============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 4 1.000 -4.777 39.188 22.181 -99.200 -91.000 HIS 12 0.900 1.949 27.377 35.774 -99.200 -91.000 HIS 14 0.900 5.178 22.488 34.745 -99.200 -91.000 TYR 26 0.840 15.862 11.250 16.613 -99.200 -91.000 PHE 27 1.000 16.242 12.581 21.266 -99.200 -91.000 PHE 58 1.000 -0.650 16.873 34.723 -99.200 -91.000 PHE 62 1.000 4.660 15.429 33.260 -99.200 -91.000 TYR 64 0.840 1.964 6.079 29.838 -99.200 -91.000 TYR 65 0.840 6.397 12.838 28.366 -99.200 -91.000 TYR 81 0.840 16.427 25.059 17.688 -99.200 -91.000 PHE 83 1.000 8.492 26.047 25.730 -99.200 -91.000 TYR 94 0.840 9.668 36.885 29.256 -99.200 -91.000 TYR 99 0.840 14.593 22.983 33.234 -99.200 -91.000 HIS 102 0.900 17.468 18.500 41.382 -99.200 -91.000 TRP 114 1.040 12.659 9.849 34.786 -99.200 -91.000 TRP6 114 1.020 10.356 10.271 35.224 -99.200 -91.000 PHE 141 1.000 12.914 28.583 15.746 -99.200 -91.000 HIS 154 0.900 7.849 11.816 47.033 -99.200 -91.000 TRP 158 1.040 16.151 15.618 44.344 -99.200 -91.000 TRP6 158 1.020 14.696 14.847 42.647 -99.200 -91.000 TYR 169 0.840 23.571 27.304 35.203 -99.200 -91.000 PHE 191 1.000 6.944 17.637 52.726 -99.200 -91.000 HIS 194 0.900 9.661 21.264 48.912 -99.200 -91.000 TYR 198 0.840 9.818 28.730 47.321 -99.200 -91.000 HIS 207 0.900 12.426 37.992 40.310 -99.200 -91.000 HIS 211 0.900 3.238 24.483 39.511 -99.200 -91.000 TYR 237 0.840 -6.988 27.620 38.361 -99.200 -91.000 HIS 238 0.900 -9.203 24.612 44.481 -99.200 -91.000 TYR 246 0.840 -10.352 36.939 44.743 -99.200 -91.000 HIS 255 0.900 0.559 37.298 36.921 -99.200 -91.000 PHE 256 1.000 -4.539 35.057 42.260 -99.200 -91.000 TRP 261 1.040 -7.339 21.666 27.142 -99.200 -91.000 TRP6 261 1.020 -9.573 20.952 27.378 -99.200 -91.000 TYR 264 0.840 -12.844 19.422 31.198 -99.200 -91.000 TRP 269 1.040 -13.861 25.169 36.487 -99.200 -91.000 TRP6 269 1.020 -14.212 24.844 34.162 -99.200 -91.000 HIS 275 0.900 -11.188 28.443 35.492 -99.200 -91.000 PHE 280 1.000 -8.340 34.461 39.728 -99.200 -91.000 TYR 287 0.840 -6.869 37.089 34.466 -99.200 -91.000 PHE 297 1.000 -2.879 19.411 30.859 -99.200 -91.000 TYR 305 0.840 -4.758 33.814 24.983 -99.200 -91.000 PHE 314 1.000 -11.527 35.771 30.142 -99.200 -91.000 PHE 319 1.000 -8.672 36.793 24.659 -99.200 -91.000 PHE 331 1.000 8.961 35.803 38.886 -99.200 -91.000 TYR 345 0.840 0.830 49.801 27.127 -99.200 -91.000 TYR 348 0.840 -1.076 43.902 23.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uioA1 THR 4 HA -0.01 -0.01 0.18 -0.75 4.39 3.80 1uioA1 THR 4 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 1uioA1 THR 4 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 1uioA1 PRO 5 HA -0.01 -0.05 0.41 -0.51 4.44 4.27 1uioA1 PRO 5 HB2 -0.05 -0.02 -0.09 -0.04 2.28 2.07 1uioA1 PRO 5 HB3 -0.07 -0.00 -0.04 -0.04 2.02 1.87 1uioA1 PRO 5 HG2 -0.05 0.07 0.04 -0.04 2.03 2.04 1uioA1 PRO 5 HG3 -0.04 0.03 0.05 -0.04 2.03 2.02 1uioA1 PRO 5 HD2 -0.03 0.07 0.13 -0.04 3.68 3.81 1uioA1 PRO 5 HD3 -0.03 0.24 0.14 -0.04 3.65 3.97 1uioA1 ALA 6 H 0.03 0.05 0.13 -0.55 8.40 8.06 1uioA1 ALA 6 HA 0.15 0.17 0.47 -0.75 4.34 4.38 1uioA1 ALA 6 HB3 0.20 -0.01 -0.06 -0.04 1.41 1.50 1uioA1 PHE 7 H -0.00 0.06 -0.28 -0.55 8.34 7.57 1uioA1 PHE 7 HA 0.06 0.15 0.61 -0.75 4.62 4.68 1uioA1 PHE 7 HB2 -0.40 -0.00 -0.22 -0.04 3.15 2.49 1uioA1 PHE 7 HB3 -0.68 -0.03 0.11 -0.04 3.06 2.42 1uioA1 PHE 7 HD2 -0.07 0.01 0.01 -0.04 7.28 7.18 1uioA1 PHE 7 HE2 -0.01 0.11 -0.05 -0.04 7.38 7.39 1uioA1 PHE 7 HZ -0.46 0.01 -0.12 -0.04 7.32 6.71 1uioA1 ASN 8 H -0.15 0.22 -0.14 -0.55 8.53 7.91 1uioA1 ASN 8 HA -0.22 0.15 0.55 -0.75 4.76 4.48 1uioA1 ASN 8 HB2 -0.09 -0.01 0.03 -0.04 2.88 2.77 1uioA1 ASN 8 HB3 -0.12 -0.00 0.18 -0.04 2.79 2.81 1uioA1 ASN 8 HD21 -0.06 -0.00 0.01 -0.04 7.03 6.94 1uioA1 ASN 8 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1uioA1 LYS 9 H -0.57 0.58 0.02 -0.55 8.42 7.90 1uioA1 LYS 9 HA -0.23 0.10 0.58 -0.75 4.32 4.02 1uioA1 LYS 9 HB2 -1.71 -0.02 -0.16 -0.04 1.87 -0.06 1uioA1 LYS 9 HB3 -0.19 0.07 0.03 -0.04 1.79 1.66 1uioA1 LYS 9 HG2 -0.61 -0.08 -0.67 -0.04 1.46 0.06 1uioA1 LYS 9 HG3 -0.69 -0.07 -0.14 -0.04 1.46 0.51 1uioA1 LYS 9 HD2 -0.07 0.06 0.03 -0.04 1.69 1.67 1uioA1 LYS 9 HD3 -0.14 0.08 0.13 -0.04 1.68 1.71 1uioA1 LYS 9 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1uioA1 LYS 9 HE3 -0.11 0.02 0.00 -0.04 2.99 2.86 1uioA1 PRO 10 HA 0.00 0.17 0.38 -0.51 4.44 4.48 1uioA1 PRO 10 HB2 0.02 -0.02 0.00 -0.04 2.28 2.23 1uioA1 PRO 10 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1uioA1 PRO 10 HG2 -0.02 0.03 0.04 -0.04 2.03 2.05 1uioA1 PRO 10 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1uioA1 PRO 10 HD2 0.27 0.09 0.10 -0.04 3.68 4.10 1uioA1 PRO 10 HD3 0.01 0.11 0.19 -0.04 3.65 3.91 1uioA1 LYS 11 H 0.04 0.23 0.46 -0.55 8.42 8.61 1uioA1 LYS 11 HA 0.21 0.17 0.82 -0.75 4.32 4.77 1uioA1 LYS 11 HB2 0.02 -0.04 -0.00 -0.04 1.87 1.81 1uioA1 LYS 11 HB3 0.11 -0.10 0.10 -0.04 1.79 1.87 1uioA1 LYS 11 HG2 0.13 -0.05 0.01 -0.04 1.46 1.51 1uioA1 LYS 11 HG3 -0.01 0.39 -0.29 -0.04 1.46 1.51 1uioA1 LYS 11 HD2 -0.16 -0.07 -0.08 -0.04 1.69 1.34 1uioA1 LYS 11 HD3 -0.72 -0.17 -0.02 -0.04 1.68 0.74 1uioA1 LYS 11 HE2 -0.42 -0.28 0.03 -0.04 2.99 2.29 1uioA1 LYS 11 HE3 -0.30 0.16 0.16 -0.04 2.99 2.96 1uioA1 VAL 12 H 0.16 0.26 0.22 -0.55 8.24 8.32 1uioA1 VAL 12 HA 0.13 0.28 1.02 -0.75 4.13 4.80 1uioA1 VAL 12 HB 0.12 -0.02 0.16 -0.04 2.12 2.35 1uioA1 VAL 12 HG13 0.17 -0.01 -0.32 -0.04 0.97 0.77 1uioA1 VAL 12 HG23 0.12 0.00 -0.13 -0.04 0.95 0.90 1uioA1 GLU 13 H 0.05 0.59 0.30 -0.55 8.60 9.00 1uioA1 GLU 13 HA 0.13 0.15 0.96 -0.75 4.29 4.78 1uioA1 GLU 13 HB2 0.10 0.07 -0.03 -0.04 2.09 2.20 1uioA1 GLU 13 HB3 0.08 0.03 0.08 -0.04 1.99 2.14 1uioA1 GLU 13 HG2 0.16 -0.01 -0.27 -0.04 2.34 2.17 1uioA1 GLU 13 HG3 0.16 -0.07 0.09 -0.04 2.34 2.48 1uioA1 LEU 14 H 0.13 0.13 0.07 -0.55 8.37 8.15 1uioA1 LEU 14 HA 0.02 0.15 0.79 -0.75 4.35 4.56 1uioA1 LEU 14 HB2 0.14 -0.04 -0.05 -0.04 1.64 1.65 1uioA1 LEU 14 HB3 0.09 -0.00 -0.13 -0.04 1.64 1.55 1uioA1 LEU 14 HG -0.13 0.04 -0.15 -0.04 1.64 1.35 1uioA1 LEU 14 HD13 0.05 0.01 -0.31 -0.04 0.93 0.64 1uioA1 LEU 14 HD23 -0.07 0.05 -0.18 -0.04 0.89 0.65 1uioA1 HIS 15 H 0.20 0.01 -0.06 -0.55 8.41 8.01 1uioA1 HIS 15 HA 0.01 0.26 0.86 -0.75 4.63 5.01 1uioA1 HIS 15 HB2 0.05 0.05 -0.27 -0.04 3.26 3.05 1uioA1 HIS 15 HB3 0.10 -0.05 0.00 -0.04 3.20 3.20 1uioA1 HIS 15 HD2 0.19 -0.11 -0.31 -0.04 6.97 6.70 1uioA1 HIS 15 HE1 -0.69 -0.08 -0.08 -0.04 7.75 6.85 1uioA1 VAL 16 H -0.01 0.46 0.05 -0.55 8.24 8.19 1uioA1 VAL 16 HA 0.30 0.04 0.71 -0.75 4.13 4.43 1uioA1 VAL 16 HB 0.28 -0.15 -0.10 -0.04 2.12 2.10 1uioA1 VAL 16 HG13 0.30 0.01 -0.18 -0.04 0.97 1.06 1uioA1 VAL 16 HG23 0.40 0.04 -0.27 -0.04 0.95 1.08 1uioA1 HIS 17 H 0.43 0.99 0.27 -0.55 8.41 9.56 1uioA1 HIS 17 HA 0.12 0.21 0.85 -0.75 4.63 5.05 1uioA1 HIS 17 HB2 0.32 0.10 0.15 -0.04 3.26 3.79 1uioA1 HIS 17 HB3 0.26 -0.10 0.00 -0.04 3.20 3.32 1uioA1 HIS 17 HD2 0.39 0.02 -0.16 -0.04 6.97 7.17 1uioA1 HIS 17 HE1 0.17 -0.06 -0.12 -0.04 7.75 7.70 1uioA1 LEU 18 H 0.09 0.85 0.32 -0.55 8.37 9.08 1uioA1 LEU 18 HA -0.17 0.14 0.39 -0.75 4.35 3.95 1uioA1 LEU 18 HB2 -0.25 0.04 -0.01 -0.04 1.64 1.38 1uioA1 LEU 18 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 1uioA1 LEU 18 HG -0.08 -0.03 -0.38 -0.04 1.64 1.11 1uioA1 LEU 18 HD13 -0.16 0.01 -0.15 -0.04 0.93 0.60 1uioA1 LEU 18 HD23 -0.35 0.01 -0.14 -0.04 0.89 0.37 1uioA1 ASP 19 H 0.24 0.08 -0.12 -0.55 8.40 8.04 1uioA1 ASP 19 HA 0.20 0.18 0.32 -0.75 4.63 4.58 1uioA1 ASP 19 HB2 0.33 0.06 0.09 -0.04 2.71 3.15 1uioA1 ASP 19 HB3 0.18 0.05 0.02 -0.04 2.70 2.91 1uioA1 GLY 20 H 0.31 0.32 -0.94 -0.55 8.43 7.58 1uioA1 GLY 20 HA2 0.15 0.16 0.62 -0.51 4.01 4.43 1uioA1 GLY 20 HA3 0.32 -0.06 0.26 -0.51 4.01 4.02 1uioA1 ALA 21 H 0.18 0.47 -0.42 -0.55 8.40 8.08 1uioA1 ALA 21 HA 0.13 -0.02 0.77 -0.75 4.34 4.47 1uioA1 ALA 21 HB3 0.37 0.01 -0.03 -0.04 1.41 1.72 1uioA1 ILE 22 H -0.02 0.11 -0.13 -0.55 8.25 7.66 1uioA1 ILE 22 HA 0.06 0.21 0.78 -0.75 4.18 4.48 1uioA1 ILE 22 HB -0.18 -0.02 -0.09 -0.04 1.89 1.56 1uioA1 ILE 22 HG12 0.07 0.10 -0.13 -0.04 1.49 1.49 1uioA1 ILE 22 HG13 0.08 -0.09 -0.29 -0.04 1.21 0.86 1uioA1 ILE 22 HG23 0.02 0.03 -0.09 -0.04 0.93 0.85 1uioA1 ILE 22 HD13 0.11 -0.00 -0.11 -0.04 0.88 0.84 1uioA1 LYS 23 H 0.02 0.16 0.06 -0.55 8.42 8.11 1uioA1 LYS 23 HA -0.02 0.24 0.60 -0.75 4.32 4.38 1uioA1 LYS 23 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1uioA1 LYS 23 HB3 -0.01 -0.17 -0.02 -0.04 1.79 1.55 1uioA1 LYS 23 HG2 -0.02 0.05 0.00 -0.04 1.46 1.45 1uioA1 LYS 23 HG3 -0.00 0.08 -0.06 -0.04 1.46 1.43 1uioA1 LYS 23 HD2 -0.02 0.09 -0.03 -0.04 1.69 1.69 1uioA1 LYS 23 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1uioA1 LYS 23 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.95 1uioA1 LYS 23 HE3 -0.01 -0.17 -0.06 -0.04 2.99 2.70 1uioA1 PRO 24 HA -0.07 0.11 0.33 -0.51 4.44 4.30 1uioA1 PRO 24 HB2 -0.03 -0.04 0.12 -0.04 2.28 2.29 1uioA1 PRO 24 HB3 -0.04 0.07 0.11 -0.04 2.02 2.12 1uioA1 PRO 24 HG2 -0.03 0.11 0.08 -0.04 2.03 2.14 1uioA1 PRO 24 HG3 -0.07 0.11 0.05 -0.04 2.03 2.08 1uioA1 PRO 24 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1uioA1 PRO 24 HD3 -0.04 0.30 0.28 -0.04 3.65 4.14 1uioA1 GLU 25 H -0.01 0.16 -0.30 -0.55 8.60 7.90 1uioA1 GLU 25 HA 0.00 0.05 0.22 -0.75 4.29 3.81 1uioA1 GLU 25 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1uioA1 GLU 25 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1uioA1 GLU 25 HG2 -0.01 0.09 0.00 -0.04 2.34 2.38 1uioA1 GLU 25 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1uioA1 THR 26 H 0.02 0.29 -0.38 -0.55 8.28 7.65 1uioA1 THR 26 HA 0.03 0.11 0.59 -0.75 4.39 4.37 1uioA1 THR 26 HB 0.09 0.06 0.07 -0.04 4.32 4.49 1uioA1 THR 26 HG23 0.28 0.01 -0.07 -0.04 1.22 1.40 1uioA1 ILE 27 H 0.04 0.38 -0.16 -0.55 8.25 7.95 1uioA1 ILE 27 HA 0.15 0.09 0.34 -0.75 4.18 4.00 1uioA1 ILE 27 HB -0.02 0.08 0.16 -0.04 1.89 2.07 1uioA1 ILE 27 HG12 -0.05 0.03 -0.10 -0.04 1.49 1.33 1uioA1 ILE 27 HG13 -0.06 0.01 -0.14 -0.04 1.21 0.98 1uioA1 ILE 27 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1uioA1 ILE 27 HD13 -0.41 -0.02 -0.19 -0.04 0.88 0.22 1uioA1 LEU 28 H 0.03 0.65 -0.01 -0.55 8.37 8.49 1uioA1 LEU 28 HA 0.01 0.04 0.23 -0.75 4.35 3.88 1uioA1 LEU 28 HB2 0.01 0.08 0.03 -0.04 1.64 1.72 1uioA1 LEU 28 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 1uioA1 LEU 28 HG -0.01 0.03 -0.04 -0.04 1.64 1.59 1uioA1 LEU 28 HD13 -0.01 -0.05 -0.28 -0.04 0.93 0.56 1uioA1 LEU 28 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 1uioA1 TYR 29 H 0.09 0.30 -0.48 -0.55 8.29 7.65 1uioA1 TYR 29 HA -0.13 -0.03 0.31 -0.75 4.56 3.96 1uioA1 TYR 29 HB2 -0.17 0.05 0.16 -0.04 3.06 3.07 1uioA1 TYR 29 HB3 -0.30 0.06 0.17 -0.04 2.98 2.87 1uioA1 TYR 29 HD2 -1.06 0.03 -0.09 -0.04 7.15 5.98 1uioA1 TYR 29 HE2 -0.41 -0.01 -0.04 -0.04 6.85 6.35 1uioA1 PHE 30 H 0.16 0.53 -0.19 -0.55 8.34 8.28 1uioA1 PHE 30 HA -0.10 0.02 0.63 -0.75 4.62 4.42 1uioA1 PHE 30 HB2 0.07 0.05 0.07 -0.04 3.15 3.29 1uioA1 PHE 30 HB3 0.03 0.21 0.08 -0.04 3.06 3.34 1uioA1 PHE 30 HD2 0.10 0.10 0.01 -0.04 7.28 7.45 1uioA1 PHE 30 HE2 0.12 -0.05 -0.05 -0.04 7.38 7.36 1uioA1 PHE 30 HZ 0.08 -0.01 -0.21 -0.04 7.32 7.14 1uioA1 GLY 31 H 0.07 0.51 -0.12 -0.55 8.43 8.34 1uioA1 GLY 31 HA2 0.04 0.03 0.44 -0.51 4.01 4.01 1uioA1 GLY 31 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 1uioA1 LYS 32 H -0.06 0.44 -0.03 -0.55 8.42 8.22 1uioA1 LYS 32 HA -0.05 0.02 0.38 -0.75 4.32 3.92 1uioA1 LYS 32 HB2 -0.16 0.07 0.19 -0.04 1.87 1.93 1uioA1 LYS 32 HB3 -0.10 -0.03 0.07 -0.04 1.79 1.69 1uioA1 LYS 32 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.39 1uioA1 LYS 32 HG3 -0.05 0.14 0.11 -0.04 1.46 1.63 1uioA1 LYS 32 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1uioA1 LYS 32 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1uioA1 LYS 32 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 1uioA1 LYS 32 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1uioA1 LYS 33 H -0.28 0.52 0.00 -0.55 8.42 8.10 1uioA1 LYS 33 HA -0.18 -0.05 0.23 -0.75 4.32 3.57 1uioA1 LYS 33 HB2 -0.77 0.23 0.23 -0.04 1.87 1.51 1uioA1 LYS 33 HB3 -0.15 0.03 0.11 -0.04 1.79 1.74 1uioA1 LYS 33 HG2 -0.16 -0.02 0.09 -0.04 1.46 1.33 1uioA1 LYS 33 HG3 -0.45 -0.06 0.03 -0.04 1.46 0.94 1uioA1 LYS 33 HD2 0.14 -0.05 -0.04 -0.04 1.69 1.70 1uioA1 LYS 33 HD3 0.05 0.08 -0.17 -0.04 1.68 1.59 1uioA1 LYS 33 HE2 0.10 -0.04 -0.01 -0.04 2.99 2.99 1uioA1 LYS 33 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1uioA1 ARG 34 H 0.00 0.60 -0.26 -0.55 8.46 8.25 1uioA1 ARG 34 HA 0.02 0.06 0.83 -0.75 4.34 4.49 1uioA1 ARG 34 HB2 0.05 0.08 0.07 -0.04 1.90 2.06 1uioA1 ARG 34 HB3 0.04 -0.07 0.10 -0.04 1.80 1.82 1uioA1 ARG 34 HG2 0.09 -0.13 0.01 -0.04 1.67 1.60 1uioA1 ARG 34 HG3 0.18 -0.03 0.06 -0.04 1.67 1.83 1uioA1 ARG 34 HD2 0.04 -0.10 0.07 -0.04 3.22 3.19 1uioA1 ARG 34 HD3 0.06 0.11 0.07 -0.04 3.22 3.41 1uioA1 GLY 35 H -0.02 0.44 -0.13 -0.55 8.43 8.18 1uioA1 GLY 35 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.82 1uioA1 GLY 35 HA3 -0.00 -0.05 0.48 -0.51 4.01 3.92 1uioA1 ILE 36 H 0.01 0.59 0.22 -0.55 8.25 8.52 1uioA1 ILE 36 HA 0.02 0.11 0.78 -0.75 4.18 4.33 1uioA1 ILE 36 HB 0.03 -0.08 -0.01 -0.04 1.89 1.79 1uioA1 ILE 36 HG12 0.02 0.07 -0.21 -0.04 1.49 1.33 1uioA1 ILE 36 HG13 0.03 -0.04 -0.30 -0.04 1.21 0.85 1uioA1 ILE 36 HG23 0.02 0.03 -0.17 -0.04 0.93 0.77 1uioA1 ILE 36 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1uioA1 ALA 37 H 0.02 0.12 0.08 -0.55 8.40 8.07 1uioA1 ALA 37 HA 0.01 0.12 0.68 -0.75 4.34 4.40 1uioA1 ALA 37 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 1uioA1 LEU 38 H 0.01 0.16 0.20 -0.55 8.37 8.20 1uioA1 LEU 38 HA 0.04 0.39 0.95 -0.75 4.35 4.98 1uioA1 LEU 38 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 1uioA1 LEU 38 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.55 1uioA1 LEU 38 HG 0.03 -0.12 -0.09 -0.04 1.64 1.42 1uioA1 LEU 38 HD13 0.06 0.07 -0.08 -0.04 0.93 0.94 1uioA1 LEU 38 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 1uioA1 PRO 39 HA -0.03 0.10 0.35 -0.51 4.44 4.34 1uioA1 PRO 39 HB2 -0.31 0.01 0.12 -0.04 2.28 2.06 1uioA1 PRO 39 HB3 -0.22 0.03 0.10 -0.04 2.02 1.90 1uioA1 PRO 39 HG2 -0.26 -0.02 -0.04 -0.04 2.03 1.67 1uioA1 PRO 39 HG3 -0.83 0.03 0.04 -0.04 2.03 1.23 1uioA1 PRO 39 