============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 8 0.840 -25.273 -44.244 -32.912 -99.200 -91.000 PHE 15 1.000 -17.630 -52.044 -48.548 -99.200 -91.000 TYR 16 0.840 -17.277 -60.325 -44.604 -99.200 -91.000 HIS 17 0.900 -22.761 -61.956 -52.659 -99.200 -91.000 TYR 30 0.840 -58.062 -67.760 -58.154 -99.200 -91.000 PHE 31 1.000 -59.855 -72.025 -53.263 -99.200 -91.000 TYR 49 0.840 -52.616 -59.232 -58.136 -99.200 -91.000 TYR 51 0.840 -48.001 -55.658 -48.545 -99.200 -91.000 PHE 54 1.000 -38.437 -62.712 -49.683 -99.200 -91.000 PHE 64 1.000 -18.325 -63.918 -40.153 -99.200 -91.000 TYR 72 0.840 -13.981 -55.992 -32.615 -99.200 -91.000 TRP 81 1.040 -22.878 -58.364 -40.313 -99.200 -91.000 TRP6 81 1.020 -20.867 -58.170 -41.490 -99.200 -91.000 HIS 101 0.900 -67.305 -64.584 -54.908 -99.200 -91.000 PHE 103 1.000 -72.128 -68.500 -56.280 -99.200 -91.000 TYR 104 0.840 -67.542 -58.336 -58.620 -99.200 -91.000 HIS 114 0.900 -78.548 -51.533 -77.035 -99.200 -91.000 TYR 132 0.840 -57.283 -58.540 -57.641 -99.200 -91.000 HIS 149 0.900 -56.331 -53.219 -41.693 -99.200 -91.000 TRP 150 1.040 -59.368 -46.835 -44.393 -99.200 -91.000 TRP6 150 1.020 -59.683 -44.997 -43.023 -99.200 -91.000 TYR 186 0.840 -62.423 -54.729 -56.396 -99.200 -91.000 PHE 191 1.000 -61.689 -55.707 -49.505 -99.200 -91.000 TYR 212 0.840 -50.537 -47.814 -50.371 -99.200 -91.000 TYR 215 0.840 -45.105 -46.410 -49.237 -99.200 -91.000 TYR 223 0.840 -34.832 -44.046 -31.716 -99.200 -91.000 PHE 228 1.000 -32.240 -49.957 -43.497 -99.200 -91.000 PHE 229 1.000 -33.587 -49.219 -51.647 -99.200 -91.000 PHE 237 1.000 -57.771 -49.698 -67.723 -99.200 -91.000 HIS 240 0.900 -65.869 -54.161 -68.458 -99.200 -91.000 PHE 241 1.000 -67.008 -46.734 -65.698 -99.200 -91.000 TRP 242 1.040 -69.922 -54.301 -63.587 -99.200 -91.000 TRP6 242 1.020 -67.971 -55.523 -63.164 -99.200 -91.000 TYR 257 0.840 -84.555 -38.673 -56.642 -99.200 -91.000 TYR 272 0.840 -73.510 -45.638 -59.413 -99.200 -91.000 PHE 288 1.000 -39.308 -55.805 -57.450 -99.200 -91.000 TYR 292 0.840 -33.085 -51.614 -56.940 -99.200 -91.000 TRP 293 1.040 -24.959 -49.609 -56.319 -99.200 -91.000 TRP6 293 1.020 -24.119 -51.757 -56.053 -99.200 -91.000 HIS 295 0.900 -27.093 -42.504 -52.085 -99.200 -91.000 HIS 300 0.900 -32.650 -38.893 -37.160 -99.200 -91.000 TRP 306 1.040 -29.624 -50.538 -34.831 -99.200 -91.000 TRP6 306 1.020 -27.426 -50.103 -34.122 -99.200 -91.000 HIS 307 0.900 -31.647 -56.858 -31.662 -99.200 -91.000 PHE 311 1.000 -37.849 -57.965 -39.916 -99.200 -91.000 TYR 337 0.840 -63.732 -81.303 -74.228 -99.200 -91.000 PHE 342 1.000 -60.274 -83.999 -70.379 -99.200 -91.000 TYR 345 0.840 -56.510 -80.253 -59.912 -99.200 -91.000 HIS 348 0.900 -48.518 -66.680 -59.162 -99.200 -91.000 TYR 352 0.840 -39.996 -62.754 -54.566 -99.200 -91.000 PHE 356 1.000 -29.948 -58.922 -48.958 -99.200 -91.000 PHE 358 1.000 -25.892 -57.638 -45.472 -99.200 -91.000 TYR 372 0.840 -28.712 -42.351 -29.714 -99.200 -91.000 TRP 384 1.040 -23.688 -55.708 -29.499 -99.200 -91.000 TRP6 384 1.020 -23.798 -53.372 -29.597 -99.200 -91.000 TYR 390 0.840 -39.712 -57.689 -34.771 -99.200 -91.000 PHE 395 1.000 -41.790 -61.049 -39.999 -99.200 -91.000 TRP 396 1.040 -39.236 -67.454 -47.811 -99.200 -91.000 TRP6 396 1.020 -40.331 -67.483 -49.874 -99.200 -91.000 PHE 404 1.000 -23.048 -61.792 -44.190 -99.200 -91.000 TYR 411 0.840 -20.472 -64.926 -54.256 -99.200 -91.000 PHE 417 1.000 -19.330 -52.540 -53.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5iH1 ALA 20 HA 0.00 -0.08 0.22 -0.75 4.34 3.72 2r5iH1 ALA 20 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.36 2r5iH1 VAL 21 H -0.06 0.07 0.09 -0.55 8.24 7.80 2r5iH1 VAL 21 HA 0.18 0.05 0.45 -0.75 4.13 4.06 2r5iH1 VAL 21 HB -0.18 0.00 0.09 -0.04 2.12 1.99 2r5iH1 VAL 21 HG13 -0.06 0.05 -0.17 -0.04 0.97 0.75 2r5iH1 VAL 21 HG23 -0.47 -0.02 -0.04 -0.04 0.95 0.39 2r5iH1 VAL 22 H 0.33 0.14 0.15 -0.55 8.24 8.30 2r5iH1 VAL 22 HA -0.21 0.34 1.39 -0.75 4.13 4.89 2r5iH1 VAL 22 HB -0.12 -0.02 -0.09 -0.04 2.12 1.86 2r5iH1 VAL 22 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2r5iH1 VAL 22 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 2r5iH1 ASN 23 H 0.04 0.13 0.15 -0.55 8.53 8.31 2r5iH1 ASN 23 HA 0.25 0.21 0.47 -0.75 4.76 4.93 2r5iH1 ASN 23 HB2 0.11 0.03 0.20 -0.04 2.88 3.17 2r5iH1 ASN 23 HB3 0.09 -0.15 0.05 -0.04 2.79 2.74 2r5iH1 ASN 23 HD21 0.15 0.11 -0.00 -0.04 7.03 7.26 2r5iH1 ASN 23 HD22 0.22 -0.04 0.04 -0.04 7.74 7.93 2r5iH1 THR 24 H 0.14 0.55 0.36 -0.55 8.28 8.77 2r5iH1 THR 24 HA -0.38 0.11 0.42 -0.75 4.39 3.79 2r5iH1 THR 24 HB -0.23 0.00 0.13 -0.04 4.32 4.18 2r5iH1 THR 24 HG23 0.21 0.09 0.19 -0.04 1.22 1.68 2r5iH1 ASP 25 H 0.01 0.08 -0.34 -0.55 8.40 7.60 2r5iH1 ASP 25 HA -0.05 0.18 0.28 -0.75 4.63 4.29 2r5iH1 ASP 25 HB2 0.03 -0.03 0.01 -0.04 2.71 2.68 2r5iH1 ASP 25 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2r5iH1 ASP 26 H 0.00 0.29 -0.84 -0.55 8.40 7.30 2r5iH1 ASP 26 HA 0.04 0.12 0.54 -0.75 4.63 4.58 2r5iH1 ASP 26 HB2 0.13 0.15 0.00 -0.04 2.71 2.95 2r5iH1 ASP 26 HB3 0.08 -0.04 -0.02 -0.04 2.70 2.68 2r5iH1 TYR 27 H -0.25 0.34 -0.02 -0.55 8.29 7.80 2r5iH1 TYR 27 HA 0.03 0.25 1.08 -0.75 4.56 5.16 2r5iH1 TYR 27 HB2 0.07 -0.06 0.17 -0.04 3.06 3.20 2r5iH1 TYR 27 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.82 2r5iH1 TYR 27 HD2 0.09 -0.04 -0.11 -0.04 7.15 7.06 2r5iH1 TYR 27 HE2 0.31 0.08 -0.14 -0.04 6.85 7.06 2r5iH1 VAL 28 H -0.17 0.45 -0.03 -0.55 8.24 7.94 2r5iH1 VAL 28 HA 0.01 0.21 1.03 -0.75 4.13 4.63 2r5iH1 VAL 28 HB -0.19 0.04 0.05 -0.04 2.12 1.98 2r5iH1 VAL 28 HG13 -0.10 -0.02 -0.32 -0.04 0.97 0.49 2r5iH1 VAL 28 HG23 -0.25 -0.05 -0.17 -0.04 0.95 0.44 2r5iH1 THR 29 H -0.00 0.68 0.30 -0.55 8.28 8.70 2r5iH1 THR 29 HA -0.01 0.15 0.57 -0.75 4.39 4.34 2r5iH1 THR 29 HB -0.01 -0.09 0.09 -0.04 4.32 4.26 2r5iH1 THR 29 HG23 0.00 0.04 0.01 -0.04 1.22 1.24 2r5iH1 ARG 30 H -0.01 0.13 0.21 -0.55 8.46 8.24 2r5iH1 ARG 30 HA -0.04 0.10 0.67 -0.75 4.34 4.31 2r5iH1 ARG 30 HB2 0.01 -0.04 0.17 -0.04 1.90 2.00 2r5iH1 ARG 30 HB3 -0.00 0.13 0.09 -0.04 1.80 1.97 2r5iH1 ARG 30 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 2r5iH1 ARG 30 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.62 2r5iH1 ARG 30 HD2 0.04 -0.02 0.04 -0.04 3.22 3.24 2r5iH1 ARG 30 HD3 0.07 0.04 0.00 -0.04 3.22 3.29 2r5iH1 THR 31 H -0.08 0.44 0.30 -0.55 8.28 8.39 2r5iH1 THR 31 HA -0.04 0.15 0.77 -0.75 4.39 4.52 2r5iH1 THR 31 HB -0.05 -0.11 0.24 -0.04 4.32 4.36 2r5iH1 THR 31 HG23 -0.07 0.08 0.02 -0.04 1.22 1.21 2r5iH1 SER 32 H -0.05 0.12 0.16 -0.55 8.46 8.14 2r5iH1 SER 32 HA -0.09 0.25 0.76 -0.75 4.49 4.65 2r5iH1 SER 32 HB2 0.09 0.01 0.17 -0.04 3.95 4.18 2r5iH1 SER 32 HB3 0.04 0.04 -0.00 -0.04 3.93 3.97 2r5iH1 ILE 33 H -0.16 0.02 -0.12 -0.55 8.25 7.45 2r5iH1 ILE 33 HA -0.01 0.15 0.71 -0.75 4.18 4.27 2r5iH1 ILE 33 HB 0.08 -0.08 0.18 -0.04 1.89 2.02 2r5iH1 ILE 33 HG12 -0.02 -0.12 0.11 -0.04 1.49 1.42 2r5iH1 ILE 33 HG13 0.04 0.04 0.03 -0.04 1.21 1.28 2r5iH1 ILE 33 HG23 0.15 0.02 -0.04 -0.04 0.93 1.03 2r5iH1 ILE 33 HD13 0.02 0.02 -0.10 -0.04 0.88 0.78 2r5iH1 PHE 34 H 0.16 0.20 0.27 -0.55 8.34 8.42 2r5iH1 PHE 34 HA 0.19 0.35 1.24 -0.75 4.62 5.64 2r5iH1 PHE 34 HB2 0.00 -0.08 0.08 -0.04 3.15 3.11 2r5iH1 PHE 34 HB3 -0.18 0.05 0.01 -0.04 3.06 2.89 2r5iH1 PHE 34 HD2 0.03 0.03 -0.18 -0.04 7.28 7.12 2r5iH1 PHE 34 HE2 0.12 0.00 -0.08 -0.04 7.38 7.38 2r5iH1 PHE 34 HZ 0.16 0.01 -0.06 -0.04 7.32 7.39 2r5iH1 TYR 35 H 0.36 0.77 0.35 -0.55 8.29 9.22 2r5iH1 TYR 35 HA 0.12 0.31 1.01 -0.75 4.56 5.24 2r5iH1 TYR 35 HB2 -0.11 -0.07 -0.00 -0.04 3.06 2.85 2r5iH1 TYR 35 HB3 -0.04 -0.00 0.07 -0.04 2.98 2.96 2r5iH1 TYR 35 HD2 0.42 -0.03 -0.36 -0.04 7.15 7.14 2r5iH1 TYR 35 HE2 0.40 -0.02 -0.17 -0.04 6.85 7.02 2r5iH1 HIS 36 H 0.10 0.48 0.38 -0.55 8.41 8.83 2r5iH1 HIS 36 HA -0.24 0.26 1.04 -0.75 4.63 4.93 2r5iH1 HIS 36 HB2 -0.12 -0.03 -0.02 -0.04 3.26 3.04 2r5iH1 HIS 36 HB3 -0.19 -0.03 -0.02 -0.04 3.20 2.92 2r5iH1 HIS 36 HD2 -0.07 -0.21 -0.11 -0.04 6.97 6.54 2r5iH1 HIS 36 HE1 -0.38 0.04 -0.31 -0.04 7.75 7.06 2r5iH1 ALA 37 H -0.92 0.58 0.33 -0.55 8.40 7.84 2r5iH1 ALA 37 HA -0.12 0.41 0.81 -0.75 4.34 4.68 2r5iH1 ALA 37 HB3 -0.57 -0.02 -0.19 -0.04 1.41 0.58 2r5iH1 GLY 38 H 0.01 0.32 0.18 -0.55 8.43 8.39 2r5iH1 GLY 38 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2r5iH1 GLY 38 HA3 -0.03 0.10 0.57 -0.51 4.01 4.14 2r5iH1 SER 39 H -0.01 0.19 0.17 -0.55 8.46 8.26 2r5iH1 SER 39 HA 0.02 0.01 0.22 -0.75 4.49 3.98 2r5iH1 SER 39 HB2 -0.05 -0.03 -0.02 -0.04 3.95 3.81 2r5iH1 SER 39 HB3 -0.09 -0.03 0.08 -0.04 3.93 3.85 2r5iH1 SER 40 H 0.03 0.03 0.07 -0.55 8.46 8.05 2r5iH1 SER 40 HA 0.04 0.13 0.48 -0.75 4.49 4.38 2r5iH1 SER 40 HB2 0.04 0.05 0.14 -0.04 3.95 4.14 2r5iH1 SER 40 HB3 0.05 0.04 0.14 -0.04 3.93 4.12 2r5iH1 ARG 41 H 0.05 0.20 0.01 -0.55 8.46 8.16 2r5iH1 ARG 41 HA -0.01 0.20 0.83 -0.75 4.34 4.61 2r5iH1 ARG 41 HB2 0.01 0.07 -0.09 -0.04 1.90 1.85 2r5iH1 ARG 41 HB3 0.04 -0.09 0.07 -0.04 1.80 1.77 2r5iH1 ARG 41 HG2 0.06 -0.01 -0.40 -0.04 1.67 1.28 2r5iH1 ARG 41 HG3 0.01 0.08 -0.09 -0.04 1.67 1.63 2r5iH1 ARG 41 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 2r5iH1 ARG 41 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.08 2r5iH1 LEU 42 H -0.02 0.28 0.07 -0.55 8.37 8.15 2r5iH1 LEU 42 HA 0.24 0.08 0.67 -0.75 4.35 4.58 2r5iH1 LEU 42 HB2 -0.11 -0.10 0.04 -0.04 1.64 1.43 2r5iH1 LEU 42 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.64 2r5iH1 LEU 42 HG -0.15 -0.02 -0.11 -0.04 1.64 1.32 2r5iH1 LEU 42 HD13 -0.75 -0.01 -0.12 -0.04 0.93 0.01 2r5iH1 LEU 42 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 2r5iH1 LEU 43 H 0.37 0.23 0.30 -0.55 8.37 8.72 2r5iH1 LEU 43 HA 0.26 0.26 1.01 -0.75 4.35 5.13 2r5iH1 LEU 43 HB2 0.12 0.05 -0.43 -0.04 1.64 1.34 2r5iH1 LEU 43 HB3 0.12 -0.03 0.03 -0.04 1.64 1.73 2r5iH1 LEU 43 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 2r5iH1 LEU 43 HD13 0.06 0.05 0.00 -0.04 0.93 1.00 2r5iH1 LEU 43 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 2r5iH1 THR 44 H 0.14 0.35 0.29 -0.55 8.28 8.52 2r5iH1 THR 44 HA 0.03 0.09 0.68 -0.75 4.39 4.43 2r5iH1 THR 44 HB -0.10 0.12 -0.10 -0.04 4.32 4.20 2r5iH1 THR 44 HG23 0.32 -0.02 -0.15 -0.04 1.22 1.34 2r5iH1 VAL 45 H -0.01 0.23 0.22 -0.55 8.24 8.12 2r5iH1 VAL 45 HA -0.03 0.34 1.13 -0.75 4.13 4.81 2r5iH1 VAL 45 HB -0.02 0.07 0.06 -0.04 2.12 2.18 2r5iH1 VAL 45 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.71 2r5iH1 VAL 45 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 2r5iH1 GLY 46 H -0.01 0.58 0.37 -0.55 8.43 8.82 2r5iH1 GLY 46 HA2 -0.02 0.04 0.61 -0.51 4.01 4.13 2r5iH1 GLY 46 HA3 -0.01 0.03 0.11 -0.51 4.01 3.64 2r5iH1 ASP 47 H -0.03 0.46 0.26 -0.55 8.40 8.54 2r5iH1 ASP 47 HA -0.14 0.33 0.93 -0.75 4.63 5.00 2r5iH1 ASP 47 HB2 -0.11 -0.02 0.26 -0.04 2.71 2.81 2r5iH1 ASP 47 HB3 -0.12 0.16 0.27 -0.04 2.70 2.96 2r5iH1 PRO 48 HA 0.02 0.33 0.44 -0.51 4.44 4.73 2r5iH1 PRO 48 HB2 -0.09 -0.02 -0.06 -0.04 2.28 2.07 2r5iH1 PRO 48 HB3 -0.09 0.06 0.07 -0.04 2.02 2.02 2r5iH1 PRO 48 HG2 -1.20 -0.04 0.01 -0.04 2.03 0.76 2r5iH1 PRO 48 HG3 -0.40 0.04 -0.06 -0.04 2.03 1.57 2r5iH1 PRO 48 HD2 -0.43 0.15 0.33 -0.04 3.68 3.68 2r5iH1 PRO 48 HD3 -0.16 0.15 0.16 -0.04 3.65 3.76 2r5iH1 TYR 49 H -0.39 0.04 -0.11 -0.55 8.29 7.28 2r5iH1 TYR 49 HA -0.00 0.18 0.92 -0.75 4.56 4.91 2r5iH1 TYR 49 HB2 -0.49 0.04 0.06 -0.04 3.06 2.62 2r5iH1 TYR 49 HB3 0.02 -0.06 -0.00 -0.04 2.98 2.90 2r5iH1 TYR 49 HD2 -0.07 0.12 -0.24 -0.04 7.15 6.92 2r5iH1 TYR 49 HE2 -0.05 0.08 0.01 -0.04 6.85 6.85 2r5iH1 PHE 50 H -0.43 0.09 0.02 -0.55 8.34 7.47 2r5iH1 PHE 50 HA 0.07 0.15 0.63 -0.75 4.62 4.71 2r5iH1 PHE 50 HB2 0.04 0.06 -0.01 -0.04 3.15 3.20 2r5iH1 PHE 50 HB3 0.06 0.14 -0.27 -0.04 3.06 2.96 2r5iH1 PHE 50 HD2 0.06 0.07 -0.37 -0.04 7.28 7.01 2r5iH1 PHE 50 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 2r5iH1 PHE 50 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 2r5iH1 ARG 51 H 0.20 0.12 0.13 -0.55 8.46 8.35 2r5iH1 ARG 51 HA 0.10 0.22 0.25 -0.75 4.34 4.15 2r5iH1 ARG 51 HB2 0.05 0.02 -0.02 -0.04 1.90 1.92 2r5iH1 ARG 51 HB3 0.08 -0.03 0.09 -0.04 1.80 1.89 2r5iH1 ARG 51 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.65 2r5iH1 ARG 51 HG3 0.06 -0.03 -0.54 -0.04 1.67 1.12 2r5iH1 ARG 51 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2r5iH1 ARG 51 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.10 2r5iH1 VAL 52 H 0.08 0.55 0.30 -0.55 8.24 8.62 2r5iH1 VAL 52 HA 0.18 0.19 0.57 -0.75 4.13 4.31 2r5iH1 VAL 52 HB 0.08 -0.08 0.33 -0.04 2.12 2.40 2r5iH1 VAL 52 HG13 0.12 0.00 -0.04 -0.04 0.97 1.01 2r5iH1 VAL 52 HG23 0.17 0.04 0.09 -0.04 0.95 1.21 2r5iH1 PRO 53 HA 0.03 -0.18 0.47 -0.51 4.44 4.25 2r5iH1 PRO 53 HB2 0.03 0.00 0.18 -0.04 2.28 2.45 2r5iH1 PRO 53 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 2r5iH1 PRO 53 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2r5iH1 PRO 53 HG3 0.02 0.02 0.08 -0.04 2.03 2.12 2r5iH1 PRO 53 HD2 0.08 0.09 0.41 -0.04 3.68 4.22 2r5iH1 PRO 53 HD3 0.08 0.54 0.06 -0.04 3.65 4.28 2r5iH1 ALA 54 H 0.02 0.05 0.21 -0.55 8.40 8.14 2r5iH1 ALA 54 HA 0.02 0.07 0.20 -0.75 4.34 3.88 2r5iH1 ALA 54 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 2r5iH1 GLY 55 H 0.01 0.07 -0.10 -0.55 8.43 7.87 2r5iH1 GLY 55 HA2 0.01 -0.01 -0.08 -0.51 4.01 3.41 2r5iH1 GLY 55 HA3 0.01 -0.00 0.20 -0.51 4.01 3.70 2r5iH1 GLY 56 H 0.03 0.14 -0.36 -0.55 8.43 7.69 2r5iH1 GLY 56 HA2 0.02 0.11 0.44 -0.51 4.01 4.07 2r5iH1 GLY 56 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 2r5iH1 GLY 57 H 0.04 0.10 0.04 -0.55 8.43 8.07 2r5iH1 GLY 57 HA2 0.03 0.11 0.33 -0.51 4.01 3.97 2r5iH1 GLY 57 HA3 0.05 0.01 0.28 -0.51 4.01 3.84 2r5iH1 ASN 58 H 0.02 0.11 -0.15 -0.55 8.53 7.96 2r5iH1 ASN 58 HA 0.00 0.16 0.93 -0.75 4.76 5.10 2r5iH1 ASN 58 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 2r5iH1 ASN 58 HB3 -0.01 0.08 -0.29 -0.04 2.79 2.54 2r5iH1 ASN 58 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.86 2r5iH1 ASN 58 HD22 -0.03 0.03 -0.09 -0.04 7.74 7.61 2r5iH1 LYS 59 H 0.00 0.17 0.09 -0.55 8.42 8.12 2r5iH1 LYS 59 HA 0.00 -0.10 0.36 -0.75 4.32 3.83 2r5iH1 LYS 59 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 2r5iH1 LYS 59 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 2r5iH1 LYS 59 HG2 -0.00 0.02 -0.25 -0.04 1.46 1.19 2r5iH1 LYS 59 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.34 2r5iH1 LYS 59 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 2r5iH1 LYS 59 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2r5iH1 LYS 59 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2r5iH1 LYS 59 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2r5iH1 GLN 60 H 0.00 -0.01 0.18 -0.55 8.47 8.10 2r5iH1 GLN 60 HA 0.00 -0.14 0.54 -0.75 4.36 4.01 2r5iH1 GLN 60 HB2 -0.00 -0.07 -0.16 -0.04 2.15 1.87 2r5iH1 GLN 60 HB3 -0.01 0.27 0.09 -0.04 2.02 2.33 2r5iH1 GLN 60 HG2 -0.01 0.08 0.03 -0.04 2.40 2.46 2r5iH1 GLN 60 HG3 -0.01 -0.12 0.16 -0.04 2.39 2.38 2r5iH1 GLN 60 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 2r5iH1 GLN 60 HE22 -0.01 0.04 0.03 -0.04 7.69 7.71 2r5iH1 ASP 61 H 0.00 0.03 0.24 -0.55 8.40 8.13 2r5iH1 ASP 61 HA 0.02 0.17 0.52 -0.75 4.63 4.58 2r5iH1 ASP 61 HB2 0.00 -0.10 0.24 -0.04 2.71 2.81 2r5iH1 ASP 61 HB3 -0.00 0.02 0.19 -0.04 2.70 2.86 2r5iH1 ILE 62 H 0.03 0.38 0.27 -0.55 8.25 8.37 2r5iH1 ILE 62 HA -0.01 0.26 1.08 -0.75 4.18 4.76 2r5iH1 ILE 62 HB 0.03 -0.11 0.37 -0.04 1.89 2.14 2r5iH1 ILE 62 HG12 0.01 0.05 -0.01 -0.04 1.49 1.51 2r5iH1 ILE 62 HG13 0.01 -0.05 0.05 -0.04 1.21 1.17 2r5iH1 ILE 62 HG23 -0.01 0.05 0.06 -0.04 0.93 0.99 2r5iH1 ILE 62 HD13 -0.02 0.04 -0.01 -0.04 0.88 0.85 2r5iH1 PRO 63 HA 0.00 0.00 0.36 -0.51 4.44 4.30 2r5iH1 PRO 63 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.18 2r5iH1 PRO 63 HB3 -0.04 0.03 0.03 -0.04 2.02 2.00 2r5iH1 PRO 63 HG2 -0.05 0.11 0.14 -0.04 2.03 2.19 2r5iH1 PRO 63 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 2r5iH1 PRO 63 HD2 -0.02 0.18 0.40 -0.04 3.68 4.20 2r5iH1 PRO 63 HD3 -0.02 0.23 -0.08 -0.04 3.65 3.74 2r5iH1 LYS 64 H 0.02 0.16 0.06 -0.55 8.42 8.11 2r5iH1 LYS 64 HA 0.02 0.33 0.86 -0.75 4.32 4.78 2r5iH1 LYS 64 HB2 0.08 -0.12 -0.10 -0.04 1.87 1.68 2r5iH1 LYS 64 HB3 0.06 -0.02 0.14 -0.04 1.79 1.92 2r5iH1 LYS 64 HG2 0.09 0.02 -0.55 -0.04 1.46 0.97 2r5iH1 LYS 64 HG3 0.07 -0.09 -0.58 -0.04 1.46 0.83 2r5iH1 LYS 64 HD2 0.11 -0.09 -0.09 -0.04 1.69 1.58 2r5iH1 LYS 64 HD3 0.10 -0.01 -0.09 -0.04 1.68 1.63 2r5iH1 LYS 64 HE2 0.13 -0.04 -0.07 -0.04 2.99 2.97 2r5iH1 LYS 64 HE3 0.15 0.13 -0.19 -0.04 2.99 3.03 2r5iH1 VAL 65 H 0.03 0.36 -0.23 -0.55 8.24 7.85 2r5iH1 VAL 65 HA 0.09 0.20 0.89 -0.75 4.13 4.55 2r5iH1 VAL 65 HB 0.06 0.02 -0.16 -0.04 2.12 2.01 2r5iH1 VAL 65 HG13 0.09 0.03 -0.42 -0.04 0.97 0.62 2r5iH1 VAL 65 HG23 0.00 -0.05 -0.61 -0.04 0.95 0.25 2r5iH1 SER 66 H 0.16 0.26 0.05 -0.55 8.46 8.38 2r5iH1 SER 66 HA 0.18 