYS 424 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 3ir5B1 LYS 424 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 3ir5B1 VAL 425 H -0.04 0.20 0.09 -0.55 8.24 7.94 3ir5B1 VAL 425 HA -0.12 0.18 0.76 -0.75 4.13 4.19 3ir5B1 VAL 425 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 3ir5B1 VAL 425 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 3ir5B1 VAL 425 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.85 3ir5B1 ASP 426 H -0.10 0.33 0.03 -0.55 8.40 8.11 3ir5B1 ASP 426 HA 0.05 0.14 0.91 -0.75 4.63 4.98 3ir5B1 ASP 426 HB2 -0.03 0.06 -0.13 -0.04 2.71 2.56 3ir5B1 ASP 426 HB3 -0.08 0.07 0.17 -0.04 2.70 2.82 3ir5B1 THR 427 H 0.10 0.26 0.05 -0.55 8.28 8.14 3ir5B1 THR 427 HA 0.23 0.21 0.81 -0.75 4.39 4.89 3ir5B1 THR 427 HB 0.06 -0.00 0.15 -0.04 4.32 4.48 3ir5B1 THR 427 HG23 0.15 0.02 -0.09 -0.04 1.22 1.26 3ir5B1 ARG 428 H 0.12 0.12 -0.21 -0.55 8.46 7.94 3ir5B1 ARG 428 HA 0.03 0.08 0.37 -0.75 4.34 4.07 3ir5B1 ARG 428 HB2 0.08 0.04 0.05 -0.04 1.90 2.02 3ir5B1 ARG 428 HB3 -0.00 0.08 0.02 -0.04 1.80 1.86 3ir5B1 ARG 428 HG2 0.03 0.06 0.04 -0.04 1.67 1.76 3ir5B1 ARG 428 HG3 0.06 -0.14 0.07 -0.04 1.67 1.62 3ir5B1 ARG 428 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 3ir5B1 ARG 428 HD3 0.11 -0.01 0.03 -0.04 3.22 3.31 3ir5B1 ALA 429 H 0.07 0.13 -0.23 -0.55 8.40 7.83 3ir5B1 ALA 429 HA -0.09 0.13 0.47 -0.75 4.34 4.10 3ir5B1 ALA 429 HB3 -0.14 0.04 0.05 -0.04 1.41 1.32 3ir5B1 LEU 430 H 0.06 0.05 -0.24 -0.55 8.37 7.69 3ir5B1 LEU 430 HA -0.03 0.09 0.38 -0.75 4.35 4.04 3ir5B1 LEU 430 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 3ir5B1 LEU 430 HB3 -0.08 0.26 -0.09 -0.04 1.64 1.69 3ir5B1 LEU 430 HG -0.00 -0.04 0.02 -0.04 1.64 1.57 3ir5B1 LEU 430 HD13 -0.56 0.00 -0.17 -0.04 0.93 0.16 3ir5B1 LEU 430 HD23 -0.15 0.00 -0.16 -0.04 0.89 0.55 3ir5B1 GLU 431 H 0.01 0.59 0.02 -0.55 8.60 8.68 3ir5B1 GLU 431 HA -0.00 0.04 0.36 -0.75 4.29 3.94 3ir5B1 GLU 431 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 3ir5B1 GLU 431 HB3 0.01 -0.00 0.01 -0.04 1.99 1.96 3ir5B1 GLU 431 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 3ir5B1 GLU 431 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 3ir5B1 GLU 432 H -0.01 0.22 -0.63 -0.55 8.60 7.63 3ir5B1 GLU 432 HA -0.01 0.01 0.40 -0.75 4.29 3.94 3ir5B1 GLU 432 HB2 -0.03 0.12 0.17 -0.04 2.09 2.31 3ir5B1 GLU 432 HB3 -0.03 0.18 0.12 -0.04 1.99 2.22 3ir5B1 GLU 432 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.23 3ir5B1 GLU 432 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.37 3ir5B1 VAL 433 H -0.01 0.42 -0.27 -0.55 8.24 7.82 3ir5B1 VAL 433 HA 0.00 0.17 0.90 -0.75 4.13 4.45 3ir5B1 VAL 433 HB 0.01 0.03 0.15 -0.04 2.12 2.27 3ir5B1 VAL 433 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3ir5B1 VAL 433 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 3ir5B1 GLY 434 H 0.00 0.27 -0.24 -0.55 8.43 7.91 3ir5B1 GLY 434 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 3ir5B1 GLY 434 HA3 0.02 0.07 0.40 -0.51 4.01 3.98 3ir5B1 LEU 435 H -0.01 0.44 -0.11 -0.55 8.37 8.14 3ir5B1 LEU 435 HA 0.01 0.19 0.86 -0.75 4.35 4.65 3ir5B1 LEU 435 HB2 -0.07 -0.10 0.03 -0.04 1.64 1.47 3ir5B1 LEU 435 HB3 -0.09 -0.04 -0.03 -0.04 1.64 1.43 3ir5B1 LEU 435 HG -0.01 0.12 -0.16 -0.04 1.64 