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1uioA1 PRO 39 HD3 0.10 0.21 0.22 -0.04 3.65 4.13 1uioA1 ALA 40 H -0.04 0.21 -0.72 -0.55 8.40 7.30 1uioA1 ALA 40 HA -0.04 0.10 0.39 -0.75 4.34 4.04 1uioA1 ALA 40 HB3 -0.06 0.01 -0.17 -0.04 1.41 1.15 1uioA1 ASP 41 H -0.02 0.14 0.10 -0.55 8.40 8.07 1uioA1 ASP 41 HA -0.02 0.25 0.83 -0.75 4.63 4.95 1uioA1 ASP 41 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1uioA1 ASP 41 HB3 -0.01 0.03 0.19 -0.04 2.70 2.86 1uioA1 THR 42 H -0.02 0.24 -0.13 -0.55 8.28 7.82 1uioA1 THR 42 HA -0.01 0.19 0.77 -0.75 4.39 4.58 1uioA1 THR 42 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 1uioA1 THR 42 HG23 -0.01 -0.17 -0.03 -0.04 1.22 0.97 1uioA1 VAL 43 H -0.01 0.27 0.11 -0.55 8.24 8.06 1uioA1 VAL 43 HA -0.02 0.10 0.31 -0.75 4.13 3.77 1uioA1 VAL 43 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1uioA1 VAL 43 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 1uioA1 VAL 43 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1uioA1 GLU 44 H -0.01 0.07 -0.20 -0.55 8.60 7.91 1uioA1 GLU 44 HA -0.01 0.14 0.25 -0.75 4.29 3.92 1uioA1 GLU 44 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.02 1uioA1 GLU 44 HB3 -0.00 0.11 -0.03 -0.04 1.99 2.02 1uioA1 GLU 44 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 1uioA1 GLU 44 HG3 -0.00 0.07 0.01 -0.04 2.34 2.37 1uioA1 GLU 45 H -0.02 0.03 -0.19 -0.55 8.60 7.88 1uioA1 GLU 45 HA -0.02 0.16 0.48 -0.75 4.29 4.15 1uioA1 GLU 45 HB2 -0.02 -0.11 0.10 -0.04 2.09 2.02 1uioA1 GLU 45 HB3 -0.04 0.06 -0.05 -0.04 1.99 1.93 1uioA1 GLU 45 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.24 1uioA1 GLU 45 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1uioA1 LEU 46 H -0.03 0.66 -0.18 -0.55 8.37 8.28 1uioA1 LEU 46 HA -0.08 0.04 0.34 -0.75 4.35 3.90 1uioA1 LEU 46 HB2 -0.04 0.03 -0.08 -0.04 1.64 1.52 1uioA1 LEU 46 HB3 -0.04 0.08 0.14 -0.04 1.64 1.78 1uioA1 LEU 46 HG -0.06 -0.01 -0.08 -0.04 1.64 1.45 1uioA1 LEU 46 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.83 1uioA1 LEU 46 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 1uioA1 ARG 47 H -0.03 0.56 -0.23 -0.55 8.46 8.21 1uioA1 ARG 47 HA -0.03 -0.02 0.33 -0.75 4.34 3.86 1uioA1 ARG 47 HB2 -0.01 0.14 0.15 -0.04 1.90 2.14 1uioA1 ARG 47 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1uioA1 ARG 47 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.63 1uioA1 ARG 47 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 1uioA1 ARG 47 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1uioA1 ARG 47 HD3 0.01 0.06 0.00 -0.04 3.22 3.26 1uioA1 ASN 48 H -0.02 0.22 -0.26 -0.55 8.53 7.92 1uioA1 ASN 48 HA 0.01 0.09 0.52 -0.75 4.76 4.62 1uioA1 ASN 48 HB2 -0.02 0.04 0.03 -0.04 2.88 2.88 1uioA1 ASN 48 HB3 -0.00 -0.01 -0.01 -0.04 2.79 2.72 1uioA1 ASN 48 HD21 0.00 -0.06 -0.07 -0.04 7.03 6.86 1uioA1 ASN 48 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1uioA1 ILE 49 H -0.08 0.30 -0.25 -0.55 8.25 7.68 1uioA1 ILE 49 HA -0.10 0.07 0.66 -0.75 4.18 4.05 1uioA1 ILE 49 HB -0.28 -0.05 0.16 -0.04 1.89 1.68 1uioA1 ILE 49 HG12 -0.11 0.49 0.10 -0.04 1.49 1.93 1uioA1 ILE 49 HG13 -0.18 -0.02 -0.13 -0.04 1.21 0.84 1uioA1 ILE 49 HG23 -0.71 -0.02 -0.03 -0.04 0.93 0.12 1uioA1 ILE 49 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.69 1uioA1 ILE 50 H -0.10 0.47 0.11 -0.55 8.25 8.19 1uioA1 ILE 50 HA 0.16 -0.01 0.41 -0.75 4.18 3.98 1uioA1 ILE 50 HB -0.05 0.02 0.06 -0.04 1.89 1.88 1uioA1 ILE 50 HG12 0.28 -0.01 0.03 -0.04 1.49 1.74 1uioA1 ILE 50 HG13 -0.04 0.01 0.09 -0.04 1.21 1.22 1uioA1 ILE 50 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1uioA1 ILE 50 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.63 1uioA1 GLY 51 H -0.01 0.22 -0.21 -0.55 8.43 7.89 1uioA1 GLY 51 HA2 0.02 0.03 0.45 -0.51 4.01 4.00 1uioA1 GLY 51 HA3 0.04 0.11 0.34 -0.51 4.01 3.99 1uioA1 MET 52 H 0.10 0.44 0.27 -0.55 8.47 8.73 1uioA1 MET 52 HA 0.06 0.14 0.76 -0.75 4.52 4.72 1uioA1 MET 52 HB2 0.05 -0.04 0.11 -0.04 2.15 2.23 1uioA1 MET 52 HB3 0.08 0.08 0.10 -0.04 2.03 2.25 1uioA1 MET 52 HG2 0.11 0.15 0.04 -0.04 2.63 2.88 1uioA1 MET 52 HG3 0.21 -0.07 0.06 -0.04 2.56 2.72 1uioA1 MET 52 HE3 0.07 0.00 0.03 -0.04 2.10 2.16 1uioA1 ASP 53 H 0.06 0.13 0.18 -0.55 8.40 8.22 1uioA1 ASP 53 HA 0.15 0.24 0.74 -0.75 4.63 5.01 1uioA1 ASP 53 HB2 0.15 -0.03 0.17 -0.04 2.71 2.96 1uioA1 ASP 53 HB3 0.16 0.06 0.06 -0.04 2.70 2.95 1uioA1 LYS 54 H -0.01 0.16 0.15 -0.55 8.42 8.17 1uioA1 LYS 54 HA -0.04 0.22 0.98 -0.75 4.32 4.73 1uioA1 LYS 54 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1uioA1 LYS 54 HB3 -0.04 0.10 0.03 -0.04 1.79 1.84 1uioA1 LYS 54 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 1uioA1 LYS 54 HG3 0.05 -0.04 -0.43 -0.04 1.46 1.00 1uioA1 LYS 54 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1uioA1 LYS 54 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1uioA1 LYS 54 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1uioA1 LYS 54 HE3 0.03 0.00 -0.02 -0.04 2.99 2.97 1uioA1 PRO 55 HA -0.35 0.01 0.39 -0.51 4.44 3.98 1uioA1 PRO 55 HB2 -0.23 -0.02 0.03 -0.04 2.28 2.01 1uioA1 PRO 55 HB3 -0.37 0.07 0.10 -0.04 2.02 1.77 1uioA1 PRO 55 HG2 -0.48 -0.01 0.09 -0.04 2.03 1.59 1uioA1 PRO 55 HG3 -1.48 0.09 -0.05 -0.04 2.03 0.54 1uioA1 PRO 55 HD2 -0.17 0.07 0.20 -0.04 3.68 3.75 1uioA1 PRO 55 HD3 -0.38 0.15 0.16 -0.04 3.65 3.55 1uioA1 LEU 56 H -0.11 0.19 -0.11 -0.55 8.37 7.80 1uioA1 LEU 56 HA -0.03 0.14 0.68 -0.75 4.35 4.39 1uioA1 LEU 56 HB2 0.03 0.19 0.04 -0.04 1.64 1.86 1uioA1 LEU 56 HB3 0.07 -0.33 0.26 -0.04 1.64 1.61 1uioA1 LEU 56 HG 0.03 -0.13 0.05 -0.04 1.64 1.54 1uioA1 LEU 56 HD13 0.01 0.05 0.01 -0.04 0.93 0.96 1uioA1 LEU 56 HD23 0.08 -0.02 -0.19 -0.04 0.89 0.72 1uioA1 SER 57 H 0.06 0.18 0.22 -0.55 8.46 8.38 1uioA1 SER 57 HA 0.01 0.36 0.64 -0.75 4.49 4.75 1uioA1 SER 57 HB2 0.03 -0.04 0.19 -0.04 3.95 4.08 1uioA1 SER 57 HB3 0.01 0.18 -0.05 -0.04 3.93 4.03 1uioA1 LEU 58 H 0.06 0.21 0.18 -0.55 8.37 8.28 1uioA1 LEU 58 HA 0.25 0.15 0.60 -0.75 4.35 4.60 1uioA1 LEU 58 HB2 0.09 0.10 0.10 -0.04 1.64 1.89 1uioA1 LEU 58 HB3 0.08 -0.02 0.15 -0.04 1.64 1.81 1uioA1 LEU 58 HG 0.17 -0.03 -0.15 -0.04 1.64 1.58 1uioA1 LEU 58 HD13 0.25 0.02 0.03 -0.04 0.93 1.19 1uioA1 LEU 58 HD23 0.07 0.02 0.08 -0.04 0.89 1.02 1uioA1 PRO 59 HA 0.03 0.04 0.40 -0.51 4.44 4.40 1uioA1 PRO 59 HB2 0.02 0.10 0.04 -0.04 2.28 2.40 1uioA1 PRO 59 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1uioA1 PRO 59 HG2 0.02 0.13 0.06 -0.04 2.03 2.20 1uioA1 PRO 59 HG3 0.02 -0.07 0.05 -0.04 2.03 1.99 1uioA1 PRO 59 HD2 0.04 0.14 0.16 -0.04 3.68 3.98 1uioA1 PRO 59 HD3 0.05 0.04 0.21 -0.04 3.65 3.91 1uioA1 GLY 60 H 0.07 0.02 -0.41 -0.55 8.43 7.56 1uioA1 GLY 60 HA2 0.02 0.11 0.34 -0.51 4.01 3.98 1uioA1 GLY 60 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 1uioA1 PHE 61 H 0.25 0.32 -0.26 -0.55 8.34 8.09 1uioA1 PHE 61 HA 0.06 0.18 0.60 -0.75 4.62 4.70 1uioA1 PHE 61 HB2 0.13 0.09 0.11 -0.04 3.15 3.44 1uioA1 PHE 61 HB3 0.10 0.12 0.31 -0.04 3.06 3.56 1uioA1 PHE 61 HD2 0.07 0.07 0.02 -0.04 7.28 7.40 1uioA1 PHE 61 HE2 -0.13 -0.06 -0.07 -0.04 7.38 7.08 1uioA1 PHE 61 HZ 0.27 -0.08 -0.10 -0.04 7.32 7.37 1uioA1 LEU 62 H 0.02 0.55 -0.04 -0.55 8.37 8.35 1uioA1 LEU 62 HA -0.44 0.01 0.36 -0.75 4.35 3.52 1uioA1 LEU 62 HB2 -0.03 0.13 0.11 -0.04 1.64 1.80 1uioA1 LEU 62 HB3 -0.11 -0.07 0.02 -0.04 1.64 1.44 1uioA1 LEU 62 HG 0.22 0.19 0.01 -0.04 1.64 2.01 1uioA1 LEU 62 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.63 1uioA1 LEU 62 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1uioA1 ALA 63 H -0.07 0.29 -0.51 -0.55 8.40 7.56 1uioA1 ALA 63 HA -0.04 -0.00 0.48 -0.75 4.34 4.02 1uioA1 ALA 63 HB3 -0.08 0.06 0.06 -0.04 1.41 1.41 1uioA1 LYS 64 H -0.13 0.43 -0.22 -0.55 8.42 7.94 1uioA1 LYS 64 HA -0.10 0.08 0.42 -0.75 4.32 3.96 1uioA1 LYS 64 HB2 -0.29 -0.05 0.07 -0.04 1.87 1.56 1uioA1 LYS 64 HB3 0.01 0.07 0.17 -0.04 1.79 2.01 1uioA1 LYS 64 HG2 -0.05 -0.03 0.21 -0.04 1.46 1.55 1uioA1 LYS 64 HG3 -0.00 0.03 0.14 -0.04 1.46 1.59 1uioA1 LYS 64 HD2 0.21 0.05 0.15 -0.04 1.69 2.06 1uioA1 LYS 64 HD3 0.10 -0.16 0.04 -0.04 1.68 1.62 1uioA1 LYS 64 HE2 0.09 -0.14 0.04 -0.04 2.99 2.94 1uioA1 LYS 64 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1uioA1 PHE 65 H 0.10 0.31 -0.49 -0.55 8.34 7.71 1uioA1 PHE 65 HA -0.76 0.04 0.44 -0.75 4.62 3.58 1uioA1 PHE 65 HB2 -0.09 0.12 0.07 -0.04 3.15 3.20 1uioA1 PHE 65 HB3 -0.33 -0.07 0.05 -0.04 3.06 2.68 1uioA1 PHE 65 HD2 -0.23 0.20 0.03 -0.04 7.28 7.24 1uioA1 PHE 65 HE2 -0.40 -0.07 -0.24 -0.04 7.38 6.62 1uioA1 PHE 65 HZ 0.01 -0.08 -0.10 -0.04 7.32 7.11 1uioA1 ASP 66 H -0.10 0.49 -0.23 -0.55 8.40 8.01 1uioA1 ASP 66 HA 0.01 -0.03 0.41 -0.75 4.63 4.26 1uioA1 ASP 66 HB2 -0.36 0.12 0.11 -0.04 2.71 2.54 1uioA1 ASP 66 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.59 1uioA1 TYR 67 H -0.31 0.28 -0.24 -0.55 8.29 7.47 1uioA1 TYR 67 HA -0.03 0.06 0.42 -0.75 4.56 4.26 1uioA1 TYR 67 HB2 0.05 0.13 0.13 -0.04 3.06 3.33 1uioA1 TYR 67 HB3 0.04 -0.07 -0.00 -0.04 2.98 2.91 1uioA1 TYR 67 HD2 0.00 0.05 0.05 -0.04 7.15 7.21 1uioA1 TYR 67 HE2 0.00 0.06 -0.04 -0.04 6.85 6.84 1uioA1 TYR 68 H -0.31 0.15 -0.15 -0.55 8.29 7.43 1uioA1 TYR 68 HA -0.06 0.26 1.00 -0.75 4.56 5.01 1uioA1 TYR 68 HB2 -0.05 -0.07 -0.01 -0.04 3.06 2.90 1uioA1 TYR 68 HB3 -0.03 -0.01 -0.08 -0.04 2.98 2.83 1uioA1 TYR 68 HD2 -0.05 -0.01 -0.14 -0.04 7.15 6.90 1uioA1 TYR 68 HE2 -0.16 0.10 -0.04 -0.04 6.85 6.71 1uioA1 MET 69 H -0.91 0.61 0.17 -0.55 8.47 7.80 1uioA1 MET 69 HA -0.40 -0.07 0.40 -0.75 4.52 3.70 1uioA1 MET 69 HB2 -2.07 0.15 0.12 -0.04 2.15 0.31 1uioA1 MET 69 HB3 -1.84 -0.01 0.05 -0.04 2.03 0.19 1uioA1 MET 69 HG2 -0.65 0.04 0.15 -0.04 2.63 2.13 1uioA1 MET 69 HG3 -0.27 -0.10 0.02 -0.04 2.56 2.17 1uioA1 MET 69 HE3 0.24 0.01 -0.01 -0.04 2.10 2.29 1uioA1 PRO 70 HA -0.30 0.04 0.22 -0.51 4.44 3.88 1uioA1 PRO 70 HB2 -0.07 0.08 -0.07 -0.04 2.28 2.18 1uioA1 PRO 70 HB3 -0.00 0.06 0.03 -0.04 2.02 2.07 1uioA1 PRO 70 HG2 -0.06 0.15 0.04 -0.04 2.03 2.12 1uioA1 PRO 70 HG3 -0.14 -0.11 0.01 -0.04 2.03 1.75 1uioA1 PRO 70 HD2 -0.28 0.16 -0.47 -0.04 3.68 3.06 1uioA1 PRO 70 HD3 -0.82 0.02 0.01 -0.04 3.65 2.81 1uioA1 VAL 71 H -0.09 0.41 -0.33 -0.55 8.24 7.68 1uioA1 VAL 71 HA 0.00 0.16 0.51 -0.75 4.13 4.04 1uioA1 VAL 71 HB 0.10 -0.07 -0.21 -0.04 2.12 1.90 1uioA1 VAL 71 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1uioA1 VAL 71 HG23 0.09 0.08 -0.07 -0.04 0.95 1.01 1uioA1 ILE 72 H -0.10 0.31 -0.17 -0.55 8.25 7.74 1uioA1 ILE 72 HA -0.19 0.03 0.65 -0.75 4.18 3.92 1uioA1 ILE 72 HB -0.07 0.03 0.12 -0.04 1.89 1.93 1uioA1 ILE 72 HG12 0.07 0.12 -0.10 -0.04 1.49 1.54 1uioA1 ILE 72 HG13 0.08 -0.08 -0.11 -0.04 1.21 1.06 1uioA1 ILE 72 HG23 -0.08 -0.04 -0.27 -0.04 0.93 0.50 1uioA1 ILE 72 HD13 0.02 0.00 -0.20 -0.04 0.88 0.66 1uioA1 ALA 73 H -0.15 0.54 0.15 -0.55 8.40 8.39 1uioA1 ALA 73 HA 0.01 -0.06 0.34 -0.75 4.34 3.88 1uioA1 ALA 73 HB3 0.13 0.03 -0.06 -0.04 1.41 1.47 1uioA1 GLY 74 H 0.02 0.63 0.05 -0.55 8.43 8.59 1uioA1 GLY 74 HA2 0.01 -0.17 0.31 -0.51 4.01 3.65 1uioA1 GLY 74 HA3 0.02 0.11 0.11 -0.51 4.01 3.74 1uioA1 CYS 75 H -0.08 0.72 -0.51 -0.55 8.50 8.08 1uioA1 CYS 75 HA -0.05 0.10 0.95 -0.75 4.58 4.83 1uioA1 CYS 75 HB2 -0.10 0.23 0.02 -0.04 2.97 3.08 1uioA1 CYS 75 HB3 -0.27 0.10 0.22 -0.04 2.97 2.98 1uioA1 ARG 76 H -0.03 0.25 0.10 -0.55 8.46 8.22 1uioA1 ARG 76 HA -0.05 0.06 0.28 -0.75 4.34 3.87 1uioA1 ARG 76 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.98 1uioA1 ARG 76 HB3 -0.02 0.04 0.01 -0.04 1.80 1.78 1uioA1 ARG 76 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 1uioA1 ARG 76 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 1uioA1 ARG 76 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 1uioA1 ARG 76 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 1uioA1 GLU 77 H -0.01 0.14 -0.09 -0.55 8.60 8.09 1uioA1 GLU 77 HA 0.03 0.07 0.33 -0.75 4.29 3.96 1uioA1 GLU 77 HB2 0.10 0.02 0.10 -0.04 2.09 2.27 1uioA1 GLU 77 HB3 0.17 0.04 0.05 -0.04 1.99 2.20 1uioA1 GLU 77 HG2 0.31 -0.02 -0.15 -0.04 2.34 2.44 1uioA1 GLU 77 HG3 0.12 -0.00 0.03 -0.04 2.34 2.45 1uioA1 ALA 78 H -0.33 0.15 -0.37 -0.55 8.40 7.31 1uioA1 ALA 78 HA -0.46 0.00 0.39 -0.75 4.34 3.51 1uioA1 ALA 78 HB3 -1.26 0.07 0.10 -0.04 1.41 0.28 1uioA1 ILE 79 H -0.16 0.56 -0.09 -0.55 8.25 8.01 1uioA1 ILE 79 HA -0.11 0.01 0.31 -0.75 4.18 3.64 1uioA1 ILE 79 HB -0.08 0.05 0.05 -0.04 1.89 1.86 1uioA1 ILE 79 HG12 -0.09 -0.08 -0.11 -0.04 1.49 1.17 1uioA1 ILE 79 HG13 -0.12 0.25 -0.08 -0.04 1.21 1.23 1uioA1 ILE 79 HG23 -0.13 -0.03 -0.20 -0.04 0.93 0.53 1uioA1 ILE 79 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.56 1uioA1 LYS 80 H -0.05 0.55 -0.12 -0.55 8.42 8.25 1uioA1 LYS 80 HA -0.00 0.13 0.45 -0.75 4.32 4.14 1uioA1 LYS 80 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1uioA1 LYS 80 HB3 0.00 0.10 0.14 -0.04 1.79 1.98 1uioA1 LYS 80 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.30 1uioA1 LYS 80 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1uioA1 LYS 80 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1uioA1 LYS 80 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1uioA1 LYS 80 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1uioA1 LYS 80 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1uioA1 ARG 81 H 0.02 0.49 -0.13 -0.55 8.46 8.30 1uioA1 ARG 81 HA 0.10 0.01 0.33 -0.75 4.34 4.03 1uioA1 ARG 81 HB2 0.13 0.27 0.18 -0.04 1.90 2.44 1uioA1 ARG 81 HB3 0.18 0.05 0.10 -0.04 1.80 2.08 1uioA1 ARG 81 HG2 0.08 -0.06 0.02 -0.04 1.67 1.67 1uioA1 ARG 81 HG3 0.05 0.02 0.00 -0.04 1.67 1.71 1uioA1 ARG 81 HD2 0.33 0.04 -0.05 -0.04 3.22 3.50 1uioA1 ARG 81 HD3 0.08 -0.08 -0.09 -0.04 3.22 3.10 1uioA1 ILE 82 H 0.04 0.61 -0.16 -0.55 8.25 8.18 1uioA1 ILE 82 HA 0.11 -0.03 0.30 -0.75 4.18 3.81 1uioA1 ILE 82 HB 0.07 -0.02 -0.01 -0.04 1.89 1.89 1uioA1 ILE 82 HG12 -0.04 0.19 0.08 -0.04 1.49 1.68 1uioA1 ILE 82 HG13 -0.03 0.03 -0.21 -0.04 1.21 0.96 1uioA1 ILE 82 HG23 0.06 0.06 0.00 -0.04 0.93 1.01 1uioA1 ILE 82 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 1uioA1 ALA 83 H 0.05 0.33 -0.53 -0.55 8.40 7.71 1uioA1 ALA 83 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 1uioA1 ALA 83 HB3 0.01 0.07 0.16 -0.04 1.41 1.61 1uioA1 TYR 84 H 0.23 0.61 0.03 -0.55 8.29 8.61 1uioA1 TYR 84 HA 0.14 0.13 0.26 -0.75 4.56 4.34 1uioA1 TYR 84 HB2 0.07 0.03 0.13 -0.04 3.06 3.26 1uioA1 TYR 84 HB3 