0.24 0.99 -0.75 4.49 5.15 2r5iH1 SER 66 HB2 0.17 0.19 -0.22 -0.04 3.95 4.04 2r5iH1 SER 66 HB3 0.17 -0.01 -0.12 -0.04 3.93 3.93 2r5iH1 ALA 67 H -0.14 0.19 0.15 -0.55 8.40 8.06 2r5iH1 ALA 67 HA 0.12 0.21 0.75 -0.75 4.34 4.67 2r5iH1 ALA 67 HB3 -0.23 0.03 0.13 -0.04 1.41 1.30 2r5iH1 TYR 68 H 0.16 0.04 -0.23 -0.55 8.29 7.70 2r5iH1 TYR 68 HA 0.07 0.23 0.90 -0.75 4.56 5.01 2r5iH1 TYR 68 HB2 0.16 0.03 0.06 -0.04 3.06 3.27 2r5iH1 TYR 68 HB3 0.06 -0.03 0.13 -0.04 2.98 3.09 2r5iH1 TYR 68 HD2 0.14 0.00 -0.02 -0.04 7.15 7.23 2r5iH1 TYR 68 HE2 0.10 0.17 0.01 -0.04 6.85 7.09 2r5iH1 GLN 69 H 0.10 0.34 -0.49 -0.55 8.47 7.87 2r5iH1 GLN 69 HA 0.11 0.17 0.97 -0.75 4.36 4.86 2r5iH1 GLN 69 HB2 0.14 0.02 -0.18 -0.04 2.15 2.08 2r5iH1 GLN 69 HB3 0.14 0.03 -0.21 -0.04 2.02 1.94 2r5iH1 GLN 69 HG2 0.15 -0.20 -0.11 -0.04 2.40 2.20 2r5iH1 GLN 69 HG3 0.13 0.08 0.00 -0.04 2.39 2.56 2r5iH1 GLN 69 HE21 0.09 0.19 0.05 -0.04 6.97 7.26 2r5iH1 GLN 69 HE22 0.11 0.05 -0.05 -0.04 7.69 7.77 2r5iH1 TYR 70 H 0.30 0.64 0.15 -0.55 8.29 8.84 2r5iH1 TYR 70 HA 0.08 0.13 0.47 -0.75 4.56 4.48 2r5iH1 TYR 70 HB2 0.05 0.01 0.01 -0.04 3.06 3.09 2r5iH1 TYR 70 HB3 0.04 -0.05 -0.21 -0.04 2.98 2.72 2r5iH1 TYR 70 HD2 0.06 0.12 -0.25 -0.04 7.15 7.03 2r5iH1 TYR 70 HE2 0.05 0.09 -0.16 -0.04 6.85 6.79 2r5iH1 ARG 71 H 0.10 0.53 0.34 -0.55 8.46 8.88 2r5iH1 ARG 71 HA -0.07 0.08 0.81 -0.75 4.34 4.40 2r5iH1 ARG 71 HB2 -0.14 0.02 0.28 -0.04 1.90 2.02 2r5iH1 ARG 71 HB3 -0.84 -0.05 -0.02 -0.04 1.80 0.85 2r5iH1 ARG 71 HG2 0.06 0.16 -0.18 -0.04 1.67 1.66 2r5iH1 ARG 71 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.50 2r5iH1 ARG 71 HD2 0.18 0.00 -0.11 -0.04 3.22 3.25 2r5iH1 ARG 71 HD3 -0.36 -0.07 -0.08 -0.04 3.22 2.68 2r5iH1 VAL 72 H -0.10 0.14 0.07 -0.55 8.24 7.80 2r5iH1 VAL 72 HA -0.00 0.32 1.05 -0.75 4.13 4.74 2r5iH1 VAL 72 HB 0.34 -0.12 0.21 -0.04 2.12 2.51 2r5iH1 VAL 72 HG13 0.16 0.04 -0.08 -0.04 0.97 1.05 2r5iH1 VAL 72 HG23 0.12 0.03 -0.53 -0.04 0.95 0.53 2r5iH1 PHE 73 H 0.07 0.77 0.32 -0.55 8.34 8.95 2r5iH1 PHE 73 HA -0.01 0.26 0.91 -0.75 4.62 5.03 2r5iH1 PHE 73 HB2 -0.11 -0.04 0.20 -0.04 3.15 3.16 2r5iH1 PHE 73 HB3 -0.19 0.00 -0.01 -0.04 3.06 2.82 2r5iH1 PHE 73 HD2 -0.55 0.13 -0.04 -0.04 7.28 6.78 2r5iH1 PHE 73 HE2 -1.46 0.01 -0.11 -0.04 7.38 5.78 2r5iH1 PHE 73 HZ -1.73 0.01 -0.11 -0.04 7.32 5.45 2r5iH1 ARG 74 H 0.01 0.59 0.19 -0.55 8.46 8.69 2r5iH1 ARG 74 HA -0.66 0.14 0.83 -0.75 4.34 3.90 2r5iH1 ARG 74 HB2 -0.50 -0.02 -0.07 -0.04 1.90 1.28 2r5iH1 ARG 74 HB3 -0.16 -0.06 0.12 -0.04 1.80 1.65 2r5iH1 ARG 74 HG2 -0.59 0.05 -0.30 -0.04 1.67 0.78 2r5iH1 ARG 74 HG3 -1.70 -0.02 -0.14 -0.04 1.67 -0.23 2r5iH1 ARG 74 HD2 -0.00 0.02 -0.13 -0.04 3.22 3.07 2r5iH1 ARG 74 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.97 2r5iH1 VAL 75 H -0.29 0.80 0.21 -0.55 8.24 8.42 2r5iH1 VAL 75 HA -0.09 0.24 0.60 -0.75 4.13 4.12 2r5iH1 VAL 75 HB -0.23 0.08 0.11 -0.04 2.12 2.05 2r5iH1 VAL 75 HG13 -0.26 -0.01 -0.27 -0.04 0.97 0.39 2r5iH1 VAL 75 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.72 2r5iH1 GLN 76 H -0.08 0.42 0.31 -0.55 8.47 8.57 2r5iH1 GLN 76 HA -0.11 0.19 0.75 -0.75 4.36 4.43 2r5iH1 GLN 76 HB2 -0.05 0.01 0.02 -0.04 2.15 2.10 2r5iH1 GLN 76 HB3 -0.05 -0.25 0.18 -0.04 2.02 1.86 2r5iH1 GLN 76 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.25 2r5iH1 GLN 76 HG3 -0.04 0.07 -0.09 -0.04 2.39 2.29 2r5iH1 GLN 76 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 2r5iH1 GLN 76 HE22 -0.02 0.14 0.02 -0.04 7.69 7.78 2r5iH1 LEU 77 H -0.13 0.90 0.33 -0.55 8.37 8.92 2r5iH1 LEU 77 HA -0.25 0.06 0.78 -0.75 4.35 4.19 2r5iH1 LEU 77 HB2 -0.22 0.03 -0.06 -0.04 1.64 1.35 2r5iH1 LEU 77 HB3 -0.64 -0.04 -0.02 -0.04 1.64 0.90 2r5iH1 LEU 77 HG -0.25 0.10 -0.44 -0.04 1.64 1.00 2r5iH1 LEU 77 HD13 -0.59 -0.03 -0.20 -0.04 0.93 0.07 2r5iH1 LEU 77 HD23 -0.48 -0.03 -0.32 -0.04 0.89 0.01 2r5iH1 PRO 78 HA -0.21 0.05 0.40 -0.51 4.44 4.17 2r5iH1 PRO 78 HB2 -0.68 0.06 -0.16 -0.04 2.28 1.46 2r5iH1 PRO 78 HB3 -0.49 0.08 0.11 -0.04 2.02 1.67 2r5iH1 PRO 78 HG2 -0.85 -0.00 -0.08 -0.04 2.03 1.05 2r5iH1 PRO 78 HG3 -1.58 0.07 0.02 -0.04 2.03 0.49 2r5iH1 PRO 78 HD2 -1.45 0.06 0.09 -0.04 3.68 2.34 2r5iH1 PRO 78 HD3 -0.88 0.15 0.01 -0.04 3.65 2.89 2r5iH1 ASP 79 H -0.09 0.11 0.08 -0.55 8.40 7.95 2r5iH1 ASP 79 HA -0.04 0.16 0.41 -0.75 4.63 4.41 2r5iH1 ASP 79 HB2 0.00 0.10 0.10 -0.04 2.71 2.87 2r5iH1 ASP 79 HB3 -0.00 -0.03 0.16 -0.04 2.70 2.79 2r5iH1 PRO 80 HA -0.24 0.06 0.16 -0.51 4.44 3.91 2r5iH1 PRO 80 HB2 -0.86 -0.00 -0.11 -0.04 2.28 1.27 2r5iH1 PRO 80 HB3 -1.88 0.03 -0.08 -0.04 2.02 0.05 2r5iH1 PRO 80 HG2 -0.38 0.06 -0.13 -0.04 2.03 1.54 2r5iH1 PRO 80 HG3 -0.70 -0.06 -0.33 -0.04 2.03 0.89 2r5iH1 PRO 80 HD2 -0.12 0.05 0.18 -0.04 3.68 3.75 2r5iH1 PRO 80 HD3 -0.32 0.25 0.21 -0.04 3.65 3.75 2r5iH1 ASN 81 H -0.11 0.04 -0.46 -0.55 8.53 7.46 2r5iH1 ASN 81 HA -0.11 0.12 0.64 -0.75 4.76 4.66 2r5iH1 ASN 81 HB2 0.00 -0.06 0.12 -0.04 2.88 2.91 2r5iH1 ASN 81 HB3 -0.02 0.07 0.05 -0.04 2.79 2.85 2r5iH1 ASN 81 HD21 -0.03 0.09 0.12 -0.04 7.03 7.16 2r5iH1 ASN 81 HD22 0.10 0.00 0.05 -0.04 7.74 7.85 2r5iH1 LYS 82 H 0.02 0.03 -0.03 -0.55 8.42 7.89 2r5iH1 LYS 82 HA 0.05 0.14 0.66 -0.75 4.32 4.41 2r5iH1 LYS 82 HB2 0.04 -0.02 0.13 -0.04 1.87 1.98 2r5iH1 LYS 82 HB3 0.05 -0.01 0.20 -0.04 1.79 1.99 2r5iH1 LYS 82 HG2 0.04 0.04 0.02 -0.04 1.46 1.51 2r5iH1 LYS 82 HG3 0.04 -0.09 0.06 -0.04 1.46 1.43 2r5iH1 LYS 82 HD2 0.04 -0.03 0.06 -0.04 1.69 1.72 2r5iH1 LYS 82 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 2r5iH1 LYS 82 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 2r5iH1 LYS 82 HE3 0.06 0.05 0.03 -0.04 2.99 3.09 2r5iH1 PHE 83 H 0.12 0.26 -1.00 -0.55 8.34 7.18 2r5iH1 PHE 83 HA -0.02 0.08 0.55 -0.75 4.62 4.47 2r5iH1 PHE 83 HB2 -0.08 0.15 -0.21 -0.04 3.15 2.97 2r5iH1 PHE 83 HB3 -0.10 0.12 -0.24 -0.04 3.06 2.80 2r5iH1 PHE 83 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.11 2r5iH1 PHE 83 HE2 -0.13 -0.02 -0.06 -0.04 7.38 7.13 2r5iH1 PHE 83 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.30 2r5iH1 GLY 84 H -0.85 0.13 0.06 -0.55 8.43 7.23 2r5iH1 GLY 84 HA2 -0.15 0.13 0.78 -0.51 4.01 4.26 2r5iH1 GLY 84 HA3 -0.27 -0.00 0.29 -0.51 4.01 3.52 2r5iH1 LEU 85 H -0.08 0.15 0.09 -0.55 8.37 7.98 2r5iH1 LEU 85 HA -0.00 0.17 0.43 -0.75 4.35 4.20 2r5iH1 LEU 85 HB2 0.01 -0.15 -0.34 -0.04 1.64 1.13 2r5iH1 LEU 85 HB3 0.04 0.06 -0.03 -0.04 1.64 1.67 2r5iH1 LEU 85 HG -0.02 0.07 -0.00 -0.04 1.64 1.65 2r5iH1 LEU 85 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.79 2r5iH1 LEU 85 HD23 0.01 0.05 -0.21 -0.04 0.89 0.69 2r5iH1 PRO 86 HA 0.01 0.08 0.29 -0.51 4.44 4.32 2r5iH1 PRO 86 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2r5iH1 PRO 86 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 2r5iH1 PRO 86 HG2 0.05 0.06 -0.05 -0.04 2.03 2.05 2r5iH1 PRO 86 HG3 0.07 0.04 0.04 -0.04 2.03 2.13 2r5iH1 PRO 86 HD2 0.12 0.10 0.14 -0.04 3.68 4.00 2r5iH1 PRO 86 HD3 0.22 0.17 0.16 -0.04 3.65 4.16 2r5iH1 ASP 87 H 0.02 0.04 -1.05 -0.55 8.40 6.87 2r5iH1 ASP 87 HA 0.01 0.08 0.42 -0.75 4.63 4.39 2r5iH1 ASP 87 HB2 0.02 0.22 -0.08 -0.04 2.71 2.83 2r5iH1 ASP 87 HB3 0.03 -0.04 -0.10 -0.04 2.70 2.55 2r5iH1 THR 88 H 0.02 0.24 0.01 -0.55 8.28 8.00 2r5iH1 THR 88 HA 0.09 0.12 0.68 -0.75 4.39 4.52 2r5iH1 THR 88 HB 0.03 0.01 0.18 -0.04 4.32 4.49 2r5iH1 THR 88 HG23 0.12 0.03 0.15 -0.04 1.22 1.47 2r5iH1 SER 89 H 0.05 0.20 -0.73 -0.55 8.46 7.43 2r5iH1 SER 89 HA 0.01 0.25 0.58 -0.75 4.49 4.57 2r5iH1 SER 89 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2r5iH1 SER 89 HB3 0.00 0.01 -0.07 -0.04 3.93 3.83 2r5iH1 ILE 90 H 0.15 0.07 -0.01 -0.55 8.25 7.91 2r5iH1 ILE 90 HA 0.04 0.14 0.63 -0.75 4.18 4.23 2r5iH1 ILE 90 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 2r5iH1 ILE 90 HG12 0.05 0.31 0.18 -0.04 1.49 1.99 2r5iH1 ILE 90 HG13 0.01 -0.04 0.05 -0.04 1.21 1.19 2r5iH1 ILE 90 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.86 2r5iH1 ILE 90 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 2r5iH1 TYR 91 H 0.38 -0.00 0.01 -0.55 8.29 8.12 2r5iH1 TYR 91 HA -0.05 0.18 0.50 -0.75 4.56 4.45 2r5iH1 TYR 91 HB2 -0.08 -0.04 -0.06 -0.04 3.06 2.84 2r5iH1 TYR 91 HB3 -0.08 0.05 -0.31 -0.04 2.98 2.60 2r5iH1 TYR 91 HD2 -0.10 -0.14 -0.28 -0.04 7.15 6.59 2r5iH1 TYR 91 HE2 -0.12 0.07 -0.08 -0.04 6.85 6.68 2r5iH1 ASN 92 H -0.08 0.17 0.04 -0.55 8.53 8.11 2r5iH1 ASN 92 HA -0.32 0.33 0.99 -0.75 4.76 5.01 2r5iH1 ASN 92 HB2 -0.11 0.11 0.05 -0.04 2.88 2.89 2r5iH1 ASN 92 HB3 -0.10 0.01 0.18 -0.04 2.79 2.85 2r5iH1 ASN 92 HD21 -0.08 0.11 0.03 -0.04 7.03 7.05 2r5iH1 ASN 92 HD22 -0.07 0.10 0.10 -0.04 7.74 7.83 2r5iH1 PRO 93 HA -0.42 0.23 0.37 -0.51 4.44 4.10 2r5iH1 PRO 93 HB2 -0.17 0.04 0.08 -0.04 2.28 2.19 2r5iH1 PRO 93 HB3 -0.26 0.06 0.14 -0.04 2.02 1.92 2r5iH1 PRO 93 HG2 -0.22 -0.01 0.03 -0.04 2.03 1.80 2r5iH1 PRO 93 HG3 -0.24 0.08 0.10 -0.04 2.03 1.92 2r5iH1 PRO 93 HD2 -0.38 0.10 0.31 -0.04 3.68 3.66 2r5iH1 PRO 93 HD3 -1.00 0.21 0.03 -0.04 3.65 2.85 2r5iH1 GLU 94 H -0.20 -0.10 -1.16 -0.55 8.60 6.59 2r5iH1 GLU 94 HA -0.08 0.19 0.75 -0.75 4.29 4.39 2r5iH1 GLU 94 HB2 -0.09 -0.07 0.05 -0.04 2.09 1.94 2r5iH1 GLU 94 HB3 -0.06 0.02 0.02 -0.04 1.99 1.93 2r5iH1 GLU 94 HG2 -0.11 -0.05 -0.10 -0.04 2.34 2.04 2r5iH1 GLU 94 HG3 -0.07 -0.01 -0.02 -0.04 2.34 2.21 2r5iH1 THR 95 H -0.11 0.20 0.22 -0.55 8.28 8.04 2r5iH1 THR 95 HA -0.04 0.29 1.08 -0.75 4.39 4.96 2r5iH1 THR 95 HB -0.02 0.01 0.15 -0.04 4.32 4.42 2r5iH1 THR 95 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 2r5iH1 GLN 96 H -0.10 0.45 0.20 -0.55 8.47 8.48 2r5iH1 GLN 96 HA -0.08 0.17 1.08 -0.75 4.36 4.78 2r5iH1 GLN 96 HB2 0.03 0.02 -0.07 -0.04 2.15 2.09 2r5iH1 GLN 96 HB3 -0.00 -0.07 -0.02 -0.04 2.02 1.88 2r5iH1 GLN 96 HG2 -0.04 -0.06 0.02 -0.04 2.40 2.27 2r5iH1 GLN 96 HG3 0.07 -0.03 -0.08 -0.04 2.39 2.31 2r5iH1 GLN 96 HE21 0.02 0.05 -0.06 -0.04 6.97 6.94 2r5iH1 GLN 96 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 2r5iH1 ARG 97 H -0.19 0.53 0.35 -0.55 8.46 8.60 2r5iH1 ARG 97 HA -0.23 0.19 0.79 -0.75 4.34 4.33 2r5iH1 ARG 97 HB2 -1.14 -0.01 0.05 -0.04 1.90 0.75 2r5iH1 ARG 97 HB3 -1.56 -0.02 0.11 -0.04 1.80 0.30 2r5iH1 ARG 97 HG2 -0.41 0.04 -0.69 -0.04 1.67 0.57 2r5iH1 ARG 97 HG3 -0.98 -0.00 -0.10 -0.04 1.67 0.55 2r5iH1 ARG 97 HD2 -1.10 -0.06 0.09 -0.04 3.22 2.11 2r5iH1 ARG 97 HD3 -0.36 0.01 0.17 -0.04 3.22 3.00 2r5iH1 LEU 98 H -0.44 0.17 0.15 -0.55 8.37 7.70 2r5iH1 LEU 98 HA -0.33 0.41 1.26 -0.75 4.35 4.94 2r5iH1 LEU 98 HB2 -0.43 -0.09 -0.12 -0.04 1.64 0.95 2r5iH1 LEU 98 HB3 -0.55 0.02 -0.11 -0.04 1.64 0.95 2r5iH1 LEU 98 HG -1.12 -0.08 -0.39 -0.04 1.64 0.00 2r5iH1 LEU 98 HD13 -0.71 0.02 -0.16 -0.04 0.93 0.04 2r5iH1 LEU 98 HD23 -0.54 0.03 -0.13 -0.04 0.89 0.21 2r5iH1 VAL 99 H -0.25 0.75 0.31 -0.55 8.24 8.49 2r5iH1 VAL 99 HA -0.09 0.18 1.03 -0.75 4.13 4.50 2r5iH1 VAL 99 HB -0.10 0.01 -0.19 -0.04 2.12 1.79 2r5iH1 VAL 99 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.76 2r5iH1 VAL 99 HG23 0.27 0.01 -0.36 -0.04 0.95 0.83 2r5iH1 TRP 100 H 0.03 0.18 0.16 -0.55 7.97 7.79 2r5iH1 TRP 100 HA -0.09 0.17 0.67 -0.75 4.62 4.62 2r5iH1 TRP 100 HB2 -0.23 0.02 0.18 -0.04 3.23 3.16 2r5iH1 TRP 100 HB3 -0.36 0.01 -0.03 -0.04 3.23 2.82 2r5iH1 TRP 100 HD1 -0.35 0.04 -0.01 -0.04 7.22 6.86 2r5iH1 TRP 100 HE1 -0.73 0.21 -0.11 -0.04 10.20 9.52 2r5iH1 TRP 100 HE3 -0.00 0.17 -0.25 -0.04 7.59 7.47 2r5iH1 TRP 100 HZ2 -0.80 0.01 -0.16 -0.04 7.44 6.45 2r5iH1 TRP 100 HZ3 0.17 -0.01 -0.34 -0.04 7.13 6.91 2r5iH1 TRP 100 HH2 -0.67 -0.01 -0.17 -0.04 7.19 6.30 2r5iH1 ALA 101 H 0.37 0.56 0.36 -0.55 8.40 9.14 2r5iH1 ALA 101 HA 0.01 0.32 1.33 -0.75 4.34 5.26 2r5iH1 ALA 101 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2r5iH1 CYS 102 H -0.02 0.77 0.33 -0.55 8.50 9.03 2r5iH1 CYS 102 HA 0.14 0.01 0.52 -0.75 4.58 4.51 2r5iH1 CYS 102 HB2 0.13 0.01 0.04 -0.04 2.97 3.10 2r5iH1 CYS 102 HB3 -0.19 -0.04 0.13 -0.04 2.97 2.84 2r5iH1 ALA 103 H -0.10 0.48 0.52 -0.55 8.40 8.76 2r5iH1 ALA 103 HA 0.08 0.35 1.19 -0.75 4.34 5.20 2r5iH1 ALA 103 HB3 0.14 0.00 -0.07 -0.04 1.41 1.44 2r5iH1 GLY 104 H -0.13 0.17 0.37 -0.55 8.43 8.30 2r5iH1 GLY 104 HA2 0.02 0.12 0.68 -0.51 4.01 4.32 2r5iH1 GLY 104 HA3 0.17 0.04 0.31 -0.51 4.01 4.02 2r5iH1 VAL 105 H -0.40 0.53 0.31 -0.55 8.24 8.13 2r5iH1 VAL 105 HA -0.45 0.31 1.06 -0.75 4.13 4.30 2r5iH1 VAL 105 HB -0.18 -0.00 0.01 -0.04 2.12 1.90 2r5iH1 VAL 105 HG13 -0.30 -0.02 -0.04 -0.04 0.97 0.57 2r5iH1 VAL 105 HG23 -0.23 -0.01 -0.25 -0.04 0.95 0.43 2r5iH1 GLU 106 H -0.50 0.50 0.22 -0.55 8.60 8.27 2r5iH1 GLU 106 HA -0.22 0.29 0.60 -0.75 4.29 4.21 2r5iH1 GLU 106 HB2 -0.36 0.04 -0.12 -0.04 2.09 1.61 2r5iH1 GLU 106 HB3 -0.31 -0.06 0.05 -0.04 1.99 1.62 2r5iH1 GLU 106 HG2 -0.19 -0.05 -0.28 -0.04 2.34 1.77 2r5iH1 GLU 106 HG3 -0.20 0.05 -0.33 -0.04 2.34 1.82 2r5iH1 ILE 107 H 0.11 0.20 0.10 -0.55 8.25 8.11 2r5iH1 ILE 107 HA -0.24 0.11 0.89 -0.75 4.18 4.19 2r5iH1 ILE 107 HB 0.07 -0.06 0.22 -0.04 1.89 2.07 2r5iH1 ILE 107 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.34 2r5iH1 ILE 107 HG13 -0.17 0.01 -0.02 -0.04 1.21 0.98 2r5iH1 ILE 107 HG23 -0.32 -0.00 -0.25 -0.04 0.93 0.32 2r5iH1 ILE 107 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2r5iH1 GLY 108 H -0.19 0.83 0.36 -0.55 8.43 8.88 2r5iH1 GLY 108 HA2 -0.10 -0.01 0.50 -0.51 4.01 3.90 2r5iH1 GLY 108 HA3 -0.12 0.07 0.33 -0.51 4.01 3.78 2r5iH1 ARG 109 H -0.08 0.14 0.18 -0.55 8.46 8.15 2r5iH1 ARG 109 HA -0.31 0.28 1.16 -0.75 4.34 4.72 2r5iH1 ARG 109 HB2 -0.05 -0.00 0.04 -0.04 1.90 1.85 2r5iH1 ARG 109 HB3 -0.18 0.03 -0.03 -0.04 1.80 1.58 2r5iH1 ARG 109 HG2 -0.30 -0.03 -0.36 -0.04 1.67 0.94 2r5iH1 ARG 109 HG3 -0.10 -0.07 -0.07 -0.04 1.67 1.40 2r5iH1 ARG 109 HD2 -0.75 0.14 0.12 -0.04 3.22 2.69 2r5iH1 ARG 109 HD3 -0.80 -0.05 -0.12 -0.04 3.22 2.20 2r5iH1 GLY 110 H -0.20 0.54 0.26 -0.55 8.43 8.48 2r5iH1 GLY 110 HA2 -0.06 0.07 0.38 -0.51 4.01 3.89 2r5iH1 GLY 110 HA3 -0.07 -0.05 0.36 -0.51 4.01 3.74 2r5iH1 GLN 111 H -0.06 -0.02 0.09 -0.55 8.47 7.93 2r5iH1 GLN 111 HA -0.02 0.05 0.10 -0.75 4.36 3.74 2r5iH1 GLN 111 HB2 -0.02 0.02 0.03 -0.04 2.15 2.14 2r5iH1 GLN 111 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 2r5iH1 GLN 111 HG2 -0.04 -0.15 0.03 -0.04 2.40 2.20 2r5iH1 GLN 111 HG3 -0.04 0.05 -0.05 -0.04 2.39 2.31 2r5iH1 GLN 111 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.84 2r5iH1 GLN 111 HE22 -0.02 -0.13 -0.15 -0.04 7.69 7.35 2r5iH1 PRO 112 HA 0.00 0.11 0.51 -0.51 4.44 4.55 2r5iH1 PRO 112 HB2 0.01 0.11 0.04 -0.04 2.28 2.40 2r5iH1 PRO 112 HB3 0.00 -0.01 0.12 -0.04 2.02 2.10 2r5iH1 PRO 112 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 2r5iH1 PRO 112 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2r5iH1 PRO 112 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 2r5iH1 PRO 112 HD3 -0.00 0.12 0.14 -0.04 3.65 3.87 2r5iH1 LEU 113 H 0.01 0.03 0.17 -0.55 8.37 8.03 2r5iH1 LEU 113 HA 0.03 0.14 0.34 -0.75 4.35 4.11 2r5iH1 LEU 113 HB2 0.02 -0.08 0.15 -0.04 1.64 1.69 2r5iH1 LEU 113 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 2r5iH1 LEU 113 HG 0.03 0.14 -0.00 -0.04 1.64 1.76 2r5iH1 LEU 113 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 2r5iH1 LEU 113 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.65 2r5iH1 GLY 114 H 0.03 0.62 0.38 -0.55 8.43 8.92 2r5iH1 GLY 114 HA2 0.03 0.04 0.59 -0.51 4.01 4.16 2r5iH1 GLY 114 HA3 0.04 0.03 0.20 -0.51 4.01 3.77 2r5iH1 VAL 115 H 0.04 0.22 0.18 -0.55 8.24 8.12 2r5iH1 VAL 115 HA 0.06 0.26 0.95 -0.75 4.13 4.65 2r5iH1 VAL 115 HB 0.06 0.02 0.05 -0.04 2.12 2.22 2r5iH1 VAL 115 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2r5iH1 VAL 115 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.87 2r5iH1 GLY 116 H 0.08 0.26 0.19 -0.55 8.43 8.42 2r5iH1 GLY 116 HA2 0.03 0.06 0.80 -0.51 4.01 4.40 2r5iH1 GLY 116 HA3 0.03 0.24 0.22 -0.51 4.01 4.00 2r5iH1 LEU 117 H 0.03 0.11 0.18 -0.55 8.37 8.14 2r5iH1 LEU 117 HA -0.08 0.24 0.55 -0.75 4.35 4.30 2r5iH1 LEU 117 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2r5iH1 LEU 117 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 2r5iH1 LEU 117 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 2r5iH1 LEU 117 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2r5iH1 LEU 117 HD23 -0.01 0.00 -0.28 -0.04 0.89 0.56 2r5iH1 SER 118 H -0.28 0.68 0.46 -0.55 8.46 8.77 2r5iH1 SER 118 HA -0.31 0.17 0.84 -0.75 4.49 4.44 2r5iH1 SER 118 HB2 -0.62 0.01 0.04 -0.04 3.95 3.34 2r5iH1 SER 118 HB3 -0.32 -0.10 0.12 -0.04 3.93 3.60 2r5iH1 GLY 119 H -0.49 0.21 0.25 -0.55 8.43 7.86 2r5iH1 GLY 119 HA2 -0.06 0.24 1.06 -0.51 4.01 4.74 2r5iH1 GLY 119 HA3 -0.12 0.05 0.24 -0.51 4.01 3.67 2r5iH1 HIS 120 H 0.05 0.66 0.30 -0.55 8.41 8.88 2r5iH1 HIS 120 HA -0.08 0.14 0.75 -0.75 4.63 4.69 2r5iH1 HIS 120 HB2 0.02 -0.02 -0.24 -0.04 3.26 2.97 2r5iH1 HIS 120 HB3 0.10 -0.04 -0.01 -0.04 3.20 3.21 2r5iH1 HIS 120 HD2 -0.06 0.16 -0.08 -0.04 6.97 6.94 2r5iH1 HIS 120 HE1 0.23 0.04 -0.01 -0.04 7.75 7.97 2r5iH1 PRO 121 HA -0.25 0.03 0.34 -0.51 4.44 4.04 2r5iH1 PRO 121 HB2 -1.28 0.07 -0.01 -0.04 2.28 1.02 2r5iH1 PRO 121 HB3 -0.54 0.03 0.08 -0.04 2.02 1.55 2r5iH1 PRO 121 HG2 -0.26 0.08 0.07 -0.04 2.03 1.88 2r5iH1 PRO 121 HG3 -0.20 0.03 0.07 -0.04 2.03 1.88 2r5iH1 PRO 121 HD2 -0.63 0.14 0.17 -0.04 3.68 3.32 2r5iH1 PRO 121 HD3 -0.35 0.10 0.20 -0.04 3.65 3.55 2r5iH1 PHE 122 H 0.77 0.08 -0.35 -0.55 8.34 8.29 2r5iH1 PHE 122 HA 0.02 0.28 0.73 -0.75 4.62 4.90 2r5iH1 PHE 122 HB2 -0.00 0.02 0.06 -0.04 3.15 3.19 2r5iH1 PHE 122 HB3 -0.03 -0.01 0.05 -0.04 3.06 3.03 2r5iH1 PHE 122 HD2 0.09 0.08 -0.10 -0.04 7.28 7.31 2r5iH1 PHE 122 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 2r5iH1 PHE 122 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 2r5iH1 TYR 123 H 0.12 0.38 -0.17 -0.55 8.29 8.06 2r5iH1 TYR 123 HA -0.28 0.05 0.41 -0.75 4.56 3.99 2r5iH1 TYR 123 HB2 -0.08 -0.06 0.14 -0.04 3.06 3.02 2r5iH1 TYR 123 HB3 -0.19 0.06 0.07 -0.04 2.98 2.88 2r5iH1 TYR 123 HD2 -0.13 -0.09 -0.52 -0.04 7.15 6.36 2r5iH1 TYR 123 HE2 0.10 -0.02 -0.21 -0.04 6.85 6.68 2r5iH1 ASN 124 H -0.50 0.49 0.28 -0.55 8.53 8.25 2r5iH1 ASN 124 HA -0.06 0.05 0.45 -0.75 4.76 4.45 2r5iH1 ASN 124 HB2 -0.14 0.01 0.04 -0.04 2.88 2.75 2r5iH1 ASN 124 HB3 -0.22 0.04 0.19 -0.04 2.79 2.76 2r5iH1 ASN 124 HD21 -0.04 0.20 0.06 -0.04 7.03 7.21 2r5iH1 ASN 124 HD22 -0.08 -0.06 0.03 -0.04 7.74 7.59 2r5iH1 LYS 125 H -0.01 0.48 0.18 -0.55 8.42 8.52 2r5iH1 LYS 125 HA 0.01 0.19 0.76 -0.75 4.32 4.53 2r5iH1 LYS 125 HB2 -0.37 -0.01 -0.12 -0.04 1.87 1.33 2r5iH1 LYS 125 HB3 -0.35 0.06 0.08 -0.04 1.79 1.54 2r5iH1 LYS 125 HG2 -0.80 -0.07 -0.20 -0.04 1.46 0.34 2r5iH1 LYS 125 HG3 -2.18 0.00 -0.10 -0.04 1.46 -0.86 2r5iH1 LYS 125 HD2 -1.82 -0.06 -0.14 -0.04 1.69 -0.37 2r5iH1 LYS 125 HD3 -1.21 0.02 -0.12 -0.04 1.68 0.33 2r5iH1 LYS 125 HE2 -0.33 0.13 -0.16 -0.04 2.99 2.58 2r5iH1 LYS 125 HE3 -0.28 -0.11 -0.23 -0.04 2.99 2.33 2r5iH1 LEU 126 H 0.03 0.64 0.16 -0.55 8.37 8.65 2r5iH1 LEU 126 HA -0.02 0.13 0.43 -0.75 4.35 4.14 2r5iH1 LEU 126 HB2 0.01 -0.01 -0.39 -0.04 1.64 1.21 2r5iH1 LEU 126 HB3 0.05 -0.20 0.04 -0.04 1.64 1.49 2r5iH1 LEU 126 HG 0.01 0.02 -0.28 -0.04 1.64 1.35 2r5iH1 LEU 126 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2r5iH1 LEU 126 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2r5iH1 ASP 127 H 0.11 0.09 0.17 -0.55 8.40 8.22 2r5iH1 ASP 127 HA 0.04 0.15 0.33 -0.75 4.63 4.40 2r5iH1 ASP 127 HB2 0.10 0.00 0.03 -0.04 2.71 2.80 2r5iH1 ASP 127 HB3 0.05 0.12 0.12 -0.04 2.70 2.95 2r5iH1 ASP 128 H 0.17 0.17 0.17 -0.55 8.40 8.35 2r5iH1 ASP 128 HA 0.53 0.20 0.43 -0.75 4.63 5.04 2r5iH1 ASP 128 HB2 0.27 0.07 0.14 -0.04 2.71 3.15 2r5iH1 ASP 128 HB3 0.16 -0.01 0.24 -0.04 2.70 3.06 2r5iH1 THR 129 H 0.29 0.54 0.33 -0.55 8.28 8.90 2r5iH1 THR 129 HA 0.17 0.15 0.66 -0.75 4.39 4.62 2r5iH1 THR 129 HB 0.23 0.04 0.06 -0.04 4.32 4.61 2r5iH1 THR 129 HG23 0.33 0.05 -0.16 -0.04 1.22 1.40 2r5iH1 GLU 130 H 0.11 -0.01 -0.05 -0.55 8.60 8.10 2r5iH1 GLU 130 HA 0.12 0.14 0.44 -0.75 4.29 4.23 2r5iH1 GLU 130 HB2 -0.44 -0.10 0.17 -0.04 2.09 1.68 2r5iH1 GLU 130 HB3 -0.09 -0.11 0.14 -0.04 1.99 1.90 2r5iH1 GLU 130 HG2 -0.18 0.04 -0.34 -0.04 2.34 1.82 2r5iH1 GLU 130 HG3 -0.44 0.05 -0.04 -0.04 2.34 1.86 2r5iH1 SER 131 H 0.02 -0.09 -0.10 -0.55 8.46 7.74 2r5iH1 SER 131 HA 0.01 0.19 0.31 -0.75 4.49 4.24 2r5iH1 SER 131 HB2 -0.04 0.03 0.13 -0.04 3.95 4.02 2r5iH1 SER 131 HB3 -0.05 0.17 -0.13 -0.04 3.93 3.87 2r5iH1 SER 132 H 0.07 0.09 -0.05 -0.55 8.46 8.02 2r5iH1 SER 132 HA 0.09 -0.09 0.45 -0.75 4.49 4.17 2r5iH1 SER 132 HB2 0.09 0.04 0.06 -0.04 3.95 4.10 2r5iH1 SER 132 HB3 0.10 0.05 0.21 -0.04 3.93 4.25 2r5iH1 HIS 133 H 0.17 0.05 0.21 -0.55 8.41 8.29 2r5iH1 HIS 133 HA 0.02 0.13 0.40 -0.75 4.63 4.42 2r5iH1 HIS 133 HB2 0.02 -0.05 0.18 -0.04 3.26 3.37 2r5iH1 HIS 133 HB3 0.02 0.00 -0.06 -0.04 3.20 3.12 2r5iH1 HIS 133 HD2 0.01 -0.02 0.05 -0.04 6.97 6.97 2r5iH1 HIS 133 HE1 0.01 -0.02 0.04 -0.04 7.75 7.73 2r5iH1 ALA 134 H 0.11 0.14 -0.47 -0.55 8.40 7.63 2r5iH1 ALA 134 HA 0.07 0.08 0.25 -0.75 4.34 3.98 2r5iH1 ALA 134 HB3 0.07 -0.00 0.08 -0.04 1.41 1.51 2r5iH1 ALA 135 H 0.04 0.06 0.07 -0.55 8.40 8.03 2r5iH1 ALA 135 HA 0.04 0.10 0.42 -0.75 4.34 4.14 2r5iH1 ALA 135 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 2r5iH1 THR 136 H 0.03 0.21 0.15 -0.55 8.28 8.12 2r5iH1 THR 136 HA 0.04 0.14 0.79 -0.75 4.39 4.60 2r5iH1 THR 136 HB 0.04 0.01 0.04 -0.04 4.32 4.37 2r5iH1 THR 136 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 2r5iH1 SER 137 H 0.02 0.12 0.10 -0.55 8.46 8.16 2r5iH1 SER 137 HA 0.01 -0.04 0.50 -0.75 4.49 4.21 2r5iH1 SER 137 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2r5iH1 SER 137 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2r5iH1 ASN 138 H 0.00 0.07 0.15 -0.55 8.53 8.21 2r5iH1 ASN 138 HA 0.00 0.08 0.45 -0.75 4.76 4.55 2r5iH1 ASN 138 HB2 0.00 0.03 0.15 -0.04 2.88 3.03 2r5iH1 ASN 138 HB3 -0.00 -0.03 0.16 -0.04 2.79 2.88 2r5iH1 ASN 138 HD21 -0.00 0.05 -0.03 -0.04 7.03 7.01 2r5iH1 ASN 138 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 2r5iH1 VAL 139 H -0.00 0.19 0.14 -0.55 8.24 8.02 2r5iH1 VAL 139 HA -0.01 0.14 0.51 -0.75 4.13 4.01 2r5iH1 VAL 139 HB -0.01 0.02 0.17 -0.04 2.12 2.26 2r5iH1 VAL 139 HG13 -0.02 0.03 0.11 -0.04 0.97 1.04 2r5iH1 VAL 139 HG23 -0.01 0.01 0.10 -0.04 0.95 1.01 2r5iH1 SER 140 H -0.01 0.15 -1.22 -0.55 8.46 6.83 2r5iH1 SER 140 HA -0.01 0.08 0.48 -0.75 4.49 4.28 2r5iH1 SER 140 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2r5iH1 SER 140 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2r5iH1 GLU 141 H -0.01 0.05 -0.02 -0.55 8.60 8.08 2r5iH1 GLU 141 HA -0.02 0.39 1.22 -0.75 4.29 5.12 2r5iH1 GLU 141 HB2 -0.02 0.02 0.00 -0.04 2.09 2.06 2r5iH1 GLU 141 HB3 -0.02 0.02 0.14 -0.04 1.99 2.10 2r5iH1 GLU 141 HG2 -0.03 -0.19 0.25 -0.04 2.34 2.33 2r5iH1 GLU 141 HG3 -0.03 0.09 -0.06 -0.04 2.34 2.30 2r5iH1 ASP 142 H -0.02 0.16 0.07 -0.55 8.40 8.06 2r5iH1 ASP 142 HA -0.04 0.08 0.34 -0.75 4.63 4.26 2r5iH1 ASP 142 HB2 -0.05 -0.03 0.14 -0.04 2.71 2.73 2r5iH1 ASP 142 HB3 -0.04 0.03 0.25 -0.04 2.70 2.90 2r5iH1 VAL 143 H -0.02 0.28 0.21 -0.55 8.24 8.16 2r5iH1 VAL 143 HA -0.01 0.16 0.78 -0.75 4.13 4.30 2r5iH1 VAL 143 HB -0.02 0.04 0.05 -0.04 2.12 2.14 2r5iH1 VAL 143 HG13 -0.02 0.00 0.11 -0.04 0.97 1.02 2r5iH1 VAL 143 HG23 -0.02 0.06 -0.23 -0.04 0.95 0.73 2r5iH1 ARG 144 H 0.00 -0.01 -0.18 -0.55 8.46 7.72 2r5iH1 ARG 144 HA -0.01 0.13 0.60 -0.75 4.34 4.31 2r5iH1 ARG 144 HB2 0.13 -0.08 -0.02 -0.04 1.90 1.90 2r5iH1 ARG 144 HB3 0.08 0.17 -0.31 -0.04 1.80 1.70 2r5iH1 ARG 144 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.49 2r5iH1 ARG 144 HG3 -0.03 -0.19 0.01 -0.04 1.67 1.43 2r5iH1 ARG 144 HD2 0.00 0.32 -0.00 -0.04 3.22 3.50 2r5iH1 ARG 144 HD3 -0.07 -0.05 -0.04 -0.04 3.22 3.02 2r5iH1 ASP 145 H -0.02 0.39 0.27 -0.55 8.40 8.49 2r5iH1 ASP 145 HA 0.00 0.18 0.94 -0.75 4.63 4.99 2r5iH1 ASP 145 HB2 -0.16 -0.04 -0.12 -0.04 2.71 2.35 2r5iH1 ASP 145 HB3 -0.08 -0.07 0.04 -0.04 2.70 2.54 2r5iH1 ASN 146 H -0.06 0.10 0.16 -0.55 8.53 8.19 2r5iH1 ASN 146 HA -0.07 0.29 0.54 -0.75 4.76 4.77 2r5iH1 ASN 146 HB2 -0.11 0.07 0.17 -0.04 2.88 2.98 2r5iH1 ASN 146 HB3 -0.07 -0.06 0.21 -0.04 2.79 2.84 2r5iH1 ASN 146 HD21 -0.09 -0.04 -0.07 -0.04 7.03 6.79 2r5iH1 ASN 146 HD22 -0.13 0.03 0.02 -0.04 7.74 7.63 2r5iH1 VAL 147 H -0.05 0.35 0.34 -0.55 8.24 8.33 2r5iH1 VAL 147 HA -0.11 0.21 0.95 -0.75 4.13 4.42 2r5iH1 VAL 147 HB -0.22 0.02 0.12 -0.04 2.12 1.99 2r5iH1 VAL 147 HG13 -0.41 0.07 -0.35 -0.04 0.97 0.24 2r5iH1 VAL 147 HG23 -0.69 -0.00 -0.20 -0.04 0.95 0.01 2r5iH1 SER 148 H -0.05 0.22 0.19 -0.55 8.46 8.27 2r5iH1 SER 148 HA -0.06 0.19 1.01 -0.75 4.49 4.87 2r5iH1 SER 148 HB2 -0.06 -0.05 -0.05 -0.04 3.95 3.75 2r5iH1 SER 148 HB3 -0.06 -0.04 -0.22 -0.04 3.93 3.57 2r5iH1 VAL 149 H -0.11 0.51 0.37 -0.55 8.24 8.45 2r5iH1 VAL 149 HA 0.00 0.06 0.57 -0.75 4.13 4.00 2r5iH1 VAL 149 HB 0.12 0.09 -0.07 -0.04 2.12 2.21 2r5iH1 VAL 149 HG13 0.08 -0.02 -0.10 -0.04 0.97 0.88 2r5iH1 VAL 149 HG23 0.07 0.01 -0.18 -0.04 0.95 0.80 2r5iH1 ASP 150 H -0.03 0.19 0.17 -0.55 8.40 8.19 2r5iH1 ASP 150 HA -0.10 0.19 0.85 -0.75 4.63 4.81 2r5iH1 ASP 150 HB2 0.05 0.06 0.11 -0.04 2.71 2.89 2r5iH1 ASP 150 HB3 0.01 -0.08 0.07 -0.04 2.70 2.66 2r5iH1 TYR 151 H -0.12 0.13 0.17 -0.55 8.29 7.92 2r5iH1 TYR 151 HA -0.10 0.11 0.24 -0.75 4.56 4.05 2r5iH1 TYR 151 HB2 -0.95 -0.00 0.14 -0.04 3.06 2.20 2r5iH1 TYR 151 HB3 -0.31 0.05 0.25 -0.04 2.98 2.93 2r5iH1 TYR 151 HD2 -1.10 0.04 -0.04 -0.04 7.15 6.01 2r5iH1 TYR 151 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.69 2r5iH1 LYS 152 H 0.05 0.54 0.22 -0.55 8.42 8.67 2r5iH1 LYS 152 HA 0.03 -0.03 0.43 -0.75 4.32 3.99 2r5iH1 LYS 152 HB2 -0.02 -0.05 -0.05 -0.04 1.87 1.72 2r5iH1 LYS 152 HB3 0.02 -0.02 -0.13 -0.04 1.79 1.61 2r5iH1 LYS 152 HG2 0.09 0.00 -0.57 -0.04 1.46 0.93 2r5iH1 LYS 152 HG3 0.04 0.07 -0.08 -0.04 1.46 1.45 2r5iH1 LYS 152 HD2 -0.01 -0.04 -0.18 -0.04 1.69 1.42 2r5iH1 LYS 152 HD3 0.02 0.03 -0.26 -0.04 1.68 1.43 2r5iH1 LYS 152 HE2 0.07 0.03 -0.12 -0.04 2.99 2.93 2r5iH1 LYS 152 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.81 2r5iH1 GLN 153 H 0.08 0.49 0.39 -0.55 8.47 8.89 2r5iH1 GLN 153 HA 0.19 0.20 0.80 -0.75 4.36 4.80 2r5iH1 GLN 153 HB2 0.11 0.06 -0.00 -0.04 2.15 2.27 2r5iH1 GLN 153 HB3 0.08 0.01 0.17 -0.04 2.02 2.24 2r5iH1 GLN 153 HG2 0.06 -0.01 -0.43 -0.04 2.40 1.99 2r5iH1 GLN 153 HG3 0.08 -0.03 -0.16 -0.04 2.39 2.23 2r5iH1 GLN 153 HE21 0.04 0.00 -0.02 -0.04 6.97 6.94 2r5iH1 GLN 153 HE22 0.03 0.01 -0.12 -0.04 7.69 7.56 2r5iH1 THR 154 H 0.12 0.16 0.20 -0.55 8.28 8.22 2r5iH1 THR 154 HA 0.09 0.26 1.10 -0.75 4.39 5.08 2r5iH1 THR 154 HB 0.10 -0.04 -0.12 -0.04 4.32 4.21 2r5iH1 THR 154 HG23 0.14 -0.01 -0.10 -0.04 1.22 1.22 2r5iH1 GLN 155 H 0.06 0.56 0.30 -0.55 8.47 8.84 2r5iH1 GLN 155 HA 0.13 0.26 0.84 -0.75 4.36 4.84 2r5iH1 GLN 155 HB2 -0.11 0.00 0.21 -0.04 2.15 2.21 2r5iH1 GLN 155 HB3 -0.30 -0.00 0.12 -0.04 2.02 1.80 2r5iH1 GLN 155 HG2 0.04 -0.06 0.13 -0.04 2.40 2.47 2r5iH1 GLN 155 HG3 -0.01 -0.00 -0.25 -0.04 2.39 2.09 2r5iH1 GLN 155 HE21 -0.06 0.28 0.07 -0.04 6.97 7.22 2r5iH1 GLN 155 HE22 -0.03 -0.03 -0.06 -0.04 7.69 7.53 2r5iH1 LEU 156 H 0.23 0.59 0.40 -0.55 8.37 9.05 2r5iH1 LEU 156 HA 0.07 0.35 0.59 -0.75 4.35 4.61 2r5iH1 LEU 156 HB2 0.18 0.03 0.20 -0.04 1.64 2.01 2r5iH1 LEU 156 HB3 0.15 -0.04 0.09 -0.04 1.64 1.80 2r5iH1 LEU 156 HG 0.14 -0.09 0.02 -0.04 1.64 1.67 2r5iH1 LEU 156 HD13 0.21 0.02 -0.43 -0.04 0.93 0.69 2r5iH1 LEU 156 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 2r5iH1 CYS 157 H 0.11 0.55 0.38 -0.55 8.50 8.99 2r5iH1 CYS 157 HA 0.23 0.43 1.03 -0.75 4.58 5.51 2r5iH1 CYS 157 HB2 0.52 0.06 -0.14 -0.04 2.97 3.36 2r5iH1 CYS 157 HB3 0.18 -0.03 -0.01 -0.04 2.97 3.07 2r5iH1 ILE 158 H 0.17 0.63 0.38 -0.55 8.25 8.88 2r5iH1 ILE 158 HA 0.16 0.34 1.09 -0.75 4.18 5.02 2r5iH1 ILE 158 HB 0.06 -0.10 0.11 -0.04 1.89 1.93 2r5iH1 ILE 158 HG12 0.11 0.08 -0.19 -0.04 1.49 1.44 2r5iH1 ILE 158 HG13 0.12 -0.06 -0.31 -0.04 1.21 0.92 2r5iH1 ILE 158 HG23 0.02 0.03 0.04 -0.04 0.93 0.97 2r5iH1 ILE 158 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.64 2r5iH1 LEU 159 H 0.29 0.38 0.30 -0.55 8.37 8.79 2r5iH1 LEU 159 HA 0.15 0.45 1.32 -0.75 4.35 5.51 2r5iH1 LEU 159 HB2 0.46 -0.08 0.01 -0.04 1.64 1.99 2r5iH1 LEU 159 HB3 0.43 0.05 -0.03 -0.04 1.64 2.05 2r5iH1 LEU 159 HG 0.19 -0.05 -0.18 -0.04 1.64 1.56 2r5iH1 LEU 159 HD13 0.11 0.00 -0.11 -0.04 0.93 0.89 2r5iH1 LEU 159 HD23 0.20 0.05 -0.12 -0.04 0.89 0.99 2r5iH1 GLY 160 H -0.02 0.62 0.38 -0.55 8.43 8.86 2r5iH1 GLY 160 HA2 -2.12 -0.04 0.21 -0.51 4.01 1.56 2r5iH1 GLY 160 HA3 -0.52 0.28 0.37 -0.51 4.01 3.62 2r5iH1 CYS 161 H -0.17 0.34 0.19 -0.55 8.50 8.31 2r5iH1 CYS 161 HA 0.21 0.11 0.98 -0.75 4.58 5.12 2r5iH1 CYS 161 HB2 0.24 0.09 0.18 -0.04 2.97 3.43 2r5iH1 CYS 161 HB3 0.25 0.05 0.10 -0.04 2.97 3.33 2r5iH1 ALA 162 H -0.06 0.40 -0.23 -0.55 8.40 7.96 2r5iH1 ALA 162 HA -0.25 0.10 0.51 -0.75 4.34 3.95 2r5iH1 ALA 162 HB3 -0.06 0.01 -0.23 -0.04 1.41 1.09 2r5iH1 PRO 163 HA -0.77 0.02 0.42 -0.51 4.44 3.60 2r5iH1 PRO 163 HB2 -0.30 0.07 -0.01 -0.04 2.28 2.00 2r5iH1 PRO 163 HB3 -1.07 0.03 0.04 -0.04 2.02 0.97 2r5iH1 PRO 163 HG2 -0.42 0.02 -0.01 -0.04 2.03 1.58 2r5iH1 PRO 163 HG3 -0.65 0.04 -0.01 -0.04 2.03 1.37 2r5iH1 PRO 163 HD2 -0.92 0.10 0.13 -0.04 3.68 2.95 2r5iH1 PRO 163 HD3 -2.56 0.13 0.05 -0.04 3.65 1.22 2r5iH1 ALA 164 H -0.20 0.09 0.14 -0.55 8.40 7.88 2r5iH1 ALA 164 HA -0.16 0.21 0.64 -0.75 4.34 4.27 2r5iH1 ALA 164 HB3 -0.13 0.01 0.01 -0.04 1.41 1.25 2r5iH1 ILE 165 H -0.15 0.15 0.11 -0.55 8.25 7.80 2r5iH1 ILE 165 HA -0.13 0.30 1.02 -0.75 4.18 4.62 2r5iH1 ILE 165 HB -0.11 -0.06 0.08 -0.04 1.89 1.77 2r5iH1 ILE 165 HG12 -0.07 -0.00 -0.13 -0.04 1.49 1.25 2r5iH1 ILE 165 HG13 -0.09 0.09 -0.28 -0.04 1.21 0.89 2r5iH1 ILE 165 HG23 -0.09 -0.03 -0.18 -0.04 0.93 0.59 2r5iH1 ILE 165 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 2r5iH1 GLY 166 H -0.13 0.75 0.34 -0.55 8.43 8.84 2r5iH1 GLY 166 HA2 -0.16 0.03 0.93 -0.51 4.01 4.30 2r5iH1 GLY 166 HA3 -0.14 0.04 0.15 -0.51 4.01 3.55 2r5iH1 GLU 167 H 0.00 0.52 0.31 -0.55 8.60 8.89 2r5iH1 GLU 167 HA -0.11 0.35 0.90 -0.75 4.29 4.68 2r5iH1 GLU 167 HB2 -0.19 0.00 -0.00 -0.04 2.09 1.86 2r5iH1 GLU 167 HB3 -0.08 -0.10 -0.13 -0.04 1.99 1.64 2r5iH1 GLU 167 HG2 0.09 0.18 0.07 -0.04 2.34 2.63 2r5iH1 GLU 167 HG3 -0.04 0.03 -0.37 -0.04 2.34 1.92 2r5iH1 HIS 168 H -0.33 0.36 0.25 -0.55 8.41 8.15 2r5iH1 HIS 168 HA -0.07 0.13 0.39 -0.75 4.63 4.32 2r5iH1 HIS 168 HB2 0.04 0.08 -0.13 -0.04 3.26 3.21 2r5iH1 HIS 168 HB3 0.01 0.00 -0.13 -0.04 3.20 3.04 2r5iH1 HIS 168 HD2 0.01 0.18 -0.44 -0.04 6.97 6.68 2r5iH1 HIS 168 HE1 -0.03 0.01 -0.21 -0.04 7.75 7.47 2r5iH1 TRP 169 H 0.32 0.50 0.41 -0.55 7.97 8.65 2r5iH1 TRP 169 HA -0.13 0.26 1.14 -0.75 4.62 5.14 2r5iH1 TRP 169 HB2 -0.05 -0.04 0.17 -0.04 3.23 3.27 2r5iH1 TRP 169 HB3 -0.05 0.02 0.01 -0.04 3.23 3.17 2r5iH1 TRP 169 HD1 0.00 0.25 0.08 -0.04 7.22 7.51 2r5iH1 TRP 169 HE1 0.01 -0.03 -0.05 -0.04 10.20 10.08 2r5iH1 TRP 169 HE3 -0.04 -0.02 -0.37 -0.04 7.59 7.11 2r5iH1 TRP 169 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.34 2r5iH1 TRP 169 HZ3 -0.03 0.06 -0.15 -0.04 7.13 6.97 2r5iH1 TRP 169 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 2r5iH1 ALA 170 H 0.00 0.73 0.39 -0.55 8.40 8.98 2r5iH1 ALA 170 HA 0.11 0.14 0.90 -0.75 4.34 4.73 2r5iH1 ALA 170 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 2r5iH1 LYS 171 H 0.05 0.16 0.06 -0.55 8.42 8.13 2r5iH1 LYS 171 HA 0.03 0.10 0.47 -0.75 4.32 4.16 2r5iH1 LYS 171 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 2r5iH1 LYS 171 HB3 0.03 -0.08 0.22 -0.04 1.79 1.91 2r5iH1 LYS 171 HG2 0.02 0.21 -0.18 -0.04 1.46 1.47 2r5iH1 LYS 171 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2r5iH1 LYS 171 HD2 0.02 -0.08 0.05 -0.04 1.69 1.64 2r5iH1 LYS 171 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2r5iH1 LYS 171 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2r5iH1 LYS 171 HE3 0.01 0.26 0.12 -0.04 2.99 3.34 2r5iH1 GLY 172 H 0.04 0.51 0.28 -0.55 8.43 8.71 2r5iH1 GLY 172 HA2 0.01 0.18 0.56 -0.51 4.01 4.25 2r5iH1 GLY 172 HA3 0.02 -0.15 0.34 -0.51 4.01 3.72 2r5iH1 THR 173 H 0.01 -0.00 0.10 -0.55 8.28 7.83 2r5iH1 THR 173 HA 0.00 0.02 0.37 -0.75 4.39 4.03 2r5iH1 THR 173 HB 0.01 0.02 -0.30 -0.04 4.32 4.01 2r5iH1 THR 173 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2r5iH1 ALA 174 H 0.01 0.16 -0.08 -0.55 8.40 7.94 2r5iH1 ALA 174 HA 0.01 0.02 0.52 -0.75 4.34 4.12 2r5iH1 ALA 174 HB3 0.01 0.07 -0.02 -0.04 1.41 1.42 2r5iH1 SER 175 H 0.00 0.14 0.09 -0.55 8.46 8.15 2r5iH1 SER 175 HA 0.00 -0.04 0.44 -0.75 4.49 4.14 2r5iH1 SER 175 HB2 0.00 -0.19 0.08 -0.04 3.95 3.81 2r5iH1 SER 175 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2r5iH1 LYS 176 H 0.00 0.08 0.15 -0.55 8.42 8.10 2r5iH1 LYS 176 HA 0.00 0.12 0.45 -0.75 4.32 4.13 2r5iH1 LYS 176 HB2 0.00 0.06 -0.02 -0.04 1.87 1.87 2r5iH1 LYS 176 HB3 0.00 0.05 0.12 -0.04 1.79 1.92 2r5iH1 LYS 176 HG2 0.00 -0.00 0.17 -0.04 1.46 1.59 2r5iH1 LYS 176 HG3 0.00 -0.32 0.14 -0.04 1.46 1.25 2r5iH1 LYS 176 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 2r5iH1 LYS 176 HD3 0.00 0.02 0.04 -0.04 1.68 1.69 2r5iH1 LYS 176 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2r5iH1 LYS 176 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 2r5iH1 SER 177 H 0.00 -0.02 -0.08 -0.55 8.46 7.81 2r5iH1 SER 177 HA 0.00 0.10 0.44 -0.75 4.49 4.28 2r5iH1 SER 177 HB2 0.00 0.04 -0.02 -0.04 3.95 3.94 2r5iH1 SER 177 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2r5iH1 ARG 178 H 0.00 -0.03 -0.25 -0.55 8.46 7.63 2r5iH1 ARG 178 HA 0.00 0.15 0.72 -0.75 4.34 4.46 2r5iH1 ARG 178 HB2 0.00 -0.15 0.04 -0.04 1.90 1.74 2r5iH1 ARG 178 HB3 0.00 0.03 0.15 -0.04 1.80 1.94 2r5iH1 ARG 178 HG2 0.00 0.06 0.07 -0.04 1.67 1.76 2r5iH1 ARG 178 HG3 0.00 -0.07 -0.00 -0.04 1.67 1.56 2r5iH1 ARG 178 HD2 0.00 0.19 0.03 -0.04 3.22 3.40 2r5iH1 ARG 178 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.15 2r5iH1 PRO 179 HA 0.00 0.15 0.50 -0.51 4.44 4.59 2r5iH1 PRO 179 HB2 -0.00 -0.05 -0.16 -0.04 2.28 2.03 2r5iH1 PRO 179 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 2r5iH1 PRO 179 HG2 -0.00 -0.03 0.01 -0.04 2.03 1.97 2r5iH1 PRO 179 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 2r5iH1 PRO 179 HD2 -0.00 0.13 0.06 -0.04 3.68 3.83 2r5iH1 PRO 179 HD3 0.00 0.30 -0.40 -0.04 3.65 3.50 2r5iH1 LEU 180 H 0.00 0.20 0.01 -0.55 8.37 8.04 2r5iH1 LEU 180 HA -0.00 0.21 0.94 -0.75 4.35 4.74 2r5iH1 LEU 180 HB2 0.00 0.03 -0.17 -0.04 1.64 1.45 2r5iH1 LEU 180 HB3 0.00 -0.04 -0.06 -0.04 1.64 1.50 2r5iH1 LEU 180 HG -0.00 0.01 -0.21 -0.04 1.64 1.40 2r5iH1 LEU 180 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2r5iH1 LEU 180 HD23 0.00 0.02 -0.26 -0.04 0.89 0.61 2r5iH1 SER 181 H -0.00 0.15 0.02 -0.55 8.46 8.08 2r5iH1 SER 181 HA -0.00 0.04 0.48 -0.75 4.49 4.26 2r5iH1 SER 181 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 2r5iH1 SER 181 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2r5iH1 GLN 182 H -0.00 0.09 0.20 -0.55 8.47 8.21 2r5iH1 GLN 182 HA -0.00 0.03 0.40 -0.75 4.36 4.04 2r5iH1 GLN 182 HB2 -0.00 0.01 0.20 -0.04 2.15 2.31 2r5iH1 GLN 182 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.10 2r5iH1 GLN 182 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 2r5iH1 GLN 182 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.29 2r5iH1 GLN 182 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 2r5iH1 GLN 182 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2r5iH1 GLY 183 H -0.00 0.20 0.19 -0.55 8.43 8.27 2r5iH1 GLY 183 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 2r5iH1 GLY 183 HA3 -0.01 0.13 0.68 -0.51 4.01 4.30 2r5iH1 ASP 184 H -0.00 0.54 -0.04 -0.55 8.40 8.35 2r5iH1 ASP 184 HA -0.01 0.04 0.56 -0.75 4.63 4.47 2r5iH1 ASP 184 HB2 -0.00 0.01 -0.01 -0.04 2.71 2.66 2r5iH1 ASP 184 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 2r5iH1 CYS 185 H -0.01 0.06 0.14 -0.55 8.50 8.14 2r5iH1 CYS 185 HA -0.01 0.17 0.49 -0.75 4.58 4.47 2r5iH1 CYS 185 HB2 -0.02 -0.06 0.11 -0.04 2.97 2.96 2r5iH1 CYS 185 HB3 -0.01 -0.06 0.15 -0.04 2.97 3.00 2r5iH1 PRO 186 HA 0.00 0.10 0.47 -0.51 4.44 4.50 2r5iH1 PRO 186 HB2 0.01 0.12 0.07 -0.04 2.28 2.44 2r5iH1 PRO 186 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2r5iH1 PRO 186 HG2 -0.00 -0.05 -0.01 -0.04 2.03 1.94 2r5iH1 PRO 186 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2r5iH1 PRO 186 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2r5iH1 PRO 186 HD3 -0.00 0.26 0.24 -0.04 3.65 4.11 2r5iH1 PRO 187 HA 0.00 0.11 0.91 -0.51 4.44 4.96 2r5iH1 PRO 187 HB2 0.03 0.02 -0.03 -0.04 2.28 2.25 2r5iH1 PRO 187 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2r5iH1 PRO 187 HG2 0.02 0.31 0.06 -0.04 2.03 2.38 2r5iH1 PRO 187 HG3 0.01 -0.09 0.06 -0.04 2.03 1.97 2r5iH1 PRO 187 HD2 0.01 0.18 0.24 -0.04 3.68 4.07 2r5iH1 PRO 187 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 2r5iH1 LEU 188 H 0.03 0.13 0.16 -0.55 8.37 8.14 2r5iH1 LEU 188 HA 0.11 0.24 0.61 -0.75 4.35 4.56 2r5iH1 LEU 188 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 2r5iH1 LEU 188 HB3 0.25 -0.04 -0.08 -0.04 1.64 1.72 2r5iH1 LEU 188 HG -0.22 -0.03 -0.05 -0.04 1.64 1.30 2r5iH1 LEU 188 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 2r5iH1 LEU 188 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2r5iH1 GLU 189 H 0.18 0.58 0.39 -0.55 8.60 9.20 2r5iH1 GLU 189 HA 0.16 0.19 0.99 -0.75 4.29 4.88 2r5iH1 GLU 189 HB2 0.04 0.04 -0.09 -0.04 2.09 2.04 2r5iH1 GLU 189 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2r5iH1 GLU 189 HG2 -0.08 0.12 -0.31 -0.04 2.34 2.03 2r5iH1 GLU 189 HG3 -0.01 0.00 0.05 -0.04 2.34 2.35 2r5iH1 LEU 190 H -0.16 0.17 0.15 -0.55 8.37 7.97 2r5iH1 LEU 190 HA -0.92 0.21 0.65 -0.75 4.35 3.53 2r5iH1 LEU 190 HB2 -1.41 -0.01 0.05 -0.04 1.64 0.23 2r5iH1 LEU 190 HB3 -0.42 -0.01 0.19 -0.04 1.64 1.35 2r5iH1 LEU 190 HG -0.47 0.01 -0.23 -0.04 1.64 0.91 2r5iH1 LEU 190 HD13 -1.39 0.02 -0.11 -0.04 0.93 -0.59 2r5iH1 LEU 190 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.55 2r5iH1 LYS 191 H -0.58 0.67 0.42 -0.55 8.42 8.37 2r5iH1 LYS 191 HA -0.21 0.19 1.02 -0.75 4.32 4.56 2r5iH1 LYS 191 HB2 -0.60 0.02 0.05 -0.04 1.87 1.30 2r5iH1 LYS 191 HB3 -0.19 0.09 -0.10 -0.04 1.79 1.55 2r5iH1 LYS 191 HG2 -0.13 0.02 -0.11 -0.04 1.46 1.20 2r5iH1 LYS 191 HG3 -0.17 -0.02 -0.19 -0.04 1.46 1.04 2r5iH1 LYS 191 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 2r5iH1 LYS 191 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.59 2r5iH1 LYS 191 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2r5iH1 LYS 191 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.77 2r5iH1 ASN 192 H -0.12 0.10 0.18 -0.55 8.53 8.15 2r5iH1 ASN 192 HA -0.10 0.27 0.90 -0.75 4.76 5.08 2r5iH1 ASN 192 HB2 -0.07 -0.02 0.10 -0.04 2.88 2.84 2r5iH1 ASN 192 HB3 -0.07 -0.02 0.01 -0.04 2.79 2.68 2r5iH1 ASN 192 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.83 2r5iH1 ASN 192 HD22 -0.07 0.02 -0.01 -0.04 7.74 7.64 2r5iH1 THR 193 H -0.06 0.46 0.29 -0.55 8.28 8.43 2r5iH1 THR 193 HA -0.03 0.05 0.50 -0.75 4.39 4.16 2r5iH1 THR 193 HB 0.04 0.10 -0.19 -0.04 4.32 4.23 2r5iH1 THR 193 HG23 0.09 -0.00 -0.35 -0.04 1.22 0.92 2r5iH1 VAL 194 H -0.04 0.14 0.08 -0.55 8.24 7.87 2r5iH1 VAL 194 HA -0.09 0.18 0.70 -0.75 4.13 4.17 2r5iH1 VAL 194 HB -0.05 -0.03 0.03 -0.04 2.12 2.03 2r5iH1 VAL 194 HG13 -0.03 0.02 -0.32 -0.04 0.97 0.59 2r5iH1 VAL 194 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 2r5iH1 LEU 195 H -0.14 0.61 0.20 -0.55 8.37 8.50 2r5iH1 LEU 195 HA -0.20 0.05 0.42 -0.75 4.35 3.86 2r5iH1 LEU 195 HB2 -0.21 -0.02 0.05 -0.04 1.64 1.41 2r5iH1 LEU 195 HB3 -0.47 0.02 -0.13 -0.04 1.64 1.02 2r5iH1 LEU 195 HG -0.27 -0.06 -0.23 -0.04 1.64 1.04 2r5iH1 LEU 195 HD13 -0.37 -0.03 -0.32 -0.04 0.93 0.17 2r5iH1 LEU 195 HD23 -0.92 0.00 -0.23 -0.04 0.89 -0.30 2r5iH1 GLU 196 H -0.09 0.13 0.18 -0.55 8.60 8.28 2r5iH1 GLU 196 HA 0.05 0.19 0.75 -0.75 4.29 4.53 2r5iH1 GLU 196 HB2 -0.09 -0.03 -0.04 -0.04 2.09 1.89 2r5iH1 GLU 196 HB3 -0.27 0.39 0.23 -0.04 1.99 2.30 2r5iH1 GLU 196 HG2 -0.28 -0.03 -0.10 -0.04 2.34 1.88 2r5iH1 GLU 196 HG3 -0.12 0.17 -0.05 -0.04 2.34 2.30 2r5iH1 ASP 197 H 0.10 0.36 0.18 -0.55 8.40 8.50 2r5iH1 ASP 197 HA 0.09 0.02 0.18 -0.75 4.63 4.16 2r5iH1 ASP 197 HB2 0.13 -0.04 0.26 -0.04 2.71 3.02 2r5iH1 ASP 197 HB3 0.08 0.01 -0.01 -0.04 2.70 2.74 2r5iH1 GLY 198 H 0.12 0.65 0.22 -0.55 8.43 8.88 2r5iH1 GLY 198 HA2 0.08 -0.00 0.36 -0.51 4.01 3.94 2r5iH1 GLY 198 HA3 0.04 0.19 1.04 -0.51 4.01 4.77 2r5iH1 ASP 199 H 0.10 0.41 -0.04 -0.55 8.40 8.32 2r5iH1 ASP 199 HA 0.09 0.06 0.46 -0.75 4.63 4.49 2r5iH1 ASP 199 HB2 0.13 -0.08 0.00 -0.04 2.71 2.72 2r5iH1 ASP 199 HB3 0.08 0.08 0.10 -0.04 2.70 2.92 2r5iH1 MET 200 H 0.14 0.17 0.31 -0.55 8.47 8.54 2r5iH1 MET 200 HA 0.16 0.21 0.73 -0.75 4.52 4.87 2r5iH1 MET 200 HB2 0.13 0.01 0.09 -0.04 2.15 2.35 2r5iH1 MET 200 HB3 0.11 0.06 0.11 -0.04 2.03 2.27 2r5iH1 MET 200 HG2 0.10 -0.08 0.15 -0.04 2.63 2.76 2r5iH1 MET 200 HG3 0.09 0.01 0.08 -0.04 2.56 2.70 2r5iH1 MET 200 HE3 0.16 0.00 -0.06 -0.04 2.10 2.16 2r5iH1 VAL 201 H 0.10 0.54 0.28 -0.55 8.24 8.61 2r5iH1 VAL 201 HA 0.23 0.29 0.85 -0.75 4.13 4.74 2r5iH1 VAL 201 HB 0.06 -0.07 -0.02 -0.04 2.12 2.04 2r5iH1 VAL 201 HG13 -0.56 -0.01 -0.13 -0.04 0.97 0.23 2r5iH1 VAL 201 HG23 0.10 0.08 -0.20 -0.04 0.95 0.89 2r5iH1 ASP 202 H 0.19 0.18 0.09 -0.55 8.40 8.31 2r5iH1 ASP 202 HA 0.14 0.10 0.16 -0.75 4.63 4.27 2r5iH1 ASP 202 HB2 0.12 0.05 -0.12 -0.04 2.71 2.72 2r5iH1 ASP 202 HB3 0.10 0.04 0.11 -0.04 2.70 2.91 2r5iH1 THR 203 H -0.03 0.15 0.21 -0.55 8.28 8.06 2r5iH1 THR 203 HA -0.15 0.29 0.56 -0.75 4.39 4.34 2r5iH1 THR 203 HB -1.68 -0.03 0.15 -0.04 4.32 2.72 2r5iH1 THR 203 HG23 -0.54 0.07 -0.02 -0.04 1.22 0.69 2r5iH1 GLY 204 H 0.02 -0.10 -0.07 -0.55 8.43 7.73 2r5iH1 GLY 204 HA2 -0.06 0.03 0.15 -0.51 4.01 3.62 2r5iH1 GLY 204 HA3 -0.13 0.26 1.02 -0.51 4.01 4.65 2r5iH1 TYR 205 H 0.22 -0.05 0.05 -0.55 8.29 7.96 2r5iH1 TYR 205 HA 0.09 0.28 0.77 -0.75 4.56 4.95 2r5iH1 TYR 205 HB2 0.10 -0.06 -0.01 -0.04 3.06 3.05 2r5iH1 TYR 205 HB3 0.29 0.05 0.12 -0.04 2.98 3.39 2r5iH1 TYR 205 HD2 0.02 -0.07 -0.12 -0.04 7.15 6.94 2r5iH1 TYR 205 HE2 0.29 0.02 -0.09 -0.04 6.85 7.03 2r5iH1 GLY 206 H 0.12 -0.14 -0.18 -0.55 8.43 7.68 2r5iH1 GLY 206 HA2 0.08 0.02 0.23 -0.51 4.01 3.83 2r5iH1 GLY 206 HA3 0.12 0.26 0.46 -0.51 4.01 4.35 2r5iH1 ALA 207 H 0.17 0.16 0.04 -0.55 8.40 8.22 2r5iH1 ALA 207 HA 0.21 0.18 0.83 -0.75 4.34 4.82 2r5iH1 ALA 207 HB3 0.23 0.02 0.06 -0.04 1.41 1.68 2r5iH1 MET 208 H 0.03 0.27 0.16 -0.55 8.47 8.39 2r5iH1 MET 208 HA 0.21 0.05 0.80 -0.75 4.52 4.83 2r5iH1 MET 208 HB2 -0.17 -0.09 0.09 -0.04 2.15 1.94 2r5iH1 MET 208 HB3 0.02 0.01 -0.10 -0.04 2.03 1.92 2r5iH1 MET 208 HG2 -0.46 -0.01 -0.31 -0.04 2.63 1.81 2r5iH1 MET 208 HG3 -1.74 -0.06 -0.28 -0.04 2.56 0.44 2r5iH1 MET 208 HE3 -0.40 -0.00 -0.18 -0.04 2.10 1.48 2r5iH1 ASP 209 H -0.01 0.40 0.13 -0.55 8.40 8.37 2r5iH1 ASP 209 HA 0.01 0.23 0.99 -0.75 4.63 5.11 2r5iH1 ASP 209 HB2 0.14 0.06 0.01 -0.04 2.71 2.89 2r5iH1 ASP 209 HB3 0.09 -0.02 0.29 -0.04 2.70 3.02 2r5iH1 PHE 210 H 0.02 0.37 0.01 -0.55 8.34 8.19 2r5iH1 PHE 210 HA 0.02 -0.04 0.51 -0.75 4.62 4.37 2r5iH1 PHE 210 HB2 0.01 0.18 0.06 -0.04 3.15 3.35 2r5iH1 PHE 210 HB3 -0.01 0.07 0.05 -0.04 3.06 3.13 2r5iH1 PHE 210 HD2 -0.00 0.05 -0.00 -0.04 7.28 7.28 2r5iH1 PHE 210 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 2r5iH1 PHE 210 HZ 0.10 0.05 -0.20 -0.04 7.32 7.23 2r5iH1 SER 211 H 0.15 0.20 -0.27 -0.55 8.46 7.99 2r5iH1 SER 211 HA 0.09 0.21 0.62 -0.75 4.49 4.66 2r5iH1 SER 211 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 2r5iH1 SER 211 HB3 0.08 0.01 -0.17 -0.04 3.93 3.80 2r5iH1 THR 212 H 0.05 0.19 -0.25 -0.55 8.28 7.72 2r5iH1 THR 212 HA 0.03 0.33 1.04 -0.75 4.39 5.03 2r5iH1 THR 212 HB 0.03 0.04 0.14 -0.04 4.32 4.48 2r5iH1 THR 212 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 2r5iH1 LEU 213 H 0.02 0.20 -0.05 -0.55 8.37 7.99 2r5iH1 LEU 213 HA 0.01 0.25 0.97 -0.75 4.35 4.82 2r5iH1 LEU 213 HB2 -0.05 0.12 0.01 -0.04 1.64 1.67 2r5iH1 LEU 213 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 2r5iH1 LEU 213 HG -0.01 0.03 -0.06 -0.04 1.64 1.55 2r5iH1 LEU 213 HD13 0.02 0.04 -0.22 -0.04 0.93 0.73 2r5iH1 LEU 213 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.62 2r5iH1 GLN 214 H 0.05 0.40 -0.08 -0.55 8.47 8.29 2r5iH1 GLN 214 HA 0.02 0.19 0.97 -0.75 4.36 4.79 2r5iH1 GLN 214 HB2 0.10 0.20 0.28 -0.04 2.15 2.69 2r5iH1 GLN 214 HB3 0.03 -0.18 0.13 -0.04 2.02 1.96 2r5iH1 GLN 214 HG2 0.05 0.12 -0.10 -0.04 2.40 2.43 2r5iH1 GLN 214 HG3 0.10 -0.07 -0.16 -0.04 2.39 2.22 2r5iH1 GLN 214 HE21 0.20 0.05 -0.06 -0.04 6.97 7.11 2r5iH1 GLN 214 HE22 0.10 0.04 -0.05 -0.04 7.69 7.74 2r5iH1 ASP 215 H 0.00 0.22 -0.03 -0.55 8.40 8.05 2r5iH1 ASP 215 HA 0.01 0.18 0.35 -0.75 4.63 4.42 2r5iH1 ASP 215 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.65 2r5iH1 ASP 215 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 2r5iH1 THR 216 H -0.01 -0.02 -0.37 -0.55 8.28 7.33 2r5iH1 THR 216 HA -0.03 0.12 0.28 -0.75 4.39 4.01 2r5iH1 THR 216 HB -0.05 -0.15 0.04 -0.04 4.32 4.12 2r5iH1 THR 216 HG23 -0.08 0.03 -0.23 -0.04 1.22 0.89 2r5iH1 LYS 217 H -0.00 0.17 -0.12 -0.55 8.42 7.92 2r5iH1 LYS 217 HA 0.04 0.13 0.26 -0.75 4.32 3.99 2r5iH1 LYS 217 HB2 0.05 0.23 0.35 -0.04 1.87 2.46 2r5iH1 LYS 217 HB3 0.08 -0.08 0.18 -0.04 1.79 1.93 2r5iH1 LYS 217 HG2 0.04 0.00 -0.03 -0.04 1.46 1.43 2r5iH1 LYS 217 HG3 0.02 0.03 -0.56 -0.04 1.46 0.91 2r5iH1 LYS 217 HD2 0.01 0.05 -0.04 -0.04 1.69 1.67 2r5iH1 LYS 217 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2r5iH1 LYS 217 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2r5iH1 LYS 217 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2r5iH1 CYS 218 H -0.10 -0.10 -0.17 -0.55 8.50 7.58 2r5iH1 CYS 218 HA -0.63 0.15 0.50 -0.75 4.58 3.84 2r5iH1 CYS 218 HB2 -0.21 -0.07 0.02 -0.04 2.97 2.67 2r5iH1 CYS 218 HB3 -0.47 0.30 0.05 -0.04 2.97 2.81 2r5iH1 GLU 219 H -0.16 0.04 0.08 -0.55 8.60 8.02 2r5iH1 GLU 219 HA -0.43 0.24 1.16 -0.75 4.29 4.51 2r5iH1 GLU 219 HB2 -0.06 0.03 -0.04 -0.04 2.09 1.98 2r5iH1 GLU 219 HB3 -0.09 0.07 0.12 -0.04 1.99 2.05 2r5iH1 GLU 219 HG2 -0.07 -0.22 0.07 -0.04 2.34 2.09 2r5iH1 GLU 219 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 2r5iH1 VAL 220 H -0.28 0.18 -0.14 -0.55 8.24 7.45 2r5iH1 VAL 220 HA -0.48 0.24 0.67 -0.75 4.13 3.80 2r5iH1 VAL 220 HB -0.72 -0.00 -0.06 -0.04 2.12 1.30 2r5iH1 VAL 220 HG13 -0.79 -0.01 -0.26 -0.04 0.97 -0.13 2r5iH1 VAL 220 HG23 -0.48 0.02 -0.31 -0.04 0.95 0.14 2r5iH1 PRO 221 HA 0.10 0.08 0.04 -0.51 4.44 4.14 2r5iH1 PRO 221 HB2 0.01 -0.10 -0.09 -0.04 2.28 2.07 2r5iH1 PRO 221 HB3 -0.08 0.01 -0.26 -0.04 2.02 1.65 2r5iH1 PRO 221 HG2 0.30 0.05 -0.06 -0.04 2.03 2.28 2r5iH1 PRO 221 HG3 0.15 0.12 -0.11 -0.04 2.03 2.15 2r5iH1 PRO 221 HD2 -0.31 0.08 0.05 -0.04 3.68 3.46 2r5iH1 PRO 221 HD3 -0.06 0.21 0.05 -0.04 3.65 3.82 2r5iH1 LEU 222 H -0.12 0.58 0.34 -0.55 8.37 8.62 2r5iH1 LEU 222 HA -0.07 0.07 0.46 -0.75 4.35 4.06 2r5iH1 LEU 222 HB2 -0.25 0.14 0.33 -0.04 1.64 1.83 2r5iH1 LEU 222 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 2r5iH1 LEU 222 HG 0.02 0.02 0.06 -0.04 1.64 1.71 2r5iH1 LEU 222 HD13 -0.58 -0.01 0.16 -0.04 0.93 0.46 2r5iH1 LEU 222 HD23 0.02 -0.01 0.04 -0.04 0.89 0.91 2r5iH1 ASP 223 H -0.06 0.04 -0.27 -0.55 8.40 7.56 2r5iH1 ASP 223 HA 0.11 0.32 0.36 -0.75 4.63 4.68 2r5iH1 ASP 223 HB2 0.17 0.06 0.16 -0.04 2.71 3.06 2r5iH1 ASP 223 HB3 0.20 -0.01 0.23 -0.04 2.70 3.08 2r5iH1 ILE 224 H -0.06 0.41 -0.24 -0.55 8.25 7.80 2r5iH1 ILE 224 HA -0.01 0.20 0.80 -0.75 4.18 4.42 2r5iH1 ILE 224 HB -0.28 -0.05 -0.01 -0.04 1.89 1.51 2r5iH1 ILE 224 HG12 -0.19 -0.02 -0.15 -0.04 1.49 1.10 2r5iH1 ILE 224 HG13 -0.53 0.09 -0.52 -0.04 1.21 0.20 2r5iH1 ILE 224 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.58 2r5iH1 ILE 224 HD13 -0.68 -0.02 -0.12 -0.04 0.88 0.02 2r5iH1 CYS 225 H -0.06 0.23 -0.17 -0.55 8.50 7.95 2r5iH1 CYS 225 HA -0.16 -0.05 0.22 -0.75 4.58 3.84 2r5iH1 CYS 225 HB2 0.03 0.11 -0.27 -0.04 2.97 2.80 2r5iH1 CYS 225 HB3 0.01 0.24 0.14 -0.04 2.97 3.31 2r5iH1 GLN 226 H 0.03 0.13 -0.43 -0.55 8.47 7.65 2r5iH1 GLN 226 HA 0.08 0.21 0.77 -0.75 4.36 4.66 2r5iH1 GLN 226 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 2r5iH1 GLN 226 HB3 0.05 -0.02 0.22 -0.04 2.02 2.22 2r5iH1 GLN 226 HG2 0.04 -0.03 -0.14 -0.04 2.40 2.23 2r5iH1 GLN 226 HG3 0.03 -0.01 0.02 -0.04 2.39 2.38 2r5iH1 GLN 226 HE21 0.03 0.06 0.04 -0.04 6.97 7.06 2r5iH1 GLN 226 HE22 0.02 -0.05 0.03 -0.04 7.69 7.66 2r5iH1 SER 227 H 0.12 0.55 -0.26 -0.55 8.46 8.32 2r5iH1 SER 227 HA 0.07 0.23 0.90 -0.75 4.49 4.93 2r5iH1 SER 227 HB2 0.09 0.02 0.04 -0.04 3.95 4.06 2r5iH1 SER 227 HB3 0.07 0.02 0.14 -0.04 3.93 4.12 2r5iH1 ILE 228 H 0.06 0.24 0.17 -0.55 8.25 8.16 2r5iH1 ILE 228 HA 0.08 0.23 1.14 -0.75 4.18 4.87 2r5iH1 ILE 228 HB -0.10 -0.03 0.10 -0.04 1.89 1.81 2r5iH1 ILE 228 HG12 -0.03 -0.02 -0.18 -0.04 1.49 1.22 2r5iH1 ILE 228 HG13 -0.02 -0.02 -0.20 -0.04 1.21 0.93 2r5iH1 ILE 228 HG23 -0.59 0.00 -0.36 -0.04 0.93 -0.06 2r5iH1 ILE 228 HD13 -0.17 0.01 -0.10 -0.04 0.88 0.58 2r5iH1 CYS 229 H 0.22 0.62 0.32 -0.55 8.50 9.11 2r5iH1 CYS 229 HA 0.19 0.23 0.59 -0.75 4.58 4.82 2r5iH1 CYS 229 HB2 0.39 -0.11 0.28 -0.04 2.97 3.49 2r5iH1 CYS 229 HB3 0.23 -0.08 -0.23 -0.04 2.97 2.85 2r5iH1 LYS 230 H 0.28 0.73 0.28 -0.55 8.42 9.16 2r5iH1 LYS 230 HA 0.19 0.26 0.95 -0.75 4.32 4.96 2r5iH1 LYS 230 HB2 0.05 0.01 -0.12 -0.04 1.87 1.77 2r5iH1 LYS 230 HB3 0.03 -0.09 -0.13 -0.04 1.79 1.57 2r5iH1 LYS 230 HG2 -0.04 0.01 -0.36 -0.04 1.46 1.03 2r5iH1 LYS 230 HG3 -0.04 0.02 -0.51 -0.04 1.46 0.89 2r5iH1 LYS 230 HD2 -0.07 0.00 -0.12 -0.04 1.69 1.46 2r5iH1 LYS 230 HD3 -0.13 -0.06 -0.25 -0.04 1.68 1.20 2r5iH1 LYS 230 HE2 -0.04 -0.00 -0.26 -0.04 2.99 2.64 2r5iH1 LYS 230 HE3 -0.14 -0.00 -0.17 -0.04 2.99 2.63 2r5iH1 TYR 231 H 0.23 0.58 0.31 -0.55 8.29 8.85 2r5iH1 TYR 231 HA 0.24 0.14 0.80 -0.75 4.56 4.99 2r5iH1 TYR 231 HB2 0.15 -0.06 -0.14 -0.04 3.06 2.98 2r5iH1 TYR 231 HB3 0.11 0.02 0.08 -0.04 2.98 3.15 2r5iH1 TYR 231 HD2 0.15 -0.04 -0.00 -0.04 7.15 7.22 2r5iH1 TYR 231 HE2 0.20 -0.03 -0.01 -0.04 6.85 6.97 2r5iH1 PRO 232 HA -0.33 0.10 0.38 -0.51 4.44 4.08 2r5iH1 PRO 232 HB2 -1.58 -0.03 0.01 -0.04 2.28 0.64 2r5iH1 PRO 232 HB3 -0.67 0.06 -0.05 -0.04 2.02 1.31 2r5iH1 PRO 232 HG2 -0.04 0.05 -0.03 -0.04 2.03 1.97 2r5iH1 PRO 232 HG3 -0.00 0.05 -0.07 -0.04 2.03 1.97 2r5iH1 PRO 232 HD2 -0.91 0.10 0.15 -0.04 3.68 2.97 2r5iH1 PRO 232 HD3 0.15 0.18 0.20 -0.04 3.65 4.14 2r5iH1 ASP 233 H -0.26 0.87 0.42 -0.55 8.40 8.88 2r5iH1 ASP 233 HA -0.09 0.12 0.66 -0.75 4.63 4.57 2r5iH1 ASP 233 HB2 -0.11 0.06 -0.13 -0.04 2.71 2.50 2r5iH1 ASP 