1.55 3ir5B1 LEU 435 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 3ir5B1 LEU 435 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 3ir5B1 THR 436 H -0.01 0.12 0.14 -0.55 8.28 7.98 3ir5B1 THR 436 HA -0.03 0.21 0.65 -0.75 4.39 4.48 3ir5B1 THR 436 HB -0.00 -0.09 0.16 -0.04 4.32 4.35 3ir5B1 THR 436 HG23 0.02 0.07 -0.01 -0.04 1.22 1.26 3ir5B1 GLU 437 H -0.04 0.21 0.15 -0.55 8.60 8.37 3ir5B1 GLU 437 HA -0.34 0.13 0.40 -0.75 4.29 3.73 3ir5B1 GLU 437 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 3ir5B1 GLU 437 HB3 0.02 0.07 -0.06 -0.04 1.99 1.98 3ir5B1 GLU 437 HG2 0.13 0.03 0.02 -0.04 2.34 2.49 3ir5B1 GLU 437 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 3ir5B1 ALA 438 H -0.02 0.07 -0.13 -0.55 8.40 7.78 3ir5B1 ALA 438 HA 0.02 0.14 0.43 -0.75 4.34 4.17 3ir5B1 ALA 438 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3ir5B1 GLN 439 H -0.00 0.03 -0.23 -0.55 8.47 7.72 3ir5B1 GLN 439 HA 0.14 0.11 0.38 -0.75 4.36 4.23 3ir5B1 GLN 439 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.18 3ir5B1 GLN 439 HB3 0.04 0.12 -0.00 -0.04 2.02 2.13 3ir5B1 GLN 439 HG2 0.25 0.07 0.02 -0.04 2.40 2.69 3ir5B1 GLN 439 HG3 0.09 -0.14 0.06 -0.04 2.39 2.36 3ir5B1 GLN 439 HE21 0.14 0.17 0.00 -0.04 6.97 7.24 3ir5B1 GLN 439 HE22 0.22 -0.03 -0.04 -0.04 7.69 7.80 3ir5B1 ALA 440 H -0.19 0.38 -0.32 -0.55 8.40 7.72 3ir5B1 ALA 440 HA -0.29 0.09 0.43 -0.75 4.34 3.82 3ir5B1 ALA 440 HB3 -0.43 0.03 0.05 -0.04 1.41 1.02 3ir5B1 GLN 441 H -0.11 0.41 -0.19 -0.55 8.47 8.04 3ir5B1 GLN 441 HA 0.07 0.05 0.48 -0.75 4.36 4.21 3ir5B1 GLN 441 HB2 0.03 0.07 0.23 -0.04 2.15 2.44 3ir5B1 GLN 441 HB3 0.08 -0.01 -0.02 -0.04 2.02 2.03 3ir5B1 GLN 441 HG2 0.10 -0.00 0.05 -0.04 2.40 2.50 3ir5B1 GLN 441 HG3 0.13 0.01 0.04 -0.04 2.39 2.53 3ir5B1 GLN 441 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 3ir5B1 GLN 441 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 3ir5B1 GLU 442 H -0.00 0.52 -0.18 -0.55 8.60 8.40 3ir5B1 GLU 442 HA 0.19 0.04 0.51 -0.75 4.29 4.27 3ir5B1 GLU 442 HB2 0.20 0.03 0.08 -0.04 2.09 2.37 3ir5B1 GLU 442 HB3 0.32 0.07 0.04 -0.04 1.99 2.38 3ir5B1 GLU 442 HG2 0.63 -0.01 0.01 -0.04 2.34 2.93 3ir5B1 GLU 442 HG3 0.38 -0.02 0.05 -0.04 2.34 2.70 3ir5B1 MET 443 H -0.40 0.44 -0.22 -0.55 8.47 7.74 3ir5B1 MET 443 HA -1.42 0.05 0.45 -0.75 4.52 2.85 3ir5B1 MET 443 HB2 -0.49 0.07 0.24 -0.04 2.15 1.93 3ir5B1 MET 443 HB3 -0.47 -0.02 -0.02 -0.04 2.03 1.48 3ir5B1 MET 443 HG2 -1.67 -0.03 0.01 -0.04 2.63 0.90 3ir5B1 MET 443 HG3 -2.17 0.09 0.04 -0.04 2.56 0.47 3ir5B1 MET 443 HE3 -0.19 0.00 -0.09 -0.04 2.10 1.78 3ir5B1 TYR 444 H 0.00 0.46 -0.24 -0.55 8.29 7.96 3ir5B1 TYR 444 HA -0.05 0.01 0.41 -0.75 4.56 4.18 3ir5B1 TYR 444 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 3ir5B1 TYR 444 HB3 -0.01 0.14 0.19 -0.04 2.98 3.26 3ir5B1 TYR 444 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 3ir5B1 TYR 444 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 3ir5B1 ARG 445 H 0.11 0.40 -0.21 -0.55 8.46 8.21 3ir5B1 ARG 445 HA -0.11 -0.02 0.44 -0.75 4.34 3.89 3ir5B1 ARG 445 HB2 0.08 0.00 0.13 -0.04 1.90 2.07 3ir5B1 ARG 445 HB3 0.17 0.12 0.19 -0.04 1.80 2.24 3ir5B1 ARG 445 HG2 -0.33 0.05 -0.33 -0.04 1.67 1.02 3ir5B1 ARG 445 HG3 -0.10 -0.07 0.00 -0.04 1.67 1.46 3ir5B1 