0.08 0.06 0.17 -0.04 2.98 3.25 1uioA1 TYR 84 HD2 0.10 0.03 -0.16 -0.04 7.15 7.08 1uioA1 TYR 84 HE2 0.13 0.05 -0.17 -0.04 6.85 6.81 1uioA1 GLU 85 H 0.23 0.71 -0.14 -0.55 8.60 8.85 1uioA1 GLU 85 HA 0.00 0.03 0.42 -0.75 4.29 3.99 1uioA1 GLU 85 HB2 0.10 0.06 -0.01 -0.04 2.09 2.20 1uioA1 GLU 85 HB3 0.03 -0.09 0.03 -0.04 1.99 1.93 1uioA1 GLU 85 HG2 0.20 -0.02 -0.02 -0.04 2.34 2.46 1uioA1 GLU 85 HG3 0.20 0.34 0.03 -0.04 2.34 2.87 1uioA1 PHE 86 H 0.20 0.34 -0.63 -0.55 8.34 7.70 1uioA1 PHE 86 HA -0.02 0.03 0.52 -0.75 4.62 4.39 1uioA1 PHE 86 HB2 0.02 0.19 0.19 -0.04 3.15 3.51 1uioA1 PHE 86 HB3 0.01 0.16 0.18 -0.04 3.06 3.37 1uioA1 PHE 86 HD2 0.02 0.13 -0.11 -0.04 7.28 7.28 1uioA1 PHE 86 HE2 0.04 -0.03 -0.19 -0.04 7.38 7.16 1uioA1 PHE 86 HZ 0.05 -0.08 -0.20 -0.04 7.32 7.05 1uioA1 VAL 87 H 0.09 0.48 -0.10 -0.55 8.24 8.17 1uioA1 VAL 87 HA -0.02 -0.00 0.24 -0.75 4.13 3.60 1uioA1 VAL 87 HB 0.05 0.08 0.05 -0.04 2.12 2.26 1uioA1 VAL 87 HG13 0.10 -0.01 -0.34 -0.04 0.97 0.68 1uioA1 VAL 87 HG23 0.11 0.06 0.06 -0.04 0.95 1.14 1uioA1 GLU 88 H -0.36 0.40 -0.20 -0.55 8.60 7.90 1uioA1 GLU 88 HA -1.25 0.06 0.38 -0.75 4.29 2.73 1uioA1 GLU 88 HB2 -1.73 0.04 0.08 -0.04 2.09 0.44 1uioA1 GLU 88 HB3 -0.49 0.07 0.11 -0.04 1.99 1.64 1uioA1 GLU 88 HG2 -0.36 0.02 -0.28 -0.04 2.34 1.68 1uioA1 GLU 88 HG3 -0.67 -0.04 -0.10 -0.04 2.34 1.49 1uioA1 MET 89 H -0.31 0.46 -0.35 -0.55 8.47 7.72 1uioA1 MET 89 HA -0.21 0.01 0.44 -0.75 4.52 4.01 1uioA1 MET 89 HB2 -0.34 0.21 0.11 -0.04 2.15 2.09 1uioA1 MET 89 HB3 -0.23 -0.11 -0.18 -0.04 2.03 1.47 1uioA1 MET 89 HG2 -0.11 -0.08 -0.02 -0.04 2.63 2.38 1uioA1 MET 89 HG3 -0.13 0.07 0.02 -0.04 2.56 2.48 1uioA1 MET 89 HE3 -0.10 -0.03 -0.10 -0.04 2.10 1.83 1uioA1 LYS 90 H -0.39 0.54 -0.15 -0.55 8.42 7.86 1uioA1 LYS 90 HA -0.21 -0.04 0.62 -0.75 4.32 3.94 1uioA1 LYS 90 HB2 -0.26 0.16 0.11 -0.04 1.87 1.84 1uioA1 LYS 90 HB3 -0.14 -0.05 -0.08 -0.04 1.79 1.48 1uioA1 LYS 90 HG2 -1.21 0.16 -0.07 -0.04 1.46 0.30 1uioA1 LYS 90 HG3 -0.26 -0.08 -0.11 -0.04 1.46 0.98 1uioA1 LYS 90 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.43 1uioA1 LYS 90 HD3 -0.32 0.03 -0.17 -0.04 1.68 1.18 1uioA1 LYS 90 HE2 -0.41 0.06 -0.12 -0.04 2.99 2.47 1uioA1 LYS 90 HE3 -0.09 -0.03 -0.13 -0.04 2.99 2.71 1uioA1 ALA 91 H -0.19 0.77 -0.02 -0.55 8.40 8.42 1uioA1 ALA 91 HA -0.04 0.14 0.35 -0.75 4.34 4.03 1uioA1 ALA 91 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 1uioA1 LYS 92 H -0.18 0.48 -0.15 -0.55 8.42 8.02 1uioA1 LYS 92 HA -0.07 0.04 0.18 -0.75 4.32 3.71 1uioA1 LYS 92 HB2 -0.12 0.05 0.04 -0.04 1.87 1.80 1uioA1 LYS 92 HB3 -0.08 -0.07 0.06 -0.04 1.79 1.66 1uioA1 LYS 92 HG2 -0.11 -0.03 0.05 -0.04 1.46 1.33 1uioA1 LYS 92 HG3 -0.21 0.38 0.16 -0.04 1.46 1.74 1uioA1 LYS 92 HD2 -0.11 -0.04 -0.00 -0.04 1.69 1.50 1uioA1 LYS 92 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.53 1uioA1 LYS 92 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.80 1uioA1 LYS 92 HE3 -0.18 0.04 -0.03 -0.04 2.99 2.78 1uioA1 GLU 93 H -0.11 0.28 -0.67 -0.55 8.60 7.56 1uioA1 GLU 93 HA -0.07 0.04 0.68 -0.75 4.29 4.18 1uioA1 GLU 93 HB2 -0.08 0.13 0.13 -0.04 2.09 2.22 1uioA1 GLU 93 HB3 -0.06 -0.16 0.12 -0.04 1.99 1.85 1uioA1 GLU 93 HG2 -0.06 -0.12 0.08 -0.04 2.34 2.20 1uioA1 GLU 93 HG3 -0.09 0.38 0.10 -0.04 2.34 2.69 1uioA1 GLY 94 H -0.07 0.67 -0.22 -0.55 8.43 8.27 1uioA1 GLY 94 HA2 -0.05 0.07 0.24 -0.51 4.01 3.76 1uioA1 GLY 94 HA3 -0.08 0.05 0.47 -0.51 4.01 3.95 1uioA1 VAL 95 H -0.04 0.45 0.04 -0.55 8.24 8.14 1uioA1 VAL 95 HA 0.02 0.08 0.79 -0.75 4.13 4.26 1uioA1 VAL 95 HB -0.04 0.07 -0.05 -0.04 2.12 2.05 1uioA1 VAL 95 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.68 1uioA1 VAL 95 HG23 -0.00 -0.03 -0.21 -0.04 0.95 0.67 1uioA1 VAL 96 H 0.06 0.57 0.37 -0.55 8.24 8.69 1uioA1 VAL 96 HA 0.04 0.21 0.93 -0.75 4.13 4.55 1uioA1 VAL 96 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1uioA1 VAL 96 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 1uioA1 VAL 96 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1uioA1 TYR 97 H 0.12 0.26 0.31 -0.55 8.29 8.43 1uioA1 TYR 97 HA 0.04 0.46 0.96 -0.75 4.56 5.26 1uioA1 TYR 97 HB2 0.01 0.05 -0.09 -0.04 3.06 3.00 1uioA1 TYR 97 HB3 0.01 -0.07 0.03 -0.04 2.98 2.92 1uioA1 TYR 97 HD2 0.02 0.00 -0.18 -0.04 7.15 6.95 1uioA1 TYR 97 HE2 0.00 -0.03 -0.20 -0.04 6.85 6.58 1uioA1 VAL 98 H -0.50 0.51 0.29 -0.55 8.24 7.99 1uioA1 VAL 98 HA -0.28 0.36 1.01 -0.75 4.13 4.46 1uioA1 VAL 98 HB -0.01 -0.04 -0.25 -0.04 2.12 1.77 1uioA1 VAL 98 HG13 0.06 0.02 -0.10 -0.04 0.97 0.92 1uioA1 VAL 98 HG23 0.17 -0.02 -0.26 -0.04 0.95 0.79 1uioA1 GLU 99 H -0.14 0.53 0.25 -0.55 8.60 8.69 1uioA1 GLU 99 HA -0.09 0.32 0.83 -0.75 4.29 4.59 1uioA1 GLU 99 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 1uioA1 GLU 99 HB3 0.02 -0.02 -0.15 -0.04 1.99 1.80 1uioA1 GLU 99 HG2 0.10 0.02 -0.17 -0.04 2.34 2.25 1uioA1 GLU 99 HG3 -0.16 -0.02 -0.26 -0.04 2.34 1.86 1uioA1 VAL 100 H -0.03 0.69 0.28 -0.55 8.24 8.64 1uioA1 VAL 100 HA -0.09 0.13 0.74 -0.75 4.13 4.16 1uioA1 VAL 100 HB -0.17 -0.06 -0.18 -0.04 2.12 1.67 1uioA1 VAL 100 HG13 -1.20 -0.01 -0.11 -0.04 0.97 -0.39 1uioA1 VAL 100 HG23 -0.10 0.03 -0.01 -0.04 0.95 0.82 1uioA1 ARG 101 H -0.09 0.63 0.38 -0.55 8.46 8.83 1uioA1 ARG 101 HA -0.04 0.42 1.05 -0.75 4.34 5.02 1uioA1 ARG 101 HB2 -0.07 -0.07 -0.00 -0.04 1.90 1.72 1uioA1 ARG 101 HB3 -0.11 0.05 -0.11 -0.04 1.80 1.58 1uioA1 ARG 101 HG2 -0.39 0.21 -0.11 -0.04 1.67 1.33 1uioA1 ARG 101 HG3 -0.48 -0.13 -0.21 -0.04 1.67 0.80 1uioA1 ARG 101 HD2 -0.86 -0.08 -0.19 -0.04 3.22 2.04 1uioA1 ARG 101 HD3 -0.15 -0.04 -0.18 -0.04 3.22 2.81 1uioA1 TYR 102 H -0.14 0.49 0.35 -0.55 8.29 8.44 1uioA1 TYR 102 HA 0.16 -0.06 0.32 -0.75 4.56 4.22 1uioA1 TYR 102 HB2 0.06 -0.00 0.06 -0.04 3.06 3.14 1uioA1 TYR 102 HB3 0.02 0.10 0.07 -0.04 2.98 3.13 1uioA1 TYR 102 HD2 -0.02 0.08 -0.64 -0.04 7.15 6.52 1uioA1 TYR 102 HE2 -0.06 0.00 -0.23 -0.04 6.85 6.52 1uioA1 SER 103 H 0.25 0.16 0.10 -0.55 8.46 8.42 1uioA1 SER 103 HA 0.06 0.26 0.90 -0.75 4.49 4.96 1uioA1 SER 103 HB2 0.16 0.01 0.03 -0.04 3.95 4.11 1uioA1 SER 103 HB3 0.19 -0.00 0.13 -0.04 3.93 4.21 1uioA1 PRO 104 HA 0.24 0.16 0.50 -0.51 4.44 4.84 1uioA1 PRO 104 HB2 -0.16 0.08 -0.00 -0.04 2.28 2.16 1uioA1 PRO 104 HB3 0.07 0.06 0.01 -0.04 2.02 2.12 1uioA1 PRO 104 HG2 -0.24 -0.03 0.05 -0.04 2.03 1.77 1uioA1 PRO 104 HG3 -0.11 0.11 0.02 -0.04 2.03 2.01 1uioA1 PRO 104 HD2 0.05 0.17 0.28 -0.04 3.68 4.14 1uioA1 PRO 104 HD3 -0.26 0.21 0.15 -0.04 3.65 3.70 1uioA1 HIS 105 H 0.03 0.13 -0.13 -0.55 8.41 7.89 1uioA1 HIS 105 HA -0.39 0.13 0.54 -0.75 4.63 4.16 1uioA1 HIS 105 HB2 -0.92 -0.06 0.09 -0.04 3.26 2.32 1uioA1 HIS 105 HB3 -2.01 0.09 0.02 -0.04 3.20 1.25 1uioA1 HIS 105 HD2 -0.97 0.05 0.05 -0.04 6.97 6.06 1uioA1 HIS 105 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.62 1uioA1 LEU 106 H 0.08 0.02 -0.27 -0.55 8.37 7.65 1uioA1 LEU 106 HA 0.10 0.13 0.28 -0.75 4.35 4.10 1uioA1 LEU 106 HB2 0.25 0.01 0.00 -0.04 1.64 1.86 1uioA1 LEU 106 HB3 0.50 0.06 0.12 -0.04 1.64 2.28 1uioA1 LEU 106 HG 0.28 -0.10 0.00 -0.04 1.64 1.78 1uioA1 LEU 106 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 1uioA1 LEU 106 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 1uioA1 LEU 107 H 0.05 0.22 -0.94 -0.55 8.37 7.16 1uioA1 LEU 107 HA 0.17 0.17 0.83 -0.75 4.35 4.77 1uioA1 LEU 107 HB2 0.04 0.06 -0.05 -0.04 1.64 1.65 1uioA1 LEU 107 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.59 1uioA1 LEU 107 HG 0.13 -0.05 -0.32 -0.04 1.64 1.35 1uioA1 LEU 107 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 1uioA1 LEU 107 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 1uioA1 ALA 108 H -0.00 0.36 0.00 -0.55 8.40 8.21 1uioA1 ALA 108 HA -0.02 0.11 0.62 -0.75 4.34 4.29 1uioA1 ALA 108 HB3 -0.11 0.04 0.04 -0.04 1.41 1.33 1uioA1 ASN 109 H -0.00 0.43 0.21 -0.55 8.53 8.63 1uioA1 ASN 109 HA 0.04 0.23 0.64 -0.75 4.76 4.91 1uioA1 ASN 109 HB2 0.04 0.17 -0.03 -0.04 2.88 3.03 1uioA1 ASN 109 HB3 0.05 0.05 -0.18 -0.04 2.79 2.68 1uioA1 ASN 109 HD21 0.01 -0.12 0.15 -0.04 7.03 7.03 1uioA1 ASN 109 HD22 0.02 0.16 0.04 -0.04 7.74 7.93 1uioA1 SER 110 H -0.02 0.35 -0.06 -0.55 8.46 8.18 1uioA1 SER 110 HA 0.00 0.10 0.53 -0.75 4.49 4.37 1uioA1 SER 110 HB2 -0.00 0.13 -0.59 -0.04 3.95 3.45 1uioA1 SER 110 HB3 -0.01 -0.12 -0.77 -0.04 3.93 2.99 1uioA1 LYS 111 H 0.00 0.20 0.10 -0.55 8.42 8.17 1uioA1 LYS 111 HA 0.00 0.06 0.30 -0.75 4.32 3.93 1uioA1 LYS 111 HB2 -0.03 -0.02 -0.33 -0.04 1.87 1.45 1uioA1 LYS 111 HB3 -0.03 -0.01 0.32 -0.04 1.79 2.03 1uioA1 LYS 111 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1uioA1 LYS 111 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 1uioA1 LYS 111 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1uioA1 LYS 111 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1uioA1 LYS 111 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 1uioA1 LYS 111 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1uioA1 VAL 112 H 0.01 0.15 -0.28 -0.55 8.24 7.57 1uioA1 VAL 112 HA -0.02 0.18 0.84 -0.75 4.13 4.38 1uioA1 VAL 112 HB 0.01 0.01 -0.41 -0.04 2.12 1.70 1uioA1 VAL 112 HG13 -0.26 0.02 -0.12 -0.04 0.97 0.56 1uioA1 VAL 112 HG23 -0.09 0.00 -0.34 -0.04 0.95 0.48 1uioA1 ASP 113 H 0.38 0.28 -0.03 -0.55 8.40 8.48 1uioA1 ASP 113 HA 0.14 0.01 0.59 -0.75 4.63 4.61 1uioA1 ASP 113 HB2 0.08 0.06 -0.26 -0.04 2.71 2.55 1uioA1 ASP 113 HB3 0.14 -0.01 -0.08 -0.04 2.70 2.71 1uioA1 PRO 114 HA 0.06 0.03 0.34 -0.51 4.44 4.36 1uioA1 PRO 114 HB2 -0.01 0.03 -0.15 -0.04 2.28 2.11 1uioA1 PRO 114 HB3 -0.02 0.06 0.02 -0.04 2.02 2.03 1uioA1 PRO 114 HG2 -0.13 0.02 0.05 -0.04 2.03 1.92 1uioA1 PRO 114 HG3 -0.07 0.04 0.03 -0.04 2.03 1.99 1uioA1 PRO 114 HD2 -0.20 0.01 0.27 -0.04 3.68 3.72 1uioA1 PRO 114 HD3 -0.14 0.15 0.25 -0.04 3.65 3.86 1uioA1 MET 115 H 0.04 0.11 0.08 -0.55 8.47 8.15 1uioA1 MET 115 HA 0.06 0.12 0.22 -0.75 4.52 4.17 1uioA1 MET 115 HB2 0.04 0.00 0.07 -0.04 2.15 2.22 1uioA1 MET 115 HB3 0.02 -0.07 0.11 -0.04 2.03 2.06 1uioA1 MET 115 HG2 0.04 0.30 -0.08 -0.04 2.63 2.85 1uioA1 MET 115 HG3 0.04 0.09 -0.29 -0.04 2.56 2.35 1uioA1 MET 115 HE3 0.03 0.01 -0.16 -0.04 2.10 1.93 1uioA1 PRO 116 HA -0.45 -0.02 0.41 -0.51 4.44 3.87 1uioA1 PRO 116 HB2 -0.31 0.13 -0.10 -0.04 2.28 1.95 1uioA1 PRO 116 HB3 -0.72 -0.09 0.03 -0.04 2.02 1.20 1uioA1 PRO 116 HG2 -0.04 0.25 0.02 -0.04 2.03 2.23 1uioA1 PRO 116 HG3 0.06 -0.05 -0.08 -0.04 2.03 1.92 1uioA1 PRO 116 HD2 0.02 0.23 0.10 -0.04 3.68 3.99 1uioA1 PRO 116 HD3 0.04 0.05 0.06 -0.04 3.65 3.76 1uioA1 TRP 117 H -0.78 0.06 0.10 -0.55 7.97 6.80 1uioA1 TRP 117 HA 0.00 -0.01 0.27 -0.75 4.62 4.13 1uioA1 TRP 117 HB2 0.01 0.15 -0.11 -0.04 3.23 3.25 1uioA1 TRP 117 HB3 0.00 0.04 0.04 -0.04 3.23 3.28 1uioA1 TRP 117 HD1 0.01 0.13 -0.37 -0.04 7.22 6.95 1uioA1 TRP 117 HE1 0.02 0.53 0.04 -0.04 10.20 10.74 1uioA1 TRP 117 HE3 -0.03 0.07 0.02 -0.04 7.59 7.61 1uioA1 TRP 117 HZ2 -0.02 -0.05 0.01 -0.04 7.44 7.34 1uioA1 TRP 117 HZ3 -0.08 -0.03 -0.08 -0.04 7.13 6.90 1uioA1 TRP 117 HH2 -0.09 -0.07 -0.08 -0.04 7.19 6.91 1uioA1 ASN 118 H 0.01 0.11 -0.36 -0.55 8.53 7.74 1uioA1 ASN 118 HA 0.04 -0.02 0.24 -0.75 4.76 4.26 1uioA1 ASN 118 HB2 0.08 0.16 -0.04 -0.04 2.88 3.05 1uioA1 ASN 118 HB3 0.05 -0.02 0.15 -0.04 2.79 2.93 1uioA1 ASN 118 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 1uioA1 ASN 118 HD22 0.01 0.03 0.03 -0.04 7.74 7.78 1uioA1 GLN 119 H 0.09 0.17 -0.39 -0.55 8.47 7.79 1uioA1 GLN 119 HA 0.10 0.20 0.67 -0.75 4.36 4.58 1uioA1 GLN 119 HB2 0.10 -0.08 -0.13 -0.04 2.15 2.00 1uioA1 GLN 119 HB3 0.09 0.03 -0.12 -0.04 2.02 1.97 1uioA1 GLN 119 HG2 0.16 0.06 -0.11 -0.04 2.40 2.47 1uioA1 GLN 119 HG3 0.31 0.09 -0.18 -0.04 2.39 2.57 1uioA1 GLN 119 HE21 0.23 0.19 -0.25 -0.04 6.97 7.09 1uioA1 GLN 119 HE22 0.29 0.18 -0.15 -0.04 7.69 7.97 1uioA1 THR 120 H 0.05 0.21 0.12 -0.55 8.28 8.11 1uioA1 THR 120 HA 0.03 0.03 0.59 -0.75 4.39 4.29 1uioA1 THR 120 HB 0.03 0.07 0.14 -0.04 4.32 4.51 1uioA1 THR 120 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1uioA1 GLU 121 H 0.02 0.04 0.15 -0.55 8.60 8.27 1uioA1 GLU 121 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1uioA1 GLU 121 HB2 0.02 -0.05 0.16 -0.04 2.09 2.17 1uioA1 GLU 121 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1uioA1 GLU 121 HG2 0.02 0.01 0.10 -0.04 2.34 2.42 1uioA1 GLU 121 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 1uioA1 GLY 122 H 0.01 0.32 0.28 -0.55 8.43 8.51 1uioA1 GLY 122 HA2 0.01 0.13 0.55 -0.51 4.01 4.19 1uioA1 GLY 122 HA3 0.01 0.00 0.45 -0.51 4.01 3.97 1uioA1 ASP 123 H 0.00 0.16 0.15 -0.55 8.40 8.16 1uioA1 ASP 123 HA -0.00 0.26 0.99 -0.75 4.63 5.12 1uioA1 ASP 123 HB2 0.00 -0.02 0.17 -0.04 2.71 2.82 1uioA1 ASP 123 HB3 0.00 0.07 -0.07 -0.04 2.70 2.66 1uioA1 VAL 124 H -0.00 0.13 -0.03 -0.55 8.24 7.79 1uioA1 VAL 124 HA -0.02 0.14 0.75 -0.75 4.13 4.24 1uioA1 VAL 124 HB -0.01 -0.10 0.24 -0.04 2.12 2.21 1uioA1 VAL 124 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.76 1uioA1 VAL 124 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 1uioA1 THR 125 H -0.02 0.30 0.12 -0.55 8.28 8.13 1uioA1 THR 125 HA -0.06 0.45 0.47 -0.75 4.39 4.50 1uioA1 THR 125 HB -0.02 0.11 0.14 -0.04 4.32 4.51 1uioA1 THR 125 HG23 -0.03 -0.21 -0.03 -0.04 1.22 0.90 1uioA1 PRO 126 HA -0.21 0.17 0.37 -0.51 4.44 4.25 1uioA1 PRO 126 HB2 -0.32 0.03 0.05 -0.04 2.28 2.00 1uioA1 PRO 126 HB3 -0.77 -0.05 -0.08 -0.04 2.02 1.08 1uioA1 PRO 126 HG2 -0.34 0.12 0.05 -0.04 2.03 1.82 1uioA1 PRO 126 HG3 -0.39 0.04 0.02 -0.04 2.03 1.66 1uioA1 PRO 126 HD2 -0.12 0.08 0.22 -0.04 3.68 3.82 1uioA1 PRO 126 HD3 -0.12 0.51 0.23 -0.04 3.65 4.22 1uioA1 ASP 127 H -0.07 0.17 -0.16 -0.55 8.40 7.79 1uioA1 ASP 127 HA 0.01 0.10 0.36 -0.75 4.63 4.35 1uioA1 ASP 127 HB2 0.02 0.03 0.09 -0.04 2.71 2.82 1uioA1 ASP 127 HB3 0.02 -0.03 0.03 -0.04 2.70 2.69 1uioA1 ASP 128 H -0.03 0.04 -0.33 -0.55 8.40 7.53 1uioA1 ASP 128 HA -0.00 0.05 0.30 -0.75 4.63 4.22 1uioA1 ASP 128 HB2 -0.03 0.17 0.06 -0.04 2.71 2.86 1uioA1 ASP 128 HB3 -0.02 -0.00 -0.04 -0.04 2.70 2.60 1uioA1 VAL 129 H -0.07 0.39 -0.47 -0.55 8.24 7.54 1uioA1 VAL 129 HA -0.07 0.02 0.41 -0.75 4.13 3.74 1uioA1 VAL 129 HB -0.05 0.15 0.12 -0.04 2.12 2.30 1uioA1 VAL 129 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1uioA1 VAL 129 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.64 1uioA1 VAL 130 H -0.09 0.45 -0.09 -0.55 8.24 7.96 1uioA1 VAL 130 