============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TRP 7 1.040 45.736 -12.696 16.583 -99.200 -91.000 TRP6 7 1.020 43.580 -13.626 16.331 -99.200 -91.000 HIS 17 0.900 53.268 -20.543 33.865 -99.200 -91.000 TYR 19 0.840 47.185 -12.978 32.702 -99.200 -91.000 PHE 25 1.000 46.243 -17.041 18.013 -99.200 -91.000 TYR 31 0.840 53.031 -22.879 26.610 -99.200 -91.000 TYR 37 0.840 33.849 -25.208 29.170 -99.200 -91.000 TRP 46 1.040 44.482 -32.199 27.060 -99.200 -91.000 TRP6 46 1.020 43.297 -32.947 25.146 -99.200 -91.000 TRP 51 1.040 38.873 -35.384 38.352 -99.200 -91.000 TRP6 51 1.020 39.331 -35.313 36.035 -99.200 -91.000 HIS 53 0.900 34.114 -35.320 44.869 -99.200 -91.000 TRP 60 1.040 39.660 -30.949 44.143 -99.200 -91.000 TRP6 60 1.020 38.054 -31.932 42.721 -99.200 -91.000 PHE 62 1.000 43.499 -32.512 39.410 -99.200 -91.000 PHE 70 1.000 57.021 -30.584 29.512 -99.200 -91.000 PHE 76 1.000 52.388 -32.809 32.474 -99.200 -91.000 PHE 85 1.000 48.760 -26.172 39.088 -99.200 -91.000 HIS 95 0.900 48.857 -15.676 37.482 -99.200 -91.000 TRP 97 1.040 42.970 -12.567 36.177 -99.200 -91.000 TRP6 97 1.020 41.567 -13.883 34.797 -99.200 -91.000 TYR 123 0.840 36.265 -21.214 42.541 -99.200 -91.000 TYR 124 0.840 30.114 -24.046 40.226 -99.200 -91.000 PHE 126 1.000 40.707 -27.782 41.312 -99.200 -91.000 PHE 136 1.000 45.785 -21.654 37.703 -99.200 -91.000 PHE 138 1.000 50.333 -28.129 33.765 -99.200 -91.000 PHE 144 1.000 59.295 -23.318 35.208 -99.200 -91.000 HIS 147 0.900 66.017 -23.323 40.189 -99.200 -91.000 TRP 162 1.040 48.464 -26.926 16.561 -99.200 -91.000 TRP6 162 1.020 48.625 -27.543 14.289 -99.200 -91.000 TYR 172 0.840 57.184 -14.957 8.133 -99.200 -91.000 PHE 175 1.000 52.162 -21.242 16.583 -99.200 -91.000 TYR 181 0.840 49.143 -33.496 21.071 -99.200 -91.000 TRP 182 1.040 49.496 -35.502 25.085 -99.200 -91.000 TRP6 182 1.020 47.297 -36.177 25.668 -99.200 -91.000 PHE 193 1.000 48.449 -18.432 13.444 -99.200 -91.000 PHE 206 1.000 38.468 -16.279 2.523 -99.200 -91.000 TYR 215 0.840 37.356 -20.341 15.249 -99.200 -91.000 PHE 226 1.000 30.368 -13.630 8.666 -99.200 -91.000 PHE 229 1.000 34.619 -11.824 2.384 -99.200 -91.000 TYR 235 0.840 35.236 -15.399 -0.927 -99.200 -91.000 HIS 236 0.900 32.070 -23.117 5.377 -99.200 -91.000 TYR 268 0.840 9.542 -1.115 28.433 -99.200 -91.000 TYR 281 0.840 26.851 -3.548 7.700 -99.200 -91.000 PHE 291 1.000 25.931 -14.060 32.377 -99.200 -91.000 TYR 297 0.840 24.608 -24.072 36.538 -99.200 -91.000 TYR 307 0.840 11.725 0.826 19.107 -99.200 -91.000 TRP 321 1.040 13.553 11.792 35.334 -99.200 -91.000 TRP6 321 1.020 15.461 13.221 35.378 -99.200 -91.000 PHE 343 1.000 32.029 6.096 22.346 -99.200 -91.000 TYR 379 0.840 39.749 -1.163 30.334 -99.200 -91.000 PHE 387 1.000 30.486 3.379 35.252 -99.200 -91.000 PHE 391 1.000 28.637 0.665 23.753 -99.200 -91.000 HIS 392 0.900 30.897 -4.514 32.105 -99.200 -91.000 TRP 395 1.040 34.393 -11.364 32.073 -99.200 -91.000 TRP6 395 1.020 35.469 -11.905 34.093 -99.200 -91.000 TYR 399 0.840 37.179 -16.803 31.283 -99.200 -91.000 HIS 402 0.900 