ARG 445 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.16 3ir5B1 ARG 445 HD3 0.13 0.02 0.00 -0.04 3.22 3.33 3ir5B1 TYR 446 H 0.27 0.43 -0.23 -0.55 8.29 8.21 3ir5B1 TYR 446 HA 0.09 0.02 0.50 -0.75 4.56 4.42 3ir5B1 TYR 446 HB2 0.16 0.09 0.13 -0.04 3.06 3.40 3ir5B1 TYR 446 HB3 0.09 0.01 -0.08 -0.04 2.98 2.96 3ir5B1 TYR 446 HD2 0.21 0.19 0.03 -0.04 7.15 7.54 3ir5B1 TYR 446 HE2 0.13 0.07 0.02 -0.04 6.85 7.03 3ir5B1 LEU 447 H 0.03 0.56 -0.00 -0.55 8.37 8.41 3ir5B1 LEU 447 HA 0.16 0.15 0.58 -0.75 4.35 4.48 3ir5B1 LEU 447 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.61 3ir5B1 LEU 447 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 3ir5B1 LEU 447 HG -0.05 0.04 0.06 -0.04 1.64 1.65 3ir5B1 LEU 447 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 3ir5B1 LEU 447 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 3ir5B1 ALA 448 H -0.19 0.31 0.00 -0.55 8.40 7.98 3ir5B1 ALA 448 HA -0.07 0.17 0.71 -0.75 4.34 4.40 3ir5B1 ALA 448 HB3 -0.47 -0.00 0.08 -0.04 1.41 0.97 3ir5B1 ILE 449 H -0.40 0.29 0.11 -0.55 8.25 7.70 3ir5B1 ILE 449 HA -0.12 0.04 0.48 -0.75 4.18 3.82 3ir5B1 ILE 449 HB -0.16 0.17 0.22 -0.04 1.89 2.08 3ir5B1 ILE 449 HG12 -0.47 0.02 0.05 -0.04 1.49 1.06 3ir5B1 ILE 449 HG13 -0.08 -0.06 0.04 -0.04 1.21 1.06 3ir5B1 ILE 449 HG23 -0.06 -0.04 -0.08 -0.04 0.93 0.70 3ir5B1 ILE 449 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.76 3ir5B1 ALA 450 H -0.10 0.36 -0.15 -0.55 8.40 7.96 3ir5B1 ALA 450 HA -0.04 0.02 0.32 -0.75 4.34 3.88 3ir5B1 ALA 450 HB3 -0.01 0.06 -0.15 -0.04 1.41 1.27 3ir5B1 ASN 451 H -0.11 0.04 -0.10 -0.55 8.53 7.82 3ir5B1 ASN 451 HA -0.03 0.13 0.41 -0.75 4.76 4.52 3ir5B1 ASN 451 HB2 -0.08 -0.02 0.04 -0.04 2.88 2.78 3ir5B1 ASN 451 HB3 -0.01 -0.10 0.05 -0.04 2.79 2.69 3ir5B1 ASN 451 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.96 3ir5B1 ASN 451 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.61 3ir5B1 TYR 452 H 0.11 0.15 0.21 -0.55 8.29 8.21 3ir5B1 TYR 452 HA -0.20 0.15 0.45 -0.75 4.56 4.20 3ir5B1 TYR 452 HB2 0.01 0.07 0.19 -0.04 3.06 3.29 3ir5B1 TYR 452 HB3 0.01 -0.08 0.17 -0.04 2.98 3.05 3ir5B1 TYR 452 HD2 0.14 0.03 -0.11 -0.04 7.15 7.16 3ir5B1 TYR 452 HE2 0.12 0.02 0.00 -0.04 6.85 6.95 3ir5B1 GLU 453 H 0.14 0.04 -0.17 -0.55 8.60 8.06 3ir5B1 GLU 453 HA 0.12 0.20 0.45 -0.75 4.29 4.30 3ir5B1 GLU 453 HB2 0.07 0.06 0.11 -0.04 2.09 2.28 3ir5B1 GLU 453 HB3 0.13 -0.04 0.09 -0.04 1.99 2.12 3ir5B1 GLU 453 HG2 -0.01 0.08 -0.29 -0.04 2.34 2.08 3ir5B1 GLU 453 HG3 0.03 0.01 -0.07 -0.04 2.34 2.27 3ir5B1 ASP 454 H -0.10 0.40 -0.58 -0.55 8.40 7.57 3ir5B1 ASP 454 HA -0.01 0.18 0.76 -0.75 4.63 4.79 3ir5B1 ASP 454 HB2 -0.20 0.07 0.03 -0.04 2.71 2.57 3ir5B1 ASP 454 HB3 -0.45 0.00 -0.06 -0.04 2.70 2.16 3ir5B1 ARG 455 H -0.33 0.34 -0.03 -0.55 8.46 7.89 3ir5B1 ARG 455 HA -0.10 0.03 0.50 -0.75 4.34 4.02 3ir5B1 ARG 455 HB2 -1.57 -0.02 0.11 -0.04 1.90 0.38 3ir5B1 ARG 455 HB3 -1.19 0.13 0.09 -0.04 1.80 0.79 3ir5B1 ARG 455 HG2 -0.41 -0.02 -0.08 -0.04 1.67 1.12 3ir5B1 ARG 455 HG3 -0.43 0.13 -0.20 -0.04 1.67 1.13 3ir5B1 ARG 455 HD2 -0.77 -0.03 -0.15 -0.04 3.22 2.22 3ir5B1 ARG 455 HD3 -0.31 0.16 -0.01 -0.04 3.22 3.02 3ir5B1 PHE 456 H -0.45 0.45 -0.07 -0.55 8.34 7.71 3ir5B1 PHE 456 HA -0.07 0.10 1.06 -0.75 4.62 4.96 