HA 0.02 -0.03 0.31 -0.75 4.13 3.68 1uioA1 VAL 130 HB -0.49 0.13 0.21 -0.04 2.12 1.93 1uioA1 VAL 130 HG13 -0.67 0.02 -0.05 -0.04 0.97 0.23 1uioA1 VAL 130 HG23 -0.09 0.02 0.02 -0.04 0.95 0.87 1uioA1 ASP 131 H -0.20 0.50 -0.11 -0.55 8.40 8.05 1uioA1 ASP 131 HA -0.12 0.05 0.28 -0.75 4.63 4.09 1uioA1 ASP 131 HB2 0.05 0.03 0.08 -0.04 2.71 2.82 1uioA1 ASP 131 HB3 -0.01 0.09 0.10 -0.04 2.70 2.83 1uioA1 LEU 132 H -0.06 0.48 -0.28 -0.55 8.37 7.96 1uioA1 LEU 132 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 1uioA1 LEU 132 HB2 -0.06 0.18 0.18 -0.04 1.64 1.89 1uioA1 LEU 132 HB3 -0.07 -0.05 -0.24 -0.04 1.64 1.24 1uioA1 LEU 132 HG -0.05 -0.02 0.02 -0.04 1.64 1.56 1uioA1 LEU 132 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 1uioA1 LEU 132 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 1uioA1 VAL 133 H -0.10 0.67 -0.06 -0.55 8.24 8.19 1uioA1 VAL 133 HA -0.09 0.03 0.50 -0.75 4.13 3.81 1uioA1 VAL 133 HB -0.06 0.10 0.10 -0.04 2.12 2.22 1uioA1 VAL 133 HG13 -0.14 -0.03 -0.12 -0.04 0.97 0.63 1uioA1 VAL 133 HG23 -0.56 0.06 -0.06 -0.04 0.95 0.34 1uioA1 ASN 134 H -0.05 0.73 -0.06 -0.55 8.53 8.61 1uioA1 ASN 134 HA 0.03 -0.03 0.32 -0.75 4.76 4.33 1uioA1 ASN 134 HB2 -0.00 0.11 0.18 -0.04 2.88 3.13 1uioA1 ASN 134 HB3 0.05 -0.02 0.02 -0.04 2.79 2.80 1uioA1 ASN 134 HD21 -0.30 -0.08 -0.00 -0.04 7.03 6.61 1uioA1 ASN 134 HD22 -0.02 -0.09 -0.01 -0.04 7.74 7.58 1uioA1 GLN 135 H 0.01 0.59 -0.12 -0.55 8.47 8.40 1uioA1 GLN 135 HA 0.05 -0.01 0.34 -0.75 4.36 3.99 1uioA1 GLN 135 HB2 0.02 0.11 0.09 -0.04 2.15 2.34 1uioA1 GLN 135 HB3 0.03 -0.07 0.01 -0.04 2.02 1.95 1uioA1 GLN 135 HG2 0.03 -0.06 0.06 -0.04 2.40 2.39 1uioA1 GLN 135 HG3 0.01 0.48 0.14 -0.04 2.39 2.98 1uioA1 GLN 135 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1uioA1 GLN 135 HE22 0.02 0.01 -0.11 -0.04 7.69 7.57 1uioA1 GLY 136 H 0.03 0.50 -0.19 -0.55 8.43 8.22 1uioA1 GLY 136 HA2 0.15 0.01 0.55 -0.51 4.01 4.22 1uioA1 GLY 136 HA3 0.10 0.08 0.42 -0.51 4.01 4.11 1uioA1 LEU 137 H 0.06 0.85 -0.01 -0.55 8.37 8.72 1uioA1 LEU 137 HA 0.11 -0.02 0.31 -0.75 4.35 3.99 1uioA1 LEU 137 HB2 0.06 0.14 0.14 -0.04 1.64 1.94 1uioA1 LEU 137 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.63 1uioA1 LEU 137 HG 0.02 0.14 -0.01 -0.04 1.64 1.74 1uioA1 LEU 137 HD13 0.04 -0.02 -0.21 -0.04 0.93 0.70 1uioA1 LEU 137 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 1uioA1 GLN 138 H 0.07 0.77 -0.07 -0.55 8.47 8.70 1uioA1 GLN 138 HA 0.07 -0.01 0.39 -0.75 4.36 4.05 1uioA1 GLN 138 HB2 0.06 0.07 0.16 -0.04 2.15 2.40 1uioA1 GLN 138 HB3 0.06 -0.05 0.02 -0.04 2.02 2.01 1uioA1 GLN 138 HG2 0.06 -0.05 0.03 -0.04 2.40 2.40 1uioA1 GLN 138 HG3 0.06 0.08 0.09 -0.04 2.39 2.58 1uioA1 GLN 138 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.93 1uioA1 GLN 138 HE22 0.07 -0.01 -0.08 -0.04 7.69 7.63 1uioA1 GLU 139 H 0.11 0.53 -0.12 -0.55 8.60 8.58 1uioA1 GLU 139 HA 0.08 0.01 0.33 -0.75 4.29 3.96 1uioA1 GLU 139 HB2 0.33 0.10 0.14 -0.04 2.09 2.62 1uioA1 GLU 139 HB3 0.21 -0.06 0.04 -0.04 1.99 2.13 1uioA1 GLU 139 HG2 0.07 -0.08 0.06 -0.04 2.34 2.34 1uioA1 GLU 139 HG3 0.09 0.55 0.25 -0.04 2.34 3.19 1uioA1 GLY 140 H 0.13 0.41 -0.43 -0.55 8.43 8.00 1uioA1 GLY 140 HA2 -0.24 0.02 0.38 -0.51 4.01 3.66 1uioA1 GLY 140 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 1uioA1 GLU 141 H 0.06 0.64 0.05 -0.55 8.60 8.80 1uioA1 GLU 141 HA 0.06 -0.01 0.55 -0.75 4.29 4.15 1uioA1 GLU 141 HB2 0.05 0.05 0.31 -0.04 2.09 2.46 1uioA1 GLU 141 HB3 0.05 -0.01 0.15 -0.04 1.99 2.14 1uioA1 GLU 141 HG2 0.08 0.05 0.17 -0.04 2.34 2.60 1uioA1 GLU 141 HG3 0.08 0.20 0.13 -0.04 2.34 2.71 1uioA1 GLN 142 H 0.02 0.62 -0.04 -0.55 8.47 8.52 1uioA1 GLN 142 HA -0.02 0.00 0.26 -0.75 4.36 3.86 1uioA1 GLN 142 HB2 0.01 0.09 0.09 -0.04 2.15 2.30 1uioA1 GLN 142 HB3 -0.00 -0.06 0.20 -0.04 2.02 2.11 1uioA1 GLN 142 HG2 0.02 -0.05 0.04 -0.04 2.40 2.36 1uioA1 GLN 142 HG3 0.03 0.09 0.14 -0.04 2.39 2.61 1uioA1 GLN 142 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 1uioA1 GLN 142 HE22 0.01 -0.01 0.02 -0.04 7.69 7.68 1uioA1 ALA 143 H -0.15 0.23 -0.89 -0.55 8.40 7.05 1uioA1 ALA 143 HA -0.22 0.08 0.76 -0.75 4.34 4.20 1uioA1 ALA 143 HB3 -0.47 -0.00 0.03 -0.04 1.41 0.92 1uioA1 PHE 144 H -0.18 0.49 0.37 -0.55 8.34 8.46 1uioA1 PHE 144 HA -0.03 0.15 0.91 -0.75 4.62 4.90 1uioA1 PHE 144 HB2 -0.08 0.01 -0.03 -0.04 3.15 3.01 1uioA1 PHE 144 HB3 -0.07 -0.05 0.13 -0.04 3.06 3.04 1uioA1 PHE 144 HD2 -0.15 0.01 0.01 -0.04 7.28 7.11 1uioA1 PHE 144 HE2 -0.54 0.00 -0.01 -0.04 7.38 6.79 1uioA1 PHE 144 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.22 1uioA1 GLY 145 H -0.03 0.31 0.31 -0.55 8.43 8.48 1uioA1 GLY 145 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1uioA1 GLY 145 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 1uioA1 ILE 146 H 0.07 0.10 0.11 -0.55 8.25 7.98 1uioA1 ILE 146 HA 0.06 0.22 0.93 -0.75 4.18 4.63 1uioA1 ILE 146 HB 0.05 0.04 -0.03 -0.04 1.89 1.91 1uioA1 ILE 146 HG12 0.07 -0.06 -0.13 -0.04 1.49 1.33 1uioA1 ILE 146 HG13 0.06 -0.05 -0.39 -0.04 1.21 0.79 1uioA1 ILE 146 HG23 0.04 0.04 -0.08 -0.04 0.93 0.88 1uioA1 ILE 146 HD13 -0.01 -0.03 -0.22 -0.04 0.88 0.58 1uioA1 LYS 147 H 0.12 0.65 0.31 -0.55 8.42 8.95 1uioA1 LYS 147 HA 0.12 0.10 0.88 -0.75 4.32 4.66 1uioA1 LYS 147 HB2 0.11 0.01 0.07 -0.04 1.87 2.02 1uioA1 LYS 147 HB3 0.22 0.09 0.23 -0.04 1.79 2.30 1uioA1 LYS 147 HG2 0.32 -0.06 -0.09 -0.04 1.46 1.59 1uioA1 LYS 147 HG3 0.30 0.03 -0.19 -0.04 1.46 1.56 1uioA1 LYS 147 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.69 1uioA1 LYS 147 HD3 0.09 0.02 0.02 -0.04 1.68 1.76 1uioA1 LYS 147 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1uioA1 LYS 147 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1uioA1 VAL 148 H 0.12 0.24 0.17 -0.55 8.24 8.22 1uioA1 VAL 148 HA -0.04 0.18 1.12 -0.75 4.13 4.64 1uioA1 VAL 148 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 1uioA1 VAL 148 HG13 0.11 0.00 -0.06 -0.04 0.97 0.98 1uioA1 VAL 148 HG23 0.09 0.01 -0.32 -0.04 0.95 0.68 1uioA1 ARG 149 H -0.09 0.70 0.44 -0.55 8.46 8.95 1uioA1 ARG 149 HA 0.11 0.21 0.98 -0.75 4.34 4.88 1uioA1 ARG 149 HB2 0.12 -0.09 0.00 -0.04 1.90 1.89 1uioA1 ARG 149 HB3 0.15 0.09 0.18 -0.04 1.80 2.17 1uioA1 ARG 149 HG2 0.40 -0.08 -0.27 -0.04 1.67 1.68 1uioA1 ARG 149 HG3 0.34 -0.05 -0.11 -0.04 1.67 1.82 1uioA1 ARG 149 HD2 0.15 -0.02 -0.02 -0.04 3.22 3.30 1uioA1 ARG 149 HD3 0.14 0.18 0.09 -0.04 3.22 3.59 1uioA1 SER 150 H 0.08 0.73 0.29 -0.55 8.46 9.01 1uioA1 SER 150 HA 0.03 0.25 1.04 -0.75 4.49 5.06 1uioA1 SER 150 HB2 0.14 0.01 -0.03 -0.04 3.95 4.03 1uioA1 SER 150 HB3 0.10 -0.00 -0.19 -0.04 3.93 3.80 1uioA1 ILE 151 H -0.02 0.64 0.25 -0.55 8.25 8.57 1uioA1 ILE 151 HA -0.00 0.20 0.85 -0.75 4.18 4.47 1uioA1 ILE 151 HB -0.03 -0.10 -0.17 -0.04 1.89 1.55 1uioA1 ILE 151 HG12 0.13 0.06 -0.27 -0.04 1.49 1.37 1uioA1 ILE 151 HG13 0.06 -0.05 -0.52 -0.04 1.21 0.66 1uioA1 ILE 151 HG23 0.01 -0.01 -0.54 -0.04 0.93 0.35 1uioA1 ILE 151 HD13 0.15 0.01 -0.24 -0.04 0.88 0.77 1uioA1 LEU 152 H -0.09 0.57 0.27 -0.55 8.37 8.58 1uioA1 LEU 152 HA -0.41 0.21 0.90 -0.75 4.35 4.30 1uioA1 LEU 152 HB2 -0.08 0.06 0.13 -0.04 1.64 1.71 1uioA1 LEU 152 HB3 -0.13 -0.04 -0.02 -0.04 1.64 1.42 1uioA1 LEU 152 HG -0.12 0.04 -0.10 -0.04 1.64 1.41 1uioA1 LEU 152 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.73 1uioA1 LEU 152 HD23 -0.52 -0.01 -0.19 -0.04 0.89 0.13 1uioA1 CYS 153 H -0.12 0.59 0.26 -0.55 8.50 8.68 1uioA1 CYS 153 HA 0.05 0.07 0.63 -0.75 4.58 4.58 1uioA1 CYS 153 HB2 0.09 -0.09 -0.21 -0.04 2.97 2.72 1uioA1 CYS 153 HB3 0.11 0.05 -0.23 -0.04 2.97 2.86 1uioA1 CYS 154 H 0.10 0.65 0.18 -0.55 8.50 8.88 1uioA1 CYS 154 HA 0.17 0.06 0.56 -0.75 4.58 4.61 1uioA1 CYS 154 HB2 0.08 0.06 0.25 -0.04 2.97 3.32 1uioA1 CYS 154 HB3 0.13 -0.04 -0.02 -0.04 2.97 3.00 1uioA1 MET 155 H 0.21 0.22 0.07 -0.55 8.47 8.43 1uioA1 MET 155 HA 0.06 0.23 0.80 -0.75 4.52 4.86 1uioA1 MET 155 HB2 0.11 0.01 0.12 -0.04 2.15 2.35 1uioA1 MET 155 HB3 0.06 -0.05 -0.00 -0.04 2.03 1.99 1uioA1 MET 155 HG2 0.25 0.05 -0.31 -0.04 2.63 2.58 1uioA1 MET 155 HG3 0.35 0.03 -0.06 -0.04 2.56 2.84 1uioA1 MET 155 HE3 0.12 0.01 -0.18 -0.04 2.10 2.01 1uioA1 ARG 156 H 0.01 0.71 0.24 -0.55 8.46 8.86 1uioA1 ARG 156 HA 0.09 0.11 0.23 -0.75 4.34 4.02 1uioA1 ARG 156 HB2 0.03 -0.20 0.01 -0.04 1.90 1.69 1uioA1 ARG 156 HB3 0.06 0.06 -0.08 -0.04 1.80 1.80 1uioA1 ARG 156 HG2 -0.13 0.04 -0.19 -0.04 1.67 1.35 1uioA1 ARG 156 HG3 -0.08 0.11 -0.24 -0.04 1.67 1.41 1uioA1 ARG 156 HD2 -0.03 -0.15 -0.85 -0.04 3.22 2.16 1uioA1 ARG 156 HD3 -0.04 0.05 -0.33 -0.04 3.22 2.86 1uioA1 HIS 157 H 0.14 -0.05 -0.27 -0.55 8.41 7.69 1uioA1 HIS 157 HA 0.10 0.17 0.53 -0.75 4.63 4.67 1uioA1 HIS 157 HB2 -0.04 -0.09 0.08 -0.04 3.26 3.18 1uioA1 HIS 157 HB3 -0.14 -0.02 0.00 -0.04 3.20 3.00 1uioA1 HIS 157 HD2 -0.03 -0.02 0.05 -0.04 6.97 6.93 1uioA1 HIS 157 HE1 -0.18 0.03 -0.00 -0.04 7.75 7.56 1uioA1 GLN 158 H -0.09 0.17 -0.22 -0.55 8.47 7.78 1uioA1 GLN 158 HA -0.54 0.30 1.07 -0.75 4.36 4.43 1uioA1 GLN 158 HB2 -0.89 -0.07 0.17 -0.04 2.15 1.32 1uioA1 GLN 158 HB3 -1.57 -0.09 0.22 -0.04 2.02 0.54 1uioA1 GLN 158 HG2 -0.65 -0.04 -0.14 -0.04 2.40 1.53 1uioA1 GLN 158 HG3 -2.14 0.05 0.00 -0.04 2.39 0.26 1uioA1 GLN 158 HE21 -0.34 0.02 0.04 -0.04 6.97 6.65 1uioA1 GLN 158 HE22 -0.26 -0.04 -0.05 -0.04 7.69 7.30 1uioA1 PRO 159 HA -0.18 0.05 0.40 -0.51 4.44 4.20 1uioA1 PRO 159 HB2 -0.27 -0.03 -0.02 -0.04 2.28 1.92 1uioA1 PRO 159 HB3 -0.69 -0.00 0.09 -0.04 2.02 1.38 1uioA1 PRO 159 HG2 -0.42 0.04 0.08 -0.04 2.03 1.69 1uioA1 PRO 159 HG3 -0.47 0.10 0.07 -0.04 2.03 1.68 1uioA1 PRO 159 HD2 -0.35 0.40 -0.43 -0.04 3.68 3.26 1uioA1 PRO 159 HD3 -0.02 0.37 -0.17 -0.04 3.65 3.79 1uioA1 SER 160 H -0.28 0.17 -0.37 -0.55 8.46 7.43 1uioA1 SER 160 HA -0.05 0.08 0.41 -0.75 4.49 4.18 1uioA1 SER 160 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 1uioA1 SER 160 HB3 -0.15 0.00 0.09 -0.04 3.93 3.82 1uioA1 TRP 161 H 0.01 0.40 -0.36 -0.55 7.97 7.46 1uioA1 TRP 161 HA -0.16 0.18 0.78 -0.75 4.62 4.66 1uioA1 TRP 161 HB2 -0.24 0.14 0.17 -0.04 3.23 3.26 1uioA1 TRP 161 HB3 -0.88 -0.08 0.08 -0.04 3.23 2.31 1uioA1 TRP 161 HD1 -0.13 0.06 -0.22 -0.04 7.22 6.89 1uioA1 TRP 161 HE1 -0.05 0.27 -0.06 -0.04 10.20 10.32 1uioA1 TRP 161 HE3 -0.17 -0.06 0.05 -0.04 7.59 7.36 1uioA1 TRP 161 HZ2 -0.06 0.28 -0.25 -0.04 7.44 7.37 1uioA1 TRP 161 HZ3 -0.05 -0.08 -0.05 -0.04 7.13 6.91 1uioA1 TRP 161 HH2 -0.13 0.04 -0.14 -0.04 7.19 6.93 1uioA1 SER 162 H 0.14 0.26 -0.11 -0.55 8.46 8.21 1uioA1 SER 162 HA 0.17 -0.03 0.38 -0.75 4.49 4.25 1uioA1 SER 162 HB2 0.16 0.15 0.00 -0.04 3.95 4.22 1uioA1 SER 162 HB3 0.23 0.09 0.04 -0.04 3.93 4.25 1uioA1 LEU 163 H 0.08 0.21 -0.12 -0.55 8.37 8.00 1uioA1 LEU 163 HA 0.05 0.10 0.34 -0.75 4.35 4.09 1uioA1 LEU 163 HB2 0.05 0.02 0.06 -0.04 1.64 1.73 1uioA1 LEU 163 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 1uioA1 LEU 163 HG 0.05 -0.02 0.07 -0.04 1.64 1.70 1uioA1 LEU 163 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1uioA1 LEU 163 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 1uioA1 GLU 164 H 0.11 0.29 -0.34 -0.55 8.60 8.12 1uioA1 GLU 164 HA 0.06 0.10 0.44 -0.75 4.29 4.14 1uioA1 GLU 164 HB2 0.12 0.02 0.09 -0.04 2.09 2.28 1uioA1 GLU 164 HB3 0.23 0.11 0.11 -0.04 1.99 2.39 1uioA1 GLU 164 HG2 0.05 -0.05 -0.09 -0.04 2.34 2.21 1uioA1 GLU 164 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 1uioA1 VAL 165 H 0.14 0.38 -0.09 -0.55 8.24 8.12 1uioA1 VAL 165 HA 0.10 -0.02 0.40 -0.75 4.13 3.86 1uioA1 VAL 165 HB 0.09 0.21 0.18 -0.04 2.12 2.56 1uioA1 VAL 165 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.70 1uioA1 VAL 165 HG23 0.21 0.01 -0.08 -0.04 0.95 1.05 1uioA1 LEU 166 H 0.03 0.51 -0.09 -0.55 8.37 8.28 1uioA1 LEU 166 HA -0.04 0.03 0.28 -0.75 4.35 3.87 1uioA1 LEU 166 HB2 -0.04 0.01 0.11 -0.04 1.64 1.69 1uioA1 LEU 166 HB3 0.00 0.15 0.15 -0.04 1.64 1.91 1uioA1 LEU 166 HG -0.03 -0.02 -0.21 -0.04 1.64 1.35 1uioA1 LEU 166 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 1uioA1 LEU 166 HD23 -0.03 0.08 -0.01 -0.04 0.89 0.89 1uioA1 GLU 167 H 0.03 0.30 -0.37 -0.55 8.60 8.01 1uioA1 GLU 167 HA -0.00 0.06 0.42 -0.75 4.29 4.02 1uioA1 GLU 167 HB2 0.03 0.07 0.19 -0.04 2.09 2.33 1uioA1 GLU 167 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1uioA1 GLU 167 HG2 0.02 0.28 0.12 -0.04 2.34 2.72 1uioA1 GLU 167 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1uioA1 LEU 168 H 0.04 0.48 -0.23 -0.55 8.37 8.11 1uioA1 LEU 168 HA 0.15 -0.00 0.49 -0.75 4.35 4.23 1uioA1 LEU 168 HB2 0.04 0.16 0.23 -0.04 1.64 2.03 1uioA1 LEU 168 HB3 0.07 -0.06 -0.04 -0.04 1.64 1.57 1uioA1 LEU 168 HG 0.04 -0.05 -0.04 -0.04 1.64 1.54 1uioA1 LEU 168 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.93 1uioA1 LEU 168 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.61 1uioA1 CYS 169 H 0.02 0.49 -0.19 -0.55 8.50 8.27 1uioA1 CYS 169 HA 0.05 -0.02 0.35 -0.75 4.58 4.20 1uioA1 CYS 169 HB2 -0.03 0.18 0.10 -0.04 2.97 3.17 1uioA1 CYS 169 HB3 -0.03 0.01 -0.12 -0.04 2.97 2.78 1uioA1 LYS 170 H -0.01 0.51 -0.07 -0.55 8.42 8.30 1uioA1 LYS 170 HA -0.03 0.08 0.41 -0.75 4.32 4.03 1uioA1 LYS 170 HB2 -0.02 0.03 0.23 -0.04 1.87 2.06 1uioA1 LYS 170 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 1uioA1 LYS 170 HG2 -0.04 0.05 0.04 -0.04 1.46 1.47 1uioA1 LYS 170 HG3 -0.03 0.16 0.10 -0.04 1.46 1.64 1uioA1 LYS 170 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1uioA1 LYS 170 HD3 -0.02 -0.07 -0.10 -0.04 1.68 1.45 1uioA1 LYS 170 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 1uioA1 LYS 170 HE3 -0.03 0.03 0.02 -0.04 2.99 2.97 1uioA1 LYS 171 H -0.03 0.57 -0.05 -0.55 8.42 8.35 1uioA1 LYS 171 HA -0.14 0.03 0.35 -0.75 4.32 3.81 1uioA1 LYS 171 HB2 -0.12 -0.04 0.13 -0.04 1.87 1.79 1uioA1 LYS 171 HB3 -0.13 0.04 0.18 -0.04 1.79 1.84 1uioA1 LYS 171 HG2 -1.05 0.03 -0.24 -0.04 1.46 0.16 1uioA1 LYS 171 HG3 -0.34 -0.02 0.05 -0.04 1.46 1.12 1uioA1 LYS 171 HD2 -0.12 -0.02 0.01 -0.04 1.69 1.51 1uioA1 LYS 171 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.45 1uioA1 LYS 171 HE2 -0.47 0.03 -0.03 -0.04 2.99 2.48 1uioA1 LYS 171 HE3 -0.17 0.01 0.00 -0.04 2.99 2.79 1uioA1 TYR 172 H 0.07 0.45 -0.35 -0.55 8.29 7.91 1uioA1 TYR 172 HA 0.01 0.17 0.90 -0.75 4.56 4.88 1uioA1 TYR 172 HB2 0.00 0.18 0.12 -0.04 3.06 3.32 1uioA1 TYR 172 HB3 0.02 -0.08 0.16 -0.04 2.98 3.04 1uioA1 TYR 172 HD2 0.01 0.17 