33.273 -19.647 36.723 -99.200 -91.000 PHE 404 1.000 29.429 -9.891 33.806 -99.200 -91.000 HIS 413 0.900 37.499 -5.879 39.227 -99.200 -91.000 PHE 416 1.000 31.765 -3.052 45.507 -99.200 -91.000 HIS 439 0.900 30.798 -28.688 45.380 -99.200 -91.000 TYR 448 0.840 25.241 -19.752 38.955 -99.200 -91.000 HIS 456 0.900 15.581 -9.471 32.438 -99.200 -91.000 TYR 461 0.840 24.782 -5.768 34.070 -99.200 -91.000 TYR 466 0.840 22.153 -12.772 24.006 -99.200 -91.000 TYR 482 0.840 31.091 -22.549 15.405 -99.200 -91.000 PHE 491 1.000 44.693 -22.448 13.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uiuB1 ASP 1004 HA 0.01 -0.10 0.25 -0.75 4.63 4.04 1uiuB1 ASP 1004 HB2 0.02 0.06 0.08 -0.04 2.71 2.84 1uiuB1 ASP 1004 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.61 1uiuB1 GLU 1005 H 0.00 0.11 0.16 -0.55 8.60 8.32 1uiuB1 GLU 1005 HA 0.00 0.03 1.05 -0.75 4.29 4.63 1uiuB1 GLU 1005 HB2 -0.02 0.04 -0.02 -0.04 2.09 2.05 1uiuB1 GLU 1005 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 1uiuB1 GLU 1005 HG2 -0.00 -0.03 0.20 -0.04 2.34 2.47 1uiuB1 GLU 1005 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 1uiuB1 ILE 1006 H -0.08 0.52 0.42 -0.55 8.25 8.56 1uiuB1 ILE 1006 HA -0.06 0.21 1.08 -0.75 4.18 4.66 1uiuB1 ILE 1006 HB -0.08 -0.02 0.03 -0.04 1.89 1.78 1uiuB1 ILE 1006 HG12 -0.18 0.05 0.09 -0.04 1.49 1.40 1uiuB1 ILE 1006 HG13 -0.33 -0.13 0.03 -0.04 1.21 0.74 1uiuB1 ILE 1006 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.76 1uiuB1 ILE 1006 HD13 -0.17 0.00 -0.09 -0.04 0.88 0.59 1uiuB1 THR 1007 H -0.08 0.25 0.29 -0.55 8.28 8.19 1uiuB1 THR 1007 HA -0.18 0.12 1.12 -0.75 4.39 4.71 1uiuB1 THR 1007 HB -0.08 -0.07 0.12 -0.04 4.32 4.25 1uiuB1 THR 1007 HG23 -0.06 0.01 0.10 -0.04 1.22 1.23 1uiuB1 THR 1008 H -0.26 0.75 0.36 -0.55 8.28 8.58 1uiuB1 THR 1008 HA 0.00 0.09 0.84 -0.75 4.39 4.57 1uiuB1 THR 1008 HB 0.05 -0.07 0.35 -0.04 4.32 4.62 1uiuB1 THR 1008 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.07 1uiuB1 ALA 1009 H 0.16 0.34 0.28 -0.55 8.40 8.63 1uiuB1 ALA 1009 HA 0.25 0.01 0.70 -0.75 4.34 4.55 1uiuB1 ALA 1009 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 1uiuB1 TRP 1010 H 0.39 0.44 0.15 -0.55 7.97 8.40 1uiuB1 TRP 1010 HA 0.03 0.16 0.55 -0.75 4.62 4.60 1uiuB1 TRP 1010 HB2 0.17 -0.06 -0.14 -0.04 3.23 3.16 1uiuB1 TRP 1010 HB3 0.11 0.17 -0.01 -0.04 3.23 3.46 1uiuB1 TRP 1010 HD1 0.15 0.13 -0.07 -0.04 7.22 7.39 1uiuB1 TRP 1010 HE1 0.20 -0.05 0.01 -0.04 10.20 10.31 1uiuB1 TRP 1010 HE3 -0.08 0.33 0.33 -0.04 7.59 8.13 1uiuB1 TRP 1010 HZ2 0.01 -0.06 0.05 -0.04 7.44 7.39 1uiuB1 TRP 1010 HZ3 -0.13 0.09 0.07 -0.04 7.13 7.12 1uiuB1 TRP 1010 HH2 -0.12 0.00 0.08 -0.04 7.19 7.11 1uiuB1 PRO 1011 HA -0.05 0.30 0.25 -0.51 4.44 4.43 1uiuB1 PRO 1011 HB2 -0.16 -0.04 0.03 -0.04 2.28 2.07 1uiuB1 PRO 1011 HB3 -0.23 0.14 0.11 -0.04 2.02 1.99 1uiuB1 PRO 1011 HG2 -0.40 -0.00 0.01 -0.04 2.03 1.60 1uiuB1 PRO 1011 HG3 -0.56 0.03 0.05 -0.04 2.03 1.51 1uiuB1 PRO 1011 HD2 -2.12 0.08 0.20 -0.04 3.68 1.81 1uiuB1 PRO 1011 HD3 -0.98 0.16 0.09 -0.04 3.65 2.88 1uiuB1 VAL 1012 H 0.17 0.22 -0.27 -0.55 8.24 7.81 1uiuB1 VAL 1012 HA 0.10 0.09 0.57 -0.75 4.13 4.14 1uiuB1 VAL 1012 HB 0.03 0.04 -0.32 -0.04 2.12 1.83 1uiuB1 VAL 1012 HG13 0.14 0.06 -0.13 -0.04 0.97 1.00 1uiuB1 VAL 1012 HG23 0.06 -0.03 0.08 -0.04 0.95 1.01 1uiuB1 ASN 1013 H 0.11 0.05 0.07 -0.55 8.53 8.21 1uiuB1 ASN 1013 HA 0.14 0.11 0.38 -0.75 4.76 4.63 1uiuB1 ASN 1013 HB2 0.05 0.01 0.04 -0.04 2.88 2.94 1uiuB1 ASN 1013 HB3 0.03 -0.06 0.02 -0.04 2.79 2.73 1uiuB1 ASN 1013 HD21 0.03 0.25 0.00 -0.04 7.03 7.26 1uiuB1 ASN 1013 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 1uiuB1 VAL 1014 H 0.04 0.13 0.12 -0.55 8.24 7.98 1uiuB1 VAL 1014 HA -0.07 0.08 0.47 -0.75 4.13 3.86 1uiuB1 VAL 1014 HB -0.03 -0.03 0.16 -0.04 2.12 2.17 1uiuB1 VAL 1014 HG13 -0.06 0.07 -0.14 -0.04 0.97 0.79 1uiuB1 VAL 1014 HG23 -0.29 0.00 0.01 -0.04 0.95 0.63 1uiuB1 GLY 1015 H -0.01 -0.05 -0.25 -0.55 8.43 7.58 1uiuB1 GLY 1015 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 1uiuB1 GLY 1015 HA3 -0.02 0.15 0.63 -0.51 4.01 4.26 1uiuB1 PRO 1016 HA -0.04 0.16 0.46 -0.51 4.44 4.51 1uiuB1 PRO 1016 HB2 -0.03 0.06 -0.05 -0.04 2.28 2.22 1uiuB1 PRO 1016 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1uiuB1 PRO 1016 HG2 -0.03 -0.06 0.02 -0.04 2.03 1.92 1uiuB1 PRO 1016 HG3 -0.03 0.07 0.05 -0.04 2.03 2.09 1uiuB1 PRO 1016 HD2 -0.03 0.11 0.13 -0.04 3.68 3.85 1uiuB1 PRO 1016 HD3 -0.02 0.11 0.12 -0.04 3.65 3.82 1uiuB1 LEU 1017 H -0.03 0.04 -0.30 -0.55 8.37 7.54 1uiuB1 LEU 1017 HA 0.01 0.04 0.12 -0.75 4.35 3.77 1uiuB1 LEU 1017 HB2 0.03 0.22 0.06 -0.04 1.64 1.91 1uiuB1 LEU 1017 HB3 0.17 0.01 0.05 -0.04 1.64 1.83 1uiuB1 LEU 1017 HG -0.04 0.05 -0.41 -0.04 1.64 1.20 1uiuB1 LEU 1017 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1uiuB1 LEU 1017 HD23 -0.07 -0.02 -0.18 -0.04 0.89 0.57 1uiuB1 ASN 1018 H -0.05 -0.01 -0.12 -0.55 8.53 7.80 1uiuB1 ASN 1018 HA -0.18 0.20 0.62 -0.75 4.76 4.64 1uiuB1 ASN 1018 HB2 -0.09 -0.02 0.04 -0.04 2.88 2.78 1uiuB1 ASN 1018 HB3 -0.13 -0.05 0.09 -0.04 2.79 2.67 1uiuB1 ASN 1018 HD21 -0.09 0.41 -0.07 -0.04 7.03 7.23 1uiuB1 ASN 1018 HD22 -0.07 -0.13 -0.02 -0.04 7.74 7.47 1uiuB1 PRO 1019 HA -0.39 0.10 0.19 -0.51 4.44 3.84 1uiuB1 PRO 1019 HB2 -0.74 0.18 -0.10 -0.04 2.28 1.58 1uiuB1 PRO 1019 HB3 -1.92 0.01 -0.13 -0.04 2.02 -0.05 1uiuB1 PRO 1019 HG2 -1.52 0.02 -0.03 -0.04 2.03 0.46 1uiuB1 PRO 1019 HG3 -0.96 -0.02 -0.06 -0.04 2.03 0.95 1uiuB1 PRO 1019 HD2 -0.53 -0.00 0.15 -0.04 3.68 3.25 1uiuB1 PRO 1019 HD3 -0.50 0.35 0.17 -0.04 3.65 3.63 1uiuB1 HIS 1020 H -0.38 -0.14 -0.71 -0.55 8.41 6.64 1uiuB1 HIS 1020 HA -0.26 0.21 0.88 -0.75 4.63 4.70 1uiuB1 HIS 1020 HB2 -0.15 -0.04 -0.15 -0.04 3.26 2.88 1uiuB1 HIS 1020 HB3 -0.11 0.01 0.03 -0.04 3.20 3.10 1uiuB1 HIS 1020 HD2 -0.35 0.35 -0.35 -0.04 6.97 6.57 1uiuB1 HIS 1020 HE1 -0.18 -0.08 0.02 -0.04 7.75 7.47 1uiuB1 LEU 1021 H -0.18 0.05 -0.13 -0.55 8.37 7.57 1uiuB1 LEU 1021 HA -0.14 0.27 0.97 -0.75 4.35 4.69 1uiuB1 LEU 1021 HB2 -0.08 -0.09 0.03 -0.04 1.64 1.46 1uiuB1 LEU 1021 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.59 1uiuB1 LEU 1021 HG -0.00 0.05 -0.15 -0.04 1.64 1.50 1uiuB1 LEU 1021 HD13 -0.03 0.05 0.00 -0.04 0.93 0.91 1uiuB1 LEU 1021 HD23 0.05 0.02 0.09 -0.04 0.89 1.00 1uiuB1 TYR 1022 H 0.13 0.09 0.06 -0.55 8.29 8.02 1uiuB1 TYR 1022 HA -0.05 0.23 0.63 -0.75 4.56 4.61 1uiuB1 TYR 1022 HB2 -0.11 -0.08 0.20 -0.04 3.06 3.04 1uiuB1 TYR 1022 HB3 -0.14 -0.01 0.04 -0.04 2.98 2.83 1uiuB1 TYR 1022 HD2 -0.12 -0.05 -0.02 -0.04 7.15 6.92 1uiuB1 TYR 1022 HE2 0.06 0.05 -0.07 -0.04 6.85 6.85 1uiuB1 THR 1023 H 0.07 0.07 0.14 -0.55 8.28 8.01 1uiuB1 THR 1023 HA 0.01 0.19 0.66 -0.75 4.39 4.50 1uiuB1 THR 1023 HB -0.02 0.02 0.09 -0.04 4.32 4.36 1uiuB1 THR 1023 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1uiuB1 PRO 1024 HA 0.01 0.03 0.35 -0.51 4.44 4.32 1uiuB1 PRO 1024 HB2 0.01 0.03 0.04 -0.04 2.28 2.33 1uiuB1 PRO 1024 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.06 1uiuB1 PRO 1024 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.96 1uiuB1 PRO 1024 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1uiuB1 PRO 1024 HD2 -0.02 0.05 0.24 -0.04 3.68 3.92 1uiuB1 PRO 1024 HD3 -0.01 0.11 0.20 -0.04 3.65 3.91 1uiuB1 ASN 1025 H -0.02 0.14 -0.21 -0.55 8.53 7.89 1uiuB1 ASN 1025 HA -0.03 0.06 0.51 -0.75 4.76 4.55 1uiuB1 ASN 1025 HB2 -0.07 0.25 -0.01 -0.04 2.88 3.01 1uiuB1 ASN 1025 HB3 -0.06 -0.07 -0.01 -0.04 2.79 2.61 1uiuB1 ASN 1025 HD21 -0.06 -0.11 -0.22 -0.04 7.03 6.60 1uiuB1 ASN 1025 HD22 -0.07 0.23 -0.65 -0.04 7.74 7.21 1uiuB1 GLN 1026 H -0.10 0.38 0.29 -0.55 8.47 8.50 1uiuB1 GLN 1026 HA 0.08 0.11 0.76 -0.75 4.36 4.56 1uiuB1 GLN 1026 HB2 -0.30 -0.02 0.26 -0.04 2.15 2.04 1uiuB1 GLN 1026 HB3 0.07 -0.11 0.05 -0.04 2.02 1.99 1uiuB1 GLN 1026 HG2 0.13 0.23 0.03 -0.04 2.40 2.75 1uiuB1 GLN 1026 HG3 0.43 -0.01 -0.06 -0.04 2.39 2.71 1uiuB1 GLN 1026 HE21 0.32 -0.05 -0.02 -0.04 6.97 7.17 1uiuB1 GLN 1026 HE22 0.98 -0.01 -0.04 -0.04 7.69 8.58 1uiuB1 MET 1027 H 0.07 0.21 0.14 -0.55 8.47 8.34 1uiuB1 MET 1027 HA -0.05 0.12 0.15 -0.75 4.52 3.99 1uiuB1 MET 1027 HB2 0.11 -0.03 0.11 -0.04 2.15 2.30 1uiuB1 MET 1027 HB3 0.07 0.03 -0.14 -0.04 2.03 1.95 1uiuB1 MET 1027 HG2 0.03 0.06 -0.07 -0.04 2.63 2.61 1uiuB1 MET 1027 HG3 0.04 0.04 0.01 -0.04 2.56 2.60 1uiuB1 MET 1027 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 1uiuB1 PHE 1028 H 0.20 0.11 -0.12 -0.55 8.34 7.98 1uiuB1 PHE 1028 HA -0.13 0.06 0.35 -0.75 4.62 4.15 1uiuB1 PHE 1028 HB2 -0.31 -0.08 0.12 -0.04 3.15 2.84 1uiuB1 PHE 1028 HB3 -0.24 0.25 0.18 -0.04 3.06 3.21 1uiuB1 PHE 1028 HD2 -0.38 -0.02 -0.11 -0.04 7.28 6.74 1uiuB1 PHE 1028 HE2 -1.38 0.01 -0.07 -0.04 7.38 5.89 1uiuB1 PHE 1028 HZ -1.14 -0.01 -0.08 -0.04 7.32 6.05 1uiuB1 ALA 1029 H -1.39 0.19 -0.34 -0.55 8.40 6.30 1uiuB1 ALA 1029 HA -0.86 0.06 0.32 -0.75 4.34 3.11 1uiuB1 ALA 1029 HB3 -0.87 0.03 0.09 -0.04 1.41 0.62 1uiuB1 GLN 1030 H -0.27 0.47 -0.03 -0.55 8.47 8.10 1uiuB1 GLN 1030 HA 0.09 -0.03 0.32 -0.75 4.36 3.99 1uiuB1 GLN 1030 HB2 -0.06 0.02 -0.01 -0.04 2.15 2.06 1uiuB1 GLN 1030 HB3 0.04 0.17 -0.12 -0.04 2.02 2.07 1uiuB1 GLN 1030 HG2 0.03 -0.00 -0.26 -0.04 2.40 2.13 1uiuB1 GLN 1030 HG3 -0.02 -0.15 -0.15 -0.04 