3ir5B1 PHE 456 HB2 -0.35 0.04 0.16 -0.04 3.15 2.95 3ir5B1 PHE 456 HB3 -0.16 -0.07 -0.00 -0.04 3.06 2.78 3ir5B1 PHE 456 HD2 -0.89 -0.01 -0.07 -0.04 7.28 6.28 3ir5B1 PHE 456 HE2 -0.30 -0.01 -0.08 -0.04 7.38 6.95 3ir5B1 PHE 456 HZ -0.16 0.19 -0.07 -0.04 7.32 7.25 3ir5B1 VAL 457 H 0.12 0.67 0.07 -0.55 8.24 8.55 3ir5B1 VAL 457 HA 0.07 0.17 0.82 -0.75 4.13 4.44 3ir5B1 VAL 457 HB 0.07 -0.11 0.29 -0.04 2.12 2.33 3ir5B1 VAL 457 HG13 0.05 -0.02 0.00 -0.04 0.97 0.96 3ir5B1 VAL 457 HG23 0.10 0.10 -0.12 -0.04 0.95 0.99 3ir5B1 VAL 458 H 0.07 0.26 -0.21 -0.55 8.24 7.81 3ir5B1 VAL 458 HA 0.05 0.15 0.82 -0.75 4.13 4.39 3ir5B1 VAL 458 HB 0.02 0.17 -0.27 -0.04 2.12 2.01 3ir5B1 VAL 458 HG13 0.04 0.06 -0.20 -0.04 0.97 0.83 3ir5B1 VAL 458 HG23 0.04 -0.04 -0.29 -0.04 0.95 0.62 3ir5B1 PRO 459 HA 0.02 0.08 0.54 -0.51 4.44 4.57 3ir5B1 PRO 459 HB2 0.06 -0.02 -0.10 -0.04 2.28 2.18 3ir5B1 PRO 459 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 3ir5B1 PRO 459 HG2 0.04 0.07 -0.14 -0.04 2.03 1.96 3ir5B1 PRO 459 HG3 0.03 0.00 0.01 -0.04 2.03 2.03 3ir5B1 PRO 459 HD2 0.04 0.05 0.16 -0.04 3.68 3.88 3ir5B1 PRO 459 HD3 0.03 0.23 0.14 -0.04 3.65 4.01 3ir5B1 SER 460 H -0.04 0.01 0.06 -0.55 8.46 7.94 3ir5B1 SER 460 HA -0.05 0.19 0.31 -0.75 4.49 4.19 3ir5B1 SER 460 HB2 -0.16 0.14 0.02 -0.04 3.95 3.90 3ir5B1 SER 460 HB3 -0.42 -0.07 0.11 -0.04 3.93 3.51 3ir5B1 SER 461 H -0.01 0.52 0.24 -0.55 8.46 8.66 3ir5B1 SER 461 HA 0.07 0.20 0.53 -0.75 4.49 4.54 3ir5B1 SER 461 HB2 0.04 -0.03 0.11 -0.04 3.95 4.04 3ir5B1 SER 461 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 3ir5B1 HIS 462 H -0.15 0.04 -0.29 -0.55 8.41 7.47 3ir5B1 HIS 462 HA 0.02 -0.03 0.34 -0.75 4.63 4.20 3ir5B1 HIS 462 HB2 0.01 0.24 -0.24 -0.04 3.26 3.23 3ir5B1 HIS 462 HB3 0.01 -0.12 0.20 -0.04 3.20 3.25 3ir5B1 HIS 462 HD2 0.01 0.28 -0.14 -0.04 6.97 7.06 3ir5B1 HIS 462 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 3ir5B1 ARG 463 H 0.03 0.15 -0.01 -0.55 8.46 8.07 3ir5B1 ARG 463 HA 0.05 0.22 0.33 -0.75 4.34 4.19 3ir5B1 ARG 463 HB2 0.03 -0.02 0.02 -0.04 1.90 1.90 3ir5B1 ARG 463 HB3 0.04 0.01 0.09 -0.04 1.80 1.90 3ir5B1 ARG 463 HG2 0.05 0.06 -0.08 -0.04 1.67 1.66 3ir5B1 ARG 463 HG3 0.04 0.00 -0.03 -0.04 1.67 1.64 3ir5B1 ARG 463 HD2 0.08 0.01 -0.04 -0.04 3.22 3.22 3ir5B1 ARG 463 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 3ir5B1 GLU 464 H 0.08 -0.03 -0.65 -0.55 8.60 7.46 3ir5B1 GLU 464 HA 0.05 0.06 0.60 -0.75 4.29 4.25 3ir5B1 GLU 464 HB2 0.06 -0.04 0.07 -0.04 2.09 2.14 3ir5B1 GLU 464 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 3ir5B1 GLU 464 HG2 0.08 0.07 -0.32 -0.04 2.34 2.12 3ir5B1 GLU 464 HG3 0.08 0.00 -0.04 -0.04 2.34 2.34 3ir5B1 LEU 465 H 0.08 0.34 -0.06 -0.55 8.37 8.19 3ir5B1 LEU 465 HA 0.02 0.00 0.53 -0.75 4.35 4.15 3ir5B1 LEU 465 HB2 0.04 0.18 0.18 -0.04 1.64 1.99 3ir5B1 LEU 465 HB3 -0.00 0.03 0.05 -0.04 1.64 1.68 3ir5B1 LEU 465 HG 0.06 -0.13 0.10 -0.04 1.64 1.62 3ir5B1 LEU 465 HD13 -0.12 0.03 0.07 -0.04 0.93 0.86 3ir5B1 LEU 465 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 3ir5B1 ALA 466 H 0.01 0.11 0.22 -0.55 8.40 8.19 3ir5B1 ALA 466 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 3ir5B1 ALA 466 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 3ir5B1 ARG 467 H 0.02 