0.09 -0.04 7.15 7.37 1uioA1 TYR 172 HE2 0.00 -0.06 0.01 -0.04 6.85 6.76 1uioA1 ASN 173 H 0.01 0.35 -0.41 -0.55 8.53 7.94 1uioA1 ASN 173 HA 0.05 0.19 0.52 -0.75 4.76 4.77 1uioA1 ASN 173 HB2 -0.01 0.28 0.26 -0.04 2.88 3.37 1uioA1 ASN 173 HB3 0.00 -0.11 0.14 -0.04 2.79 2.78 1uioA1 ASN 173 HD21 -0.06 0.07 0.04 -0.04 7.03 7.04 1uioA1 ASN 173 HD22 -0.03 0.00 0.06 -0.04 7.74 7.73 1uioA1 GLN 174 H 0.08 0.73 0.21 -0.55 8.47 8.94 1uioA1 GLN 174 HA 0.09 -0.02 0.11 -0.75 4.36 3.79 1uioA1 GLN 174 HB2 0.05 0.14 -0.12 -0.04 2.15 2.18 1uioA1 GLN 174 HB3 0.07 -0.08 0.15 -0.04 2.02 2.11 1uioA1 GLN 174 HG2 0.07 0.05 -0.02 -0.04 2.40 2.46 1uioA1 GLN 174 HG3 0.06 -0.03 -0.01 -0.04 2.39 2.37 1uioA1 GLN 174 HE21 0.18 0.40 0.16 -0.04 6.97 7.67 1uioA1 GLN 174 HE22 0.18 0.02 0.10 -0.04 7.69 7.95 1uioA1 LYS 175 H 0.10 0.52 -1.26 -0.55 8.42 7.22 1uioA1 LYS 175 HA 0.09 0.04 0.49 -0.75 4.32 4.19 1uioA1 LYS 175 HB2 0.19 0.00 0.13 -0.04 1.87 2.15 1uioA1 LYS 175 HB3 0.14 -0.09 0.15 -0.04 1.79 1.95 1uioA1 LYS 175 HG2 0.05 -0.09 0.00 -0.04 1.46 1.38 1uioA1 LYS 175 HG3 0.05 0.31 -0.08 -0.04 1.46 1.69 1uioA1 LYS 175 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 1uioA1 LYS 175 HD3 -0.03 0.07 0.12 -0.04 1.68 1.79 1uioA1 LYS 175 HE2 0.03 -0.09 0.07 -0.04 2.99 2.96 1uioA1 LYS 175 HE3 -0.00 -0.07 0.04 -0.04 2.99 2.92 1uioA1 THR 176 H 0.10 0.60 -1.31 -0.55 8.28 7.11 1uioA1 THR 176 HA 0.10 0.08 0.30 -0.75 4.39 4.11 1uioA1 THR 176 HB 0.08 0.06 0.14 -0.04 4.32 4.56 1uioA1 THR 176 HG23 0.07 0.10 -0.13 -0.04 1.22 1.22 1uioA1 VAL 177 H 0.12 0.51 -0.44 -0.55 8.24 7.88 1uioA1 VAL 177 HA 0.06 0.11 0.17 -0.75 4.13 3.71 1uioA1 VAL 177 HB 0.11 0.16 -0.12 -0.04 2.12 2.23 1uioA1 VAL 177 HG13 0.01 -0.04 -0.22 -0.04 0.97 0.68 1uioA1 VAL 177 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.79 1uioA1 VAL 178 H 0.09 0.58 0.48 -0.55 8.24 8.84 1uioA1 VAL 178 HA 0.12 0.18 0.92 -0.75 4.13 4.59 1uioA1 VAL 178 HB 0.25 0.16 0.11 -0.04 2.12 2.59 1uioA1 VAL 178 HG13 0.16 0.04 -0.08 -0.04 0.97 1.04 1uioA1 VAL 178 HG23 0.24 0.01 -0.07 -0.04 0.95 1.08 1uioA1 ALA 179 H 0.04 0.15 0.25 -0.55 8.40 8.29 1uioA1 ALA 179 HA -0.12 0.25 0.63 -0.75 4.34 4.35 1uioA1 ALA 179 HB3 -0.16 0.01 -0.28 -0.04 1.41 0.94 1uioA1 MET 180 H -0.13 0.62 0.24 -0.55 8.47 8.65 1uioA1 MET 180 HA -0.05 0.20 0.94 -0.75 4.52 4.85 1uioA1 MET 180 HB2 -0.14 -0.02 -0.03 -0.04 2.15 1.92 1uioA1 MET 180 HB3 -0.26 0.13 0.14 -0.04 2.03 2.00 1uioA1 MET 180 HG2 -0.15 0.06 -0.15 -0.04 2.63 2.36 1uioA1 MET 180 HG3 -0.07 -0.02 0.09 -0.04 2.56 2.53 1uioA1 MET 180 HE3 -0.08 -0.01 -0.08 -0.04 2.10 1.89 1uioA1 ASP 181 H 0.03 0.46 0.21 -0.55 8.40 8.55 1uioA1 ASP 181 HA 0.18 0.51 0.74 -0.75 4.63 5.30 1uioA1 ASP 181 HB2 0.07 0.06 -0.31 -0.04 2.71 2.48 1uioA1 ASP 181 HB3 0.09 -0.09 -0.20 -0.04 2.70 2.46 1uioA1 LEU 182 H 0.22 0.15 0.04 -0.55 8.37 8.24 1uioA1 LEU 182 HA 0.05 0.17 0.61 -0.75 4.35 4.42 1uioA1 LEU 182 HB2 0.06 0.14 0.05 -0.04 1.64 1.85 1uioA1 LEU 182 HB3 0.01 -0.07 0.25 -0.04 1.64 1.79 1uioA1 LEU 182 HG -0.15 -0.07 -0.18 -0.04 1.64 1.21 1uioA1 LEU 182 HD13 -0.56 0.02 -0.22 -0.04 0.93 0.13 1uioA1 LEU 182 HD23 -0.27 0.03 -0.06 -0.04 0.89 0.55 1uioA1 ALA 183 H 0.05 0.67 0.14 -0.55 8.40 8.71 1uioA1 ALA 183 HA -0.29 0.20 0.92 -0.75 4.34 4.41 1uioA1 ALA 183 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1uioA1 GLY 184 H -0.18 0.18 0.13 -0.55 8.43 8.01 1uioA1 GLY 184 HA2 -0.07 0.10 0.31 -0.51 4.01 3.84 1uioA1 GLY 184 HA3 -0.03 0.09 0.99 -0.51 4.01 4.54 1uioA1 ASP 185 H 0.00 0.15 0.12 -0.55 8.40 8.13 1uioA1 ASP 185 HA 0.02 0.08 0.48 -0.75 4.63 4.47 1uioA1 ASP 185 HB2 -0.01 0.08 0.09 -0.04 2.71 2.83 1uioA1 ASP 185 HB3 0.02 0.04 0.21 -0.04 2.70 2.93 1uioA1 GLU 186 H 0.02 0.28 0.24 -0.55 8.60 8.59 1uioA1 GLU 186 HA -0.02 0.14 0.25 -0.75 4.29 3.92 1uioA1 GLU 186 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 1uioA1 GLU 186 HB3 -0.00 -0.03 -0.04 -0.04 1.99 1.88 1uioA1 GLU 186 HG2 -0.03 0.06 0.11 -0.04 2.34 2.44 1uioA1 GLU 186 HG3 -0.01 0.19 -0.01 -0.04 2.34 2.48 1uioA1 THR 187 H 0.01 -0.03 -0.51 -0.55 8.28 7.20 1uioA1 THR 187 HA -0.01 0.13 0.49 -0.75 4.39 4.25 1uioA1 THR 187 HB 0.01 0.08 0.06 -0.04 4.32 4.42 1uioA1 THR 187 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1uioA1 ILE 188 H 0.02 0.29 -0.26 -0.55 8.25 7.74 1uioA1 ILE 188 HA 0.05 0.03 0.32 -0.75 4.18 3.83 1uioA1 ILE 188 HB 0.05 0.03 0.14 -0.04 1.89 2.08 1uioA1 ILE 188 HG12 0.09 0.04 0.04 -0.04 1.49 1.61 1uioA1 ILE 188 HG13 0.05 -0.08 0.11 -0.04 1.21 1.24 1uioA1 ILE 188 HG23 0.23 0.02 -0.14 -0.04 0.93 1.00 1uioA1 ILE 188 HD13 0.19 -0.01 -0.01 -0.04 0.88 1.00 1uioA1 GLU 189 H 0.03 0.16 0.32 -0.55 8.60 8.56 1uioA1 GLU 189 HA -0.02 -0.03 0.38 -0.75 4.29 3.87 1uioA1 GLU 189 HB2 0.02 0.04 0.22 -0.04 2.09 2.33 1uioA1 GLU 189 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 1uioA1 GLU 189 HG2 -0.00 -0.08 0.07 -0.04 2.34 2.29 1uioA1 GLU 189 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 1uioA1 GLY 190 H -0.07 0.09 0.18 -0.55 8.43 8.09 1uioA1 GLY 190 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 1uioA1 GLY 190 HA3 -0.05 0.16 0.40 -0.51 4.01 4.00 1uioA1 SER 191 H -0.31 0.59 -0.25 -0.55 8.46 7.95 1uioA1 SER 191 HA -2.84 0.09 0.34 -0.75 4.49 1.32 1uioA1 SER 191 HB2 -0.15 -0.07 0.00 -0.04 3.95 3.69 1uioA1 SER 191 HB3 -0.11 0.03 0.02 -0.04 3.93 3.82 1uioA1 SER 192 H -0.26 0.01 -0.31 -0.55 8.46 7.36 1uioA1 SER 192 HA -0.16 0.09 0.38 -0.75 4.49 4.05 1uioA1 SER 192 HB2 -0.12 -0.05 0.01 -0.04 3.95 3.76 1uioA1 SER 192 HB3 -0.11 0.07 -0.01 -0.04 3.93 3.84 1uioA1 LEU 193 H -0.25 0.30 -0.36 -0.55 8.37 7.51 1uioA1 LEU 193 HA -0.03 0.20 0.62 -0.75 4.35 4.39 1uioA1 LEU 193 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.63 1uioA1 LEU 193 HB3 0.00 0.01 0.08 -0.04 1.64 1.70 1uioA1 LEU 193 HG -0.01 0.03 0.01 -0.04 1.64 1.63 1uioA1 LEU 193 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1uioA1 LEU 193 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 1uioA1 PHE 194 H -0.25 0.27 -0.24 -0.55 8.34 7.57 1uioA1 PHE 194 HA -0.06 0.10 0.36 -0.75 4.62 4.26 1uioA1 PHE 194 HB2 -0.29 -0.01 0.13 -0.04 3.15 2.94 1uioA1 PHE 194 HB3 -0.25 -0.12 0.04 -0.04 3.06 2.70 1uioA1 PHE 194 HD2 -0.12 0.01 0.05 -0.04 7.28 7.18 1uioA1 PHE 194 HE2 -0.04 0.05 -0.02 -0.04 7.38 7.33 1uioA1 PHE 194 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 1uioA1 PRO 195 HA 0.04 0.11 0.42 -0.51 4.44 4.50 1uioA1 PRO 195 HB2 -0.02 -0.07 0.15 -0.04 2.28 2.29 1uioA1 PRO 195 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1uioA1 PRO 195 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1uioA1 PRO 195 HG3 0.02 0.10 0.13 -0.04 2.03 2.23 1uioA1 PRO 195 HD2 0.01 0.05 0.23 -0.04 3.68 3.94 1uioA1 PRO 195 HD3 0.10 0.24 0.23 -0.04 3.65 4.17 1uioA1 GLY 196 H -0.06 0.10 -0.15 -0.55 8.43 7.78 1uioA1 GLY 196 HA2 0.01 0.05 0.26 -0.51 4.01 3.81 1uioA1 GLY 196 HA3 -0.07 0.09 0.29 -0.51 4.01 3.80 1uioA1 HIS 197 H -0.05 0.19 -0.30 -0.55 8.41 7.71 1uioA1 HIS 197 HA 0.17 -0.03 0.45 -0.75 4.63 4.47 1uioA1 HIS 197 HB2 0.05 0.19 0.11 -0.04 3.26 3.56 1uioA1 HIS 197 HB3 0.05 0.02 0.02 -0.04 3.20 3.24 1uioA1 HIS 197 HD2 -0.08 0.67 0.18 -0.04 6.97 7.69 1uioA1 HIS 197 HE1 0.07 0.15 -0.33 -0.04 7.75 7.60 1uioA1 VAL 198 H 0.15 0.54 -0.04 -0.55 8.24 8.34 1uioA1 VAL 198 HA 0.10 0.05 0.30 -0.75 4.13 3.82 1uioA1 VAL 198 HB 0.07 0.03 0.11 -0.04 2.12 2.28 1uioA1 VAL 198 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.85 1uioA1 VAL 198 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1uioA1 GLU 199 H 0.09 0.79 -0.10 -0.55 8.60 8.83 1uioA1 GLU 199 HA 0.06 0.02 0.31 -0.75 4.29 3.93 1uioA1 GLU 199 HB2 0.05 0.03 -0.01 -0.04 2.09 2.12 1uioA1 GLU 199 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 1uioA1 GLU 199 HG2 0.03 -0.01 0.00 -0.04 2.34 2.32 1uioA1 GLU 199 HG3 0.04 0.08 0.06 -0.04 2.34 2.48 1uioA1 ALA 200 H 0.14 0.42 -0.29 -0.55 8.40 8.12 1uioA1 ALA 200 HA 0.03 -0.01 0.48 -0.75 4.34 4.08 1uioA1 ALA 200 HB3 0.11 0.01 0.06 -0.04 1.41 1.55 1uioA1 TYR 201 H 0.31 0.58 -0.05 -0.55 8.29 8.59 1uioA1 TYR 201 HA 0.01 0.04 0.55 -0.75 4.56 4.40 1uioA1 TYR 201 HB2 0.03 0.06 0.18 -0.04 3.06 3.29 1uioA1 TYR 201 HB3 0.01 0.25 0.11 -0.04 2.98 3.31 1uioA1 TYR 201 HD2 0.03 0.29 -0.01 -0.04 7.15 7.42 1uioA1 TYR 201 HE2 0.00 -0.08 -0.11 -0.04 6.85 6.62 1uioA1 GLU 202 H 0.12 0.60 0.03 -0.55 8.60 8.80 1uioA1 GLU 202 HA 0.06 0.06 0.29 -0.75 4.29 3.94 1uioA1 GLU 202 HB2 0.05 0.04 0.15 -0.04 2.09 2.28 1uioA1 GLU 202 HB3 0.03 -0.06 0.09 -0.04 1.99 2.02 1uioA1 GLU 202 HG2 0.06 0.05 0.06 -0.04 2.34 2.47 1uioA1 GLU 202 HG3 0.07 0.28 0.02 -0.04 2.34 2.68 1uioA1 GLY 203 H 0.02 0.30 -0.63 -0.55 8.43 7.57 1uioA1 GLY 203 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1uioA1 GLY 203 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1uioA1 ALA 204 H -0.06 0.41 -0.16 -0.55 8.40 8.04 1uioA1 ALA 204 HA -0.11 -0.04 0.54 -0.75 4.34 3.98 1uioA1 ALA 204 HB3 -0.20 0.08 0.14 -0.04 1.41 1.39 1uioA1 VAL 205 H -0.02 0.60 -0.07 -0.55 8.24 8.20 1uioA1 VAL 205 HA -0.03 0.07 0.35 -0.75 4.13 3.76 1uioA1 VAL 205 HB 0.01 0.09 0.15 -0.04 2.12 2.34 1uioA1 VAL 205 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1uioA1 VAL 205 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 1uioA1 LYS 206 H -0.01 0.42 -0.04 -0.55 8.42 8.24 1uioA1 LYS 206 HA -0.02 0.04 0.33 -0.75 4.32 3.93 1uioA1 LYS 206 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.85 1uioA1 LYS 206 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1uioA1 LYS 206 HG2 -0.01 0.03 0.17 -0.04 1.46 1.61 1uioA1 LYS 206 HG3 -0.02 0.06 -0.11 -0.04 1.46 1.35 1uioA1 LYS 206 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1uioA1 LYS 206 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1uioA1 LYS 206 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1uioA1 LYS 206 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1uioA1 ASN 207 H -0.05 0.41 -0.43 -0.55 8.53 7.92 1uioA1 ASN 207 HA -0.04 0.15 0.93 -0.75 4.76 5.05 1uioA1 ASN 207 HB2 -0.05 0.10 0.12 -0.04 2.88 3.00 1uioA1 ASN 207 HB3 -0.05 -0.07 0.17 -0.04 2.79 2.81 1uioA1 ASN 207 HD21 -0.02 -0.14 -0.01 -0.04 7.03 6.82 1uioA1 ASN 207 HD22 -0.03 0.77 0.19 -0.04 7.74 8.62 1uioA1 GLY 208 H -0.07 0.39 -0.33 -0.55 8.43 7.88 1uioA1 GLY 208 HA2 -0.12 0.04 0.29 -0.51 4.01 3.71 1uioA1 GLY 208 HA3 -0.11 -0.05 0.34 -0.51 4.01 3.68 1uioA1 ILE 209 H -0.13 0.61 -0.00 -0.55 8.25 8.17 1uioA1 ILE 209 HA -0.20 0.10 0.75 -0.75 4.18 4.07 1uioA1 ILE 209 HB -0.14 -0.08 0.18 -0.04 1.89 1.80 1uioA1 ILE 209 HG12 -0.09 0.07 -0.19 -0.04 1.49 1.24 1uioA1 ILE 209 HG13 -0.08 -0.08 -0.03 -0.04 1.21 0.98 1uioA1 ILE 209 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.69 1uioA1 ILE 209 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 1uioA1 HIS 210 H -0.36 0.22 0.19 -0.55 8.41 7.91 1uioA1 HIS 210 HA -0.32 0.09 0.48 -0.75 4.63 4.13 1uioA1 HIS 210 HB2 -0.69 0.21 0.35 -0.04 3.26 3.09 1uioA1 HIS 210 HB3 -2.01 -0.10 0.05 -0.04 3.20 1.10 1uioA1 HIS 210 HD2 -0.04 0.16 0.25 -0.04 6.97 7.30 1uioA1 HIS 210 HE1 0.09 -0.02 0.01 -0.04 7.75 7.78 1uioA1 ARG 211 H -0.24 0.20 0.23 -0.55 8.46 8.09 1uioA1 ARG 211 HA -0.09 0.20 1.14 -0.75 4.34 4.84 1uioA1 ARG 211 HB2 0.09 -0.01 0.18 -0.04 1.90 2.13 1uioA1 ARG 211 HB3 0.31 -0.02 -0.10 -0.04 1.80 1.95 1uioA1 ARG 211 HG2 -0.12 -0.07 -0.05 -0.04 1.67 1.38 1uioA1 ARG 211 HG3 -0.13 0.14 -0.42 -0.04 1.67 1.23 1uioA1 ARG 211 HD2 0.10 0.32 0.01 -0.04 3.22 3.61 1uioA1 ARG 211 HD3 0.10 0.02 -0.01 -0.04 3.22 3.29 1uioA1 THR 212 H 0.14 0.78 0.39 -0.55 8.28 9.04 1uioA1 THR 212 HA 0.21 0.20 0.81 -0.75 4.39 4.86 1uioA1 THR 212 HB 0.42 0.09 -0.16 -0.04 4.32 4.62 1uioA1 THR 212 HG23 0.14 -0.01 -0.22 -0.04 1.22 1.08 1uioA1 VAL 213 H 0.10 0.37 0.14 -0.55 8.24 8.31 1uioA1 VAL 213 HA 0.15 -0.07 0.71 -0.75 4.13 4.16 1uioA1 VAL 213 HB 0.01 0.01 0.02 -0.04 2.12 2.12 1uioA1 VAL 213 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 1uioA1 VAL 213 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 1uioA1 HIS 214 H 0.33 0.38 0.23 -0.55 8.41 8.80 1uioA1 HIS 214 HA 0.14 0.03 0.58 -0.75 4.63 4.62 1uioA1 HIS 214 HB2 0.09 0.17 0.27 -0.04 3.26 3.75 1uioA1 HIS 214 HB3 0.12 -0.08 0.04 -0.04 3.20 3.23 1uioA1 HIS 214 HD2 0.34 0.01 -0.04 -0.04 6.97 7.23 1uioA1 HIS 214 HE1 0.11 -0.01 -0.14 -0.04 7.75 7.67 1uioA1 ALA 215 H 0.08 0.71 0.35 -0.55 8.40 9.00 1uioA1 ALA 215 HA 0.03 -0.03 0.42 -0.75 4.34 4.01 1uioA1 ALA 215 HB3 0.03 0.06 -0.18 -0.04 1.41 1.28 1uioA1 GLY 216 H -0.02 0.13 0.02 -0.55 8.43 8.02 1uioA1 GLY 216 HA2 -0.03 0.28 0.10 -0.51 4.01 3.85 1uioA1 GLY 216 HA3 0.06 0.09 0.33 -0.51 4.01 3.98 1uioA1 GLU 217 H -0.01 -0.04 -0.39 -0.55 8.60 7.61 1uioA1 GLU 217 HA 0.09 0.09 0.49 -0.75 4.29 4.20 1uioA1 GLU 217 HB2 0.09 0.03 0.01 -0.04 2.09 2.18 1uioA1 GLU 217 HB3 0.06 -0.17 0.09 -0.04 1.99 1.93 1uioA1 GLU 217 HG2 0.12 0.07 -0.19 -0.04 2.34 2.29 1uioA1 GLU 217 HG3 0.20 0.03 -0.02 -0.04 2.34 2.51 1uioA1 VAL 218 H -0.07 -0.19 0.05 -0.55 8.24 7.48 1uioA1 VAL 218 HA -0.22 0.44 0.87 -0.75 4.13 4.46 1uioA1 VAL 218 HB -0.02 0.11 0.07 -0.04 2.12 2.23 1uioA1 VAL 218 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 1uioA1 VAL 218 HG23 -0.01 -0.05 -0.15 -0.04 0.95 0.70 1uioA1 GLY 219 H -0.16 -0.30 0.03 -0.55 8.43 7.44 1uioA1 GLY 219 HA2 -0.09 0.22 0.58 -0.51 4.01 4.22 1uioA1 GLY 219 HA3 -0.08 -0.04 0.33 -0.51 4.01 3.72 1uioA1 SER 220 H -0.02 0.07 0.14 -0.55 8.46 8.11 1uioA1 SER 220 HA 0.10 0.33 0.55 -0.75 4.49 4.72 1uioA1 SER 220 HB2 0.05 0.11 0.16 -0.04 3.95 4.23 1uioA1 SER 220 HB3 0.03 0.11 0.10 -0.04 3.93 4.13 1uioA1 PRO 221 HA 0.09 0.07 0.29 -0.51 4.44 4.37 1uioA1 PRO 221 HB2 0.05 0.00 0.08 -0.04 2.28 2.38 1uioA1 PRO 221 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 1uioA1 PRO 221 HG2 0.06 0.11 -0.04 -0.04 2.03 2.12 1uioA1 PRO 221 HG3 0.08 0.29 0.08 -0.04 2.03 2.44 1uioA1 PRO 221 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 1uioA1 PRO 221 HD3 0.12 0.24 0.18 -0.04 3.65 4.15 1uioA1 GLU 222 H 0.03 0.17 -0.24 -0.55 8.60 8.02 1uioA1 GLU 222 HA 0.02 0.10 0.31 -0.75 4.29 3.97 1uioA1 GLU 222 HB2 0.02 0.07 0.07 -0.04 2.09 2.21 1uioA1 GLU 222 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1uioA1 GLU 222 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1uioA1 GLU 222 HG3 -0.00 -0.03 -0.20 -0.04 2.34 2.07 1uioA1 VAL 223 H 0.01 0.38 -0.39 -0.55 8.24 7.70 1uioA1 VAL 223 