233 HB3 -0.12 0.01 0.11 -0.04 2.70 2.66 2r5iH1 TYR 234 H -0.03 0.46 0.09 -0.55 8.29 8.25 2r5iH1 TYR 234 HA -0.05 0.06 0.03 -0.75 4.56 3.84 2r5iH1 TYR 234 HB2 -0.01 0.00 0.06 -0.04 3.06 3.08 2r5iH1 TYR 234 HB3 -0.02 0.04 -0.02 -0.04 2.98 2.94 2r5iH1 TYR 234 HD2 -0.08 0.02 -0.00 -0.04 7.15 7.05 2r5iH1 TYR 234 HE2 -0.32 0.00 -0.05 -0.04 6.85 6.45 2r5iH1 LEU 235 H 0.09 0.06 -0.27 -0.55 8.37 7.70 2r5iH1 LEU 235 HA 0.06 0.12 0.36 -0.75 4.35 4.13 2r5iH1 LEU 235 HB2 0.04 -0.07 0.08 -0.04 1.64 1.65 2r5iH1 LEU 235 HB3 0.04 0.07 -0.01 -0.04 1.64 1.69 2r5iH1 LEU 235 HG 0.10 -0.06 0.02 -0.04 1.64 1.67 2r5iH1 LEU 235 HD13 0.07 0.02 -0.01 -0.04 0.93 0.96 2r5iH1 LEU 235 HD23 0.05 0.02 -0.02 -0.04 0.89 0.91 2r5iH1 GLN 236 H -0.00 0.05 -0.16 -0.55 8.47 7.80 2r5iH1 GLN 236 HA -0.01 0.06 0.34 -0.75 4.36 4.00 2r5iH1 GLN 236 HB2 -0.03 0.00 0.05 -0.04 2.15 2.13 2r5iH1 GLN 236 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 2r5iH1 GLN 236 HG2 -0.06 -0.02 -0.10 -0.04 2.40 2.18 2r5iH1 GLN 236 HG3 -0.05 0.04 -0.59 -0.04 2.39 1.75 2r5iH1 GLN 236 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 2r5iH1 GLN 236 HE22 -0.02 -0.02 -0.14 -0.04 7.69 7.46 2r5iH1 MET 237 H -0.03 0.47 -0.23 -0.55 8.47 8.13 2r5iH1 MET 237 HA -0.02 0.00 0.57 -0.75 4.52 4.32 2r5iH1 MET 237 HB2 -0.05 0.10 0.03 -0.04 2.15 2.19 2r5iH1 MET 237 HB3 -0.03 -0.00 -0.08 -0.04 2.03 1.88 2r5iH1 MET 237 HG2 -0.07 -0.04 0.01 -0.04 2.63 2.50 2r5iH1 MET 237 HG3 -0.10 0.05 0.01 -0.04 2.56 2.47 2r5iH1 MET 237 HE3 -0.30 0.04 -0.12 -0.04 2.10 1.67 2r5iH1 SER 238 H 0.03 0.47 -0.10 -0.55 8.46 8.31 2r5iH1 SER 238 HA 0.02 0.03 0.44 -0.75 4.49 4.23 2r5iH1 SER 238 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 2r5iH1 SER 238 HB3 0.02 -0.01 -0.05 -0.04 3.93 3.85 2r5iH1 ALA 239 H 0.01 0.31 -0.18 -0.55 8.40 7.99 2r5iH1 ALA 239 HA 0.01 0.07 0.50 -0.75 4.34 4.16 2r5iH1 ALA 239 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2r5iH1 ASP 240 H 0.01 0.31 -0.16 -0.55 8.40 8.01 2r5iH1 ASP 240 HA 0.02 0.01 0.40 -0.75 4.63 4.32 2r5iH1 ASP 240 HB2 0.02 0.06 0.22 -0.04 2.71 2.97 2r5iH1 ASP 240 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 2r5iH1 PRO 241 HA -0.00 0.18 0.29 -0.51 4.44 4.40 2r5iH1 PRO 241 HB2 -0.32 0.00 0.03 -0.04 2.28 1.96 2r5iH1 PRO 241 HB3 -0.08 0.06 0.16 -0.04 2.02 2.12 2r5iH1 PRO 241 HG2 -0.02 -0.16 0.16 -0.04 2.03 1.97 2r5iH1 PRO 241 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 2r5iH1 PRO 241 HD2 0.05 0.01 0.22 -0.04 3.68 3.91 2r5iH1 PRO 241 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2r5iH1 TYR 242 H 0.15 0.04 -0.08 -0.55 8.29 7.86 2r5iH1 TYR 242 HA 0.24 0.22 0.67 -0.75 4.56 4.94 2r5iH1 TYR 242 HB2 0.11 -0.07 0.09 -0.04 3.06 3.15 2r5iH1 TYR 242 HB3 0.20 -0.01 -0.00 -0.04 2.98 3.13 2r5iH1 TYR 242 HD2 0.11 -0.02 0.03 -0.04 7.15 7.23 2r5iH1 TYR 242 HE2 -0.10 0.02 0.00 -0.04 6.85 6.73 2r5iH1 GLY 243 H 0.18 0.14 -0.19 -0.55 8.43 8.01 2r5iH1 GLY 243 HA2 0.11 0.17 0.32 -0.51 4.01 4.10 2r5iH1 GLY 243 HA3 0.17 -0.02 0.67 -0.51 4.01 4.32 2r5iH1 ASP 244 H 0.19 0.08 -0.07 -0.55 8.40 8.06 2r5iH1 ASP 244 HA 0.17 0.20 0.70 -0.75 4.63 4.94 2r5iH1 ASP 244 HB2 0.14 0.01 -0.07 -0.04 2.71 2.75 2r5iH1 ASP 244 HB3 0.17 0.00 -0.07 -0.04 2.70 2.75 2r5iH1 SER 245 H 0.02 0.00 -0.19 -0.55 8.46 7.76 2r5iH1 SER 245 HA -0.11 0.21 0.30 -0.75 4.49 4.14 2r5iH1 SER 245 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 2r5iH1 SER 245 HB3 -0.07 -0.05 -0.04 -0.04 3.93 3.72 2r5iH1 MET 246 H -0.03 0.13 -0.12 -0.55 8.47 7.89 2r5iH1 MET 246 HA -0.22 0.31 0.29 -0.75 4.52 4.14 2r5iH1 MET 246 HB2 0.02 0.06 0.02 -0.04 2.15 2.20 2r5iH1 MET 246 HB3 -0.05 0.01 -0.19 -0.04 2.03 1.76 2r5iH1 MET 246 HG2 0.00 -0.06 -0.11 -0.04 2.63 2.41 2r5iH1 MET 246 HG3 0.04 0.02 0.06 -0.04 2.56 2.64 2r5iH1 MET 246 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.00 2r5iH1 PHE 247 H -0.21 0.83 0.32 -0.55 8.34 8.73 2r5iH1 PHE 247 HA 0.10 0.22 1.33 -0.75 4.62 5.51 2r5iH1 PHE 247 HB2 0.11 -0.06 0.30 -0.04 3.15 3.46 2r5iH1 PHE 247 HB3 0.10 0.18 0.10 -0.04 3.06 3.41 2r5iH1 PHE 247 HD2 0.13 0.07 -0.15 -0.04 7.28 7.29 2r5iH1 PHE 247 HE2 0.07 0.08 -0.22 -0.04 7.38 7.26 2r5iH1 PHE 247 HZ 0.07 0.10 -0.33 -0.04 7.32 7.12 2r5iH1 PHE 248 H 0.24 0.23 -0.17 -0.55 8.34 8.08 2r5iH1 PHE 248 HA 0.11 0.09 0.58 -0.75 4.62 4.64 2r5iH1 PHE 248 HB2 0.25 0.13 -0.31 -0.04 3.15 3.17 2r5iH1 PHE 248 HB3 0.18 -0.18 0.05 -0.04 3.06 3.07 2r5iH1 PHE 248 HD2 0.06 -0.03 -0.10 -0.04 7.28 7.17 2r5iH1 PHE 248 HE2 -0.12 0.00 -0.18 -0.04 7.38 7.04 2r5iH1 PHE 248 HZ -0.56 0.03 -0.13 -0.04 7.32 6.62 2r5iH1 CYS 249 H -0.42 0.27 0.15 -0.55 8.50 7.95 2r5iH1 CYS 249 HA -0.09 0.33 0.98 -0.75 4.58 5.05 2r5iH1 CYS 249 HB2 0.06 0.02 -0.05 -0.04 2.97 2.96 2r5iH1 CYS 249 HB3 -0.04 -0.02 0.02 -0.04 2.97 2.89 2r5iH1 LEU 250 H -0.10 0.51 0.30 -0.55 8.37 8.54 2r5iH1 LEU 250 HA -0.22 0.15 0.86 -0.75 4.35 4.38 2r5iH1 LEU 250 HB2 -0.22 -0.02 0.09 -0.04 1.64 1.46 2r5iH1 LEU 250 HB3 -0.18 0.01 -0.06 -0.04 1.64 1.36 2r5iH1 LEU 250 HG -0.25 0.05 0.03 -0.04 1.64 1.43 2r5iH1 LEU 250 HD13 -0.59 0.01 -0.10 -0.04 0.93 0.21 2r5iH1 LEU 250 HD23 -0.56 -0.00 -0.10 -0.04 0.89 0.19 2r5iH1 ARG 251 H -0.12 0.32 0.23 -0.55 8.46 8.33 2r5iH1 ARG 251 HA -0.01 0.35 1.06 -0.75 4.34 4.99 2r5iH1 ARG 251 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 2r5iH1 ARG 251 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 2r5iH1 ARG 251 HG2 -0.36 -0.02 -0.13 -0.04 1.67 1.12 2r5iH1 ARG 251 HG3 -0.18 0.03 0.05 -0.04 1.67 1.54 2r5iH1 ARG 251 HD2 -0.16 0.01 -0.06 -0.04 3.22 2.97 2r5iH1 ARG 251 HD3 -0.20 -0.01 -0.04 -0.04 3.22 2.92 2r5iH1 ARG 252 H 0.01 0.45 0.23 -0.55 8.46 8.59 2r5iH1 ARG 252 HA -0.02 0.08 0.59 -0.75 4.34 4.23 2r5iH1 ARG 252 HB2 -0.06 0.13 0.03 -0.04 1.90 1.96 2r5iH1 ARG 252 HB3 -0.06 -0.06 0.09 -0.04 1.80 1.72 2r5iH1 ARG 252 HG2 -0.02 -0.06 -0.06 -0.04 1.67 1.49 2r5iH1 ARG 252 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 2r5iH1 ARG 252 HD2 -0.04 0.20 0.00 -0.04 3.22 3.33 2r5iH1 ARG 252 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 2r5iH1 GLU 253 H 0.02 0.22 0.21 -0.55 8.60 8.50 2r5iH1 GLU 253 HA 0.06 0.29 0.89 -0.75 4.29 4.77 2r5iH1 GLU 253 HB2 0.07 0.03 0.15 -0.04 2.09 2.30 2r5iH1 GLU 253 HB3 0.11 -0.06 0.09 -0.04 1.99 2.08 2r5iH1 GLU 253 HG2 0.06 -0.08 0.05 -0.04 2.34 2.33 2r5iH1 GLU 253 HG3 0.05 0.03 -0.12 -0.04 2.34 2.26 2r5iH1 GLN 254 H 0.06 0.56 0.32 -0.55 8.47 8.86 2r5iH1 GLN 254 HA 0.04 0.05 0.51 -0.75 4.36 4.20 2r5iH1 GLN 254 HB2 0.05 -0.01 0.13 -0.04 2.15 2.29 2r5iH1 GLN 254 HB3 0.04 0.17 0.03 -0.04 2.02 2.21 2r5iH1 GLN 254 HG2 0.05 0.02 -0.17 -0.04 2.40 2.26 2r5iH1 GLN 254 HG3 0.07 -0.09 -0.15 -0.04 2.39 2.17 2r5iH1 GLN 254 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2r5iH1 GLN 254 HE22 0.03 0.05 -0.05 -0.04 7.69 7.67 2r5iH1 LEU 255 H 0.06 0.39 0.29 -0.55 8.37 8.56 2r5iH1 LEU 255 HA 0.05 0.08 0.63 -0.75 4.35 4.35 2r5iH1 LEU 255 HB2 -0.07 0.00 0.13 -0.04 1.64 1.66 2r5iH1 LEU 255 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 2r5iH1 LEU 255 HG -0.02 -0.03 -0.13 -0.04 1.64 1.41 2r5iH1 LEU 255 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 2r5iH1 LEU 255 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.59 2r5iH1 PHE 256 H -0.32 0.97 0.44 -0.55 8.34 8.88 2r5iH1 PHE 256 HA -0.02 0.11 0.39 -0.75 4.62 4.34 2r5iH1 PHE 256 HB2 -0.02 -0.03 0.12 -0.04 3.15 3.18 2r5iH1 PHE 256 HB3 -0.01 0.01 -0.07 -0.04 3.06 2.94 2r5iH1 PHE 256 HD2 -0.02 -0.02 -0.33 -0.04 7.28 6.87 2r5iH1 PHE 256 HE2 -0.05 0.03 -0.28 -0.04 7.38 7.03 2r5iH1 PHE 256 HZ -0.04 -0.01 -0.13 -0.04 7.32 7.10 2r5iH1 ALA 257 H 0.22 0.13 0.08 -0.55 8.40 8.29 2r5iH1 ALA 257 HA -0.13 0.18 0.39 -0.75 4.34 4.03 2r5iH1 ALA 257 HB3 0.13 0.00 0.06 -0.04 1.41 1.56 2r5iH1 ARG 258 H -0.33 0.51 0.28 -0.55 8.46 8.37 2r5iH1 ARG 258 HA 0.08 0.00 0.43 -0.75 4.34 4.11 2r5iH1 ARG 258 HB2 -0.32 0.06 0.02 -0.04 1.90 1.61 2r5iH1 ARG 258 HB3 -0.15 0.02 0.19 -0.04 1.80 1.82 2r5iH1 ARG 258 HG2 0.07 -0.01 0.00 -0.04 1.67 1.69 2r5iH1 ARG 258 HG3 -0.06 -0.05 -0.20 -0.04 1.67 1.32 2r5iH1 ARG 258 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.11 2r5iH1 ARG 258 HD3 0.22 0.01 -0.00 -0.04 3.22 3.40 2r5iH1 HIS 259 H -0.26 0.17 0.21 -0.55 8.41 7.98 2r5iH1 HIS 259 HA -0.43 0.22 0.86 -0.75 4.63 4.52 2r5iH1 HIS 259 HB2 -1.03 -0.02 0.08 -0.04 3.26 2.25 2r5iH1 HIS 259 HB3 -0.89 -0.02 0.03 -0.04 3.20 2.27 2r5iH1 HIS 259 HD2 -0.11 -0.07 0.06 -0.04 6.97 6.81 2r5iH1 HIS 259 HE1 -0.00 -0.00 -0.05 -0.04 7.75 7.65 2r5iH1 PHE 260 H -0.30 0.10 0.15 -0.55 8.34 7.74 2r5iH1 PHE 260 HA -0.25 0.17 0.80 -0.75 4.62 4.59 2r5iH1 PHE 260 HB2 -0.07 -0.19 0.03 -0.04 3.15 2.88 2r5iH1 PHE 260 HB3 -0.05 0.10 -0.10 -0.04 3.06 2.97 2r5iH1 PHE 260 HD2 -0.15 0.06 -0.58 -0.04 7.28 6.57 2r5iH1 PHE 260 HE2 -0.10 0.08 -0.13 -0.04 7.38 7.19 2r5iH1 PHE 260 HZ -0.07 0.01 -0.04 -0.04 7.32 7.18 2r5iH1 TRP 261 H 0.23 0.44 0.15 -0.55 7.97 8.25 2r5iH1 TRP 261 HA 0.19 0.19 1.13 -0.75 4.62 5.39 2r5iH1 TRP 261 HB2 0.21 0.17 0.07 -0.04 3.23 3.63 2r5iH1 TRP 261 HB3 0.16 -0.00 0.17 -0.04 3.23 3.51 2r5iH1 TRP 261 HD1 0.11 0.00 -0.14 -0.04 7.22 7.15 2r5iH1 TRP 261 HE1 -0.03 -0.03 -0.09 -0.04 10.20 10.00 2r5iH1 TRP 261 HE3 0.22 0.14 -0.12 -0.04 7.59 7.79 2r5iH1 TRP 261 HZ2 -0.25 -0.00 -0.05 -0.04 7.44 7.09 2r5iH1 TRP 261 HZ3 -0.24 0.04 -0.10 -0.04 7.13 6.78 2r5iH1 TRP 261 HH2 -0.23 0.06 -0.02 -0.04 7.19 6.96 2r5iH1 ASN 262 H 0.34 0.13 0.31 -0.55 8.53 8.77 2r5iH1 ASN 262 HA 0.04 0.23 0.76 -0.75 4.76 5.04 2r5iH1 ASN 262 HB2 0.14 -0.17 0.19 -0.04 2.88 3.00 2r5iH1 ASN 262 HB3 0.03 0.03 -0.21 -0.04 2.79 2.60 2r5iH1 ASN 262 HD21 0.04 0.13 -0.01 -0.04 7.03 7.15 2r5iH1 ASN 262 HD22 0.06 -0.08 -0.05 -0.04 7.74 7.63 2r5iH1 ARG 263 H -0.06 0.21 0.20 -0.55 8.46 8.26 2r5iH1 ARG 263 HA 0.04 0.30 1.17 -0.75 4.34 5.09 2r5iH1 ARG 263 HB2 -0.02 -0.08 0.10 -0.04 1.90 1.85 2r5iH1 ARG 263 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 2r5iH1 ARG 263 HG2 0.07 0.06 -0.19 -0.04 1.67 1.58 2r5iH1 ARG 263 HG3 0.03 -0.05 -0.07 -0.04 1.67 1.54 2r5iH1 ARG 263 HD2 -0.01 -0.00 0.10 -0.04 3.22 3.27 2r5iH1 ARG 263 HD3 0.11 0.12 -0.02 -0.04 3.22 3.39 2r5iH1 ALA 264 H -0.02 0.14 0.02 -0.55 8.40 8.00 2r5iH1 ALA 264 HA -0.02 0.00 0.38 -0.75 4.34 3.94 2r5iH1 ALA 264 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 2r5iH1 GLY 265 H -0.03 0.18 0.22 -0.55 8.43 8.26 2r5iH1 GLY 265 HA2 -0.03 0.01 0.21 -0.51 4.01 3.69 2r5iH1 GLY 265 HA3 -0.03 0.17 0.72 -0.51 4.01 4.36 2r5iH1 THR 266 H -0.02 0.15 0.13 -0.55 8.28 7.99 2r5iH1 THR 266 HA -0.02 0.12 0.57 -0.75 4.39 4.30 2r5iH1 THR 266 HB -0.01 0.05 -0.00 -0.04 4.32 4.32 2r5iH1 THR 266 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 2r5iH1 MET 267 H -0.02 0.13 0.07 -0.55 8.47 8.10 2r5iH1 MET 267 HA -0.03 0.01 0.38 -0.75 4.52 4.12 2r5iH1 MET 267 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 2r5iH1 MET 267 HB3 -0.03 0.08 -0.05 -0.04 2.03 1.99 2r5iH1 MET 267 HG2 -0.04 0.00 0.02 -0.04 2.63 2.57 2r5iH1 MET 267 HG3 -0.05 0.13 -0.03 -0.04 2.56 2.57 2r5iH1 MET 267 HE3 -0.06 0.04 -0.25 -0.04 2.10 1.78 2r5iH1 GLY 268 H -0.02 0.12 0.16 -0.55 8.43 8.14 2r5iH1 GLY 268 HA2 -0.01 0.10 0.41 -0.51 4.01 4.00 2r5iH1 GLY 268 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2r5iH1 ASP 269 H -0.01 0.06 -0.07 -0.55 8.40 7.84 2r5iH1 ASP 269 HA -0.00 0.11 0.72 -0.75 4.63 4.70 2r5iH1 ASP 269 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.73 2r5iH1 ASP 269 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.65 2r5iH1 THR 270 H 0.01 0.16 0.05 -0.55 8.28 7.94 2r5iH1 THR 270 HA 0.01 0.05 0.26 -0.75 4.39 3.96 2r5iH1 THR 270 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 2r5iH1 THR 270 HG23 0.04 0.03 -0.11 -0.04 1.22 1.13 2r5iH1 VAL 271 H 0.02 0.12 0.15 -0.55 8.24 7.98 2r5iH1 VAL 271 HA 0.04 0.07 0.41 -0.75 4.13 3.90 2r5iH1 VAL 271 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 2r5iH1 VAL 271 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 2r5iH1 VAL 271 HG23 -0.03 0.00 0.07 -0.04 0.95 0.95 2r5iH1 PRO 272 HA 0.05 0.00 0.39 -0.51 4.44 4.38 2r5iH1 PRO 272 HB2 0.06 -0.03 0.05 -0.04 2.28 2.32 2r5iH1 PRO 272 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 2r5iH1 PRO 272 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2r5iH1 PRO 272 HG3 0.03 0.08 0.12 -0.04 2.03 2.22 2r5iH1 PRO 272 HD2 0.07 0.06 0.17 -0.04 3.68 3.94 2r5iH1 PRO 272 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 2r5iH1 GLN 273 H 0.01 0.13 0.20 -0.55 8.47 8.27 2r5iH1 GLN 273 HA -0.30 0.16 0.44 -0.75 4.36 3.91 2r5iH1 GLN 273 HB2 -0.06 -0.06 0.17 -0.04 2.15 2.16 2r5iH1 GLN 273 HB3 -0.15 0.03 0.00 -0.04 2.02 1.86 2r5iH1 GLN 273 HG2 -0.02 0.07 0.07 -0.04 2.40 2.49 2r5iH1 GLN 273 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.34 2r5iH1 GLN 273 HE21 -0.34 -0.03 0.06 -0.04 6.97 6.62 2r5iH1 GLN 273 HE22 -0.65 0.03 0.17 -0.04 7.69 7.20 2r5iH1 SER 274 H -0.02 0.02 -0.23 -0.55 8.46 7.68 2r5iH1 SER 274 HA -0.07 0.20 0.70 -0.75 4.49 4.57 2r5iH1 SER 274 HB2 -0.01 0.03 0.16 -0.04 3.95 4.08 2r5iH1 SER 274 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 2r5iH1 LEU 275 H 0.05 0.29 -0.59 -0.55 8.37 7.57 2r5iH1 LEU 275 HA 0.07 0.16 0.74 -0.75 4.35 4.56 2r5iH1 LEU 275 HB2 0.21 0.23 0.03 -0.04 1.64 2.07 2r5iH1 LEU 275 HB3 0.12 -0.03 0.09 -0.04 1.64 1.78 2r5iH1 LEU 275 HG 0.06 -0.14 -0.22 -0.04 1.64 1.30 2r5iH1 LEU 275 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 2r5iH1 LEU 275 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 2r5iH1 TYR 276 H -0.03 0.35 -0.07 -0.55 8.29 7.99 2r5iH1 TYR 276 HA 0.01 0.10 0.53 -0.75 4.56 4.45 2r5iH1 TYR 276 HB2 0.02 0.00 0.04 -0.04 3.06 3.08 2r5iH1 TYR 276 HB3 0.02 0.06 -0.23 -0.04 2.98 2.80 2r5iH1 TYR 276 HD2 0.01 0.04 -0.40 -0.04 7.15 6.76 2r5iH1 TYR 276 HE2 0.01 0.11 -0.23 -0.04 6.85 6.70 2r5iH1 ILE 277 H 0.18 0.17 0.13 -0.55 8.25 8.18 2r5iH1 ILE 277 HA -0.07 0.13 0.87 -0.75 4.18 4.36 2r5iH1 ILE 277 HB 0.06 -0.01 0.11 -0.04 1.89 2.00 2r5iH1 ILE 277 HG12 -0.02 0.08 -0.12 -0.04 1.49 1.40 2r5iH1 ILE 277 HG13 0.03 -0.07 -0.17 -0.04 1.21 0.96 2r5iH1 ILE 277 HG23 0.01 0.04 -0.02 -0.04 0.93 0.93 2r5iH1 ILE 277 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 2r5iH1 LYS 278 H -0.04 0.07 0.15 -0.55 8.42 8.04 2r5iH1 LYS 278 HA 0.20 0.11 0.49 -0.75 4.32 4.37 2r5iH1 LYS 278 HB2 0.01 -0.11 0.15 -0.04 1.87 1.88 2r5iH1 LYS 278 HB3 0.05 0.14 0.17 -0.04 1.79 2.11 2r5iH1 LYS 278 HG2 0.13 0.13 0.10 -0.04 1.46 1.79 2r5iH1 LYS 278 HG3 -0.10 -0.06 0.11 -0.04 1.46 1.36 2r5iH1 LYS 278 HD2 -0.02 -0.08 0.07 -0.04 1.69 1.62 2r5iH1 LYS 278 HD3 0.03 0.02 0.10 -0.04 1.68 1.79 2r5iH1 LYS 278 HE2 -0.03 -0.06 0.05 -0.04 2.99 2.92 2r5iH1 LYS 278 HE3 0.02 -0.07 0.04 -0.04 2.99 2.94 2r5iH1 GLY 279 H 0.09 0.24 0.23 -0.55 8.43 8.45 2r5iH1 GLY 279 HA2 0.04 0.16 0.86 -0.51 4.01 4.56 2r5iH1 GLY 279 HA3 0.05 0.01 0.21 -0.51 4.01 3.77 2r5iH1 THR 280 H 0.03 0.22 0.06 -0.55 8.28 8.04 2r5iH1 THR 280 HA 0.02 0.18 0.76 -0.75 4.39 4.59 2r5iH1 THR 280 HB 0.02 -0.01 0.04 -0.04 4.32 4.32 2r5iH1 THR 280 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 2r5iH1 GLY 281 H 0.02 0.18 0.12 -0.55 8.43 8.20 2r5iH1 GLY 281 HA2 0.01 0.09 0.32 -0.51 4.01 3.93 2r5iH1 GLY 281 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2r5iH1 MET 282 H 0.01 0.15 0.17 -0.55 8.47 8.26 2r5iH1 MET 282 HA 0.01 0.10 0.46 -0.75 4.52 4.34 2r5iH1 MET 282 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 2r5iH1 MET 282 HB3 0.01 -0.03 0.17 -0.04 2.03 2.14 2r5iH1 MET 282 HG2 0.01 -0.05 0.04 -0.04 2.63 2.60 2r5iH1 MET 282 HG3 0.01 0.10 -0.34 -0.04 2.56 2.29 2r5iH1 MET 282 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2r5iH1 ARG 283 H 0.02 0.17 -0.56 -0.55 8.46 7.53 2r5iH1 ARG 283 HA 0.02 0.18 0.47 -0.75 4.34 4.25 2r5iH1 ARG 283 HB2 0.02 0.03 0.05 -0.04 1.90 1.97 2r5iH1 ARG 283 HB3 0.03 -0.07 0.05 -0.04 1.80 1.77 2r5iH1 ARG 283 HG2 0.02 0.05 0.00 -0.04 1.67 1.70 2r5iH1 ARG 283 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.57 2r5iH1 ARG 283 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 2r5iH1 ARG 283 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 2r5iH1 ALA 284 H 0.03 0.66 -0.53 -0.55 8.40 8.01 2r5iH1 ALA 284 HA 0.06 -0.01 0.38 -0.75 4.34 4.01 2r5iH1 ALA 284 HB3 0.03 -0.06 -0.03 -0.04 1.41 1.31 2r5iH1 SER 285 H 0.03 0.20 -0.29 -0.55 8.46 7.85 2r5iH1 SER 285 HA 0.09 0.20 0.72 -0.75 4.49 4.75 2r5iH1 SER 285 HB2 0.04 -0.04 -0.15 -0.04 3.95 3.76 2r5iH1 SER 285 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 2r5iH1 PRO 286 HA -0.14 -0.01 0.26 -0.51 4.44 4.04 2r5iH1 PRO 286 HB2 -0.17 0.11 -0.01 -0.04 2.28 2.17 2r5iH1 PRO 286 HB3 -0.50 0.01 0.04 -0.04 2.02 1.54 2r5iH1 PRO 286 HG2 -0.05 0.00 0.04 -0.04 2.03 1.98 2r5iH1 PRO 286 HG3 -0.10 0.06 0.03 -0.04 2.03 1.98 2r5iH1 PRO 286 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 2r5iH1 PRO 286 HD3 -0.27 0.14 0.05 -0.04 3.65 3.52 2r5iH1 GLY 287 H -0.05 0.05 