0.24 -0.61 -0.55 8.46 7.56 3ir5B1 ARG 467 HA 0.02 0.14 0.74 -0.75 4.34 4.49 3ir5B1 ARG 467 HB2 0.03 0.13 -0.14 -0.04 1.90 1.89 3ir5B1 ARG 467 HB3 0.02 -0.17 0.08 -0.04 1.80 1.69 3ir5B1 ARG 467 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 3ir5B1 ARG 467 HG3 0.02 0.23 -0.44 -0.04 1.67 1.44 3ir5B1 ARG 467 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 3ir5B1 ARG 467 HD3 0.03 0.17 -0.03 -0.04 3.22 3.35 3ir5B1 GLU 468 H 0.03 0.19 0.04 -0.55 8.60 8.32 3ir5B1 GLU 468 HA 0.05 0.20 1.03 -0.75 4.29 4.81 3ir5B1 GLU 468 HB2 0.04 0.01 0.20 -0.04 2.09 2.30 3ir5B1 GLU 468 HB3 0.06 -0.05 0.12 -0.04 1.99 2.09 3ir5B1 GLU 468 HG2 0.03 0.12 -0.15 -0.04 2.34 2.30 3ir5B1 GLU 468 HG3 0.02 -0.01 -0.23 -0.04 2.34 2.08 3ir5B1 ALA 469 H 0.07 0.28 0.03 -0.55 8.40 8.24 3ir5B1 ALA 469 HA 0.05 0.09 0.38 -0.75 4.34 4.11 3ir5B1 ALA 469 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 3ir5B1 PHE 470 H 0.21 0.10 -0.13 -0.55 8.34 7.97 3ir5B1 PHE 470 HA 0.02 0.07 0.40 -0.75 4.62 4.35 3ir5B1 PHE 470 HB2 0.01 -0.02 0.11 -0.04 3.15 3.22 3ir5B1 PHE 470 HB3 0.01 0.06 0.10 -0.04 3.06 3.19 3ir5B1 PHE 470 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.20 3ir5B1 PHE 470 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3ir5B1 PHE 470 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 3ir5B1 PRO 471 HA -0.08 0.05 0.39 -0.51 4.44 4.29 3ir5B1 PRO 471 HB2 0.02 0.36 -0.03 -0.04 2.28 2.58 3ir5B1 PRO 471 HB3 0.06 -0.05 0.00 -0.04 2.02 1.99 3ir5B1 PRO 471 HG2 0.05 0.25 0.11 -0.04 2.03 2.39 3ir5B1 PRO 471 HG3 0.07 -0.01 0.08 -0.04 2.03 2.13 3ir5B1 PRO 471 HD2 0.17 -0.10 -0.09 -0.04 3.68 3.62 3ir5B1 PRO 471 HD3 0.25 0.10 0.07 -0.04 3.65 4.03 3ir5B1 GLU 472 H 0.02 0.24 -0.46 -0.55 8.60 7.85 3ir5B1 GLU 472 HA 0.02 0.01 0.44 -0.75 4.29 4.00 3ir5B1 GLU 472 HB2 0.03 0.06 0.09 -0.04 2.09 2.22 3ir5B1 GLU 472 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 3ir5B1 GLU 472 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 3ir5B1 GLU 472 HG3 0.04 -0.07 0.05 -0.04 2.34 2.31 3ir5B1 LYS 473 H -0.05 0.74 0.08 -0.55 8.42 8.63 3ir5B1 LYS 473 HA -0.03 -0.02 0.41 -0.75 4.32 3.93 3ir5B1 LYS 473 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.82 3ir5B1 LYS 473 HB3 -0.15 0.13 0.26 -0.04 1.79 1.99 3ir5B1 LYS 473 HG2 -0.15 0.09 -0.60 -0.04 1.46 0.77 3ir5B1 LYS 473 HG3 -0.06 -0.04 -0.05 -0.04 1.46 1.27 3ir5B1 LYS 473 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 3ir5B1 LYS 473 HD3 -0.30 -0.01 0.02 -0.04 1.68 1.36 3ir5B1 LYS 473 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.81 3ir5B1 LYS 473 HE3 -0.24 0.03 -0.08 -0.04 2.99 2.67 3ir5B1 ASN 474 H -0.20 0.39 -0.24 -0.55 8.53 7.93 3ir5B1 ASN 474 HA -0.07 0.04 0.44 -0.75 4.76 4.42 3ir5B1 ASN 474 HB2 -0.16 0.08 0.09 -0.04 2.88 2.86 3ir5B1 ASN 474 HB3 -0.10 -0.04 0.00 -0.04 2.79 2.62 3ir5B1 ASN 474 HD21 -1.15 -0.08 -0.07 -0.04 7.03 5.69 3ir5B1 ASN 474 HD22 -0.36 -0.02 -0.09 -0.04 7.74 7.23 3ir5B1 GLY 475 H 0.01 0.40 -0.07 -0.55 8.43 8.23 3ir5B1 GLY 475 HA2 0.29 0.20 0.94 -0.51 4.01 4.94 3ir5B1 GLY 475 HA3 0.09 -0.03 0.23 -0.51 4.01 3.79 3ir5B1 CYS 476 H 0.05 0.68 0.09 -0.55 8.50 8.78 3ir5B1 CYS 476 HA 0.07 -0.09 0.48 -0.75 4.58 4.29 3ir5B1 CYS 476 HB2 0.01 -0.11 0.07 -0.04 2.97 2.91 3ir5B1 CYS 476 HB3 0.03 