HA -0.02 0.08 0.40 -0.75 4.13 3.83 1uioA1 VAL 223 HB -0.01 0.02 0.04 -0.04 2.12 2.12 1uioA1 VAL 223 HG13 -0.03 0.00 0.00 -0.04 0.97 0.90 1uioA1 VAL 223 HG23 -0.03 -0.02 0.08 -0.04 0.95 0.94 1uioA1 VAL 224 H 0.04 0.27 -0.20 -0.55 8.24 7.80 1uioA1 VAL 224 HA 0.04 0.04 0.35 -0.75 4.13 3.80 1uioA1 VAL 224 HB 0.09 0.14 0.11 -0.04 2.12 2.42 1uioA1 VAL 224 HG13 0.14 0.02 -0.12 -0.04 0.97 0.97 1uioA1 VAL 224 HG23 0.10 0.00 -0.23 -0.04 0.95 0.78 1uioA1 ARG 225 H 0.04 0.61 -0.03 -0.55 8.46 8.53 1uioA1 ARG 225 HA 0.03 0.07 0.25 -0.75 4.34 3.94 1uioA1 ARG 225 HB2 0.04 -0.02 0.02 -0.04 1.90 1.90 1uioA1 ARG 225 HB3 0.02 0.00 0.09 -0.04 1.80 1.87 1uioA1 ARG 225 HG2 0.01 0.03 -0.35 -0.04 1.67 1.32 1uioA1 ARG 225 HG3 0.02 0.02 -0.01 -0.04 1.67 1.67 1uioA1 ARG 225 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 1uioA1 ARG 225 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 1uioA1 GLU 226 H -0.00 0.42 -0.39 -0.55 8.60 8.08 1uioA1 GLU 226 HA -0.01 0.06 0.54 -0.75 4.29 4.12 1uioA1 GLU 226 HB2 -0.04 0.06 0.08 -0.04 2.09 2.14 1uioA1 GLU 226 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.90 1uioA1 GLU 226 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1uioA1 GLU 226 HG3 -0.01 0.31 0.11 -0.04 2.34 2.71 1uioA1 ALA 227 H -0.02 0.37 -0.21 -0.55 8.40 7.99 1uioA1 ALA 227 HA -0.12 0.01 0.35 -0.75 4.34 3.83 1uioA1 ALA 227 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1uioA1 VAL 228 H -0.00 0.58 -0.15 -0.55 8.24 8.12 1uioA1 VAL 228 HA 0.01 0.11 0.39 -0.75 4.13 3.88 1uioA1 VAL 228 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 1uioA1 VAL 228 HG13 0.01 0.03 -0.17 -0.04 0.97 0.81 1uioA1 VAL 228 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 1uioA1 ASP 229 H 0.00 0.61 0.00 -0.55 8.40 8.47 1uioA1 ASP 229 HA 0.01 0.21 0.47 -0.75 4.63 4.56 1uioA1 ASP 229 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1uioA1 ASP 229 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1uioA1 ILE 230 H -0.02 0.44 -0.01 -0.55 8.25 8.11 1uioA1 ILE 230 HA 0.01 0.21 1.01 -0.75 4.18 4.65 1uioA1 ILE 230 HB -0.03 0.03 0.15 -0.04 1.89 2.00 1uioA1 ILE 230 HG12 0.00 0.07 -0.06 -0.04 1.49 1.45 1uioA1 ILE 230 HG13 -0.00 -0.08 -0.17 -0.04 1.21 0.91 1uioA1 ILE 230 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1uioA1 ILE 230 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1uioA1 LEU 231 H -0.06 0.40 0.07 -0.55 8.37 8.24 1uioA1 LEU 231 HA -0.01 0.06 0.41 -0.75 4.35 4.05 1uioA1 LEU 231 HB2 -0.20 0.01 0.21 -0.04 1.64 1.62 1uioA1 LEU 231 HB3 -0.43 -0.01 -0.03 -0.04 1.64 1.13 1uioA1 LEU 231 HG -1.25 -0.03 -0.04 -0.04 1.64 0.28 1uioA1 LEU 231 HD13 -0.11 0.00 -0.12 -0.04 0.93 0.66 1uioA1 LEU 231 HD23 -0.33 -0.04 -0.05 -0.04 0.89 0.44 1uioA1 LYS 232 H 0.01 0.07 -0.44 -0.55 8.42 7.51 1uioA1 LYS 232 HA 0.04 0.29 0.33 -0.75 4.32 4.22 1uioA1 LYS 232 HB2 0.10 0.14 0.12 -0.04 1.87 2.19 1uioA1 LYS 232 HB3 0.05 -0.05 0.12 -0.04 1.79 1.88 1uioA1 LYS 232 HG2 0.06 0.03 -0.58 -0.04 1.46 0.93 1uioA1 LYS 232 HG3 0.05 -0.07 -0.13 -0.04 1.46 1.26 1uioA1 LYS 232 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 1uioA1 LYS 232 HD3 0.03 0.08 -0.21 -0.04 1.68 1.54 1uioA1 LYS 232 HE2 0.03 0.03 -0.08 -0.04 2.99 2.92 1uioA1 LYS 232 HE3 0.02 -0.09 -0.04 -0.04 2.99 2.85 1uioA1 THR 233 H 0.03 0.32 -0.09 -0.55 8.28 7.98 1uioA1 THR 233 HA 0.15 0.04 0.21 -0.75 4.39 4.04 1uioA1 THR 233 HB 0.06 -0.01 -0.44 -0.04 4.32 3.89 1uioA1 THR 233 HG23 0.12 -0.01 -0.22 -0.04 1.22 1.07 1uioA1 GLU 234 H 0.16 0.52 0.36 -0.55 8.60 9.09 1uioA1 GLU 234 HA 0.10 0.13 0.60 -0.75 4.29 4.36 1uioA1 GLU 234 HB2 0.38 0.02 0.20 -0.04 2.09 2.65 1uioA1 GLU 234 HB3 0.28 0.03 0.13 -0.04 1.99 2.38 1uioA1 GLU 234 HG2 0.12 0.06 0.02 -0.04 2.34 2.49 1uioA1 GLU 234 HG3 0.10 0.03 0.17 -0.04 2.34 2.59 1uioA1 ARG 235 H 0.19 0.19 0.21 -0.55 8.46 8.49 1uioA1 ARG 235 HA 0.02 0.24 0.76 -0.75 4.34 4.61 1uioA1 ARG 235 HB2 0.18 -0.18 -0.10 -0.04 1.90 1.76 1uioA1 ARG 235 HB3 0.13 -0.01 -0.07 -0.04 1.80 1.81 1uioA1 ARG 235 HG2 0.04 0.19 -0.19 -0.04 1.67 1.67 1uioA1 ARG 235 HG3 0.21 -0.00 -0.24 -0.04 1.67 1.60 1uioA1 ARG 235 HD2 0.08 -0.17 -0.21 -0.04 3.22 2.88 1uioA1 ARG 235 HD3 0.09 -0.02 -0.18 -0.04 3.22 3.07 1uioA1 VAL 236 H -0.11 0.67 0.18 -0.55 8.24 8.43 1uioA1 VAL 236 HA 0.02 0.21 0.85 -0.75 4.13 4.46 1uioA1 VAL 236 HB -0.10 0.05 0.03 -0.04 2.12 2.06 1uioA1 VAL 236 HG13 0.12 -0.05 -0.28 -0.04 0.97 0.72 1uioA1 VAL 236 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 1uioA1 GLY 237 H 0.05 0.73 0.14 -0.55 8.43 8.80 1uioA1 GLY 237 HA2 0.03 0.09 0.59 -0.51 4.01 4.21 1uioA1 GLY 237 HA3 -0.00 -0.07 0.23 -0.51 4.01 3.66 1uioA1 ALA 238 H -0.16 0.76 0.21 -0.55 8.40 8.66 1uioA1 ALA 238 HA -0.54 0.02 0.35 -0.75 4.34 3.42 1uioA1 ALA 238 HB3 -0.29 0.03 0.04 -0.04 1.41 1.15 1uioA1 GLY 239 H -0.13 0.45 0.11 -0.55 8.43 8.31 1uioA1 GLY 239 HA2 0.09 0.01 0.26 -0.51 4.01 3.87 1uioA1 GLY 239 HA3 0.29 0.12 0.15 -0.51 4.01 4.05 1uioA1 TYR 240 H -0.66 0.08 -0.49 -0.55 8.29 6.67 1uioA1 TYR 240 HA -0.14 0.04 0.20 -0.75 4.56 3.90 1uioA1 TYR 240 HB2 0.07 0.22 0.02 -0.04 3.06 3.32 1uioA1 TYR 240 HB3 -0.19 -0.12 0.08 -0.04 2.98 2.71 1uioA1 TYR 240 HD2 0.00 0.13 -0.01 -0.04 7.15 7.23 1uioA1 TYR 240 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.79 1uioA1 HIS 241 H 0.31 0.33 -0.24 -0.55 8.41 8.25 1uioA1 HIS 241 HA 0.02 0.14 0.42 -0.75 4.63 4.45 1uioA1 HIS 241 HB2 0.04 -0.16 -0.03 -0.04 3.26 3.08 1uioA1 HIS 241 HB3 0.03 -0.13 0.04 -0.04 3.20 3.10 1uioA1 HIS 241 HD2 0.03 -0.13 -0.10 -0.04 6.97 6.72 1uioA1 HIS 241 HE1 0.10 0.58 0.20 -0.04 7.75 8.58 1uioA1 THR 242 H 0.10 0.62 -0.37 -0.55 8.28 8.08 1uioA1 THR 242 HA 0.12 -0.06 0.37 -0.75 4.39 4.07 1uioA1 THR 242 HB 0.08 0.07 0.01 -0.04 4.32 4.44 1uioA1 THR 242 HG23 0.29 -0.02 -0.12 -0.04 1.22 1.33 1uioA1 ILE 243 H -0.15 0.36 -0.22 -0.55 8.25 7.70 1uioA1 ILE 243 HA -0.24 0.04 0.12 -0.75 4.18 3.35 1uioA1 ILE 243 HB -0.32 0.00 0.11 -0.04 1.89 1.64 1uioA1 ILE 243 HG12 -0.18 0.14 -0.02 -0.04 1.49 1.39 1uioA1 ILE 243 HG13 -0.15 -0.01 -0.35 -0.04 1.21 0.66 1uioA1 ILE 243 HG23 -0.63 0.02 0.04 -0.04 0.93 0.32 1uioA1 ILE 243 HD13 -0.25 -0.02 0.03 -0.04 0.88 0.60 1uioA1 GLU 244 H -0.01 0.34 -0.99 -0.55 8.60 7.39 1uioA1 GLU 244 HA -0.02 0.13 0.67 -0.75 4.29 4.32 1uioA1 GLU 244 HB2 0.03 0.17 0.12 -0.04 2.09 2.36 1uioA1 GLU 244 HB3 0.01 -0.07 0.14 -0.04 1.99 2.03 1uioA1 GLU 244 HG2 -0.06 0.00 0.02 -0.04 2.34 2.25 1uioA1 GLU 244 HG3 -0.10 -0.04 -0.10 -0.04 2.34 2.06 1uioA1 ASP 245 H 0.06 0.74 -0.15 -0.55 8.40 8.50 1uioA1 ASP 245 HA 0.05 0.17 0.89 -0.75 4.63 4.98 1uioA1 ASP 245 HB2 0.06 -0.00 0.03 -0.04 2.71 2.75 1uioA1 ASP 245 HB3 0.09 0.05 0.29 -0.04 2.70 3.09 1uioA1 GLU 246 H 0.06 0.28 -0.10 -0.55 8.60 8.29 1uioA1 GLU 246 HA 0.16 0.11 0.31 -0.75 4.29 4.11 1uioA1 GLU 246 HB2 0.06 -0.04 0.13 -0.04 2.09 2.19 1uioA1 GLU 246 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 1uioA1 GLU 246 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1uioA1 GLU 246 HG3 0.05 0.03 0.04 -0.04 2.34 2.41 1uioA1 ALA 247 H 0.06 0.08 -0.21 -0.55 8.40 7.79 1uioA1 ALA 247 HA 0.05 0.10 0.28 -0.75 4.34 4.02 1uioA1 ALA 247 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1uioA1 LEU 248 H 0.08 0.05 -0.17 -0.55 8.37 7.78 1uioA1 LEU 248 HA 0.08 0.05 0.30 -0.75 4.35 4.02 1uioA1 LEU 248 HB2 0.08 -0.07 0.10 -0.04 1.64 1.70 1uioA1 LEU 248 HB3 0.12 0.17 0.18 -0.04 1.64 2.07 1uioA1 LEU 248 HG 0.14 0.04 -0.17 -0.04 1.64 1.61 1uioA1 LEU 248 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 1uioA1 LEU 248 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 1uioA1 TYR 249 H 0.23 0.64 -0.17 -0.55 8.29 8.44 1uioA1 TYR 249 HA 0.14 -0.02 0.25 -0.75 4.56 4.18 1uioA1 TYR 249 HB2 0.08 0.02 -0.24 -0.04 3.06 2.88 1uioA1 TYR 249 HB3 0.06 0.11 0.07 -0.04 2.98 3.19 1uioA1 TYR 249 HD2 0.10 -0.01 -0.05 -0.04 7.15 7.14 1uioA1 TYR 249 HE2 -0.01 0.03 -0.10 -0.04 6.85 6.72 1uioA1 ASN 250 H 0.06 0.63 -0.02 -0.55 8.53 8.65 1uioA1 ASN 250 HA -0.25 0.01 0.30 -0.75 4.76 4.07 1uioA1 ASN 250 HB2 0.00 0.09 0.18 -0.04 2.88 3.11 1uioA1 ASN 250 HB3 -0.04 -0.02 0.06 -0.04 2.79 2.75 1uioA1 ASN 250 HD21 -0.06 0.00 -0.00 -0.04 7.03 6.93 1uioA1 ASN 250 HD22 -0.16 0.00 0.05 -0.04 7.74 7.59 1uioA1 ARG 251 H 0.02 0.51 -0.29 -0.55 8.46 8.15 1uioA1 ARG 251 HA -0.00 0.02 0.39 -0.75 4.34 4.00 1uioA1 ARG 251 HB2 0.02 -0.05 0.05 -0.04 1.90 1.89 1uioA1 ARG 251 HB3 0.04 0.10 0.10 -0.04 1.80 2.00 1uioA1 ARG 251 HG2 0.03 0.03 -0.31 -0.04 1.67 1.37 1uioA1 ARG 251 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1uioA1 ARG 251 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1uioA1 ARG 251 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.11 1uioA1 LEU 252 H 0.06 0.55 -0.10 -0.55 8.37 8.32 1uioA1 LEU 252 HA 0.02 0.06 0.60 -0.75 4.35 4.28 1uioA1 LEU 252 HB2 0.23 0.11 0.14 -0.04 1.64 2.08 1uioA1 LEU 252 HB3 0.23 0.00 -0.10 -0.04 1.64 1.73 1uioA1 LEU 252 HG -0.04 0.01 -0.04 -0.04 1.64 1.54 1uioA1 LEU 252 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 1uioA1 LEU 252 HD23 0.20 -0.03 -0.13 -0.04 0.89 0.89 1uioA1 LEU 253 H -0.07 0.61 -0.05 -0.55 8.37 8.32 1uioA1 LEU 253 HA -0.01 0.02 0.39 -0.75 4.35 3.99 1uioA1 LEU 253 HB2 -0.36 0.07 0.07 -0.04 1.64 1.37 1uioA1 LEU 253 HB3 -0.15 0.07 0.08 -0.04 1.64 1.60 1uioA1 LEU 253 HG -0.11 0.11 -0.03 -0.04 1.64 1.57 1uioA1 LEU 253 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.71 1uioA1 LEU 253 HD23 -0.56 -0.03 -0.08 -0.04 0.89 0.17 1uioA1 LYS 254 H -0.04 0.54 -0.05 -0.55 8.42 8.30 1uioA1 LYS 254 HA -0.02 0.03 0.34 -0.75 4.32 3.92 1uioA1 LYS 254 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 1uioA1 LYS 254 HB3 -0.02 0.06 0.20 -0.04 1.79 1.99 1uioA1 LYS 254 HG2 -0.00 0.04 -0.41 -0.04 1.46 1.04 1uioA1 LYS 254 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1uioA1 LYS 254 HD2 0.00 -0.13 0.08 -0.04 1.69 1.60 1uioA1 LYS 254 HD3 -0.00 0.32 0.18 -0.04 1.68 2.14 1uioA1 LYS 254 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1uioA1 LYS 254 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.86 1uioA1 GLU 255 H -0.01 0.44 -0.17 -0.55 8.60 8.31 1uioA1 GLU 255 HA -0.00 -0.00 0.35 -0.75 4.29 3.88 1uioA1 GLU 255 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.06 1uioA1 GLU 255 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 1uioA1 GLU 255 HG2 0.00 -0.08 0.06 -0.04 2.34 2.28 1uioA1 GLU 255 HG3 0.00 0.51 0.23 -0.04 2.34 3.05 1uioA1 ASN 256 H -0.01 0.26 -1.02 -0.55 8.53 7.21 1uioA1 ASN 256 HA -0.00 0.06 0.30 -0.75 4.76 4.37 1uioA1 ASN 256 HB2 0.00 0.03 -0.12 -0.04 2.88 2.75 1uioA1 ASN 256 HB3 0.00 0.07 0.21 -0.04 2.79 3.03 1uioA1 ASN 256 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 1uioA1 ASN 256 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 1uioA1 MET 257 H -0.06 0.52 -0.07 -0.55 8.47 8.32 1uioA1 MET 257 HA -0.10 0.12 0.33 -0.75 4.52 4.11 1uioA1 MET 257 HB2 -0.14 -0.01 0.03 -0.04 2.15 1.99 1uioA1 MET 257 HB3 -0.38 -0.10 -0.05 -0.04 2.03 1.46 1uioA1 MET 257 HG2 -0.37 -0.15 -0.17 -0.04 2.63 1.90 1uioA1 MET 257 HG3 -0.76 0.05 -0.38 -0.04 2.56 1.43 1uioA1 MET 257 HE3 -0.04 0.02 -0.13 -0.04 2.10 1.91 1uioA1 HIS 258 H -0.05 0.25 0.24 -0.55 8.41 8.30 1uioA1 HIS 258 HA -0.10 0.27 0.61 -0.75 4.63 4.65 1uioA1 HIS 258 HB2 -0.09 0.15 0.07 -0.04 3.26 3.36 1uioA1 HIS 258 HB3 -0.10 -0.08 0.12 -0.04 3.20 3.10 1uioA1 HIS 258 HD2 -0.04 -0.10 -0.33 -0.04 6.97 6.45 1uioA1 HIS 258 HE1 0.01 0.05 -0.59 -0.04 7.75 7.17 1uioA1 PHE 259 H -0.30 0.67 0.32 -0.55 8.34 8.47 1uioA1 PHE 259 HA -0.14 0.19 0.92 -0.75 4.62 4.83 1uioA1 PHE 259 HB2 -0.29 -0.01 0.14 -0.04 3.15 2.94 1uioA1 PHE 259 HB3 -0.06 0.03 -0.11 -0.04 3.06 2.88 1uioA1 PHE 259 HD2 -0.25 0.07 -0.13 -0.04 7.28 6.92 1uioA1 PHE 259 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.12 1uioA1 PHE 259 HZ 0.10 -0.06 -0.14 -0.04 7.32 7.19 1uioA1 GLU 260 H 0.01 0.66 0.11 -0.55 8.60 8.83 1uioA1 GLU 260 HA 0.05 0.05 0.57 -0.75 4.29 4.20 1uioA1 GLU 260 HB2 0.06 -0.22 0.18 -0.04 2.09 2.07 1uioA1 GLU 260 HB3 0.15 -0.04 -0.11 -0.04 1.99 1.95 1uioA1 GLU 260 HG2 0.23 0.06 -0.24 -0.04 2.34 2.35 1uioA1 GLU 260 HG3 0.12 0.11 -0.26 -0.04 2.34 2.27 1uioA1 VAL 261 H 0.11 0.53 0.21 -0.55 8.24 8.54 1uioA1 VAL 261 HA 0.14 0.00 0.66 -0.75 4.13 4.18 1uioA1 VAL 261 HB 0.10 0.35 0.25 -0.04 2.12 2.77 1uioA1 VAL 261 HG13 -0.04 -0.05 -0.15 -0.04 0.97 0.69 1uioA1 VAL 261 HG23 0.24 0.04 -0.09 -0.04 0.95 1.10 1uioA1 CYS 262 H 0.27 0.18 0.05 -0.55 8.50 8.45 1uioA1 CYS 262 HA 0.05 0.40 0.77 -0.75 4.58 5.05 1uioA1 CYS 262 HB2 0.09 -0.10 0.08 -0.04 2.97 3.01 1uioA1 CYS 262 HB3 0.11 0.08 -0.16 -0.04 2.97 2.96 1uioA1 PRO 263 HA -0.17 0.07 0.48 -0.51 4.44 4.31 1uioA1 PRO 263 HB2 -0.14 0.01 0.11 -0.04 2.28 2.22 1uioA1 PRO 263 HB3 -0.42 0.07 0.02 -0.04 2.02 1.65 1uioA1 PRO 263 HG2 -0.31 0.16 0.06 -0.04 2.03 1.89 1uioA1 PRO 263 HG3 -0.37 0.02 -0.02 -0.04 2.03 1.62 1uioA1 PRO 263 HD2 -0.06 0.11 0.19 -0.04 3.68 3.88 1uioA1 PRO 263 HD3 -0.08 0.16 -0.04 -0.04 3.65 3.65 1uioA1 TRP 264 H 0.21 0.16 -0.02 -0.55 7.97 7.77 1uioA1 TRP 264 HA 0.02 0.14 0.39 -0.75 4.62 4.42 1uioA1 TRP 264 HB2 -0.02 -0.01 0.03 -0.04 3.23 3.19 1uioA1 TRP 264 HB3 -0.06 -0.05 0.08 -0.04 3.23 3.16 1uioA1 TRP 264 HD1 0.12 -0.10 -0.10 -0.04 7.22 7.10 1uioA1 TRP 264 HE1 0.14 0.46 -0.01 -0.04 10.20 10.75 1uioA1 TRP 264 HE3 0.09 -0.08 0.07 -0.04 7.59 7.63 1uioA1 TRP 264 HZ2 0.13 0.12 0.03 -0.04 7.44 7.68 1uioA1 TRP 264 HZ3 -0.19 0.01 0.00 -0.04 7.13 6.91 1uioA1 TRP 264 HH2 0.15 0.06 -0.00 -0.04 7.19 7.36 1uioA1 SER 265 H -0.06 0.11 -0.22 -0.55 8.46 7.75 1uioA1 SER 265 HA -1.52 0.09 0.18 -0.75 4.49 2.48 1uioA1 SER 265 HB2 -0.33 0.06 0.04 -0.04 3.95 3.68 1uioA1 SER 265 HB3 -0.08 0.02 -0.04 -0.04 3.93 3.79 1uioA1 SER 266 H -0.02 0.38 -0.53 -0.55 8.46 7.75 1uioA1 SER 266 HA 0.01 -0.06 0.39 -0.75 4.49 4.08 1uioA1 SER 266 HB2 -0.17 -0.08 -0.02 -0.04 3.95 3.64 1uioA1 SER 266 HB3 -0.11 -0.03 0.07 -0.04 3.93 3.83 1uioA1 TYR 267 H 0.15 0.55 -0.13 -0.55 8.29 8.31 1uioA1 TYR 267 HA 0.04 0.19 0.63 -0.75 4.56 4.67 1uioA1 TYR 267 HB2 0.54 -0.01 0.12 -0.04 3.06 3.67 1uioA1 TYR 267 HB3 0.00 0.16 0.25 -0.04 2.98 3.35 1uioA1 TYR 267 HD2 -0.56 0.01 0.03 -0.04 7.15 6.58 1uioA1 TYR 267 HE2 -0.06 0.05 -0.00 -0.04 6.85 6.80 1uioA1 LEU 268 H -0.49 0.41 -0.05 -0.55 8.37 7.70 1uioA1 LEU 268 HA -0.60 0.08 0.20 -0.75 4.35 3.27 1uioA1 LEU 268 HB2 -0.91 0.03 -0.04 -0.04 