0.07 -0.55 8.43 7.94 2r5iH1 GLY 287 HA2 -0.03 0.23 0.91 -0.51 4.01 4.61 2r5iH1 GLY 287 HA3 -0.03 -0.06 0.41 -0.51 4.01 3.83 2r5iH1 SER 288 H -0.05 0.08 0.12 -0.55 8.46 8.07 2r5iH1 SER 288 HA -0.10 0.04 0.40 -0.75 4.49 4.08 2r5iH1 SER 288 HB2 -0.06 0.08 0.14 -0.04 3.95 4.07 2r5iH1 SER 288 HB3 -0.10 -0.08 0.10 -0.04 3.93 3.81 2r5iH1 CYS 289 H -0.16 0.14 0.13 -0.55 8.50 8.06 2r5iH1 CYS 289 HA -0.66 0.20 0.86 -0.75 4.58 4.23 2r5iH1 CYS 289 HB2 -0.08 -0.00 0.08 -0.04 2.97 2.93 2r5iH1 CYS 289 HB3 -0.01 -0.02 0.21 -0.04 2.97 3.11 2r5iH1 VAL 290 H -0.30 0.08 -0.08 -0.55 8.24 7.38 2r5iH1 VAL 290 HA -0.09 0.24 0.96 -0.75 4.13 4.49 2r5iH1 VAL 290 HB -0.07 -0.05 0.21 -0.04 2.12 2.16 2r5iH1 VAL 290 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 2r5iH1 VAL 290 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.80 2r5iH1 TYR 291 H 0.19 0.20 -0.00 -0.55 8.29 8.13 2r5iH1 TYR 291 HA 0.09 0.32 1.03 -0.75 4.56 5.25 2r5iH1 TYR 291 HB2 -0.03 -0.03 -0.01 -0.04 3.06 2.94 2r5iH1 TYR 291 HB3 0.02 0.04 0.03 -0.04 2.98 3.02 2r5iH1 TYR 291 HD2 0.03 0.03 -0.15 -0.04 7.15 7.02 2r5iH1 TYR 291 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 2r5iH1 SER 292 H 0.27 0.48 0.19 -0.55 8.46 8.84 2r5iH1 SER 292 HA 0.07 0.11 0.46 -0.75 4.49 4.38 2r5iH1 SER 292 HB2 0.19 0.06 0.06 -0.04 3.95 4.22 2r5iH1 SER 292 HB3 0.15 0.06 -0.11 -0.04 3.93 3.99 2r5iH1 PRO 293 HA -0.09 0.09 0.84 -0.51 4.44 4.76 2r5iH1 PRO 293 HB2 -0.08 0.05 -0.04 -0.04 2.28 2.18 2r5iH1 PRO 293 HB3 -0.20 -0.05 0.03 -0.04 2.02 1.76 2r5iH1 PRO 293 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.88 2r5iH1 PRO 293 HG3 -0.17 0.01 0.01 -0.04 2.03 1.84 2r5iH1 PRO 293 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 2r5iH1 PRO 293 HD3 -0.08 0.11 0.08 -0.04 3.65 3.72 2r5iH1 SER 294 H -0.43 0.27 0.24 -0.55 8.46 7.99 2r5iH1 SER 294 HA 0.01 0.12 0.63 -0.75 4.49 4.49 2r5iH1 SER 294 HB2 0.05 0.09 0.12 -0.04 3.95 4.16 2r5iH1 SER 294 HB3 -0.40 -0.02 0.12 -0.04 3.93 3.59 2r5iH1 PRO 295 HA -0.25 0.11 0.54 -0.51 4.44 4.33 2r5iH1 PRO 295 HB2 -0.11 -0.09 0.09 -0.04 2.28 2.12 2r5iH1 PRO 295 HB3 -0.21 0.05 0.17 -0.04 2.02 1.98 2r5iH1 PRO 295 HG2 0.07 0.05 -0.13 -0.04 2.03 1.98 2r5iH1 PRO 295 HG3 -0.16 -0.02 0.01 -0.04 2.03 1.82 2r5iH1 PRO 295 HD2 -0.04 0.02 0.17 -0.04 3.68 3.79 2r5iH1 PRO 295 HD3 -0.77 0.27 0.15 -0.04 3.65 3.26 2r5iH1 SER 296 H -0.27 0.06 0.11 -0.55 8.46 7.81 2r5iH1 SER 296 HA -0.11 0.44 0.42 -0.75 4.49 4.48 2r5iH1 SER 296 HB2 -0.23 0.09 0.27 -0.04 3.95 4.03 2r5iH1 SER 296 HB3 -0.88 -0.06 -0.14 -0.04 3.93 2.82 2r5iH1 GLY 297 H 0.01 0.46 0.04 -0.55 8.43 8.39 2r5iH1 GLY 297 HA2 0.06 -0.00 0.73 -0.51 4.01 4.29 2r5iH1 GLY 297 HA3 0.08 0.08 0.33 -0.51 4.01 3.98 2r5iH1 SER 298 H 0.16 0.07 -0.09 -0.55 8.46 8.05 2r5iH1 SER 298 HA 0.32 0.13 0.14 -0.75 4.49 4.34 2r5iH1 SER 298 HB2 0.22 0.02 0.01 -0.04 3.95 4.16 2r5iH1 SER 298 HB3 0.09 -0.02 0.16 -0.04 3.93 4.12 2r5iH1 ILE 299 H 0.06 0.07 0.08 -0.55 8.25 7.91 2r5iH1 ILE 299 HA 0.05 0.10 0.38 -0.75 4.18 3.96 2r5iH1 ILE 299 HB 0.02 -0.03 0.03 -0.04 1.89 1.87 2r5iH1 ILE 299 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2r5iH1 ILE 299 HG13 0.02 -0.06 0.04 -0.04 1.21 1.17 2r5iH1 ILE 299 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.63 2r5iH1 ILE 299 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 2r5iH1 VAL 300 H 0.04 0.19 0.13 -0.55 8.24 8.05 2r5iH1 VAL 300 HA 0.04 0.20 0.94 -0.75 4.13 4.56 2r5iH1 VAL 300 HB 0.05 0.07 -0.07 -0.04 2.12 2.13 2r5iH1 VAL 300 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 2r5iH1 VAL 300 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 2r5iH1 THR 301 H 0.02 0.25 0.07 -0.55 8.28 8.07 2r5iH1 THR 301 HA 0.01 0.23 0.89 -0.75 4.39 4.77 2r5iH1 THR 301 HB 0.01 0.09 -0.06 -0.04 4.32 4.32 2r5iH1 THR 301 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2r5iH1 SER 302 H 0.01 0.21 0.13 -0.55 8.46 8.26 2r5iH1 SER 302 HA 0.01 0.12 0.35 -0.75 4.49 4.21 2r5iH1 SER 302 HB2 0.00 0.08 0.12 -0.04 3.95 4.11 2r5iH1 SER 302 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2r5iH1 ASP 303 H 0.00 -0.01 -0.39 -0.55 8.40 7.45 2r5iH1 ASP 303 HA -0.00 0.16 0.42 -0.75 4.63 4.45 2r5iH1 ASP 303 HB2 -0.00 -0.05 -0.08 -0.04 2.71 2.54 2r5iH1 ASP 303 HB3 -0.00 0.06 -0.08 -0.04 2.70 2.63 2r5iH1 SER 304 H -0.00 0.19 -0.33 -0.55 8.46 7.77 2r5iH1 SER 304 HA -0.02 0.25 0.79 -0.75 4.49 4.76 2r5iH1 SER 304 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 2r5iH1 SER 304 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.81 2r5iH1 GLN 305 H -0.02 0.33 -0.50 -0.55 8.47 7.74 2r5iH1 GLN 305 HA -0.05 -0.06 0.39 -0.75 4.36 3.89 2r5iH1 GLN 305 HB2 -0.00 0.03 0.10 -0.04 2.15 2.23 2r5iH1 GLN 305 HB3 -0.01 0.12 0.00 -0.04 2.02 2.09 2r5iH1 GLN 305 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 2r5iH1 GLN 305 HG3 0.04 0.04 -0.10 -0.04 2.39 2.33 2r5iH1 GLN 305 HE21 0.02 -0.05 -0.09 -0.04 6.97 6.81 2r5iH1 GLN 305 HE22 0.00 0.03 -0.13 -0.04 7.69 7.55 2r5iH1 LEU 306 H -0.26 -0.01 0.16 -0.55 8.37 7.71 2r5iH1 LEU 306 HA -0.09 0.20 0.68 -0.75 4.35 4.39 2r5iH1 LEU 306 HB2 -0.45 -0.00 0.10 -0.04 1.64 1.24 2r5iH1 LEU 306 HB3 -1.19 -0.04 -0.01 -0.04 1.64 0.36 2r5iH1 LEU 306 HG -0.20 0.01 -0.05 -0.04 1.64 1.36 2r5iH1 LEU 306 HD13 -0.10 0.03 -0.10 -0.04 0.93 0.72 2r5iH1 LEU 306 HD23 -0.28 -0.03 -0.26 -0.04 0.89 0.28 2r5iH1 PHE 307 H -0.31 -0.07 0.05 -0.55 8.34 7.46 2r5iH1 PHE 307 HA 0.23 0.10 0.50 -0.75 4.62 4.71 2r5iH1 PHE 307 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.08 2r5iH1 PHE 307 HB3 0.01 0.13 0.16 -0.04 3.06 3.32 2r5iH1 PHE 307 HD2 0.09 0.02 -0.03 -0.04 7.28 7.32 2r5iH1 PHE 307 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.36 2r5iH1 PHE 307 HZ 0.10 0.19 0.02 -0.04 7.32 7.59 2r5iH1 ASN 308 H 0.15 0.48 0.22 -0.55 8.53 8.83 2r5iH1 ASN 308 HA -0.05 -0.02 0.27 -0.75 4.76 4.21 2r5iH1 ASN 308 HB2 0.03 0.18 -0.18 -0.04 2.88 2.87 2r5iH1 ASN 308 HB3 -0.03 0.01 0.25 -0.04 2.79 2.98 2r5iH1 ASN 308 HD21 -0.03 0.36 0.15 -0.04 7.03 7.47 2r5iH1 ASN 308 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2r5iH1 LYS 309 H -0.20 0.10 -0.33 -0.55 8.42 7.44 2r5iH1 LYS 309 HA -0.25 0.14 0.66 -0.75 4.32 4.11 2r5iH1 LYS 309 HB2 -0.57 0.01 -0.09 -0.04 1.87 1.17 2r5iH1 LYS 309 HB3 -0.36 0.05 0.00 -0.04 1.79 1.44 2r5iH1 LYS 309 HG2 -0.11 -0.01 -0.15 -0.04 1.46 1.15 2r5iH1 LYS 309 HG3 -0.08 0.11 -0.64 -0.04 1.46 0.80 2r5iH1 LYS 309 HD2 -0.03 -0.01 -0.13 -0.04 1.69 1.49 2r5iH1 LYS 309 HD3 0.01 0.13 -0.17 -0.04 1.68 1.61 2r5iH1 LYS 309 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.84 2r5iH1 LYS 309 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.83 2r5iH1 PRO 310 HA -0.70 0.25 0.98 -0.51 4.44 4.47 2r5iH1 PRO 310 HB2 -1.29 0.02 -0.12 -0.04 2.28 0.85 2r5iH1 PRO 310 HB3 -0.52 -0.05 -0.02 -0.04 2.02 1.39 2r5iH1 PRO 310 HG2 -0.35 0.04 0.12 -0.04 2.03 1.81 2r5iH1 PRO 310 HG3 -0.15 0.01 0.02 -0.04 2.03 1.87 2r5iH1 PRO 310 HD2 -0.26 0.13 0.22 -0.04 3.68 3.72 2r5iH1 PRO 310 HD3 -0.25 0.10 0.02 -0.04 3.65 3.48 2r5iH1 TYR 311 H -0.39 0.60 0.35 -0.55 8.29 8.30 2r5iH1 TYR 311 HA -0.35 0.21 0.92 -0.75 4.56 4.58 2r5iH1 TYR 311 HB2 -0.05 -0.08 -0.03 -0.04 3.06 2.85 2r5iH1 TYR 311 HB3 0.15 0.03 0.02 -0.04 2.98 3.13 2r5iH1 TYR 311 HD2 -0.06 0.00 -0.04 -0.04 7.15 7.01 2r5iH1 TYR 311 HE2 0.02 -0.07 -0.01 -0.04 6.85 6.76 2r5iH1 TRP 312 H 0.04 0.22 0.11 -0.55 7.97 7.79 2r5iH1 TRP 312 HA 0.01 0.05 0.74 -0.75 4.62 4.67 2r5iH1 TRP 312 HB2 0.06 -0.05 0.08 -0.04 3.23 3.27 2r5iH1 TRP 312 HB3 0.08 0.20 0.02 -0.04 3.23 3.49 2r5iH1 TRP 312 HD1 0.00 -0.01 0.04 -0.04 7.22 7.21 2r5iH1 TRP 312 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.10 2r5iH1 TRP 312 HE3 0.07 0.16 0.02 -0.04 7.59 7.80 2r5iH1 TRP 312 HZ2 -0.03 0.01 -0.19 -0.04 7.44 7.20 2r5iH1 TRP 312 HZ3 0.06 -0.05 -0.16 -0.04 7.13 6.94 2r5iH1 TRP 312 HH2 0.07 0.09 -0.30 -0.04 7.19 7.00 2r5iH1 LEU 313 H 0.11 0.19 -0.10 -0.55 8.37 8.02 2r5iH1 LEU 313 HA 0.38 0.10 0.78 -0.75 4.35 4.85 2r5iH1 LEU 313 HB2 0.11 0.00 -0.14 -0.04 1.64 1.57 2r5iH1 LEU 313 HB3 0.15 -0.03 -0.06 -0.04 1.64 1.67 2r5iH1 LEU 313 HG 0.01 0.14 0.03 -0.04 1.64 1.78 2r5iH1 LEU 313 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 2r5iH1 LEU 313 HD23 -0.24 -0.05 -0.22 -0.04 0.89 0.35 2r5iH1 HIS 314 H 0.86 0.13 0.13 -0.55 8.41 8.99 2r5iH1 HIS 314 HA 0.10 0.15 0.64 -0.75 4.63 4.77 2r5iH1 HIS 314 HB2 0.08 -0.00 0.06 -0.04 3.26 3.36 2r5iH1 HIS 314 HB3 0.12 0.03 0.02 -0.04 3.20 3.32 2r5iH1 HIS 314 HD2 0.07 -0.01 0.00 -0.04 6.97 6.98 2r5iH1 HIS 314 HE1 0.13 -0.00 0.09 -0.04 7.75 7.92 2r5iH1 LYS 315 H -0.67 0.15 0.04 -0.55 8.42 7.39 2r5iH1 LYS 315 HA -0.07 0.08 0.70 -0.75 4.32 4.27 2r5iH1 LYS 315 HB2 -0.28 -0.07 0.09 -0.04 1.87 1.57 2r5iH1 LYS 315 HB3 -0.07 0.09 0.06 -0.04 1.79 1.82 2r5iH1 LYS 315 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.45 2r5iH1 LYS 315 HG3 -0.04 0.30 -0.55 -0.04 1.46 1.13 2r5iH1 LYS 315 HD2 0.04 -0.05 -0.07 -0.04 1.69 1.56 2r5iH1 LYS 315 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2r5iH1 LYS 315 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 2r5iH1 LYS 315 HE3 0.07 0.05 -0.02 -0.04 2.99 3.05 2r5iH1 ALA 316 H -0.01 0.06 0.04 -0.55 8.40 7.94 2r5iH1 ALA 316 HA 0.09 0.13 0.47 -0.75 4.34 4.29 2r5iH1 ALA 316 HB3 0.09 -0.04 0.12 -0.04 1.41 1.55 2r5iH1 GLN 317 H 0.13 0.05 0.17 -0.55 8.47 8.27 2r5iH1 GLN 317 HA 0.03 0.15 0.51 -0.75 4.36 4.29 2r5iH1 GLN 317 HB2 0.03 0.01 0.04 -0.04 2.15 2.18 2r5iH1 GLN 317 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 2r5iH1 GLN 317 HG2 0.09 -0.05 -0.00 -0.04 2.40 2.39 2r5iH1 GLN 317 HG3 0.11 -0.21 0.26 -0.04 2.39 2.52 2r5iH1 GLN 317 HE21 0.03 0.10 0.04 -0.04 6.97 7.11 2r5iH1 GLN 317 HE22 0.06 0.21 0.10 -0.04 7.69 8.02 2r5iH1 GLY 318 H 0.09 -0.02 0.07 -0.55 8.43 8.03 2r5iH1 GLY 318 HA2 -0.12 0.23 0.72 -0.51 4.01 4.33 2r5iH1 GLY 318 HA3 0.01 -0.03 0.38 -0.51 4.01 3.87 2r5iH1 HIS 319 H 0.13 0.22 0.02 -0.55 8.41 8.23 2r5iH1 HIS 319 HA 0.12 0.11 0.21 -0.75 4.63 4.32 2r5iH1 HIS 319 HB2 0.20 0.18 0.05 -0.04 3.26 3.66 2r5iH1 HIS 319 HB3 0.22 -0.01 -0.31 -0.04 3.20 3.05 2r5iH1 HIS 319 HD2 0.09 -0.09 -0.11 -0.04 6.97 6.82 2r5iH1 HIS 319 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2r5iH1 ASN 320 H 0.31 0.28 0.15 -0.55 8.53 8.72 2r5iH1 ASN 320 HA 0.24 -0.05 0.73 -0.75 4.76 4.93 2r5iH1 ASN 320 HB2 0.45 0.05 0.03 -0.04 2.88 3.36 2r5iH1 ASN 320 HB3 0.36 0.15 0.03 -0.04 2.79 3.28 2r5iH1 ASN 320 HD21 0.02 0.34 0.09 -0.04 7.03 7.44 2r5iH1 ASN 320 HD22 0.52 -0.03 -0.04 -0.04 7.74 8.16 2r5iH1 ASN 321 H 0.05 0.13 0.15 -0.55 8.53 8.31 2r5iH1 ASN 321 HA 0.01 0.11 0.61 -0.75 4.76 4.73 2r5iH1 ASN 321 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 2r5iH1 ASN 321 HB3 -0.03 0.01 0.19 -0.04 2.79 2.92 2r5iH1 ASN 321 HD21 -0.02 0.22 -0.19 -0.04 7.03 7.00 2r5iH1 ASN 321 HD22 -0.06 0.05 -0.12 -0.04 7.74 7.57 2r5iH1 GLY 322 H -0.30 0.29 -0.25 -0.55 8.43 7.63 2r5iH1 GLY 322 HA2 -2.22 0.00 0.22 -0.51 4.01 1.50 2r5iH1 GLY 322 HA3 -0.63 0.20 0.44 -0.51 4.01 3.51 2r5iH1 VAL 323 H -0.16 -0.06 -0.41 -0.55 8.24 7.05 2r5iH1 VAL 323 HA -0.26 0.26 0.69 -0.75 4.13 4.07 2r5iH1 VAL 323 HB -0.50 -0.11 0.07 -0.04 2.12 1.54 2r5iH1 VAL 323 HG13 -1.63 -0.01 -0.22 -0.04 0.97 -0.93 2r5iH1 VAL 323 HG23 -0.29 0.02 -0.12 -0.04 0.95 0.52 2r5iH1 CYS 324 H -0.09 0.92 0.31 -0.55 8.50 9.09 2r5iH1 CYS 324 HA 0.10 0.11 0.92 -0.75 4.58 4.96 2r5iH1 CYS 324 HB2 0.05 -0.11 0.26 -0.04 2.97 3.13 2r5iH1 CYS 324 HB3 0.05 0.34 0.15 -0.04 2.97 3.46 2r5iH1 TRP 325 H 0.11 0.27 0.06 -0.55 7.97 7.87 2r5iH1 TRP 325 HA 0.11 0.03 0.28 -0.75 4.62 4.29 2r5iH1 TRP 325 HB2 0.19 0.06 0.08 -0.04 3.23 3.51 2r5iH1 TRP 325 HB3 0.15 0.00 0.01 -0.04 3.23 3.35 2r5iH1 TRP 325 HD1 0.14 -0.01 -0.01 -0.04 7.22 7.30 2r5iH1 TRP 325 HE1 0.20 -0.02 -0.04 -0.04 10.20 10.30 2r5iH1 TRP 325 HE3 0.08 -0.02 -0.03 -0.04 7.59 7.58 2r5iH1 TRP 325 HZ2 0.32 -0.00 -0.05 -0.04 7.44 7.67 2r5iH1 TRP 325 HZ3 0.40 0.02 -0.12 -0.04 7.13 7.39 2r5iH1 TRP 325 HH2 0.38 0.03 -0.11 -0.04 7.19 7.45 2r5iH1 HIS 326 H 0.20 0.16 0.19 -0.55 8.41 8.42 2r5iH1 HIS 326 HA 0.06 0.03 0.33 -0.75 4.63 4.30 2r5iH1 HIS 326 HB2 0.15 0.29 0.06 -0.04 3.26 3.72 2r5iH1 HIS 326 HB3 0.07 -0.01 0.16 -0.04 3.20 3.38 2r5iH1 HIS 326 HD2 0.11 -0.07 -0.34 -0.04 6.97 6.63 2r5iH1 HIS 326 HE1 -0.11 -0.01 -0.14 -0.04 7.75 7.44 2r5iH1 ASN 327 H 0.19 0.37 -0.51 -0.55 8.53 8.04 2r5iH1 ASN 327 HA 0.10 0.08 0.29 -0.75 4.76 4.48 2r5iH1 ASN 327 HB2 0.03 0.17 0.06 -0.04 2.88 3.11 2r5iH1 ASN 327 HB3 0.07 0.04 -0.10 -0.04 2.79 2.76 2r5iH1 ASN 327 HD21 0.07 -0.06 -0.10 -0.04 7.03 6.90 2r5iH1 ASN 327 HD22 0.04 0.11 -0.19 -0.04 7.74 7.66 2r5iH1 GLN 328 H 0.12 0.24 -0.46 -0.55 8.47 7.82 2r5iH1 GLN 328 HA -0.10 0.21 0.83 -0.75 4.36 4.54 2r5iH1 GLN 328 HB2 0.12 0.10 -0.06 -0.04 2.15 2.26 2r5iH1 GLN 328 HB3 -0.11 -0.10 -0.06 -0.04 2.02 1.70 2r5iH1 GLN 328 HG2 -0.11 -0.01 -0.05 -0.04 2.40 2.19 2r5iH1 GLN 328 HG3 0.04 0.13 -0.18 -0.04 2.39 2.35 2r5iH1 GLN 328 HE21 0.43 -0.07 -0.08 -0.04 6.97 7.21 2r5iH1 GLN 328 HE22 0.20 0.13 -0.08 -0.04 7.69 7.90 2r5iH1 LEU 329 H -0.33 0.23 0.04 -0.55 8.37 7.77 2r5iH1 LEU 329 HA 0.08 0.08 0.43 -0.75 4.35 4.18 2r5iH1 LEU 329 HB2 -0.01 0.22 -0.08 -0.04 1.64 1.73 2r5iH1 LEU 329 HB3 -0.15 -0.06 -0.09 -0.04 1.64 1.31 2r5iH1 LEU 329 HG 0.17 0.12 -0.04 -0.04 1.64 1.85 2r5iH1 LEU 329 HD13 0.15 -0.02 -0.13 -0.04 0.93 0.89 2r5iH1 LEU 329 HD23 -0.04 -0.04 -0.38 -0.04 0.89 0.39 2r5iH1 PHE 330 H 0.29 0.43 0.20 -0.55 8.34 8.71 2r5iH1 PHE 330 HA -0.12 0.27 1.14 -0.75 4.62 5.16 2r5iH1 PHE 330 HB2 -0.16 0.08 -0.09 -0.04 3.15 2.94 2r5iH1 PHE 330 HB3 -0.20 -0.02 -0.10 -0.04 3.06 2.70 2r5iH1 PHE 330 HD2 -0.48 0.01 -0.26 -0.04 7.28 6.51 2r5iH1 PHE 330 HE2 -1.06 0.09 -0.21 -0.04 7.38 6.15 2r5iH1 PHE 330 HZ -0.52 0.01 -0.12 -0.04 7.32 6.65 2r5iH1 VAL 331 H 0.11 0.79 0.38 -0.55 8.24 8.97 2r5iH1 VAL 331 HA 0.17 0.34 1.15 -0.75 4.13 5.03 2r5iH1 VAL 331 HB 0.24 -0.07 0.22 -0.04 2.12 2.47 2r5iH1 VAL 331 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 2r5iH1 VAL 331 HG23 0.23 -0.00 -0.20 -0.04 0.95 0.94 2r5iH1 THR 332 H 0.14 0.71 0.34 -0.55 8.28 8.93 2r5iH1 THR 332 HA 0.12 0.30 1.09 -0.75 4.39 5.15 2r5iH1 THR 332 HB 0.11 -0.09 0.10 -0.04 4.32 4.40 2r5iH1 THR 332 HG23 0.16 -0.00 -0.16 -0.04 1.22 1.17 2r5iH1 VAL 333 H 0.14 0.53 0.38 -0.55 8.24 8.74 2r5iH1 VAL 333 HA 0.22 0.32 1.09 -0.75 4.13 5.00 2r5iH1 VAL 333 HB 0.17 -0.00 0.01 -0.04 2.12 2.26 2r5iH1 VAL 333 HG13 0.13 0.00 -0.19 -0.04 0.97 0.87 2r5iH1 VAL 333 HG23 0.15 -0.00 -0.24 -0.04 0.95 0.82 2r5iH1 VAL 334 H 0.25 0.74 0.39 -0.55 8.24 9.08 2r5iH1 VAL 334 HA 0.06 0.26 0.78 -0.75 4.13 4.48 2r5iH1 VAL 334 HB 0.08 -0.16 0.05 -0.04 2.12 2.05 2r5iH1 VAL 334 HG13 -0.01 0.04 -0.24 -0.04 0.97 0.71 2r5iH1 VAL 334 HG23 -0.31 0.00 -0.25 -0.04 0.95 0.35 2r5iH1 ASP 335 H 0.11 0.39 0.06 -0.55 8.40 8.41 2r5iH1 ASP 335 HA 0.24 0.17 0.88 -0.75 4.63 5.17 2r5iH1 ASP 335 HB2 0.71 0.07 -0.05 -0.04 2.71 3.41 2r5iH1 ASP 335 HB3 0.14 0.04 0.06 -0.04 2.70 2.90 2r5iH1 THR 336 H 0.07 0.55 0.30 -0.55 8.28 8.65 2r5iH1 THR 336 HA -0.17 0.28 0.54 -0.75 4.39 4.29 2r5iH1 THR 336 HB -0.30 0.03 0.15 -0.04 4.32 4.16 2r5iH1 THR 336 HG23 0.03 0.12 -0.00 -0.04 1.22 1.33 2r5iH1 THR 337 H 0.07 0.08 -0.24 -0.55 8.28 7.64 2r5iH1 THR 337 HA 0.05 0.14 0.40 -0.75 4.39 4.22 2r5iH1 THR 337 HB 0.04 -0.01 0.08 -0.04 4.32 4.38 2r5iH1 THR 337 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 2r5iH1 ARG 338 H 0.02 0.17 -0.71 -0.55 8.46 7.39 2r5iH1 ARG 338 HA 0.04 0.11 0.83 -0.75 4.34 4.57 2r5iH1 ARG 338 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 2r5iH1 ARG 338 HB3 0.03 0.03 0.04 -0.04 1.80 1.86 2r5iH1 ARG 338 HG2 0.02 0.11 -0.39 -0.04 1.67 1.37 2r5iH1 ARG 338 HG3 0.04 -0.17 -0.44 -0.04 1.67 1.05 2r5iH1 ARG 338 HD2 -0.05 -0.13 -0.16 -0.04 3.22 2.84 2r5iH1 ARG 338 HD3 -0.03 0.03 -0.28 -0.04 3.22 2.90 2r5iH1 SER 339 H 0.03 0.51 -0.18 -0.55 8.46 8.27 2r5iH1 SER 339 HA 0.03 0.28 0.90 -0.75 4.49 4.95 2r5iH1 SER 339 HB2 -0.14 -0.07 0.14 -0.04 3.95 3.84 2r5iH1 SER 339 HB3 -0.20 0.00 -0.00 -0.04 3.93 3.69 2r5iH1 THR 340 H 0.07 0.11 -0.30 -0.55 8.28 7.61 2r5iH1 THR 340 HA 0.04 0.16 0.36 -0.75 4.39 4.19 2r5iH1 THR 340 HB 0.05 0.01 -0.08 -0.04 4.32 4.26 2r5iH1 THR 340 HG23 0.03 -0.04 0.07 -0.04 1.22 1.24 2r5iH1 ASN 341 H 0.03 0.09 0.20 -0.55 8.53 8.30 2r5iH1 ASN 341 HA 0.11 0.19 0.97 -0.75 4.76 5.28 2r5iH1 ASN 341 HB2 0.01 -0.09 0.19 -0.04 2.88 2.94 2r5iH1 ASN 341 HB3 -0.03 0.02 -0.06 -0.04 2.79 2.68 2r5iH1 ASN 341 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2r5iH1 ASN 341 HD22 0.05 -0.00 0.02 -0.04 7.74 7.77 2r5iH1 LEU 342 H 0.06 0.48 0.28 -0.55 8.37 8.64 2r5iH1 LEU 342 HA 0.03 0.02 0.48 -0.75 4.35 4.12 2r5iH1 LEU 342 HB2 0.02 -0.01 0.14 -0.04 1.64 1.74 2r5iH1 LEU 342 HB3 0.02 0.02 -0.00 -0.04 1.64 1.64 2r5iH1 LEU 342 HG 0.04 0.04 0.08 -0.04 1.64 1.77 2r5iH1 LEU 342 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2r5iH1 