0.01 0.15 -0.04 2.97 3.13 3ir5B1 GLY 477 H -0.05 0.06 0.10 -0.55 8.43 7.99 3ir5B1 GLY 477 HA2 -0.15 -0.03 0.36 -0.51 4.01 3.68 3ir5B1 GLY 477 HA3 -0.26 0.26 0.72 -0.51 4.01 4.22 3ir5B1 PHE 478 H -0.02 0.43 -0.35 -0.55 8.34 7.85 3ir5B1 PHE 478 HA -0.50 0.11 0.56 -0.75 4.62 4.04 3ir5B1 PHE 478 HB2 -0.24 0.05 0.23 -0.04 3.15 3.15 3ir5B1 PHE 478 HB3 -0.89 -0.07 0.12 -0.04 3.06 2.18 3ir5B1 PHE 478 HD2 -0.12 0.12 -0.01 -0.04 7.28 7.23 3ir5B1 PHE 478 HE2 0.01 0.13 0.04 -0.04 7.38 7.52 3ir5B1 PHE 478 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 3ir5B1 THR 479 H -0.29 0.45 0.12 -0.55 8.28 8.01 3ir5B1 THR 479 HA -0.16 -0.00 0.63 -0.75 4.39 4.10 3ir5B1 THR 479 HB -0.08 -0.01 0.17 -0.04 4.32 4.36 3ir5B1 THR 479 HG23 -0.14 0.00 -0.07 -0.04 1.22 0.98 3ir5B1 PHE 480 H -0.20 0.36 -0.15 -0.55 8.34 7.80 3ir5B1 PHE 480 HA 0.02 0.15 0.50 -0.75 4.62 4.54 3ir5B1 PHE 480 HB2 0.04 -0.04 -0.02 -0.04 3.15 3.09 3ir5B1 PHE 480 HB3 0.02 0.05 0.04 -0.04 3.06 3.14 3ir5B1 PHE 480 HD2 0.03 0.03 -0.04 -0.04 7.28 7.25 3ir5B1 PHE 480 HE2 0.00 0.03 -0.02 -0.04 7.38 7.35 3ir5B1 PHE 480 HZ 0.20 0.02 -0.01 -0.04 7.32 7.49 3ir5B1 GLY 481 H 0.07 -0.06 -0.14 -0.55 8.43 7.76 3ir5B1 GLY 481 HA2 0.05 -0.05 0.27 -0.51 4.01 3.77 3ir5B1 GLY 481 HA3 0.08 0.26 0.68 -0.51 4.01 4.53 3ir5B1 ASP 482 H 0.10 0.02 0.14 -0.55 8.40 8.11 3ir5B1 ASP 482 HA 0.11 0.25 0.47 -0.75 4.63 4.71 3ir5B1 ASP 482 HB2 0.10 0.29 0.11 -0.04 2.71 3.16 3ir5B1 ASP 482 HB3 0.14 0.04 0.14 -0.04 2.70 2.97 3ir5B1 GLY 483 H 0.10 -0.01 -0.28 -0.55 8.43 7.69 3ir5B1 GLY 483 HA2 0.06 0.04 0.24 -0.51 4.01 3.83 3ir5B1 GLY 483 HA3 0.07 0.14 0.29 -0.51 4.01 4.00 3ir5B1 CYS 484 H 0.13 -0.11 -0.52 -0.55 8.50 7.46 3ir5B1 CYS 484 HA -0.01 0.33 0.82 -0.75 4.58 4.97 3ir5B1 CYS 484 HB2 0.01 -0.17 -0.26 -0.04 2.97 2.51 3ir5B1 CYS 484 HB3 -0.03 0.06 -0.02 -0.04 2.97 2.94 3ir5B1 HIS 485 H 0.25 -0.10 -0.10 -0.55 8.41 7.92 3ir5B1 HIS 485 HA 0.01 0.10 0.51 -0.75 4.63 4.49 3ir5B1 HIS 485 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 3ir5B1 HIS 485 HB3 0.01 0.06 -0.01 -0.04 3.20 3.22 3ir5B1 HIS 485 HD2 0.01 0.06 0.00 -0.04 6.97 7.00 3ir5B1 HIS 485 HE1 0.02 -0.11 0.06 -0.04 7.75 7.68 3ir5B1 GLY 486 H 0.04 0.11 0.11 -0.55 8.43 8.15 3ir5B1 GLY 486 HA2 0.03 -0.03 0.30 -0.51 4.01 3.81 3ir5B1 GLY 486 HA3 0.04 0.17 0.57 -0.51 4.01 4.29 3ir5B1 SER 487 H -0.01 0.32 -0.19 -0.55 8.46 8.03 3ir5B1 SER 487 HA -0.00 0.10 0.77 -0.75 4.49 4.61 3ir5B1 SER 487 HB2 0.00 -0.13 0.07 -0.04 3.95 3.85 3ir5B1 SER 487 HB3 -0.00 0.05 -0.20 -0.04 3.93 3.74 3ir5B1 ASP 488 H -0.00 0.11 0.14 -0.55 8.40 8.10 3ir5B1 ASP 488 HA -0.01 0.14 0.60 -0.75 4.63 4.60 3ir5B1 ASP 488 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.75 3ir5B1 ASP 488 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 3ir5B1 THR 489 H 0.01 0.01 -0.02 -0.55 8.28 7.73 3ir5B1 THR 489 HA 0.03 0.04 0.54 -0.75 4.39 4.25 3ir5B1 THR 489 HB 0.07 -0.05 0.04 -0.04 4.32 4.33 3ir5B1 THR 489 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 3ir5B1 LYS 490 H 0.04 0.06 0.17 -0.55 8.42 8.14 3ir5B1 LYS 490 HA 0.00 0.19 0.47 -0.75 4.32 4.24 3ir5B1 LYS 490 HB2 0.04 -0.06 0.10 -0.04 1.87 1.91 3ir5B1 LYS 490 HB3 0.01 0.00 0.03 -0.04 1.79 1.80 3ir5B1 LYS 490 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.44 