1.64 0.67 1uioA1 LEU 268 HB3 -0.32 -0.01 -0.12 -0.04 1.64 1.15 1uioA1 LEU 268 HG -0.21 0.02 -0.22 -0.04 1.64 1.19 1uioA1 LEU 268 HD13 -0.60 -0.01 -0.37 -0.04 0.93 -0.09 1uioA1 LEU 268 HD23 -0.88 0.02 -0.08 -0.04 0.89 -0.09 1uioA1 THR 269 H -0.24 0.17 -0.57 -0.55 8.28 7.10 1uioA1 THR 269 HA -0.05 0.21 0.72 -0.75 4.39 4.51 1uioA1 THR 269 HB -0.03 -0.15 -0.05 -0.04 4.32 4.05 1uioA1 THR 269 HG23 -0.31 0.04 -0.10 -0.04 1.22 0.80 1uioA1 GLY 270 H -0.19 0.38 -0.30 -0.55 8.43 7.78 1uioA1 GLY 270 HA2 -0.15 0.17 0.27 -0.51 4.01 3.79 1uioA1 GLY 270 HA3 -0.08 0.11 0.40 -0.51 4.01 3.93 1uioA1 ALA 271 H -0.00 0.05 -0.29 -0.55 8.40 7.61 1uioA1 ALA 271 HA 0.14 0.04 0.30 -0.75 4.34 4.07 1uioA1 ALA 271 HB3 0.20 -0.04 0.08 -0.04 1.41 1.61 1uioA1 TRP 272 H 0.08 0.48 -0.18 -0.55 7.97 7.81 1uioA1 TRP 272 HA -0.21 0.10 0.77 -0.75 4.62 4.53 1uioA1 TRP 272 HB2 -0.71 -0.09 -0.15 -0.04 3.23 2.24 1uioA1 TRP 272 HB3 -0.31 -0.01 -0.22 -0.04 3.23 2.66 1uioA1 TRP 272 HD1 -0.37 -0.04 -0.17 -0.04 7.22 6.60 1uioA1 TRP 272 HE1 -0.17 0.37 -0.48 -0.04 10.20 9.88 1uioA1 TRP 272 HE3 0.03 -0.06 -0.15 -0.04 7.59 7.38 1uioA1 TRP 272 HZ2 -0.05 0.15 -0.02 -0.04 7.44 7.48 1uioA1 TRP 272 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.07 1uioA1 TRP 272 HH2 -0.05 0.05 -0.02 -0.04 7.19 7.13 1uioA1 ASP 273 H -0.20 0.14 0.07 -0.55 8.40 7.87 1uioA1 ASP 273 HA -0.38 0.16 0.47 -0.75 4.63 4.13 1uioA1 ASP 273 HB2 -0.15 0.08 0.10 -0.04 2.71 2.69 1uioA1 ASP 273 HB3 -0.19 -0.03 0.20 -0.04 2.70 2.63 1uioA1 PRO 274 HA -1.60 0.10 0.28 -0.51 4.44 2.71 1uioA1 PRO 274 HB2 -0.26 0.02 -0.01 -0.04 2.28 1.99 1uioA1 PRO 274 HB3 -0.47 0.02 0.14 -0.04 2.02 1.67 1uioA1 PRO 274 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 1uioA1 PRO 274 HG3 -0.33 0.07 0.16 -0.04 2.03 1.88 1uioA1 PRO 274 HD2 -0.31 0.06 0.18 -0.04 3.68 3.57 1uioA1 PRO 274 HD3 -0.44 0.26 0.43 -0.04 3.65 3.86 1uioA1 LYS 275 H -0.29 0.00 -0.58 -0.55 8.42 7.00 1uioA1 LYS 275 HA -0.08 0.19 0.81 -0.75 4.32 4.48 1uioA1 LYS 275 HB2 -0.06 0.01 0.11 -0.04 1.87 1.88 1uioA1 LYS 275 HB3 -0.11 -0.02 0.01 -0.04 1.79 1.63 1uioA1 LYS 275 HG2 -0.13 -0.05 -0.08 -0.04 1.46 1.15 1uioA1 LYS 275 HG3 -0.07 0.01 -0.22 -0.04 1.46 1.14 1uioA1 LYS 275 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 1uioA1 LYS 275 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1uioA1 LYS 275 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 1uioA1 LYS 275 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1uioA1 THR 276 H -0.16 0.54 0.07 -0.55 8.28 8.18 1uioA1 THR 276 HA 0.03 0.15 0.82 -0.75 4.39 4.63 1uioA1 THR 276 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1uioA1 THR 276 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.06 1uioA1 THR 277 H 0.07 0.10 0.10 -0.55 8.28 8.00 1uioA1 THR 277 HA 0.15 0.13 0.51 -0.75 4.39 4.43 1uioA1 THR 277 HB -0.01 -0.05 0.06 -0.04 4.32 4.29 1uioA1 THR 277 HG23 -0.04 0.05 -0.09 -0.04 1.22 1.10 1uioA1 HIS 278 H -0.10 0.18 0.13 -0.55 8.41 8.07 1uioA1 HIS 278 HA -0.83 0.10 0.34 -0.75 4.63 3.48 1uioA1 HIS 278 HB2 -1.25 0.16 0.09 -0.04 3.26 2.23 1uioA1 HIS 278 HB3 -0.65 -0.06 0.04 -0.04 3.20 2.48 1uioA1 HIS 278 HD2 -1.82 0.11 -0.05 -0.04 6.97 5.17 1uioA1 HIS 278 HE1 -1.26 0.00 -0.05 -0.04 7.75 6.40 1uioA1 ALA 279 H -0.44 0.19 0.17 -0.55 8.40 7.78 1uioA1 ALA 279 HA -0.40 0.13 0.44 -0.75 4.34 3.76 1uioA1 ALA 279 HB3 -0.47 0.04 0.14 -0.04 1.41 1.07 1uioA1 VAL 280 H -0.30 0.08 -0.40 -0.55 8.24 7.07 1uioA1 VAL 280 HA -0.73 0.13 0.42 -0.75 4.13 3.20 1uioA1 VAL 280 HB -0.58 -0.05 -0.01 -0.04 2.12 1.44 1uioA1 VAL 280 HG13 -0.57 0.01 -0.28 -0.04 0.97 0.09 1uioA1 VAL 280 HG23 -0.49 0.03 -0.01 -0.04 0.95 0.43 1uioA1 VAL 281 H -0.26 0.47 -0.45 -0.55 8.24 7.45 1uioA1 VAL 281 HA 0.05 0.16 0.57 -0.75 4.13 4.16 1uioA1 VAL 281 HB -0.11 0.30 0.13 -0.04 2.12 2.40 1uioA1 VAL 281 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.79 1uioA1 VAL 281 HG23 -0.04 0.01 0.06 -0.04 0.95 0.93 1uioA1 ARG 282 H -0.18 0.20 -0.12 -0.55 8.46 7.81 1uioA1 ARG 282 HA 0.02 0.08 0.34 -0.75 4.34 4.03 1uioA1 ARG 282 HB2 -0.09 0.01 0.07 -0.04 1.90 1.85 1uioA1 ARG 282 HB3 -0.22 0.12 0.17 -0.04 1.80 1.82 1uioA1 ARG 282 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.52 1uioA1 ARG 282 HG3 0.17 -0.01 -0.04 -0.04 1.67 1.75 1uioA1 ARG 282 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 1uioA1 ARG 282 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.12 1uioA1 PHE 283 H -0.15 0.34 -0.24 -0.55 8.34 7.74 1uioA1 PHE 283 HA 0.11 0.04 0.22 -0.75 4.62 4.24 1uioA1 PHE 283 HB2 -0.38 -0.00 0.10 -0.04 3.15 2.83 1uioA1 PHE 283 HB3 -0.06 0.04 -0.14 -0.04 3.06 2.85 1uioA1 PHE 283 HD2 -0.26 -0.03 -0.11 -0.04 7.28 6.83 1uioA1 PHE 283 HE2 -0.48 -0.02 -0.13 -0.04 7.38 6.71 1uioA1 PHE 283 HZ -0.79 0.00 -0.25 -0.04 7.32 6.24 1uioA1 LYS 284 H 0.10 0.48 -0.35 -0.55 8.42 8.10 1uioA1 LYS 284 HA 0.28 0.02 0.45 -0.75 4.32 4.32 1uioA1 LYS 284 HB2 -0.13 -0.03 0.13 -0.04 1.87 1.79 1uioA1 LYS 284 HB3 -0.07 0.14 0.18 -0.04 1.79 2.00 1uioA1 LYS 284 HG2 -0.18 0.04 -0.33 -0.04 1.46 0.95 1uioA1 LYS 284 HG3 -0.27 -0.08 0.05 -0.04 1.46 1.13 1uioA1 LYS 284 HD2 -0.58 -0.08 0.01 -0.04 1.69 1.00 1uioA1 LYS 284 HD3 -1.84 -0.09 -0.03 -0.04 1.68 -0.31 1uioA1 LYS 284 HE2 -0.30 0.17 -0.09 -0.04 2.99 2.73 1uioA1 LYS 284 HE3 -0.17 -0.03 0.03 -0.04 2.99 2.78 1uioA1 ASN 285 H 0.05 0.49 -0.27 -0.55 8.53 8.25 1uioA1 ASN 285 HA -0.00 0.06 0.55 -0.75 4.76 4.62 1uioA1 ASN 285 HB2 0.04 0.03 0.10 -0.04 2.88 3.01 1uioA1 ASN 285 HB3 0.02 -0.06 0.02 -0.04 2.79 2.73 1uioA1 ASN 285 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 1uioA1 ASN 285 HD22 0.00 -0.06 -0.07 -0.04 7.74 7.57 1uioA1 ASP 286 H 0.14 0.47 -0.20 -0.55 8.40 8.27 1uioA1 ASP 286 HA 0.06 0.10 0.71 -0.75 4.63 4.74 1uioA1 ASP 286 HB2 0.23 0.01 0.01 -0.04 2.71 2.93 1uioA1 ASP 286 HB3 0.07 -0.03 0.06 -0.04 2.70 2.76 1uioA1 LYS 287 H 0.08 0.19 -0.66 -0.55 8.42 7.49 1uioA1 LYS 287 HA 0.05 0.02 0.30 -0.75 4.32 3.93 1uioA1 LYS 287 HB2 0.02 0.13 -0.12 -0.04 1.87 1.86 1uioA1 LYS 287 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 1uioA1 LYS 287 HG2 0.01 0.06 -0.19 -0.04 1.46 1.29 1uioA1 LYS 287 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.29 1uioA1 LYS 287 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 1uioA1 LYS 287 HD3 -0.01 0.08 0.09 -0.04 1.68 1.81 1uioA1 LYS 287 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 1uioA1 LYS 287 HE3 -0.04 -0.11 0.01 -0.04 2.99 2.82 1uioA1 ALA 288 H 0.23 0.50 -0.03 -0.55 8.40 8.55 1uioA1 ALA 288 HA 0.08 0.17 0.36 -0.75 4.34 4.20 1uioA1 ALA 288 HB3 0.14 -0.04 -0.05 -0.04 1.41 1.41 1uioA1 ASN 289 H 0.09 0.23 0.06 -0.55 8.53 8.36 1uioA1 ASN 289 HA 0.04 0.09 0.65 -0.75 4.76 4.78 1uioA1 ASN 289 HB2 0.05 0.04 -0.01 -0.04 2.88 2.92 1uioA1 ASN 289 HB3 0.05 0.26 -0.16 -0.04 2.79 2.90 1uioA1 ASN 289 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.93 1uioA1 ASN 289 HD22 0.06 0.42 -0.09 -0.04 7.74 8.08 1uioA1 TYR 290 H -0.13 0.32 0.13 -0.55 8.29 8.07 1uioA1 TYR 290 HA -0.51 -0.01 0.56 -0.75 4.56 3.85 1uioA1 TYR 290 HB2 0.05 0.08 0.17 -0.04 3.06 3.31 1uioA1 TYR 290 HB3 -0.06 0.03 -0.40 -0.04 2.98 2.51 1uioA1 TYR 290 HD2 0.09 0.06 -0.45 -0.04 7.15 6.81 1uioA1 TYR 290 HE2 0.16 -0.02 -0.29 -0.04 6.85 6.66 1uioA1 SER 291 H 0.01 0.30 0.24 -0.55 8.46 8.46 1uioA1 SER 291 HA 0.18 0.27 0.90 -0.75 4.49 5.09 1uioA1 SER 291 HB2 0.20 0.01 0.04 -0.04 3.95 4.15 1uioA1 SER 291 HB3 0.27 0.09 0.03 -0.04 3.93 4.27 1uioA1 LEU 292 H 0.14 0.31 0.19 -0.55 8.37 8.47 1uioA1 LEU 292 HA 0.02 0.14 0.84 -0.75 4.35 4.61 1uioA1 LEU 292 HB2 -0.09 0.03 0.10 -0.04 1.64 1.64 1uioA1 LEU 292 HB3 -0.31 -0.01 0.03 -0.04 1.64 1.30 1uioA1 LEU 292 HG -0.35 -0.05 -0.04 -0.04 1.64 1.16 1uioA1 LEU 292 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1uioA1 LEU 292 HD23 -0.70 0.00 -0.07 -0.04 0.89 0.08 1uioA1 ASN 293 H 0.05 0.66 0.39 -0.55 8.53 9.08 1uioA1 ASN 293 HA 0.15 0.16 0.91 -0.75 4.76 5.24 1uioA1 ASN 293 HB2 0.11 0.05 -0.14 -0.04 2.88 2.86 1uioA1 ASN 293 HB3 0.22 0.06 0.14 -0.04 2.79 3.16 1uioA1 ASN 293 HD21 0.16 -0.04 -0.34 -0.04 7.03 6.77 1uioA1 ASN 293 HD22 0.09 0.46 -0.35 -0.04 7.74 7.90 1uioA1 THR 294 H 0.21 0.14 0.13 -0.55 8.28 8.21 1uioA1 THR 294 HA 0.22 0.09 0.52 -0.75 4.39 4.47 1uioA1 THR 294 HB 0.19 0.01 0.02 -0.04 4.32 4.50 1uioA1 THR 294 HG23 0.25 -0.00 -0.20 -0.04 1.22 1.23 1uioA1 ASP 295 H 0.34 0.42 0.24 -0.55 8.40 8.84 1uioA1 ASP 295 HA 0.57 -0.01 0.27 -0.75 4.63 4.71 1uioA1 ASP 295 HB2 0.32 -0.01 -0.37 -0.04 2.71 2.61 1uioA1 ASP 295 HB3 0.55 0.01 0.29 -0.04 2.70 3.51 1uioA1 ASP 296 H 0.62 0.37 0.00 -0.55 8.40 8.84 1uioA1 ASP 296 HA 0.30 0.17 0.79 -0.75 4.63 5.14 1uioA1 ASP 296 HB2 -0.32 0.03 0.15 -0.04 2.71 2.52 1uioA1 ASP 296 HB3 0.04 0.01 0.15 -0.04 2.70 2.86 1uioA1 PRO 297 HA 0.31 -0.01 0.34 -0.51 4.44 4.56 1uioA1 PRO 297 HB2 0.14 0.23 -0.06 -0.04 2.28 2.55 1uioA1 PRO 297 HB3 0.21 -0.09 -0.14 -0.04 2.02 1.96 1uioA1 PRO 297 HG2 0.16 0.04 0.05 -0.04 2.03 2.25 1uioA1 PRO 297 HG3 0.19 0.01 -0.09 -0.04 2.03 2.10 1uioA1 PRO 297 HD2 0.27 0.22 -0.20 -0.04 3.68 3.93 1uioA1 PRO 297 HD3 0.30 -0.07 -0.45 -0.04 3.65 3.40 1uioA1 LEU 298 H 0.05 0.59 -0.02 -0.55 8.37 8.44 1uioA1 LEU 298 HA -0.01 0.09 0.50 -0.75 4.35 4.18 1uioA1 LEU 298 HB2 -0.08 -0.08 0.00 -0.04 1.64 1.44 1uioA1 LEU 298 HB3 -0.12 -0.04 -0.03 -0.04 1.64 1.40 1uioA1 LEU 298 HG -0.25 0.05 -0.28 -0.04 1.64 1.12 1uioA1 LEU 298 HD13 -0.16 0.07 -0.05 -0.04 0.93 0.75 1uioA1 LEU 298 HD23 -0.66 -0.03 -0.11 -0.04 0.89 0.04 1uioA1 ILE 299 H -0.17 0.12 -0.08 -0.55 8.25 7.57 1uioA1 ILE 299 HA -0.09 0.14 0.17 -0.75 4.18 3.65 1uioA1 ILE 299 HB -0.49 -0.03 0.05 -0.04 1.89 1.38 1uioA1 ILE 299 HG12 -0.20 0.12 -0.08 -0.04 1.49 1.29 1uioA1 ILE 299 HG13 -0.27 -0.14 0.02 -0.04 1.21 0.78 1uioA1 ILE 299 HG23 -0.09 0.08 -0.01 -0.04 0.93 0.87 1uioA1 ILE 299 HD13 -0.87 -0.01 -0.05 -0.04 0.88 -0.09 1uioA1 PHE 300 H -0.05 0.25 -0.29 -0.55 8.34 7.71 1uioA1 PHE 300 HA 0.01 0.24 0.83 -0.75 4.62 4.95 1uioA1 PHE 300 HB2 0.20 -0.07 -0.05 -0.04 3.15 3.19 1uioA1 PHE 300 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.92 1uioA1 PHE 300 HD2 -0.00 0.07 -0.13 -0.04 7.28 7.17 1uioA1 PHE 300 HE2 -0.09 -0.04 -0.06 -0.04 7.38 7.14 1uioA1 PHE 300 HZ -0.95 -0.06 -0.07 -0.04 7.32 6.20 1uioA1 LYS 301 H 0.15 0.30 -0.42 -0.55 8.42 7.90 1uioA1 LYS 301 HA 0.13 0.03 0.38 -0.75 4.32 4.10 1uioA1 LYS 301 HB2 0.26 0.16 0.11 -0.04 1.87 2.37 1uioA1 LYS 301 HB3 0.14 -0.10 0.17 -0.04 1.79 1.96 1uioA1 LYS 301 HG2 0.08 0.12 0.05 -0.04 1.46 1.68 1uioA1 LYS 301 HG3 0.14 0.02 -0.21 -0.04 1.46 1.37 1uioA1 LYS 301 HD2 0.07 -0.10 -0.03 -0.04 1.69 1.59 1uioA1 LYS 301 HD3 0.05 0.21 -0.02 -0.04 1.68 1.88 1uioA1 LYS 301 HE2 0.12 0.10 -0.25 -0.04 2.99 2.91 1uioA1 LYS 301 HE3 0.12 -0.06 -0.08 -0.04 2.99 2.93 1uioA1 SER 302 H 0.23 0.44 0.06 -0.55 8.46 8.64 1uioA1 SER 302 HA 0.13 0.20 0.83 -0.75 4.49 4.90 1uioA1 SER 302 HB2 0.18 -0.21 0.14 -0.04 3.95 4.02 1uioA1 SER 302 HB3 0.57 0.23 -0.30 -0.04 3.93 4.39 1uioA1 THR 303 H 0.07 0.17 0.21 -0.55 8.28 8.18 1uioA1 THR 303 HA 0.07 0.23 0.70 -0.75 4.39 4.64 1uioA1 THR 303 HB 0.02 0.18 -0.18 -0.04 4.32 4.30 1uioA1 THR 303 HG23 -0.01 -0.05 -0.07 -0.04 1.22 1.06 1uioA1 LEU 304 H 0.03 0.32 0.15 -0.55 8.37 8.32 1uioA1 LEU 304 HA 0.14 0.02 0.36 -0.75 4.35 4.12 1uioA1 LEU 304 HB2 0.06 0.01 0.11 -0.04 1.64 1.77 1uioA1 LEU 304 HB3 0.01 0.16 0.13 -0.04 1.64 1.89 1uioA1 LEU 304 HG 0.15 0.04 -0.05 -0.04 1.64 1.74 1uioA1 LEU 304 HD13 0.24 -0.01 -0.03 -0.04 0.93 1.09 1uioA1 LEU 304 HD23 0.06 0.05 -0.09 -0.04 0.89 0.87 1uioA1 ASP 305 H 0.01 0.15 -0.16 -0.55 8.40 7.85 1uioA1 ASP 305 HA 0.06 0.07 0.37 -0.75 4.63 4.37 1uioA1 ASP 305 HB2 -0.04 0.13 0.10 -0.04 2.71 2.85 1uioA1 ASP 305 HB3 -0.02 0.05 0.02 -0.04 2.70 2.70 1uioA1 THR 306 H 0.01 0.32 -0.47 -0.55 8.28 7.59 1uioA1 THR 306 HA -0.17 0.13 0.36 -0.75 4.39 3.96 1uioA1 THR 306 HB -0.05 0.09 0.16 -0.04 4.32 4.47 1uioA1 THR 306 HG23 -0.78 0.03 -0.04 -0.04 1.22 0.39 1uioA1 ASP 307 H 0.02 0.31 -0.11 -0.55 8.40 8.07 1uioA1 ASP 307 HA -0.10 -0.00 0.57 -0.75 4.63 4.34 1uioA1 ASP 307 HB2 0.00 0.19 0.07 -0.04 2.71 2.93 1uioA1 ASP 307 HB3 -0.12 -0.03 0.08 -0.04 2.70 2.59 1uioA1 TYR 308 H 0.13 0.33 -0.20 -0.55 8.29 8.00 1uioA1 TYR 308 HA -0.20 0.06 0.46 -0.75 4.56 4.13 1uioA1 TYR 308 HB2 -0.14 -0.02 0.15 -0.04 3.06 3.01 1uioA1 TYR 308 HB3 -0.29 -0.03 -0.04 -0.04 2.98 2.59 1uioA1 TYR 308 HD2 -1.04 0.18 -0.04 -0.04 7.15 6.21 1uioA1 TYR 308 HE2 -0.40 0.01 -0.02 -0.04 6.85 6.40 1uioA1 GLN 309 H 0.01 0.82 0.02 -0.55 8.47 8.78 1uioA1 GLN 309 HA 0.05 0.03 0.44 -0.75 4.36 4.13 1uioA1 GLN 309 HB2 -0.10 0.09 0.17 -0.04 2.15 2.28 1uioA1 GLN 309 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.97 1uioA1 GLN 309 HG2 0.00 0.04 0.16 -0.04 2.40 2.57 1uioA1 GLN 309 HG3 -0.04 -0.02 -0.00 -0.04 2.39 2.29 1uioA1 GLN 309 HE21 0.02 0.37 0.01 -0.04 6.97 7.33 1uioA1 GLN 309 HE22 -0.00 -0.08 -0.02 -0.04 7.69 7.54 1uioA1 MET 310 H -0.13 0.34 -0.39 -0.55 8.47 7.74 1uioA1 MET 310 HA -0.14 0.07 0.42 -0.75 4.52 4.12 1uioA1 MET 310 HB2 -0.23 0.10 0.11 -0.04 2.15 2.09 1uioA1 MET 310 HB3 -0.19 0.03 0.15 -0.04 2.03 1.98 1uioA1 MET 310 HG2 -0.21 -0.02 -0.31 -0.04 2.63 2.04 1uioA1 MET 310 HG3 -0.10 0.03 -0.03 -0.04 2.56 2.42 1uioA1 MET 310 HE3 0.14 0.03 -0.11 -0.04 2.10 2.12 1uioA1 THR 311 H -0.24 0.43 -0.15 -0.55 8.28 7.77 1uioA1 THR 311 HA -0.50 0.01 0.43 -0.75 4.39 3.59 1uioA1 THR 311 HB -1.73 -0.01 -0.04 -0.04 4.32 2.49 1uioA1 THR 311 HG23 -0.74 -0.00 0.01 -0.04 1.22 0.44 1uioA1 LYS 312 H 0.07 0.58 -0.11 -0.55 8.42 8.40 1uioA1 LYS 312 HA 0.10 0.02 0.45 -0.75 4.32 4.14 1uioA1 LYS 312 HB2 0.42 0.02 0.12 -0.04 1.87 2.39 1uioA1 LYS 312 HB3 0.13 -0.05 0.26 -0.04 1.79 2.08 1uioA1 LYS 312 HG2 0.06 0.01 -0.21 -0.04 1.46 1.28 1uioA1 LYS 312 HG3 0.09 0.10 0.06 -0.04 1.46 1.66 1uioA1 LYS 312 HD2 0.24 -0.04 0.05 -0.04 1.69 1.90 1uioA1 LYS 312 HD3 0.09 -0.03 0.05 -0.04 1.68 1.75 1uioA1 LYS 312 HE2 0.08 0.02 0.01 -0.04 2.99 3.06 1uioA1 LYS 312 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.98 1uioA1 LYS 313 H 0.00 0.56 0.06 -0.55 8.42 8.49 1uioA1 LYS 313 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1uioA1 LYS 313 HB2 -0.04 0.33 0.26 -0.04 1.87 2.38 1uioA1 LYS 313 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.71 1uioA1 LYS 313 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.41 