2.39 2.02 1uiuB1 GLN 1030 HE21 -0.18 0.35 -0.02 -0.04 6.97 7.08 1uiuB1 GLN 1030 HE22 -0.14 0.35 -0.09 -0.04 7.69 7.77 1uiuB1 SER 1031 H -0.11 0.36 -0.58 -0.55 8.46 7.59 1uiuB1 SER 1031 HA 0.04 0.19 0.37 -0.75 4.49 4.33 1uiuB1 SER 1031 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 1uiuB1 SER 1031 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.86 1uiuB1 MET 1032 H -0.12 0.43 -0.36 -0.55 8.47 7.88 1uiuB1 MET 1032 HA 0.18 0.06 0.67 -0.75 4.52 4.68 1uiuB1 MET 1032 HB2 -0.28 0.12 0.16 -0.04 2.15 2.10 1uiuB1 MET 1032 HB3 -0.02 -0.10 -0.05 -0.04 2.03 1.82 1uiuB1 MET 1032 HG2 -0.08 -0.05 0.02 -0.04 2.63 2.47 1uiuB1 MET 1032 HG3 -0.13 0.25 0.04 -0.04 2.56 2.68 1uiuB1 MET 1032 HE3 -1.18 -0.03 -0.11 -0.04 2.10 0.74 1uiuB1 VAL 1033 H -0.08 0.32 -0.02 -0.55 8.24 7.90 1uiuB1 VAL 1033 HA -0.02 0.25 0.63 -0.75 4.13 4.24 1uiuB1 VAL 1033 HB -0.67 0.04 0.11 -0.04 2.12 1.56 1uiuB1 VAL 1033 HG13 -0.52 0.01 0.04 -0.04 0.97 0.46 1uiuB1 VAL 1033 HG23 0.11 0.02 -0.06 -0.04 0.95 0.98 1uiuB1 TYR 1034 H -0.02 0.67 0.13 -0.55 8.29 8.52 1uiuB1 TYR 1034 HA 0.15 -0.03 0.92 -0.75 4.56 4.85 1uiuB1 TYR 1034 HB2 0.00 0.18 -0.06 -0.04 3.06 3.14 1uiuB1 TYR 1034 HB3 0.04 -0.15 -0.13 -0.04 2.98 2.70 1uiuB1 TYR 1034 HD2 0.05 0.17 -0.08 -0.04 7.15 7.25 1uiuB1 TYR 1034 HE2 0.00 -0.04 -0.34 -0.04 6.85 6.44 1uiuB1 GLU 1035 H 0.33 0.01 0.21 -0.55 8.60 8.60 1uiuB1 GLU 1035 HA 0.19 0.35 0.98 -0.75 4.29 5.07 1uiuB1 GLU 1035 HB2 0.41 -0.14 -0.01 -0.04 2.09 2.32 1uiuB1 GLU 1035 HB3 0.69 0.10 0.00 -0.04 1.99 2.75 1uiuB1 GLU 1035 HG2 0.49 0.11 -0.12 -0.04 2.34 2.78 1uiuB1 GLU 1035 HG3 0.40 -0.06 -0.55 -0.04 2.34 2.09 1uiuB1 PRO 1036 HA 0.14 0.26 0.75 -0.51 4.44 5.09 1uiuB1 PRO 1036 HB2 0.03 -0.03 0.07 -0.04 2.28 2.32 1uiuB1 PRO 1036 HB3 0.01 0.21 0.08 -0.04 2.02 2.28 1uiuB1 PRO 1036 HG2 -0.07 -0.14 -0.27 -0.04 2.03 1.50 1uiuB1 PRO 1036 HG3 -0.15 0.04 0.07 -0.04 2.03 1.96 1uiuB1 PRO 1036 HD2 -0.06 0.02 0.16 -0.04 3.68 3.75 1uiuB1 PRO 1036 HD3 -0.03 0.25 0.13 -0.04 3.65 3.97 1uiuB1 LEU 1037 H 0.18 0.26 0.14 -0.55 8.37 8.41 1uiuB1 LEU 1037 HA 0.20 -0.02 0.48 -0.75 4.35 4.26 1uiuB1 LEU 1037 HB2 -0.18 0.04 0.04 -0.04 1.64 1.50 1uiuB1 LEU 1037 HB3 -0.09 -0.08 -0.04 -0.04 1.64 1.40 1uiuB1 LEU 1037 HG 0.42 0.12 0.02 -0.04 1.64 2.16 1uiuB1 LEU 1037 HD13 -0.31 -0.01 -0.07 -0.04 0.93 0.49 1uiuB1 LEU 1037 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 1uiuB1 VAL 1038 H 0.03 0.28 -0.08 -0.55 8.24 7.91 1uiuB1 VAL 1038 HA 0.25 0.18 0.76 -0.75 4.13 4.57 1uiuB1 VAL 1038 HB -0.28 -0.10 -0.28 -0.04 2.12 1.42 1uiuB1 VAL 1038 HG13 -0.23 -0.04 -0.22 -0.04 0.97 0.44 1uiuB1 VAL 1038 HG23 -0.13 -0.02 -0.16 -0.04 0.95 0.60 1uiuB1 LYS 1039 H 0.18 0.59 0.16 -0.55 8.42 8.79 1uiuB1 LYS 1039 HA -0.07 0.20 0.97 -0.75 4.32 4.67 1uiuB1 LYS 1039 HB2 -0.50 0.00 -0.24 -0.04 1.87 1.09 1uiuB1 LYS 1039 HB3 -0.09 -0.01 -0.05 -0.04 1.79 1.60 1uiuB1 LYS 1039 HG2 -0.23 0.09 -0.12 -0.04 1.46 1.16 1uiuB1 LYS 1039 HG3 -0.55 0.06 0.00 -0.04 1.46 0.93 1uiuB1 LYS 1039 HD2 -2.08 -0.01 -0.07 -0.04 1.69 -0.51 1uiuB1 LYS 1039 HD3 -0.40 -0.04 -0.11 -0.04 1.68 1.09 1uiuB1 LYS 1039 HE2 -0.28 0.00 -0.04 -0.04 2.99 2.63 1uiuB1 LYS 1039 HE3 -0.60 0.03 -0.04 -0.04 2.99 2.34 1uiuB1 TYR 1040 H 0.07 0.22 0.13 -0.55 8.29 8.15 1uiuB1 TYR 1040 HA -0.01 0.13 0.38 -0.75 4.56 4.30 1uiuB1 TYR 1040 HB2 -0.05 0.04 0.05 -0.04 3.06 3.06 1uiuB1 TYR 1040 HB3 -0.04 -0.03 -0.02 -0.04 2.98 2.84 1uiuB1 TYR 1040 HD2 -0.01 -0.07 -0.28 -0.04 7.15 6.74 1uiuB1 TYR 1040 HE2 0.02 0.08 -0.12 -0.04 6.85 6.79 1uiuB1 GLN 1041 H -0.69 0.58 0.24 -0.55 8.47 8.06 1uiuB1 GLN 1041 HA -0.15 0.22 0.88 -0.75 4.36 4.55 1uiuB1 GLN 1041 HB2 -0.19 -0.10 -0.10 -0.04 2.15 1.72 1uiuB1 GLN 1041 HB3 -0.12 -0.12 -0.04 -0.04 2.02 1.70 1uiuB1 GLN 1041 HG2 -0.03 0.17 -0.37 -0.04 2.40 2.13 1uiuB1 GLN 1041 HG3 0.00 -0.02 -0.30 -0.04 2.39 2.03 1uiuB1 GLN 1041 HE21 0.05 -0.00 -0.04 -0.04 6.97 6.93 1uiuB1 GLN 1041 HE22 0.02 0.13 -0.15 -0.04 7.69 7.65 1uiuB1 ALA 1042 H -0.09 0.21 0.14 -0.55 8.40 8.12 1uiuB1 ALA 1042 HA -0.05 0.12 0.44 -0.75 4.34 4.10 1uiuB1 ALA 1042 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 1uiuB1 ASP 1043 H -0.09 0.06 -0.18 -0.55 8.40 7.64 1uiuB1 ASP 1043 HA -0.05 0.13 0.25 -0.75 4.63 4.20 1uiuB1 ASP 1043 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 1uiuB1 ASP 1043 HB3 -0.03 0.00 0.07 -0.04 2.70 2.70 1uiuB1 GLY 1044 H -0.31 0.45 -0.78 -0.55 8.43 7.25 1uiuB1 GLY 1044 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1uiuB1 GLY 1044 HA3 -0.00 0.08 0.58 -0.51 4.01 4.16 1uiuB1 SER 1045 H -0.23 -0.03 -0.10 -0.55 8.46 7.55 1uiuB1 SER 1045 HA 0.06 0.20 0.70 -0.75 4.49 4.70 1uiuB1 SER 1045 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 1uiuB1 SER 1045 HB3 0.01 0.05 -0.17 -0.04 3.93 3.78 1uiuB1 VAL 1046 H 0.10 0.20 0.13 -0.55 8.24 8.12 1uiuB1 VAL 1046 HA 0.07 0.28 0.84 -0.75 4.13 4.56 1uiuB1 VAL 1046 HB 0.07 -0.08 -0.17 -0.04 2.12 1.90 1uiuB1 VAL 1046 HG13 0.10 0.00 -0.26 -0.04 0.97 0.78 1uiuB1 VAL 1046 HG23 0.03 0.01 -0.37 -0.04 0.95 0.57 1uiuB1 ILE 1047 H 0.17 0.49 0.20 -0.55 8.25 8.56 1uiuB1 ILE 1047 HA 0.32 0.14 0.71 -0.75 4.18 4.59 1uiuB1 ILE 1047 HB 0.22 0.05 0.14 -0.04 1.89 2.26 1uiuB1 ILE 1047 HG12 0.17 0.04 -0.07 -0.04 1.49 1.58 1uiuB1 ILE 1047 HG13 0.34 -0.05 -0.29 -0.04 1.21 1.17 1uiuB1 ILE 1047 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 1uiuB1 ILE 1047 HD13 0.33 0.01 -0.04 -0.04 0.88 1.14 1uiuB1 PRO 1048 HA 0.71 0.02 0.50 -0.51 4.44 5.16 1uiuB1 PRO 1048 HB2 0.21 -0.00 0.08 -0.04 2.28 2.53 1uiuB1 PRO 1048 HB3 0.24 0.18 0.09 -0.04 2.02 2.48 1uiuB1 PRO 1048 HG2 0.05 0.02 0.13 -0.04 2.03 2.20 1uiuB1 PRO 1048 HG3 -0.03 -0.03 0.07 -0.04 2.03 1.99 1uiuB1 PRO 1048 HD2 0.22 0.11 0.22 -0.04 3.68 4.19 1uiuB1 PRO 1048 HD3 0.24 0.08 0.24 -0.04 3.65 4.17 1uiuB1 TRP 1049 H 0.48 0.31 0.26 -0.55 7.97 8.47 1uiuB1 TRP 1049 HA 0.32 0.15 0.68 -0.75 4.62 5.01 1uiuB1 TRP 1049 HB2 0.20 -0.06 -0.32 -0.04 3.23 3.01 1uiuB1 TRP 1049 HB3 0.16 0.01 -0.29 -0.04 3.23 3.07 1uiuB1 TRP 1049 HD1 0.22 0.19 -0.02 -0.04 7.22 7.57 1uiuB1 TRP 1049 HE1 0.42 0.00 -0.07 -0.04 10.20 10.51 1uiuB1 TRP 1049 HE3 0.23 0.12 -0.02 -0.04 7.59 7.88 