3ir5B1 LYS 490 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 3ir5B1 LYS 490 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3ir5B1 LYS 490 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3ir5B1 LYS 490 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 3ir5B1 LYS 490 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3ir5B1 PHE 491 H 0.17 -0.05 -0.05 -0.55 8.34 7.86 3ir5B1 PHE 491 HA 0.00 0.05 0.39 -0.75 4.62 4.30 3ir5B1 PHE 491 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 3ir5B1 PHE 491 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.02 3ir5B1 PHE 491 HD2 -0.00 -0.01 -0.17 -0.04 7.28 7.06 3ir5B1 PHE 491 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 3ir5B1 PHE 491 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 3ir5B1 ASN 492 H -1.00 0.23 0.24 -0.55 8.53 7.45 3ir5B1 ASN 492 HA -0.27 0.11 0.59 -0.75 4.76 4.44 3ir5B1 ASN 492 HB2 -0.19 -0.05 0.05 -0.04 2.88 2.65 3ir5B1 ASN 492 HB3 -0.15 0.24 -0.13 -0.04 2.79 2.71 3ir5B1 ASN 492 HD21 -0.11 0.41 0.15 -0.04 7.03 7.44 3ir5B1 ASN 492 HD22 -0.16 0.40 0.04 -0.04 7.74 7.98 3ir5B1 LEU 493 H -0.23 0.21 0.13 -0.55 8.37 7.93 3ir5B1 LEU 493 HA -0.10 0.10 0.45 -0.75 4.35 4.05 3ir5B1 LEU 493 HB2 -0.24 0.01 0.11 -0.04 1.64 1.49 3ir5B1 LEU 493 HB3 0.06 0.04 0.05 -0.04 1.64 1.75 3ir5B1 LEU 493 HG 0.09 -0.04 0.04 -0.04 1.64 1.69 3ir5B1 LEU 493 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3ir5B1 LEU 493 HD23 0.21 0.01 0.01 -0.04 0.89 1.07 3ir5B1 PHE 494 H -0.13 0.09 -0.20 -0.55 8.34 7.55 3ir5B1 PHE 494 HA -0.04 0.16 0.56 -0.75 4.62 4.55 3ir5B1 PHE 494 HB2 -0.04 0.01 -0.02 -0.04 3.15 3.06 3ir5B1 PHE 494 HB3 -0.02 0.05 0.08 -0.04 3.06 3.13 3ir5B1 PHE 494 HD2 -0.01 0.05 -0.21 -0.04 7.28 7.07 3ir5B1 PHE 494 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 3ir5B1 PHE 494 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 3ir5B1 ASN 495 H -0.09 0.28 -0.62 -0.55 8.53 7.56 3ir5B1 ASN 495 HA -0.10 0.03 0.31 -0.75 4.76 4.24 3ir5B1 ASN 495 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.81 3ir5B1 ASN 495 HB3 0.01 0.11 -0.19 -0.04 2.79 2.69 3ir5B1 ASN 495 HD21 0.01 -0.05 0.04 -0.04 7.03 6.98 3ir5B1 ASN 495 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 3ir5B1 SER 496 H -0.04 0.06 -0.12 -0.55 8.46 7.81 3ir5B1 SER 496 HA 0.01 0.17 0.82 -0.75 4.49 4.74 3ir5B1 SER 496 HB2 0.06 0.09 -0.16 -0.04 3.95 3.90 3ir5B1 SER 496 HB3 0.05 0.02 -0.09 -0.04 3.93 3.87 3ir5B1 ARG 497 H 0.02 0.23 0.15 -0.55 8.46 8.31 3ir5B1 ARG 497 HA -0.01 0.20 0.78 -0.75 4.34 4.56 3ir5B1 ARG 497 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 3ir5B1 ARG 497 HB3 0.00 0.01 -0.01 -0.04 1.80 1.77 3ir5B1 ARG 497 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 3ir5B1 ARG 497 HG3 -0.01 0.02 -0.53 -0.04 1.67 1.11 3ir5B1 ARG 497 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 3ir5B1 ARG 497 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 3ir5B1 ARG 498 H -0.01 0.17 0.05 -0.55 8.46 8.11 3ir5B1 ARG 498 HA 0.03 -0.05 0.43 -0.75 4.34 4.00 3ir5B1 ARG 498 HB2 -0.05 0.02 -0.02 -0.04 1.90 1.81 3ir5B1 ARG 498 HB3 -0.12 -0.10 -0.13 -0.04 1.80 1.41 3ir5B1 ARG 498 HG2 -0.14 -0.12 -0.21 -0.04 1.67 1.16 3ir5B1 ARG 498 HG3 -0.07 0.09 -0.03 -0.04 1.67 1.61 3ir5B1 