LEU 342 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2r5iH1 THR 343 H 0.02 0.12 0.25 -0.55 8.28 8.13 2r5iH1 THR 343 HA 0.03 0.26 0.94 -0.75 4.39 4.87 2r5iH1 THR 343 HB 0.02 -0.05 0.19 -0.04 4.32 4.44 2r5iH1 THR 343 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2r5iH1 ILE 344 H 0.09 0.60 0.26 -0.55 8.25 8.65 2r5iH1 ILE 344 HA 0.06 0.18 0.97 -0.75 4.18 4.64 2r5iH1 ILE 344 HB 0.08 -0.06 0.04 -0.04 1.89 1.91 2r5iH1 ILE 344 HG12 0.02 0.05 -0.08 -0.04 1.49 1.43 2r5iH1 ILE 344 HG13 0.03 -0.05 -0.75 -0.04 1.21 0.40 2r5iH1 ILE 344 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 2r5iH1 ILE 344 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 2r5iH1 CYS 345 H 0.10 0.24 0.15 -0.55 8.50 8.45 2r5iH1 CYS 345 HA 0.26 0.30 0.96 -0.75 4.58 5.35 2r5iH1 CYS 345 HB2 0.21 0.08 -0.13 -0.04 2.97 3.09 2r5iH1 CYS 345 HB3 0.12 -0.06 -0.08 -0.04 2.97 2.91 2r5iH1 ALA 346 H 0.25 0.37 0.29 -0.55 8.40 8.76 2r5iH1 ALA 346 HA 0.12 0.19 0.94 -0.75 4.34 4.83 2r5iH1 ALA 346 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 2r5iH1 SER 347 H -0.04 0.17 0.20 -0.55 8.46 8.24 2r5iH1 SER 347 HA -0.36 0.17 1.26 -0.75 4.49 4.81 2r5iH1 SER 347 HB2 -0.73 -0.02 0.27 -0.04 3.95 3.43 2r5iH1 SER 347 HB3 -0.82 -0.03 0.07 -0.04 3.93 3.11 2r5iH1 THR 348 H -0.26 0.68 0.29 -0.55 8.28 8.45 2r5iH1 THR 348 HA -0.05 0.11 0.60 -0.75 4.39 4.29 2r5iH1 THR 348 HB -0.10 -0.06 0.13 -0.04 4.32 4.25 2r5iH1 THR 348 HG23 -0.03 -0.01 -0.00 -0.04 1.22 1.13 2r5iH1 GLN 349 H -0.19 0.06 0.11 -0.55 8.47 7.90 2r5iH1 GLN 349 HA -0.06 0.14 0.59 -0.75 4.36 4.27 2r5iH1 GLN 349 HB2 -0.09 -0.13 0.07 -0.04 2.15 1.96 2r5iH1 GLN 349 HB3 -0.05 -0.03 0.18 -0.04 2.02 2.08 2r5iH1 GLN 349 HG2 -0.13 -0.00 0.15 -0.04 2.40 2.37 2r5iH1 GLN 349 HG3 -0.08 0.01 0.10 -0.04 2.39 2.38 2r5iH1 GLN 349 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.89 2r5iH1 GLN 349 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.51 2r5iH1 SER 350 H -0.04 0.08 0.17 -0.55 8.46 8.13 2r5iH1 SER 350 HA -0.03 0.20 0.58 -0.75 4.49 4.48 2r5iH1 SER 350 HB2 -0.02 0.03 0.08 -0.04 3.95 3.99 2r5iH1 SER 350 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 2r5iH1 PRO 351 HA -0.01 0.15 0.60 -0.51 4.44 4.68 2r5iH1 PRO 351 HB2 -0.01 -0.04 -0.05 -0.04 2.28 2.14 2r5iH1 PRO 351 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 2r5iH1 PRO 351 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 2r5iH1 PRO 351 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 2r5iH1 PRO 351 HD2 -0.03 0.01 0.20 -0.04 3.68 3.83 2r5iH1 PRO 351 HD3 -0.02 0.10 0.20 -0.04 3.65 3.89 2r5iH1 VAL 352 H -0.05 -0.04 -0.35 -0.55 8.24 7.25 2r5iH1 VAL 352 HA -0.09 -0.01 0.18 -0.75 4.13 3.46 2r5iH1 VAL 352 HB 0.02 0.29 0.56 -0.04 2.12 2.94 2r5iH1 VAL 352 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.95 2r5iH1 VAL 352 HG23 -0.01 0.03 -0.29 -0.04 0.95 0.63 2r5iH1 PRO 353 HA 0.02 0.02 0.17 -0.51 4.44 4.14 2r5iH1 PRO 353 HB2 0.03 -0.07 0.07 -0.04 2.28 2.26 2r5iH1 PRO 353 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2r5iH1 PRO 353 HG2 0.03 0.21 0.08 -0.04 2.03 2.30 2r5iH1 PRO 353 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2r5iH1 PRO 353 HD2 -0.11 0.13 0.13 -0.04 3.68 3.80 2r5iH1 PRO 353 HD3 -0.05 -0.01 0.16 -0.04 3.65 3.70 2r5iH1 GLY 354 H 0.04 0.10 0.11 -0.55 8.43 8.13 2r5iH1 GLY 354 HA2 0.07 0.17 0.50 -0.51 4.01 4.24 2r5iH1 GLY 354 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 2r5iH1 GLN 355 H 0.07 -0.01 -0.72 -0.55 8.47 7.26 2r5iH1 GLN 355 HA 0.09 0.14 0.78 -0.75 4.36 4.61 2r5iH1 GLN 355 HB2 0.04 -0.06 -0.04 -0.04 2.15 2.05 2r5iH1 GLN 355 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 2r5iH1 GLN 355 HG2 0.03 -0.03 -0.06 -0.04 2.40 2.30 2r5iH1 GLN 355 HG3 0.06 0.10 -0.06 -0.04 2.39 2.45 2r5iH1 GLN 355 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 2r5iH1 GLN 355 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 2r5iH1 TYR 356 H 0.20 0.13 0.07 -0.55 8.29 8.14 2r5iH1 TYR 356 HA 0.15 0.14 0.35 -0.75 4.56 4.44 2r5iH1 TYR 356 HB2 0.01 0.06 0.03 -0.04 3.06 3.13 2r5iH1 TYR 356 HB3 0.01 -0.02 0.09 -0.04 2.98 3.02 2r5iH1 TYR 356 HD2 -0.09 0.04 -0.11 -0.04 7.15 6.94 2r5iH1 TYR 356 HE2 -0.32 0.04 -0.08 -0.04 6.85 6.45 2r5iH1 ASP 357 H -0.27 0.25 -0.03 -0.55 8.40 7.81 2r5iH1 ASP 357 HA -0.27 0.10 0.71 -0.75 4.63 4.42 2r5iH1 ASP 357 HB2 -0.04 0.13 -0.26 -0.04 2.71 2.49 2r5iH1 ASP 357 HB3 -0.03 -0.01 0.13 -0.04 2.70 2.75 2r5iH1 ALA 358 H -0.63 0.21 0.04 -0.55 8.40 7.47 2r5iH1 ALA 358 HA -0.34 0.08 0.39 -0.75 4.34 3.72 2r5iH1 ALA 358 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2r5iH1 THR 359 H -0.05 0.05 -0.22 -0.55 8.28 7.52 2r5iH1 THR 359 HA 0.01 0.12 0.38 -0.75 4.39 4.14 2r5iH1 THR 359 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2r5iH1 THR 359 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 2r5iH1 LYS 360 H 0.05 0.64 -0.34 -0.55 8.42 8.22 2r5iH1 LYS 360 HA -0.06 0.09 0.58 -0.75 4.32 4.18 2r5iH1 LYS 360 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.82 2r5iH1 LYS 360 HB3 -0.02 0.13 0.14 -0.04 1.79 2.00 2r5iH1 LYS 360 HG2 -0.20 -0.19 0.28 -0.04 1.46 1.31 2r5iH1 LYS 360 HG3 -0.09 0.01 0.09 -0.04 1.46 1.43 2r5iH1 LYS 360 HD2 -0.12 -0.08 0.11 -0.04 1.69 1.56 2r5iH1 LYS 360 HD3 -0.06 0.09 0.07 -0.04 1.68 1.75 2r5iH1 LYS 360 HE2 -0.80 0.08 -0.03 -0.04 2.99 2.20 2r5iH1 LYS 360 HE3 -0.61 -0.14 0.12 -0.04 2.99 2.32 2r5iH1 PHE 361 H 0.23 0.45 -0.40 -0.55 8.34 8.07 2r5iH1 PHE 361 HA 0.02 0.11 0.93 -0.75 4.62 4.92 2r5iH1 PHE 361 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 2r5iH1 PHE 361 HB3 0.04 0.03 -0.15 -0.04 3.06 2.94 2r5iH1 PHE 361 HD2 -0.02 0.06 -0.31 -0.04 7.28 6.97 2r5iH1 PHE 361 HE2 -0.01 -0.08 -0.11 -0.04 7.38 7.14 2r5iH1 PHE 361 HZ 0.11 0.06 -0.11 -0.04 7.32 7.33 2r5iH1 LYS 362 H 0.14 0.65 0.27 -0.55 8.42 8.93 2r5iH1 LYS 362 HA -0.02 0.09 0.85 -0.75 4.32 4.48 2r5iH1 LYS 362 HB2 0.16 -0.02 0.11 -0.04 1.87 2.07 2r5iH1 LYS 362 HB3 -0.21 0.02 -0.02 -0.04 1.79 1.54 2r5iH1 LYS 362 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 2r5iH1 LYS 362 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 2r5iH1 LYS 362 HD2 0.12 -0.00 -0.05 -0.04 1.69 1.72 2r5iH1 LYS 362 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2r5iH1 LYS 362 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2r5iH1 LYS 362 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2r5iH1 GLN 363 H -0.10 0.17 0.19 -0.55 8.47 8.18 2r5iH1 GLN 363 HA 0.07 0.21 1.10 -0.75 4.36 4.98 2r5iH1 GLN 363 HB2 -0.00 0.01 0.05 -0.04 2.15 2.17 2r5iH1 GLN 363 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.02 2r5iH1 GLN 363 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 2r5iH1 GLN 363 HG3 0.03 0.08 -0.03 -0.04 2.39 2.44 2r5iH1 GLN 363 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.81 2r5iH1 GLN 363 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 2r5iH1 TYR 364 H 0.26 1.10 0.50 -0.55 8.29 9.60 2r5iH1 TYR 364 HA -0.01 0.21 1.09 -0.75 4.56 5.10 2r5iH1 TYR 364 HB2 -0.00 0.01 0.09 -0.04 3.06 3.12 2r5iH1 TYR 364 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 2r5iH1 TYR 364 HD2 0.02 0.09 -0.04 -0.04 7.15 7.17 2r5iH1 TYR 364 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 2r5iH1 SER 365 H 0.02 0.21 0.19 -0.55 8.46 8.33 2r5iH1 SER 365 HA -0.02 0.32 1.10 -0.75 4.49 5.13 2r5iH1 SER 365 HB2 -0.16 -0.05 0.00 -0.04 3.95 3.71 2r5iH1 SER 365 HB3 -0.33 -0.08 0.21 -0.04 3.93 3.69 2r5iH1 ARG 366 H -0.00 0.60 0.22 -0.55 8.46 8.72 2r5iH1 ARG 366 HA -0.04 0.35 1.39 -0.75 4.34 5.28 2r5iH1 ARG 366 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 2r5iH1 ARG 366 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.73 2r5iH1 ARG 366 HG2 -0.01 -0.09 -0.27 -0.04 1.67 1.26 2r5iH1 ARG 366 HG3 -0.03 -0.02 -0.11 -0.04 1.67 1.46 2r5iH1 ARG 366 HD2 -0.03 -0.07 -0.19 -0.04 3.22 2.90 2r5iH1 ARG 366 HD3 -0.04 0.29 0.03 -0.04 3.22 3.46 2r5iH1 HIS 367 H 0.05 0.79 0.41 -0.55 8.41 9.11 2r5iH1 HIS 367 HA -0.02 0.15 1.18 -0.75 4.63 5.18 2r5iH1 HIS 367 HB2 -0.03 -0.10 0.06 -0.04 3.26 3.16 2r5iH1 HIS 367 HB3 -0.00 0.20 0.00 -0.04 3.20 3.35 2r5iH1 HIS 367 HD2 0.04 -0.04 -0.46 -0.04 6.97 6.47 2r5iH1 HIS 367 HE1 0.00 0.12 0.07 -0.04 7.75 7.89 2r5iH1 VAL 368 H -0.49 0.24 0.20 -0.55 8.24 7.64 2r5iH1 VAL 368 HA -0.15 0.24 1.05 -0.75 4.13 4.51 2r5iH1 VAL 368 HB -0.12 0.01 0.07 -0.04 2.12 2.04 2r5iH1 VAL 368 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2r5iH1 VAL 368 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.68 2r5iH1 GLU 369 H -0.02 0.39 0.26 -0.55 8.60 8.68 2r5iH1 GLU 369 HA -0.05 0.13 0.78 -0.75 4.29 4.39 2r5iH1 GLU 369 HB2 0.03 0.04 -0.41 -0.04 2.09 1.71 2r5iH1 GLU 369 HB3 0.27 -0.06 0.02 -0.04 1.99 2.18 2r5iH1 GLU 369 HG2 0.42 -0.01 -0.11 -0.04 2.34 2.60 2r5iH1 GLU 369 HG3 0.41 -0.08 -0.11 -0.04 2.34 2.52 2r5iH1 GLU 370 H -0.08 0.16 0.11 -0.55 8.60 8.24 2r5iH1 GLU 370 HA 0.12 0.31 1.10 -0.75 4.29 5.07 2r5iH1 GLU 370 HB2 0.02 0.02 -0.02 -0.04 2.09 2.07 2r5iH1 GLU 370 HB3 -0.04 -0.18 0.17 -0.04 1.99 1.90 2r5iH1 GLU 370 HG2 -0.06 -0.05 -0.23 -0.04 2.34 1.97 2r5iH1 GLU 370 HG3 0.01 0.14 -0.09 -0.04 2.34 2.35 2r5iH1 TYR 371 H 0.23 0.36 0.17 -0.55 8.29 8.50 2r5iH1 TYR 371 HA -0.14 0.35 1.14 -0.75 4.56 5.15 2r5iH1 TYR 371 HB2 -0.32 -0.06 0.01 -0.04 3.06 2.64 2r5iH1 TYR 371 HB3 -0.42 -0.06 0.04 -0.04 2.98 2.50 2r5iH1 TYR 371 HD2 -0.12 -0.02 -0.19 -0.04 7.15 6.78 2r5iH1 TYR 371 HE2 -0.03 0.00 -0.14 -0.04 6.85 6.65 2r5iH1 ASP 372 H -0.13 0.43 0.22 -0.55 8.40 8.37 2r5iH1 ASP 372 HA -0.13 -0.01 0.39 -0.75 4.63 4.13 2r5iH1 ASP 372 HB2 -0.06 0.12 0.15 -0.04 2.71 2.88 2r5iH1 ASP 372 HB3 -0.10 -0.06 -0.06 -0.04 2.70 2.44 2r5iH1 LEU 373 H -0.23 0.13 0.12 -0.55 8.37 7.84 2r5iH1 LEU 373 HA -0.42 0.16 0.93 -0.75 4.35 4.27 2r5iH1 LEU 373 HB2 -0.10 -0.07 0.05 -0.04 1.64 1.47 2r5iH1 LEU 373 HB3 -0.47 0.06 0.03 -0.04 1.64 1.22 2r5iH1 LEU 373 HG -0.57 -0.06 -0.04 -0.04 1.64 0.93 2r5iH1 LEU 373 HD13 -0.75 0.02 -0.07 -0.04 0.93 0.08 2r5iH1 LEU 373 HD23 -0.56 0.01 -0.26 -0.04 0.89 0.04 2r5iH1 GLN 374 H -0.76 0.34 0.32 -0.55 8.47 7.83 2r5iH1 GLN 374 HA -0.38 0.28 0.87 -0.75 4.36 4.37 2r5iH1 GLN 374 HB2 -0.35 -0.03 0.11 -0.04 2.15 1.84 2r5iH1 GLN 374 HB3 -0.29 -0.03 0.07 -0.04 2.02 1.73 2r5iH1 GLN 374 HG2 -0.11 0.14 -0.08 -0.04 2.40 2.32 2r5iH1 GLN 374 HG3 -0.20 -0.01 -0.42 -0.04 2.39 1.71 2r5iH1 GLN 374 HE21 -0.06 -0.03 -0.07 -0.04 6.97 6.77 2r5iH1 GLN 374 HE22 -0.12 0.05 -0.11 -0.04 7.69 7.47 2r5iH1 PHE 375 H -0.43 0.71 0.37 -0.55 8.34 8.43 2r5iH1 PHE 375 HA -0.48 0.30 0.95 -0.75 4.62 4.63 2r5iH1 PHE 375 HB2 -0.96 -0.04 -0.06 -0.04 3.15 2.05 2r5iH1 PHE 375 HB3 -1.23 0.03 0.03 -0.04 3.06 1.86 2r5iH1 PHE 375 HD2 -0.33 0.11 -0.12 -0.04 7.28 6.89 2r5iH1 PHE 375 HE2 -0.14 -0.03 -0.19 -0.04 7.38 6.99 2r5iH1 PHE 375 HZ -0.16 -0.02 -0.13 -0.04 7.32 6.97 2r5iH1 ILE 376 H -0.37 0.49 0.29 -0.55 8.25 8.11 2r5iH1 ILE 376 HA -0.37 0.27 1.04 -0.75 4.18 4.37 2r5iH1 ILE 376 HB -0.21 -0.08 0.05 -0.04 1.89 1.61 2r5iH1 ILE 376 HG12 -0.09 -0.10 -0.37 -0.04 1.49 0.89 2r5iH1 ILE 376 HG13 -0.24 0.05 -0.18 -0.04 1.21 0.80 2r5iH1 ILE 376 HG23 -0.68 0.04 -0.23 -0.04 0.93 0.03 2r5iH1 ILE 376 HD13 -0.18 0.05 -0.05 -0.04 0.88 0.66 2r5iH1 PHE 377 H -0.13 0.81 0.28 -0.55 8.34 8.75 2r5iH1 PHE 377 HA -0.04 0.22 0.94 -0.75 4.62 4.99 2r5iH1 PHE 377 HB2 -0.57 -0.03 -0.00 -0.04 3.15 2.51 2r5iH1 PHE 377 HB3 -0.34 0.01 -0.07 -0.04 3.06 2.62 2r5iH1 PHE 377 HD2 -0.68 0.05 -0.32 -0.04 7.28 6.29 2r5iH1 PHE 377 HE2 -0.42 0.00 -0.20 -0.04 7.38 6.72 2r5iH1 PHE 377 HZ -0.88 0.01 -0.21 -0.04 7.32 6.20 2r5iH1 GLN 378 H 0.32 0.91 0.40 -0.55 8.47 9.56 2r5iH1 GLN 378 HA 0.04 0.29 1.07 -0.75 4.36 5.01 2r5iH1 GLN 378 HB2 0.35 -0.01 -0.01 -0.04 2.15 2.44 2r5iH1 GLN 378 HB3 0.15 -0.00 0.11 -0.04 2.02 2.23 2r5iH1 GLN 378 HG2 -0.12 -0.03 -0.19 -0.04 2.40 2.03 2r5iH1 GLN 378 HG3 -0.80 0.08 -0.01 -0.04 2.39 1.61 2r5iH1 GLN 378 HE21 0.17 -0.07 0.00 -0.04 6.97 7.03 2r5iH1 GLN 378 HE22 -0.36 0.15 0.03 -0.04 7.69 7.47 2r5iH1 LEU 379 H 0.11 0.51 0.23 -0.55 8.37 8.67 2r5iH1 LEU 379 HA -0.03 0.09 0.64 -0.75 4.35 4.30 2r5iH1 LEU 379 HB2 0.23 -0.00 0.02 -0.04 1.64 1.84 2r5iH1 LEU 379 HB3 0.02 -0.11 0.16 -0.04 1.64 1.67 2r5iH1 LEU 379 HG -0.29 0.08 -0.28 -0.04 1.64 1.11 2r5iH1 LEU 379 HD13 -0.87 0.01 -0.08 -0.04 0.93 -0.05 2r5iH1 LEU 379 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 2r5iH1 CYS 380 H -0.20 0.65 0.42 -0.55 8.50 8.82 2r5iH1 CYS 380 HA -0.09 0.24 1.34 -0.75 4.58 5.31 2r5iH1 CYS 380 HB2 -0.09 0.01 -0.05 -0.04 2.97 2.80 2r5iH1 CYS 380 HB3 -0.07 0.02 -0.16 -0.04 2.97 2.72 2r5iH1 THR 381 H -0.07 0.65 0.30 -0.55 8.28 8.61 2r5iH1 THR 381 HA -0.14 0.35 1.10 -0.75 4.39 4.94 2r5iH1 THR 381 HB -0.02 -0.03 -0.02 -0.04 4.32 4.20 2r5iH1 THR 381 HG23 -0.11 0.02 -0.23 -0.04 1.22 0.86 2r5iH1 ILE 382 H -0.08 0.50 0.22 -0.55 8.25 8.35 2r5iH1 ILE 382 HA 0.09 0.31 0.97 -0.75 4.18 4.80 2r5iH1 ILE 382 HB -0.02 -0.11 0.12 -0.04 1.89 1.84 2r5iH1 ILE 382 HG12 0.22 0.16 -0.07 -0.04 1.49 1.76 2r5iH1 ILE 382 HG13 0.13 -0.07 -0.35 -0.04 1.21 0.88 2r5iH1 ILE 382 HG23 0.32 0.04 -0.16 -0.04 0.93 1.09 2r5iH1 ILE 382 HD13 0.80 -0.01 -0.15 -0.04 0.88 1.47 2r5iH1 THR 383 H 0.05 0.23 0.07 -0.55 8.28 8.09 2r5iH1 THR 383 HA -0.00 0.12 0.99 -0.75 4.39 4.74 2r5iH1 THR 383 HB 0.04 -0.01 0.14 -0.04 4.32 4.44 2r5iH1 THR 383 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.97 2r5iH1 LEU 384 H -0.01 0.73 0.43 -0.55 8.37 8.97 2r5iH1 LEU 384 HA 0.07 -0.04 0.38 -0.75 4.35 4.00 2r5iH1 LEU 384 HB2 -0.01 0.14 0.15 -0.04 1.64 1.88 2r5iH1 LEU 384 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 2r5iH1 LEU 384 HG -0.08 0.03 -0.05 -0.04 1.64 1.50 2r5iH1 LEU 384 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 2r5iH1 LEU 384 HD23 0.22 -0.02 -0.13 -0.04 0.89 0.92 2r5iH1 THR 385 H 0.05 0.06 0.27 -0.55 8.28 8.11 2r5iH1 THR 385 HA 0.02 0.28 0.92 -0.75 4.39 4.85 2r5iH1 THR 385 HB 0.02 -0.09 0.18 -0.04 4.32 4.39 2r5iH1 THR 385 HG23 0.02 0.08 -0.16 -0.04 1.22 1.13 2r5iH1 ALA 386 H 0.02 0.19 0.17 -0.55 8.40 8.23 2r5iH1 ALA 386 HA 0.02 0.15 0.34 -0.75 4.34 4.09 2r5iH1 ALA 386 HB3 0.01 0.02 0.17 -0.04 1.41 1.56 2r5iH1 ASP 387 H 0.02 0.14 0.04 -0.55 8.40 8.05 2r5iH1 ASP 387 HA 0.02 0.09 0.26 -0.75 4.63 4.24 2r5iH1 ASP 387 HB2 0.01 0.09 -0.00 -0.04 2.71 2.77 2r5iH1 ASP 387 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 2r5iH1 VAL 388 H 0.02 -0.01 -0.40 -0.55 8.24 7.30 2r5iH1 VAL 388 HA -0.03 0.10 0.48 -0.75 4.13 3.93 2r5iH1 VAL 388 HB 0.05 -0.33 0.20 -0.04 2.12 2.00 2r5iH1 VAL 388 HG13 0.12 0.06 -0.19 -0.04 0.97 0.93 2r5iH1 VAL 388 HG23 0.04 0.06 0.08 -0.04 0.95 1.09 2r5iH1 MET 389 H 0.05 0.68 -0.02 -0.55 8.47 8.62 2r5iH1 MET 389 HA 0.07 0.03 0.48 -0.75 4.52 4.34 2r5iH1 MET 389 HB2 0.03 0.20 0.20 -0.04 2.15 2.54 2r5iH1 MET 389 HB3 0.03 -0.03 -0.05 -0.04 2.03 1.92 2r5iH1 MET 389 HG2 0.08 -0.02 0.01 -0.04 2.63 2.67 2r5iH1 MET 389 HG3 0.10 -0.08 0.02 -0.04 2.56 2.55 2r5iH1 MET 389 HE3 0.04 -0.02 -0.30 -0.04 2.10 1.78 2r5iH1 SER 390 H 0.03 0.40 -0.21 -0.55 8.46 8.13 2r5iH1 SER 390 HA -0.02 0.04 0.11 -0.75 4.49 3.87 2r5iH1 SER 390 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2r5iH1 SER 390 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 2r5iH1 TYR 391 H 0.09 0.59 -0.16 -0.55 8.29 8.26 2r5iH1 TYR 391 HA -0.07 0.04 0.55 -0.75 4.56 4.34 2r5iH1 TYR 391 HB2 -0.11 0.03 0.14 -0.04 3.06 3.09 2r5iH1 TYR 391 HB3 -0.20 0.12 0.22 -0.04 2.98 3.08 2r5iH1 TYR 391 HD2 -0.26 0.05 -0.07 -0.04 7.15 6.83 2r5iH1 TYR 391 HE2 -0.01 0.08 0.02 -0.04 6.85 6.91 2r5iH1 ILE 392 H 0.01 0.70 -0.09 -0.55 8.25 8.33 2r5iH1 ILE 392 HA -0.26 -0.04 0.22 -0.75 4.18 3.35 2r5iH1 ILE 392 HB -0.02 0.11 0.13 -0.04 1.89 2.07 2r5iH1 ILE 392 HG12 -0.04 -0.07 -0.01 -0.04 1.49 1.32 2r5iH1 ILE 392 HG13 0.04 0.24 0.07 -0.04 1.21 1.52 2r5iH1 ILE 392 HG23 -0.31 -0.02 -0.11 -0.04 0.93 0.44 2r5iH1 ILE 392 HD13 0.26 -0.02 -0.10 -0.04 0.88 0.98 2r5iH1 GLN 393 H -0.11 0.26 -0.81 -0.55 8.47 7.26 2r5iH1 GLN 393 HA -0.14 -0.05 0.23 -0.75 4.36 3.64 2r5iH1 GLN 393 HB2 -0.06 0.04 -0.01 -0.04 2.15 2.08 2r5iH1 GLN 393 HB3 -0.08 0.38 0.18 -0.04 2.02 2.46 2r5iH1 GLN 393 HG2 -0.05 -0.03 -0.08 -0.04 2.40 2.20 2r5iH1 GLN 393 HG3 -0.08 -0.01 -0.33 -0.04 2.39 1.92 2r5iH1 GLN 393 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.87 2r5iH1 GLN 393 HE22 -0.08 -0.04 0.04 -0.04 7.69 7.56 2r5iH1 SER 394 H -0.15 0.55 -0.00 -0.55 8.46 8.31 2r5iH1 SER 394 HA -0.11 -0.01 0.53 -0.75 4.49 4.14 2r5iH1 SER 394 HB2 -0.23 0.06 0.13 -0.04 3.95 3.87 2r5iH1 SER 394 HB3 -0.08 -0.06 0.01 -0.04 3.93 3.76 2r5iH1 MET 395 H -0.43 0.74 -0.11 -0.55 8.47 8.12 2r5iH1 MET 395 HA -0.65 0.00 0.51 -0.75 4.52 3.62 2r5iH1 MET 395 HB2 -0.69 0.04 0.04 -0.04 2.15 1.50 2r5iH1 MET 395 HB3 -0.52 0.02 0.09 -0.04 2.03 1.58 2r5iH1 MET 395 HG2 -0.65 -0.02 -0.19 -0.04 2.63 1.72 2r5iH1 MET 395 HG3 -1.67 -0.06 -0.01 -0.04 2.56 0.78 2r5iH1 MET 395 HE3 -0.66 -0.00 -0.03 -0.04 