1uiuB1 TRP 1049 HZ2 0.14 0.03 -0.04 -0.04 7.44 7.53 1uiuB1 TRP 1049 HZ3 0.10 -0.03 -0.03 -0.04 7.13 7.13 1uiuB1 TRP 1049 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 1uiuB1 LEU 1050 H 0.43 0.40 0.10 -0.55 8.37 8.75 1uiuB1 LEU 1050 HA -0.61 0.04 0.43 -0.75 4.35 3.46 1uiuB1 LEU 1050 HB2 0.06 0.06 0.01 -0.04 1.64 1.73 1uiuB1 LEU 1050 HB3 -0.30 -0.11 -0.04 -0.04 1.64 1.15 1uiuB1 LEU 1050 HG 0.25 0.16 -0.07 -0.04 1.64 1.94 1uiuB1 LEU 1050 HD13 -0.68 -0.02 -0.13 -0.04 0.93 0.06 1uiuB1 LEU 1050 HD23 -0.75 -0.01 -0.06 -0.04 0.89 0.03 1uiuB1 ALA 1051 H 0.21 0.53 -0.07 -0.55 8.40 8.52 1uiuB1 ALA 1051 HA 0.16 -0.01 0.82 -0.75 4.34 4.55 1uiuB1 ALA 1051 HB3 0.42 0.00 -0.08 -0.04 1.41 1.71 1uiuB1 LYS 1052 H 0.11 0.45 0.25 -0.55 8.42 8.68 1uiuB1 LYS 1052 HA 0.07 0.14 0.42 -0.75 4.32 4.19 1uiuB1 LYS 1052 HB2 -0.02 -0.06 -0.01 -0.04 1.87 1.73 1uiuB1 LYS 1052 HB3 0.01 0.02 0.00 -0.04 1.79 1.78 1uiuB1 LYS 1052 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.47 1uiuB1 LYS 1052 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1uiuB1 LYS 1052 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 1uiuB1 LYS 1052 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 1uiuB1 LYS 1052 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1uiuB1 LYS 1052 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1uiuB1 SER 1053 H 0.17 0.35 0.15 -0.55 8.46 8.57 1uiuB1 SER 1053 HA -0.60 0.11 0.12 -0.75 4.49 3.37 1uiuB1 SER 1053 HB2 -0.50 -0.03 0.23 -0.04 3.95 3.60 1uiuB1 SER 1053 HB3 -0.21 0.19 0.07 -0.04 3.93 3.94 1uiuB1 TRP 1054 H -0.76 0.29 0.18 -0.55 7.97 7.13 1uiuB1 TRP 1054 HA -0.04 0.27 0.92 -0.75 4.62 5.01 1uiuB1 TRP 1054 HB2 -0.17 0.06 -0.15 -0.04 3.23 2.93 1uiuB1 TRP 1054 HB3 -0.49 0.01 -0.17 -0.04 3.23 2.54 1uiuB1 TRP 1054 HD1 0.42 -0.00 -0.26 -0.04 7.22 7.33 1uiuB1 TRP 1054 HE1 0.21 0.01 -0.10 -0.04 10.20 10.28 1uiuB1 TRP 1054 HE3 0.26 0.04 -0.56 -0.04 7.59 7.30 1uiuB1 TRP 1054 HZ2 0.11 0.03 -0.18 -0.04 7.44 7.36 1uiuB1 TRP 1054 HZ3 0.20 0.18 -0.22 -0.04 7.13 7.25 1uiuB1 TRP 1054 HH2 0.14 -0.01 -0.47 -0.04 7.19 6.81 1uiuB1 THR 1055 H 0.12 0.62 0.32 -0.55 8.28 8.79 1uiuB1 THR 1055 HA -0.01 0.11 0.91 -0.75 4.39 4.65 1uiuB1 THR 1055 HB -0.03 -0.04 0.08 -0.04 4.32 4.30 1uiuB1 THR 1055 HG23 0.01 0.06 -0.00 -0.04 1.22 1.26 1uiuB1 HIS 1056 H -0.02 0.10 0.13 -0.55 8.41 8.08 1uiuB1 HIS 1056 HA -0.82 0.13 0.33 -0.75 4.63 3.52 1uiuB1 HIS 1056 HB2 -0.16 0.01 0.20 -0.04 3.26 3.27 1uiuB1 HIS 1056 HB3 -0.25 -0.20 0.17 -0.04 3.20 2.88 1uiuB1 HIS 1056 HD2 -0.71 0.04 -0.06 -0.04 6.97 6.19 1uiuB1 HIS 1056 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 1uiuB1 SER 1057 H -0.10 0.00 0.09 -0.55 8.46 7.90 1uiuB1 SER 1057 HA -0.14 -0.06 0.39 -0.75 4.49 3.93 1uiuB1 SER 1057 HB2 -0.24 0.72 0.44 -0.04 3.95 4.82 1uiuB1 SER 1057 HB3 -0.18 -0.15 0.29 -0.04 3.93 3.86 1uiuB1 GLU 1058 H -0.14 0.13 0.13 -0.55 8.60 8.18 1uiuB1 GLU 1058 HA -0.32 0.05 0.00 -0.75 4.29 3.26 1uiuB1 GLU 1058 HB2 -0.09 -0.03 0.15 -0.04 2.09 2.08 1uiuB1 GLU 1058 HB3 -0.10 0.08 0.02 -0.04 1.99 1.95 1uiuB1 GLU 