ARG 498 HD2 -0.15 0.25 -0.09 -0.04 3.22 3.18 3ir5B1 ARG 498 HD3 -0.12 0.01 -0.09 -0.04 3.22 2.98 3ir5B1 ILE 499 H 0.14 0.05 0.21 -0.55 8.25 8.09 3ir5B1 ILE 499 HA 0.04 0.16 0.50 -0.75 4.18 4.13 3ir5B1 ILE 499 HB 0.13 -0.01 0.16 -0.04 1.89 2.13 3ir5B1 ILE 499 HG12 0.15 0.08 0.09 -0.04 1.49 1.76 3ir5B1 ILE 499 HG13 0.14 -0.09 0.20 -0.04 1.21 1.42 3ir5B1 ILE 499 HG23 0.00 0.02 0.07 -0.04 0.93 0.99 3ir5B1 ILE 499 HD13 0.14 -0.01 0.14 -0.04 0.88 1.12 3ir5B1 ASP 500 H 0.08 -0.05 -0.14 -0.55 8.40 7.75 3ir5B1 ASP 500 HA 0.03 0.26 0.62 -0.75 4.63 4.79 3ir5B1 ASP 500 HB2 0.04 0.04 0.03 -0.04 2.71 2.78 3ir5B1 ASP 500 HB3 0.11 0.04 -0.22 -0.04 2.70 2.59 3ir5B1 ALA 501 H 0.00 0.39 -0.70 -0.55 8.40 7.54 3ir5B1 ALA 501 HA 0.00 0.16 0.79 -0.75 4.34 4.54 3ir5B1 ALA 501 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.22 3ir5B1 ILE 502 H 0.02 0.19 0.07 -0.55 8.25 7.98 3ir5B1 ILE 502 HA 0.02 0.17 0.85 -0.75 4.18 4.47 3ir5B1 ILE 502 HB 0.03 -0.00 0.14 -0.04 1.89 2.01 3ir5B1 ILE 502 HG12 0.06 -0.05 -0.07 -0.04 1.49 1.39 3ir5B1 ILE 502 HG13 0.08 0.00 -0.02 -0.04 1.21 1.23 3ir5B1 ILE 502 HG23 0.03 0.00 -0.09 -0.04 0.93 0.83 3ir5B1 ILE 502 HD13 0.05 0.05 -0.18 -0.04 0.88 0.76 3ir5B1 ASP 503 H 0.01 0.20 0.07 -0.55 8.40 8.13 3ir5B1 ASP 503 HA 0.01 0.23 0.86 -0.75 4.63 4.97 3ir5B1 ASP 503 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 3ir5B1 ASP 503 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3ir5B1 VAL 504 H 0.01 0.05 -0.07 -0.55 8.24 7.68 3ir5B1 VAL 504 HA 0.01 0.13 0.70 -0.75 4.13 4.22 3ir5B1 VAL 504 HB 0.01 -0.04 0.14 -0.04 2.12 2.20 3ir5B1 VAL 504 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3ir5B1 VAL 504 HG23 0.01 -0.00 -0.00 -0.04 0.95 0.91 3ir5B1 THR 505 H 0.01 0.20 0.06 -0.55 8.28 8.00 3ir5B1 THR 505 HA 0.01 0.05 0.37 -0.75 4.39 4.07 3ir5B1 THR 505 HB 0.01 0.10 0.01 -0.04 4.32 4.39 3ir5B1 THR 505 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 3ir5B1 SER 506 H 0.01 0.12 0.15 -0.55 8.46 8.20 3ir5B1 SER 506 HA 0.00 0.08 0.51 -0.75 4.49 4.33 3ir5B1 SER 506 HB2 0.00 0.07 0.11 -0.04 3.95 4.09 3ir5B1 SER 506 HB3 0.00 0.11 0.12 -0.04 3.93 4.12 3ir5B1 LYS 507 H 0.00 0.16 0.17 -0.55 8.42 8.20 3ir5B1 LYS 507 HA 0.00 0.24 0.80 -0.75 4.32 4.61 3ir5B1 LYS 507 HB2 0.00 -0.01 0.03 -0.04 1.87 1.86 3ir5B1 LYS 507 HB3 0.00 0.02 0.15 -0.04 1.79 1.91 3ir5B1 LYS 507 HG2 0.00 0.07 -0.03 -0.04 1.46 1.47 3ir5B1 LYS 507 HG3 0.00 -0.01 -0.00 -0.04 1.46 1.41 3ir5B1 LYS 507 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 3ir5B1 LYS 507 HD3 0.00 0.07 -0.36 -0.04 1.68 1.36 3ir5B1 LYS 507 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3ir5B1 LYS 507 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 3ir5B1 THR 508 H -0.00 0.04 -0.11 -0.55 8.28 7.67 3ir5B1 THR 508 HA -0.00 0.23 0.72 -0.75 4.39 4.59 3ir5B1 THR 508 HB -0.00 0.05 0.16 -0.04 4.32 4.48 3ir5B1 THR 508 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 3ir5B1 GLU 509 H -0.00 0.12 -0.64 -0.55 8.60 7.54 3ir5B1 GLU 509 HA -0.00 0.09 0.03 -0.75 4.29 3.65 3ir5B1 GLU 509 HB2 -0.00 0.01 -0.22 -0.04 2.09 1.84 3ir5B1 GLU 509 HB3 -0.00 0.18 0.42 -0.04 1.99 2.55 3ir5B1 GLU 509 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 3ir5B1 GLU 509 HG3 -0.00 -0.01 0.00 -0.04 2.34 2.29