2.10 1.37 2r5iH1 ASN 396 H -0.38 0.62 -0.18 -0.55 8.53 8.04 2r5iH1 ASN 396 HA -0.23 0.11 0.62 -0.75 4.76 4.52 2r5iH1 ASN 396 HB2 -0.33 0.12 -0.32 -0.04 2.88 2.31 2r5iH1 ASN 396 HB3 -0.38 -0.05 0.07 -0.04 2.79 2.38 2r5iH1 ASN 396 HD21 -0.09 0.01 -0.04 -0.04 7.03 6.87 2r5iH1 ASN 396 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 2r5iH1 SER 397 H -0.17 0.27 0.08 -0.55 8.46 8.10 2r5iH1 SER 397 HA -0.18 0.11 0.43 -0.75 4.49 4.09 2r5iH1 SER 397 HB2 -0.10 -0.04 0.11 -0.04 3.95 3.88 2r5iH1 SER 397 HB3 -0.11 0.22 0.19 -0.04 3.93 4.19 2r5iH1 SER 398 H -0.12 0.12 -0.33 -0.55 8.46 7.58 2r5iH1 SER 398 HA -0.10 0.04 0.35 -0.75 4.49 4.02 2r5iH1 SER 398 HB2 0.11 0.03 0.07 -0.04 3.95 4.12 2r5iH1 SER 398 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 2r5iH1 ILE 399 H -0.32 0.63 -0.44 -0.55 8.25 7.57 2r5iH1 ILE 399 HA -0.84 0.03 0.42 -0.75 4.18 3.04 2r5iH1 ILE 399 HB -0.66 0.11 0.03 -0.04 1.89 1.33 2r5iH1 ILE 399 HG12 -0.34 -0.09 -0.03 -0.04 1.49 0.99 2r5iH1 ILE 399 HG13 -0.40 0.25 0.11 -0.04 1.21 1.13 2r5iH1 ILE 399 HG23 -1.28 -0.03 -0.11 -0.04 0.93 -0.53 2r5iH1 ILE 399 HD13 -1.24 -0.02 -0.00 -0.04 0.88 -0.42 2r5iH1 LEU 400 H -0.36 0.40 -0.08 -0.55 8.37 7.77 2r5iH1 LEU 400 HA -0.20 0.07 0.42 -0.75 4.35 3.88 2r5iH1 LEU 400 HB2 -0.12 0.11 0.11 -0.04 1.64 1.70 2r5iH1 LEU 400 HB3 0.01 0.04 -0.05 -0.04 1.64 1.59 2r5iH1 LEU 400 HG -0.14 -0.01 -0.11 -0.04 1.64 1.34 2r5iH1 LEU 400 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.84 2r5iH1 LEU 400 HD23 0.25 -0.00 -0.05 -0.04 0.89 1.04 2r5iH1 GLU 401 H -0.18 0.26 -0.07 -0.55 8.60 8.06 2r5iH1 GLU 401 HA -0.04 0.12 0.47 -0.75 4.29 4.09 2r5iH1 GLU 401 HB2 -0.11 -0.03 0.13 -0.04 2.09 2.03 2r5iH1 GLU 401 HB3 -0.07 0.04 -0.05 -0.04 1.99 1.88 2r5iH1 GLU 401 HG2 -0.03 0.01 0.07 -0.04 2.34 2.35 2r5iH1 GLU 401 HG3 -0.05 0.01 0.02 -0.04 2.34 2.28 2r5iH1 ASP 402 H -0.24 0.40 -0.23 -0.55 8.40 7.78 2r5iH1 ASP 402 HA -0.03 0.06 0.35 -0.75 4.63 4.25 2r5iH1 ASP 402 HB2 -0.34 0.05 0.02 -0.04 2.71 2.40 2r5iH1 ASP 402 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.62 2r5iH1 TRP 403 H -0.03 0.24 -0.54 -0.55 7.97 7.10 2r5iH1 TRP 403 HA -0.02 0.05 0.55 -0.75 4.62 4.45 2r5iH1 TRP 403 HB2 -0.03 0.18 0.08 -0.04 3.23 3.43 2r5iH1 TRP 403 HB3 -0.01 -0.05 0.12 -0.04 3.23 3.25 2r5iH1 TRP 403 HD1 -0.03 -0.00 -0.11 -0.04 7.22 7.03 2r5iH1 TRP 403 HE1 -0.00 -0.01 0.03 -0.04 10.20 10.18 2r5iH1 TRP 403 HE3 -0.01 0.03 -0.03 -0.04 7.59 7.54 2r5iH1 TRP 403 HZ2 0.24 -0.03 -0.11 -0.04 7.44 7.49 2r5iH1 TRP 403 HZ3 0.02 -0.04 -0.12 -0.04 7.13 6.96 2r5iH1 TRP 403 HH2 0.22 -0.03 -0.12 -0.04 7.19 7.22 2r5iH1 ASN 404 H 0.09 0.40 -0.71 -0.55 8.53 7.76 2r5iH1 ASN 404 HA 0.05 0.08 0.22 -0.75 4.76 4.35 2r5iH1 ASN 404 HB2 0.06 0.10 -0.03 -0.04 2.88 2.97 2r5iH1 ASN 404 HB3 0.04 -0.09 0.06 -0.04 2.79 2.76 2r5iH1 ASN 404 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 2r5iH1 ASN 404 HD22 0.06 -0.01 -0.13 -0.04 7.74 7.62 2r5iH1 ASN 438 HA -0.00 -0.05 0.15 -0.75 4.76 4.11 2r5iH1 ASN 438 HB2 0.01 -0.00 -0.03 -0.04 2.88 2.81 2r5iH1 ASN 438 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 2r5iH1 ASN 438 HD21 0.00 0.04 0.63 -0.04 7.03 7.67 2r5iH1 ASN 438 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 2r5iH1 LYS 439 H -0.01 0.10 0.06 -0.55 8.42 8.01 2r5iH1 LYS 439 HA -0.00 0.16 0.89 -0.75 4.32 4.61 2r5iH1 LYS 439 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.88 2r5iH1 LYS 439 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 2r5iH1 LYS 439 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2r5iH1 LYS 439 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2r5iH1 LYS 439 HD2 -0.00 0.02 -0.24 -0.04 1.69 1.42 2r5iH1 LYS 439 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2r5iH1 LYS 439 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2r5iH1 LYS 439 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2r5iH1 ASP 440 H 0.00 0.21 0.08 -0.55 8.40 8.15 2r5iH1 ASP 440 HA -0.06 0.20 0.55 -0.75 4.63 4.56 2r5iH1 ASP 440 HB2 0.03 0.11 0.02 -0.04 2.71 2.83 2r5iH1 ASP 440 HB3 0.04 -0.00 0.13 -0.04 2.70 2.83 2r5iH1 PRO 441 HA -0.14 0.10 0.30 -0.51 4.44 4.19 2r5iH1 PRO 441 HB2 -0.45 0.02 0.06 -0.04 2.28 1.87 2r5iH1 PRO 441 HB3 -0.23 0.05 0.12 -0.04 2.02 1.92 2r5iH1 PRO 441 HG2 -0.91 0.03 0.02 -0.04 2.03 1.13 2r5iH1 PRO 441 HG3 -0.35 0.05 0.08 -0.04 2.03 1.77 2r5iH1 PRO 441 HD2 -0.25 0.09 0.19 -0.04 3.68 3.67 2r5iH1 PRO 441 HD3 -0.18 0.27 0.27 -0.04 3.65 3.98 2r5iH1 TYR 442 H -0.04 0.09 -0.67 -0.55 8.29 7.11 2r5iH1 TYR 442 HA 0.07 0.16 0.76 -0.75 4.56 4.80 2r5iH1 TYR 442 HB2 0.24 0.04 -0.07 -0.04 3.06 3.23 2r5iH1 TYR 442 HB3 0.46 0.01 0.08 -0.04 2.98 3.49 2r5iH1 TYR 442 HD2 0.13 0.03 -0.09 -0.04 7.15 7.18 2r5iH1 TYR 442 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.79 2r5iH1 ASP 443 H 0.05 0.46 -0.11 -0.55 8.40 8.25 2r5iH1 ASP 443 HA 0.11 0.10 0.22 -0.75 4.63 4.31 2r5iH1 ASP 443 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 2r5iH1 ASP 443 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 2r5iH1 LYS 444 H 0.04 -0.02 -0.68 -0.55 8.42 7.21 2r5iH1 LYS 444 HA -0.01 0.18 0.70 -0.75 4.32 4.44 2r5iH1 LYS 444 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 2r5iH1 LYS 444 HB3 -0.02 0.00 0.03 -0.04 1.79 1.76 2r5iH1 LYS 444 HG2 0.00 -0.07 -0.14 -0.04 1.46 1.21 2r5iH1 LYS 444 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 2r5iH1 LYS 444 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2r5iH1 LYS 444 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2r5iH1 LYS 444 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.97 2r5iH1 LYS 444 HE3 -0.00 -0.01 -0.19 -0.04 2.99 2.75 2r5iH1 LEU 445 H -0.02 0.15 -0.10 -0.55 8.37 7.85 2r5iH1 LEU 445 HA -0.18 0.05 0.43 -0.75 4.35 3.90 2r5iH1 LEU 445 HB2 -0.55 0.04 -0.03 -0.04 1.64 1.06 2r5iH1 LEU 445 HB3 -0.45 0.01 0.00 -0.04 1.64 1.16 2r5iH1 LEU 445 HG 0.00 -0.13 0.03 -0.04 1.64 1.50 2r5iH1 LEU 445 HD13 0.09 0.00 -0.02 -0.04 0.93 0.95 2r5iH1 LEU 445 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.71 2r5iH1 LYS 446 H -0.27 0.09 0.16 -0.55 8.42 7.84 2r5iH1 LYS 446 HA -0.14 0.16 0.67 -0.75 4.32 4.25 2r5iH1 LYS 446 HB2 -0.11 0.01 0.09 -0.04 1.87 1.82 2r5iH1 LYS 446 HB3 -0.06 0.02 0.03 -0.04 1.79 1.74 2r5iH1 LYS 446 HG2 -0.09 -0.02 0.06 -0.04 1.46 1.37 2r5iH1 LYS 446 HG3 -0.05 0.01 0.03 -0.04 1.46 1.41 2r5iH1 LYS 446 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.60 2r5iH1 LYS 446 HD3 -0.06 0.05 -0.03 -0.04 1.68 1.59 2r5iH1 LYS 446 HE2 -0.04 0.08 -0.03 -0.04 2.99 2.96 2r5iH1 LYS 446 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2r5iH1 PHE 447 H 0.06 0.33 0.25 -0.55 8.34 8.44 2r5iH1 PHE 447 HA 0.06 0.01 0.77 -0.75 4.62 4.70 2r5iH1 PHE 447 HB2 0.08 0.03 -0.08 -0.04 3.15 3.13 2r5iH1 PHE 447 HB3 0.08 -0.01 -0.10 -0.04 3.06 3.00 2r5iH1 PHE 447 HD2 0.11 -0.01 -0.01 -0.04 7.28 7.32 2r5iH1 PHE 447 HE2 0.05 0.05 -0.07 -0.04 7.38 7.37 2r5iH1 PHE 447 HZ -0.24 -0.05 -0.10 -0.04 7.32 6.89 2r5iH1 TRP 448 H 0.28 0.64 0.36 -0.55 7.97 8.70 2r5iH1 TRP 448 HA 0.03 0.14 0.95 -0.75 4.62 4.98 2r5iH1 TRP 448 HB2 -0.18 -0.02 0.10 -0.04 3.23 3.08 2r5iH1 TRP 448 HB3 -0.18 -0.06 0.18 -0.04 3.23 3.13 2r5iH1 TRP 448 HD1 0.10 0.13 -0.31 -0.04 7.22 7.10 2r5iH1 TRP 448 HE1 0.10 -0.00 -0.03 -0.04 10.20 10.23 2r5iH1 TRP 448 HE3 -0.26 -0.03 -0.07 -0.04 7.59 7.19 2r5iH1 TRP 448 HZ2 0.11 -0.07 -0.01 -0.04 7.44 7.42 2r5iH1 TRP 448 HZ3 -0.01 0.04 -0.14 -0.04 7.13 6.98 2r5iH1 TRP 448 HH2 0.12 0.02 -0.33 -0.04 7.19 6.97 2r5iH1 ASN 449 H 0.30 0.21 0.16 -0.55 8.53 8.66 2r5iH1 ASN 449 HA 0.14 0.17 0.71 -0.75 4.76 5.03 2r5iH1 ASN 449 HB2 0.15 -0.02 0.17 -0.04 2.88 3.14 2r5iH1 ASN 449 HB3 0.10 0.00 -0.03 -0.04 2.79 2.82 2r5iH1 ASN 449 HD21 0.11 0.04 0.05 -0.04 7.03 7.19 2r5iH1 ASN 449 HD22 0.09 -0.03 0.12 -0.04 7.74 7.88 2r5iH1 VAL 450 H 0.07 0.62 0.21 -0.55 8.24 8.58 2r5iH1 VAL 450 HA 0.13 0.19 1.02 -0.75 4.13 4.72 2r5iH1 VAL 450 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 2r5iH1 VAL 450 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 2r5iH1 VAL 450 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.67 2r5iH1 ASP 451 H 0.07 0.21 0.10 -0.55 8.40 8.22 2r5iH1 ASP 451 HA -0.00 0.08 0.58 -0.75 4.63 4.53 2r5iH1 ASP 451 HB2 0.03 0.05 0.03 -0.04 2.71 2.79 2r5iH1 ASP 451 HB3 0.04 0.02 0.16 -0.04 2.70 2.89 2r5iH1 LEU 452 H -0.03 0.75 0.33 -0.55 8.37 8.88 2r5iH1 LEU 452 HA 0.05 0.26 0.93 -0.75 4.35 4.83 2r5iH1 LEU 452 HB2 0.03 0.18 -0.02 -0.04 1.64 1.79 2r5iH1 LEU 452 HB3 0.14 -0.07 0.03 -0.04 1.64 1.70 2r5iH1 LEU 452 HG -0.00 0.04 -0.37 -0.04 1.64 1.27 2r5iH1 LEU 452 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.62 2r5iH1 LEU 452 HD23 0.05 -0.01 -0.37 -0.04 0.89 0.52 2r5iH1 LYS 453 H -0.01 0.11 -0.25 -0.55 8.42 7.71 2r5iH1 LYS 453 HA -0.22 0.09 0.02 -0.75 4.32 3.45 2r5iH1 LYS 453 HB2 -0.03 -0.00 0.01 -0.04 1.87 1.81 2r5iH1 LYS 453 HB3 -0.09 0.02 -0.00 -0.04 1.79 1.67 2r5iH1 LYS 453 HG2 -0.11 0.09 -0.40 -0.04 1.46 1.00 2r5iH1 LYS 453 HG3 -0.06 -0.07 -0.13 -0.04 1.46 1.16 2r5iH1 LYS 453 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2r5iH1 LYS 453 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.57 2r5iH1 LYS 453 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 2r5iH1 LYS 453 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 2r5iH1 GLU 454 H 0.03 0.05 -0.26 -0.55 8.60 7.87 2r5iH1 GLU 454 HA 0.08 0.21 0.67 -0.75 4.29 4.49 2r5iH1 GLU 454 HB2 0.06 0.02 0.01 -0.04 2.09 2.15 2r5iH1 GLU 454 HB3 0.07 0.03 0.18 -0.04 1.99 2.23 2r5iH1 GLU 454 HG2 0.03 -0.11 -0.03 -0.04 2.34 2.20 2r5iH1 GLU 454 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 2r5iH1 LYS 455 H 0.16 0.45 -0.41 -0.55 8.42 8.07 2r5iH1 LYS 455 HA 0.13 0.21 0.91 -0.75 4.32 4.82 2r5iH1 LYS 455 HB2 0.13 0.07 -0.01 -0.04 1.87 2.02 2r5iH1 LYS 455 HB3 0.08 -0.06 0.17 -0.04 1.79 1.94 2r5iH1 LYS 455 HG2 0.08 -0.11 -0.67 -0.04 1.46 0.72 2r5iH1 LYS 455 HG3 0.07 0.00 -0.12 -0.04 1.46 1.36 2r5iH1 LYS 455 HD2 0.06 0.23 0.01 -0.04 1.69 1.96 2r5iH1 LYS 455 HD3 0.08 0.03 -0.03 -0.04 1.68 1.73 2r5iH1 LYS 455 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 2r5iH1 LYS 455 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92 2r5iH1 PHE 456 H 0.34 0.12 0.04 -0.55 8.34 8.29 2r5iH1 PHE 456 HA 0.05 0.27 0.80 -0.75 4.62 4.98 2r5iH1 PHE 456 HB2 -0.02 0.01 0.12 -0.04 3.15 3.22 2r5iH1 PHE 456 HB3 0.11 -0.02 -0.07 -0.04 3.06 3.04 2r5iH1 PHE 456 HD2 -0.52 -0.02 -0.11 -0.04 7.28 6.59 2r5iH1 PHE 456 HE2 -1.52 -0.02 -0.13 -0.04 7.38 5.66 2r5iH1 PHE 456 HZ -1.65 -0.02 -0.15 -0.04 7.32 5.47 2r5iH1 SER 457 H 0.17 0.53 0.41 -0.55 8.46 9.03 2r5iH1 SER 457 HA 0.28 0.12 0.75 -0.75 4.49 4.88 2r5iH1 SER 457 HB2 0.15 0.12 -0.18 -0.04 3.95 4.01 2r5iH1 SER 457 HB3 0.04 0.00 -0.01 -0.04 3.93 3.92 2r5iH1 LEU 458 H 0.11 0.14 0.18 -0.55 8.37 8.26 2r5iH1 LEU 458 HA -0.25 0.31 0.92 -0.75 4.35 4.58 2r5iH1 LEU 458 HB2 0.00 -0.03 0.16 -0.04 1.64 1.73 2r5iH1 LEU 458 HB3 -0.06 0.00 0.06 -0.04 1.64 1.60 2r5iH1 LEU 458 HG -0.55 -0.00 -0.09 -0.04 1.64 0.95 2r5iH1 LEU 458 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 2r5iH1 LEU 458 HD23 -0.40 0.05 0.10 -0.04 0.89 0.60 2r5iH1 ASP 459 H 0.10 0.05 -0.02 -0.55 8.40 7.98 2r5iH1 ASP 459 HA 0.05 0.19 0.85 -0.75 4.63 4.97 2r5iH1 ASP 459 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 2r5iH1 ASP 459 HB3 0.03 0.07 0.04 -0.04 2.70 2.79 2r5iH1 LEU 460 H 0.09 0.46 0.11 -0.55 8.37 8.48 2r5iH1 LEU 460 HA 0.17 0.04 0.17 -0.75 4.35 3.98 2r5iH1 LEU 460 HB2 0.13 0.01 0.03 -0.04 1.64 1.76 2r5iH1 LEU 460 HB3 0.16 -0.00 0.01 -0.04 1.64 1.76 2r5iH1 LEU 460 HG 0.10 0.20 0.08 -0.04 1.64 1.97 2r5iH1 LEU 460 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 2r5iH1 LEU 460 HD23 0.06 -0.01 -0.26 -0.04 0.89 0.64 2r5iH1 ASP 461 H 0.06 0.08 -0.31 -0.55 8.40 7.69 2r5iH1 ASP 461 HA 0.03 0.06 0.22 -0.75 4.63 4.18 2r5iH1 ASP 461 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 2r5iH1 ASP 461 HB3 0.01 -0.03 -0.10 -0.04 2.70 2.54 2r5iH1 GLN 462 H 0.01 0.53 -0.72 -0.55 8.47 7.74 2r5iH1 GLN 462 HA -0.17 0.14 0.66 -0.75 4.36 4.24 2r5iH1 GLN 462 HB2 -0.34 0.12 0.02 -0.04 2.15 1.92 2r5iH1 GLN 462 HB3 -0.45 -0.03 0.13 -0.04 2.02 1.62 2r5iH1 GLN 462 HG2 -0.06 -0.13 -0.18 -0.04 2.40 1.99 2r5iH1 GLN 462 HG3 -0.08 -0.05 0.00 -0.04 2.39 2.23 2r5iH1 GLN 462 HE21 -0.10 -0.01 0.00 -0.04 6.97 6.82 2r5iH1 GLN 462 HE22 -0.18 0.00 0.03 -0.04 7.69 7.50 2r5iH1 TYR 463 H 0.03 0.57 -0.21 -0.55 8.29 8.13 2r5iH1 TYR 463 HA -0.09 0.24 0.90 -0.75 4.56 4.85 2r5iH1 TYR 463 HB2 -0.32 -0.10 -0.05 -0.04 3.06 2.55 2r5iH1 TYR 463 HB3 -0.23 -0.04 -0.06 -0.04 2.98 2.62 2r5iH1 TYR 463 HD2 -0.25 0.01 -0.11 -0.04 7.15 6.75 2r5iH1 TYR 463 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 2r5iH1 PRO 464 HA 0.05 0.07 0.30 -0.51 4.44 4.35 2r5iH1 PRO 464 HB2 0.02 0.07 0.05 -0.04 2.28 2.38 2r5iH1 PRO 464 HB3 0.02 0.09 0.10 -0.04 2.02 2.18 2r5iH1 PRO 464 HG2 0.13 -0.22 0.07 -0.04 2.03 1.97 2r5iH1 PRO 464 HG3 0.06 0.14 0.06 -0.04 2.03 2.24 2r5iH1 PRO 464 HD2 0.15 0.16 0.21 -0.04 3.68 4.15 2r5iH1 PRO 464 HD3 0.03 0.18 0.15 -0.04 3.65 3.97 2r5iH1 LEU 465 H 0.10 0.17 -0.08 -0.55 8.37 8.02 2r5iH1 LEU 465 HA 0.08 0.05 0.15 -0.75 4.35 3.87 2r5iH1 LEU 465 HB2 -0.02 0.00 -0.04 -0.04 1.64 1.54 2r5iH1 LEU 465 HB3 0.05 0.04 -0.28 -0.04 1.64 1.41 2r5iH1 LEU 465 HG -0.22 0.02 -0.21 -0.04 1.64 1.19 2r5iH1 LEU 465 HD13 -0.30 -0.02 -0.57 -0.04 0.93 0.00 2r5iH1 LEU 465 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 2r5iH1 GLY 466 H 0.31 0.02 -0.50 -0.55 8.43 7.71 2r5iH1 GLY 466 HA2 0.22 -0.03 0.35 -0.51 4.01 4.04 2r5iH1 GLY 466 HA3 0.21 0.24 0.26 -0.51 4.01 4.21 2r5iH1 ARG 467 H 0.12 0.62 0.01 -0.55 8.46 8.65 2r5iH1 ARG 467 HA 0.06 -0.02 0.17 -0.75 4.34 3.79 2r5iH1 ARG 467 HB2 0.05 -0.03 0.10 -0.04 1.90 1.98 2r5iH1 ARG 467 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 2r5iH1 ARG 467 HG2 0.01 0.03 0.00 -0.04 1.67 1.68 2r5iH1 ARG 467 HG3 0.04 0.19 -0.14 -0.04 1.67 1.72 2r5iH1 ARG 467 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 2r5iH1 ARG 467 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 2r5iH1 LYS 468 H 0.11 0.37 -0.01 -0.55 8.42 8.34 2r5iH1 LYS 468 HA 0.09 -0.02 0.46 -0.75 4.32 4.09 2r5iH1 LYS 468 HB2 0.27 0.15 0.01 -0.04 1.87 2.26 2r5iH1 LYS 468 HB3 0.46 -0.02 -0.10 -0.04 1.79 2.09 2r5iH1 LYS 468 HG2 0.10 -0.01 0.02 -0.04 1.46 1.53 2r5iH1 LYS 468 HG3 0.08 -0.03 0.00 -0.04 1.46 1.46 2r5iH1 LYS 468 HD2 0.04 -0.05 -0.21 -0.04 1.69 1.43 2r5iH1 LYS 468 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 2r5iH1 LYS 468 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2r5iH1 LYS 468 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.83 2r5iH1 PHE 469 H 0.27 0.37 -0.76 -0.55 8.34 7.68 2r5iH1 PHE 469 HA -0.92 0.02 0.31 -0.75 4.62 3.28 2r5iH1 PHE 469 HB2 0.17 -0.04 -0.05 -0.04 3.15 3.18 2r5iH1 PHE 469 HB3 -0.03 0.15 0.12 -0.04 3.06 3.26 2r5iH1 PHE 469 HD2 -0.51 -0.00 -0.15 -0.04 7.28 6.58 2r5iH1 PHE 469 HE2 -0.54 0.02 -0.10 -0.04 7.38 6.72 2r5iH1 PHE 469 HZ -1.69 0.02 -0.10 -0.04 7.32 5.51 2r5iH1 LEU 470 H 0.02 0.53 -0.02 -0.55 8.37 8.35 2r5iH1 LEU 470 HA -0.38 -0.00 0.34 -0.75 4.35 3.56 2r5iH1 LEU 470 HB2 -0.03 0.19 0.15 -0.04 1.64 1.91 2r5iH1 LEU 470 HB3 -0.08 -0.11 -0.02 -0.04 1.64 1.39 2r5iH1 LEU 470 HG 0.14 0.17 0.03 -0.04 1.64 1.95 2r5iH1 LEU 470 HD13 0.04 -0.05 -0.07 -0.04 0.93 0.81 2r5iH1 LEU 470 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 2r5iH1 VAL 471 H -0.14 0.33 -0.44 -0.55 8.24 7.43 2r5iH1 VAL 471 HA -0.13 0.09 0.30 -0.75 4.13 3.64 2r5iH1 VAL 471 HB -0.08 0.12 0.16 -0.04 2.12 2.28 2r5iH1 VAL 471 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.70 2r5iH1 VAL 471 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 2r5iH1 GLN 472 H -0.33 0.52 -0.05 -0.55 8.47 8.06 2r5iH1 GLN 472 HA -0.26 -0.01 0.32 -0.75 4.36 3.66 2r5iH1 GLN 472 HB2 -0.40 -0.03 0.13 -0.04 2.15 1.81 2r5iH1 GLN 472 HB3 -1.03 0.13 0.11 -0.04 2.02 1.18 2r5iH1 GLN 472 HG2 -0.38 -0.03 0.09 -0.04 2.40 2.04 2r5iH1 GLN 472 HG3 -0.63 -0.05 0.03 -0.04 2.39 1.69 2r5iH1 GLN 472 HE21 -0.27 0.01 -0.06 -0.04 6.97 6.62 2r5iH1 GLN 472 HE22 -0.37 -0.04 -0.02 -0.04 7.69 7.22 2r5iH1 ALA 473 H -0.55 0.26 -0.88 -0.55 8.40 6.68 2r5iH1 ALA 473 HA -0.41 0.10 0.55 -0.75 4.34 3.82 2r5iH1 ALA 473 HB3 -0.66 -0.01 0.03 -0.04 1.41 0.73 2r5iH1 GLY 474 H -0.24 0.66 -0.36 -0.55 8.43 7.94 2r5iH1 GLY 474 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.70 2r5iH1 GLY 474 HA3 -0.12 0.13 0.96 -0.51 4.01 4.47 2r5iH1 LEU 475 H -0.12 0.18 -0.19 -0.55 8.37 7.69 2r5iH1 LEU 475 HA -0.06 0.07 0.26 -0.75 4.35 3.86 2r5iH1 LEU 475 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.58 2r5iH1 LEU 475 HB3 -0.05 -0.01 0.06 -0.04 1.64 1.60 2r5iH1 LEU 475 HG -0.10 0.04 0.00 -0.04 1.64 1.54 2r5iH1 LEU 475 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2r5iH1 LEU 475 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.70