1uioA1 LYS 313 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1uioA1 LYS 313 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1uioA1 LYS 313 HD3 0.01 -0.07 0.01 -0.04 1.68 1.60 1uioA1 LYS 313 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1uioA1 LYS 313 HE3 0.03 -0.00 0.05 -0.04 2.99 3.02 1uioA1 ASP 314 H -0.07 0.51 -0.13 -0.55 8.40 8.16 1uioA1 ASP 314 HA -0.02 0.21 0.87 -0.75 4.63 4.94 1uioA1 ASP 314 HB2 -0.08 0.07 0.07 -0.04 2.71 2.72 1uioA1 ASP 314 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 1uioA1 MET 315 H -0.08 0.45 -0.01 -0.55 8.47 8.29 1uioA1 MET 315 HA -0.00 0.23 1.12 -0.75 4.52 5.12 1uioA1 MET 315 HB2 -0.33 -0.05 0.15 -0.04 2.15 1.87 1uioA1 MET 315 HB3 0.12 -0.05 0.12 -0.04 2.03 2.18 1uioA1 MET 315 HG2 -0.14 -0.08 0.03 -0.04 2.63 2.41 1uioA1 MET 315 HG3 -0.14 0.15 -0.27 -0.04 2.56 2.25 1uioA1 MET 315 HE3 -0.33 0.00 -0.21 -0.04 2.10 1.51 1uioA1 GLY 316 H 0.05 0.30 -0.09 -0.55 8.43 8.15 1uioA1 GLY 316 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 1uioA1 GLY 316 HA3 0.03 -0.00 0.43 -0.51 4.01 3.96 1uioA1 PHE 317 H 0.23 0.31 -0.06 -0.55 8.34 8.27 1uioA1 PHE 317 HA -0.21 0.10 0.72 -0.75 4.62 4.47 1uioA1 PHE 317 HB2 -0.08 -0.08 -0.33 -0.04 3.15 2.62 1uioA1 PHE 317 HB3 -0.62 0.00 -0.09 -0.04 3.06 2.32 1uioA1 PHE 317 HD2 0.04 0.01 -0.40 -0.04 7.28 6.89 1uioA1 PHE 317 HE2 0.04 0.03 -0.09 -0.04 7.38 7.32 1uioA1 PHE 317 HZ -0.14 0.11 -0.10 -0.04 7.32 7.15 1uioA1 THR 318 H -0.38 0.10 0.24 -0.55 8.28 7.70 1uioA1 THR 318 HA -0.24 0.27 0.81 -0.75 4.39 4.48 1uioA1 THR 318 HB -0.14 -0.06 0.15 -0.04 4.32 4.23 1uioA1 THR 318 HG23 -0.12 0.09 -0.01 -0.04 1.22 1.13 1uioA1 GLU 319 H -0.12 0.25 0.18 -0.55 8.60 8.36 1uioA1 GLU 319 HA -0.03 0.12 0.36 -0.75 4.29 3.99 1uioA1 GLU 319 HB2 0.16 0.11 0.14 -0.04 2.09 2.47 1uioA1 GLU 319 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 1uioA1 GLU 319 HG2 0.10 -0.00 -0.17 -0.04 2.34 2.22 1uioA1 GLU 319 HG3 0.55 -0.01 0.09 -0.04 2.34 2.93 1uioA1 GLU 320 H -0.13 0.07 -0.26 -0.55 8.60 7.73 1uioA1 GLU 320 HA -0.07 0.14 0.48 -0.75 4.29 4.08 1uioA1 GLU 320 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 1uioA1 GLU 320 HB3 -0.11 0.01 0.05 -0.04 1.99 1.91 1uioA1 GLU 320 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.24 1uioA1 GLU 320 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 1uioA1 GLU 321 H -0.24 0.11 -0.14 -0.55 8.60 7.78 1uioA1 GLU 321 HA -0.14 0.12 0.48 -0.75 4.29 3.99 1uioA1 GLU 321 HB2 -0.32 0.01 0.16 -0.04 2.09 1.90 1uioA1 GLU 321 HB3 -0.40 0.07 0.19 -0.04 1.99 1.81 1uioA1 GLU 321 HG2 -0.78 0.04 0.04 -0.04 2.34 1.60 1uioA1 GLU 321 HG3 -0.12 -0.02 -0.07 -0.04 2.34 2.08 1uioA1 PHE 322 H -0.27 0.37 -0.20 -0.55 8.34 7.69 1uioA1 PHE 322 HA -0.19 -0.01 0.25 -0.75 4.62 3.92 1uioA1 PHE 322 HB2 -0.83 0.06 0.13 -0.04 3.15 2.48 1uioA1 PHE 322 HB3 -1.97 0.03 -0.02 -0.04 3.06 1.07 1uioA1 PHE 322 HD2 0.05 -0.01 -0.11 -0.04 7.28 7.17 1uioA1 PHE 322 HE2 0.12 0.07 -0.15 -0.04 7.38 7.38 1uioA1 PHE 322 HZ 0.11 0.06 -0.04 -0.04 7.32 7.41 1uioA1 LYS 323 H -0.17 0.46 -0.28 -0.55 8.42 7.87 1uioA1 LYS 323 HA -0.15 0.05 0.43 -0.75 4.32 3.89 1uioA1 LYS 323 HB2 -0.12 0.07 0.25 -0.04 1.87 2.02 1uioA1 LYS 323 HB3 -0.15 -0.04 0.06 -0.04 1.79 1.63 1uioA1 LYS 323 HG2 -1.14 -0.00 0.04 -0.04 1.46 0.32 1uioA1 LYS 323 HG3 -0.08 0.04 0.07 -0.04 1.46 1.45 1uioA1 LYS 323 HD2 -0.06 -0.07 -0.06 -0.04 1.69 1.46 1uioA1 LYS 323 HD3 -0.13 -0.02 0.04 -0.04 1.68 1.54 1uioA1 LYS 323 HE2 -0.32 0.01 0.10 -0.04 2.99 2.74 1uioA1 LYS 323 HE3 -0.11 -0.03 0.01 -0.04 2.99 2.83 1uioA1 ARG 324 H -0.07 0.49 -0.13 -0.55 8.46 8.19 1uioA1 ARG 324 HA -0.02 0.01 0.32 -0.75 4.34 3.89 1uioA1 ARG 324 HB2 -0.06 0.05 0.15 -0.04 1.90 2.00 1uioA1 ARG 324 HB3 -0.09 0.04 0.21 -0.04 1.80 1.92 1uioA1 ARG 324 HG2 -0.06 -0.01 -0.11 -0.04 1.67 1.45 1uioA1 ARG 324 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1uioA1 ARG 324 HD2 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1uioA1 ARG 324 HD3 -0.09 -0.03 0.02 -0.04 3.22 3.08 1uioA1 LEU 325 H -0.06 0.70 -0.01 -0.55 8.37 8.46 1uioA1 LEU 325 HA -0.21 0.09 0.54 -0.75 4.35 4.02 1uioA1 LEU 325 HB2 -0.42 0.18 0.18 -0.04 1.64 1.54 1uioA1 LEU 325 HB3 -0.15 0.06 0.16 -0.04 1.64 1.67 1uioA1 LEU 325 HG 0.16 -0.11 -0.08 -0.04 1.64 1.57 1uioA1 LEU 325 HD13 0.26 0.00 -0.06 -0.04 0.93 1.09 1uioA1 LEU 325 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 1uioA1 ASN 326 H 0.06 0.50 -0.19 -0.55 8.53 8.35 1uioA1 ASN 326 HA 0.11 -0.03 0.52 -0.75 4.76 4.60 1uioA1 ASN 326 HB2 0.24 0.25 0.19 -0.04 2.88 3.52 1uioA1 ASN 326 HB3 0.24 -0.04 0.02 -0.04 2.79 2.98 1uioA1 ASN 326 HD21 0.28 -0.10 0.10 -0.04 7.03 7.27 1uioA1 ASN 326 HD22 0.08 0.32 0.11 -0.04 7.74 8.20 1uioA1 ILE 327 H 0.07 0.49 -0.14 -0.55 8.25 8.12 1uioA1 ILE 327 HA -0.00 0.03 0.64 -0.75 4.18 4.09 1uioA1 ILE 327 HB 0.00 0.12 0.16 -0.04 1.89 2.14 1uioA1 ILE 327 HG12 -0.33 -0.06 0.02 -0.04 1.49 1.09 1uioA1 ILE 327 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.11 1uioA1 ILE 327 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1uioA1 ILE 327 HD13 -0.22 0.01 -0.09 -0.04 0.88 0.53 1uioA1 ASN 328 H 0.00 0.61 -0.06 -0.55 8.53 8.53 1uioA1 ASN 328 HA -0.01 0.04 0.46 -0.75 4.76 4.50 1uioA1 ASN 328 HB2 -0.02 0.19 0.23 -0.04 2.88 3.24 1uioA1 ASN 328 HB3 0.05 -0.10 -0.01 -0.04 2.79 2.68 1uioA1 ASN 328 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.91 1uioA1 ASN 328 HD22 -0.12 -0.03 0.06 -0.04 7.74 7.61 1uioA1 ALA 329 H 0.03 0.50 -0.14 -0.55 8.40 8.24 1uioA1 ALA 329 HA -0.15 -0.02 0.29 -0.75 4.34 3.71 1uioA1 ALA 329 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 1uioA1 ALA 330 H -0.00 0.42 -0.39 -0.55 8.40 7.88 1uioA1 ALA 330 HA -0.04 -0.06 0.28 -0.75 4.34 3.76 1uioA1 ALA 330 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1uioA1 LYS 331 H -0.05 0.48 -0.19 -0.55 8.42 8.11 1uioA1 LYS 331 HA -0.05 -0.02 0.42 -0.75 4.32 3.91 1uioA1 LYS 331 HB2 -0.04 0.08 0.11 -0.04 1.87 1.98 1uioA1 LYS 331 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 1uioA1 LYS 331 HG2 0.01 -0.09 0.01 -0.04 1.46 1.34 1uioA1 LYS 331 HG3 0.01 0.31 0.04 -0.04 1.46 1.78 1uioA1 LYS 331 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1uioA1 LYS 331 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.57 1uioA1 LYS 331 HE2 0.04 -0.06 -0.15 -0.04 2.99 2.78 1uioA1 LYS 331 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1uioA1 SER 332 H -0.21 0.50 -0.33 -0.55 8.46 7.88 1uioA1 SER 332 HA -0.22 0.13 0.60 -0.75 4.49 4.24 1uioA1 SER 332 HB2 -0.91 -0.04 0.02 -0.04 3.95 2.97 1uioA1 SER 332 HB3 -0.66 -0.12 0.05 -0.04 3.93 3.16 1uioA1 SER 333 H -0.21 0.27 -0.47 -0.55 8.46 7.51 1uioA1 SER 333 HA -0.37 -0.07 0.25 -0.75 4.49 3.55 1uioA1 SER 333 HB2 0.08 -0.20 0.05 -0.04 3.95 3.84 1uioA1 SER 333 HB3 -0.05 0.08 0.04 -0.04 3.93 3.96 1uioA1 PHE 334 H -0.05 0.02 0.03 -0.55 8.34 7.79 1uioA1 PHE 334 HA -0.46 0.33 0.83 -0.75 4.62 4.56 1uioA1 PHE 334 HB2 -0.06 -0.14 -0.00 -0.04 3.15 2.91 1uioA1 PHE 334 HB3 -0.36 0.12 0.18 -0.04 3.06 2.96 1uioA1 PHE 334 HD2 -0.42 0.02 -0.13 -0.04 7.28 6.71 1uioA1 PHE 334 HE2 -0.02 -0.03 -0.16 -0.04 7.38 7.13 1uioA1 PHE 334 HZ 0.03 -0.01 -0.18 -0.04 7.32 7.12 1uioA1 LEU 335 H -0.05 0.02 -0.38 -0.55 8.37 7.42 1uioA1 LEU 335 HA 0.04 0.05 0.39 -0.75 4.35 4.08 1uioA1 LEU 335 HB2 -0.22 -0.03 -0.02 -0.04 1.64 1.33 1uioA1 LEU 335 HB3 -0.11 0.05 -0.17 -0.04 1.64 1.37 1uioA1 LEU 335 HG -0.17 -0.07 -0.17 -0.04 1.64 1.19 1uioA1 LEU 335 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1uioA1 LEU 335 HD23 -0.82 0.00 -0.13 -0.04 0.89 -0.10 1uioA1 PRO 336 HA 0.08 0.20 0.60 -0.51 4.44 4.81 1uioA1 PRO 336 HB2 0.02 -0.18 0.01 -0.04 2.28 2.10 1uioA1 PRO 336 HB3 0.04 0.09 0.14 -0.04 2.02 2.25 1uioA1 PRO 336 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 1uioA1 PRO 336 HG3 0.07 0.17 0.10 -0.04 2.03 2.34 1uioA1 PRO 336 HD2 0.02 -0.04 0.20 -0.04 3.68 3.81 1uioA1 PRO 336 HD3 0.06 0.18 0.23 -0.04 3.65 4.08 1uioA1 GLU 337 H 0.03 0.21 0.13 -0.55 8.60 8.42 1uioA1 GLU 337 HA -0.00 0.14 0.30 -0.75 4.29 3.98 1uioA1 GLU 337 HB2 0.02 0.01 0.18 -0.04 2.09 2.25 1uioA1 GLU 337 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.94 1uioA1 GLU 337 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 1uioA1 GLU 337 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1uioA1 GLU 338 H 0.00 0.13 -0.10 -0.55 8.60 8.08 1uioA1 GLU 338 HA -0.01 0.07 0.40 -0.75 4.29 4.00 1uioA1 GLU 338 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 1uioA1 GLU 338 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 1uioA1 GLU 338 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1uioA1 GLU 338 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1uioA1 GLU 339 H -0.01 0.18 -0.17 -0.55 8.60 8.05 1uioA1 GLU 339 HA -0.03 0.03 0.39 -0.75 4.29 3.92 1uioA1 GLU 339 HB2 -0.06 0.10 -0.00 -0.04 2.09 2.09 1uioA1 GLU 339 HB3 -0.06 -0.00 0.04 -0.04 1.99 1.93 1uioA1 GLU 339 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1uioA1 GLU 339 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.31 1uioA1 LYS 340 H -0.04 0.55 -0.35 -0.55 8.42 8.03 1uioA1 LYS 340 HA -0.13 0.01 0.34 -0.75 4.32 3.78 1uioA1 LYS 340 HB2 -0.06 0.09 -0.25 -0.04 1.87 1.61 1uioA1 LYS 340 HB3 -0.04 0.04 0.03 -0.04 1.79 1.78 1uioA1 LYS 340 HG2 -0.06 -0.12 -0.20 -0.04 1.46 1.04 1uioA1 LYS 340 HG3 -0.11 0.03 0.01 -0.04 1.46 1.35 1uioA1 LYS 340 HD2 -0.03 -0.11 -0.05 -0.04 1.69 1.46 1uioA1 LYS 340 HD3 -0.06 0.07 0.05 -0.04 1.68 1.71 1uioA1 LYS 340 HE2 -0.08 -0.14 -0.15 -0.04 2.99 2.58 1uioA1 LYS 340 HE3 -0.02 -0.05 -0.15 -0.04 2.99 2.73 1uioA1 LYS 341 H -0.03 0.70 -0.08 -0.55 8.42 8.45 1uioA1 LYS 341 HA -0.02 0.00 0.33 -0.75 4.32 3.88 1uioA1 LYS 341 HB2 -0.02 0.15 0.16 -0.04 1.87 2.12 1uioA1 LYS 341 HB3 -0.02 -0.07 -0.03 -0.04 1.79 1.63 1uioA1 LYS 341 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 1uioA1 LYS 341 HG3 -0.02 0.15 0.04 -0.04 1.46 1.59 1uioA1 LYS 341 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1uioA1 LYS 341 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 1uioA1 LYS 341 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1uioA1 LYS 341 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1uioA1 GLU 342 H -0.03 0.52 -0.12 -0.55 8.60 8.42 1uioA1 GLU 342 HA -0.02 -0.02 0.45 -0.75 4.29 3.95 1uioA1 GLU 342 HB2 -0.03 0.12 0.13 -0.04 2.09 2.26 1uioA1 GLU 342 HB3 -0.02 -0.04 0.05 -0.04 1.99 1.94 1uioA1 GLU 342 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 1uioA1 GLU 342 HG3 -0.02 0.44 0.13 -0.04 2.34 2.85 1uioA1 LEU 343 H -0.07 0.59 -0.31 -0.55 8.37 8.04 1uioA1 LEU 343 HA -0.05 -0.01 0.41 -0.75 4.35 3.95 1uioA1 LEU 343 HB2 -0.16 0.10 0.13 -0.04 1.64 1.67 1uioA1 LEU 343 HB3 -0.11 0.14 0.14 -0.04 1.64 1.78 1uioA1 LEU 343 HG -0.17 -0.03 -0.04 -0.04 1.64 1.36 1uioA1 LEU 343 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 1uioA1 LEU 343 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 1uioA1 LEU 344 H -0.03 0.59 0.02 -0.55 8.37 8.40 1uioA1 LEU 344 HA 0.02 -0.02 0.43 -0.75 4.35 4.03 1uioA1 LEU 344 HB2 0.02 0.12 0.19 -0.04 1.64 1.93 1uioA1 LEU 344 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.64 1uioA1 LEU 344 HG -0.00 0.04 -0.03 -0.04 1.64 1.61 1uioA1 LEU 344 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1uioA1 LEU 344 HD23 0.13 -0.01 0.04 -0.04 0.89 1.01 1uioA1 GLU 345 H 0.01 0.68 -0.22 -0.55 8.60 8.52 1uioA1 GLU 345 HA 0.04 -0.03 0.36 -0.75 4.29 3.91 1uioA1 GLU 345 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 1uioA1 GLU 345 HB3 -0.01 0.20 0.18 -0.04 1.99 2.33 1uioA1 GLU 345 HG2 0.00 0.00 -0.17 -0.04 2.34 2.13 1uioA1 GLU 345 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1uioA1 ARG 346 H -0.02 0.48 -0.20 -0.55 8.46 8.17 1uioA1 ARG 346 HA -0.02 -0.04 0.40 -0.75 4.34 3.93 1uioA1 ARG 346 HB2 -0.02 0.13 0.19 -0.04 1.90 2.15 1uioA1 ARG 346 HB3 -0.05 0.08 0.12 -0.04 1.80 1.90 1uioA1 ARG 346 HG2 -0.03 -0.09 0.11 -0.04 1.67 1.62 1uioA1 ARG 346 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 1uioA1 ARG 346 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.10 1uioA1 ARG 346 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1uioA1 LEU 347 H -0.11 0.54 -0.08 -0.55 8.37 8.17 1uioA1 LEU 347 HA -0.55 0.02 0.37 -0.75 4.35 3.43 1uioA1 LEU 347 HB2 -0.29 0.06 0.15 -0.04 1.64 1.52 1uioA1 LEU 347 HB3 -0.88 -0.03 -0.04 -0.04 1.64 0.65 1uioA1 LEU 347 HG -0.13 0.19 -0.04 -0.04 1.64 1.62 1uioA1 LEU 347 HD13 -0.06 -0.03 -0.12 -0.04 0.93 0.68 1uioA1 LEU 347 HD23 -0.19 -0.02 -0.15 -0.04 0.89 0.49 1uioA1 TYR 348 H 0.03 0.66 -0.05 -0.55 8.29 8.37 1uioA1 TYR 348 HA 0.02 -0.02 0.27 -0.75 4.56 4.08 1uioA1 TYR 348 HB2 -0.03 0.14 0.12 -0.04 3.06 3.26 1uioA1 TYR 348 HB3 0.01 -0.06 -0.03 -0.04 2.98 2.86 1uioA1 TYR 348 HD2 0.01 0.10 0.00 -0.04 7.15 7.22 1uioA1 TYR 348 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.80 1uioA1 ARG 349 H 0.05 0.63 -0.23 -0.55 8.46 8.35 1uioA1 ARG 349 HA 0.06 -0.06 0.35 -0.75 4.34 3.94 1uioA1 ARG 349 HB2 0.02 0.17 0.17 -0.04 1.90 2.22 1uioA1 ARG 349 HB3 -0.00 0.06 0.27 -0.04 1.80 2.09 1uioA1 ARG 349 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.57 1uioA1 ARG 349 HG3 0.02 -0.05 0.04 -0.04 1.67 1.64 1uioA1 ARG 349 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1uioA1 ARG 349 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1uioA1 GLU 350 H -0.04 0.74 0.04 -0.55 8.60 8.80 1uioA1 GLU 350 HA 0.04 -0.07 0.26 -0.75 4.29 3.77 1uioA1 GLU 350 HB2 -0.06 0.11 0.12 -0.04 2.09 2.22 1uioA1 GLU 350 HB3 0.03 -0.07 0.14 -0.04 1.99 2.05 1uioA1 GLU 350 HG2 -0.00 -0.12 0.09 -0.04 2.34 2.26 1uioA1 GLU 350 HG3 -0.04 0.31 0.17 -0.04 2.34 2.74 1uioA1 TYR 351 H 0.09 0.59 -0.43 -0.55 8.29 7.99 1uioA1 TYR 351 HA 0.01 0.07 0.70 -0.75 4.56 4.59 1uioA1 TYR 351 HB2 -0.05 0.10 0.04 -0.04 3.06 3.11 1uioA1 TYR 351 HB3 -0.01 -0.14 0.11 -0.04 2.98 2.91 1uioA1 TYR 351 HD2 -0.09 -0.03 -0.21 -0.04 7.15 6.78 1uioA1 TYR 351 HE2 0.02 0.07 -0.02 -0.04 6.85 6.87 1uioA1 GLN 352 H 0.12 0.69 -0.27 -0.55 8.47 8.47 1uioA1 GLN 352 HA 0.10 0.06 0.31 -0.75 4.36 4.07 1uioA1 GLN 352 HB2 0.06 0.15 0.19 -0.04 2.15 2.50 1uioA1 GLN 352 HB3 0.05 -0.14 0.10 -0.04 2.02 1.99 1uioA1 GLN 352 HG2 0.10 0.34 0.17 -0.04 2.40 2.96 1uioA1 GLN 352 HG3 0.07 -0.16 0.04 -0.04 2.39 2.30 1uioA1 GLN 352 HE21 0.22 -0.12 -0.07 -0.04 6.97 6.96 1uioA1 GLN 352 HE22 0.22 0.40 -0.00 -0.04 7.69 8.27