1058 HG2 -0.11 0.06 0.09 -0.04 2.34 2.34 1uiuB1 GLU 1058 HG3 -0.07 -0.05 0.08 -0.04 2.34 2.26 1uiuB1 ASP 1059 H -0.16 0.19 0.14 -0.55 8.40 8.02 1uiuB1 ASP 1059 HA -0.10 0.10 0.69 -0.75 4.63 4.57 1uiuB1 ASP 1059 HB2 -0.11 0.02 0.20 -0.04 2.71 2.78 1uiuB1 ASP 1059 HB3 -0.10 -0.19 0.05 -0.04 2.70 2.42 1uiuB1 GLY 1060 H -0.35 0.28 -0.33 -0.55 8.43 7.49 1uiuB1 GLY 1060 HA2 -0.50 0.02 0.08 -0.51 4.01 3.10 1uiuB1 GLY 1060 HA3 -0.22 0.10 0.45 -0.51 4.01 3.83 1uiuB1 LYS 1061 H -0.15 -0.04 -0.35 -0.55 8.42 7.32 1uiuB1 LYS 1061 HA 0.02 0.19 0.38 -0.75 4.32 4.15 1uiuB1 LYS 1061 HB2 -0.06 -0.12 0.02 -0.04 1.87 1.67 1uiuB1 LYS 1061 HB3 -0.02 0.10 0.01 -0.04 1.79 1.83 1uiuB1 LYS 1061 HG2 0.00 -0.07 -0.39 -0.04 1.46 0.96 1uiuB1 LYS 1061 HG3 -0.03 -0.01 -0.10 -0.04 1.46 1.29 1uiuB1 LYS 1061 HD2 -0.01 0.25 -0.06 -0.04 1.69 1.82 1uiuB1 LYS 1061 HD3 0.00 0.12 -0.17 -0.04 1.68 1.59 1uiuB1 LYS 1061 HE2 -0.02 -0.10 -0.00 -0.04 2.99 2.82 1uiuB1 LYS 1061 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1uiuB1 THR 1062 H -0.19 0.10 0.05 -0.55 8.28 7.70 1uiuB1 THR 1062 HA 0.05 0.23 1.07 -0.75 4.39 4.98 1uiuB1 THR 1062 HB -0.02 0.02 -0.04 -0.04 4.32 4.23 1uiuB1 THR 1062 HG23 -0.09 -0.04 0.11 -0.04 1.22 1.16 1uiuB1 TRP 1063 H 0.27 1.22 0.50 -0.55 7.97 9.41 1uiuB1 TRP 1063 HA -0.00 0.45 1.14 -0.75 4.62 5.45 1uiuB1 TRP 1063 HB2 0.20 -0.05 0.12 -0.04 3.23 3.46 1uiuB1 TRP 1063 HB3 -0.12 -0.07 -0.05 -0.04 3.23 2.95 1uiuB1 TRP 1063 HD1 -0.26 0.04 -0.38 -0.04 7.22 6.58 1uiuB1 TRP 1063 HE1 -0.14 0.20 -0.19 -0.04 10.20 10.02 1uiuB1 TRP 1063 HE3 -0.10 -0.03 -0.17 -0.04 7.59 7.25 1uiuB1 TRP 1063 HZ2 0.20 0.04 -0.13 -0.04 7.44 7.51 1uiuB1 TRP 1063 HZ3 0.34 -0.04 -0.18 -0.04 7.13 7.20 1uiuB1 TRP 1063 HH2 0.33 -0.02 -0.09 -0.04 7.19 7.37 1uiuB1 THR 1064 H 0.10 0.50 0.26 -0.55 8.28 8.59 1uiuB1 THR 1064 HA 0.20 0.32 1.24 -0.75 4.39 5.40 1uiuB1 THR 1064 HB 0.06 -0.11 0.14 -0.04 4.32 4.37 1uiuB1 THR 1064 HG23 0.09 0.00 -0.13 -0.04 1.22 1.14 1uiuB1 PHE 1065 H 0.44 0.97 0.38 -0.55 8.34 9.58 1uiuB1 PHE 1065 HA 0.38 0.15 0.82 -0.75 4.62 5.21 1uiuB1 PHE 1065 HB2 0.16 -0.01 0.19 -0.04 3.15 3.45 1uiuB1 PHE 1065 HB3 0.21 0.00 -0.06 -0.04 3.06 3.18 1uiuB1 PHE 1065 HD2 0.23 0.09 -0.12 -0.04 7.28 7.43 1uiuB1 PHE 1065 HE2 -0.23 0.01 -0.16 -0.04 7.38 6.97 1uiuB1 PHE 1065 HZ -0.77 0.01 -0.16 -0.04 7.32 6.36 1uiuB1 THR 1066 H 0.28 0.84 0.37 -0.55 8.28 9.22 1uiuB1 THR 1066 HA 0.11 0.29 0.98 -0.75 4.39 5.02 1uiuB1 THR 1066 HB 0.07 -0.13 0.19 -0.04 4.32 4.41 1uiuB1 THR 1066 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 1uiuB1 LEU 1067 H 0.09 0.40 0.12 -0.55 8.37 8.43 1uiuB1 LEU 1067 HA 0.09 -0.02 0.58 -0.75 4.35 4.25 1uiuB1 LEU 1067 HB2 -0.03 -0.12 0.08 -0.04 1.64 1.53 1uiuB1 LEU 1067 HB3 -0.04 0.20 0.02 -0.04 1.64 1.78 1uiuB1 LEU 1067 HG 0.01 -0.09 -0.22 -0.04 1.64 1.30 1uiuB1 LEU 1067 HD13 -0.28 -0.00 -0.20 -0.04 0.93 0.41 1uiuB1 LEU 1067 HD23 0.13 -0.01 -0.18 -0.04 0.89 0.80 1uiuB1 ARG 1068 H -0.05 0.50 0.28 -0.55 8.46 8.64 1uiuB1 ARG 1068 HA -0.10 -0.02 0.53 -0.75 4.34 3.99 1uiuB1 ARG 1068 HB2 -0.32 0.26 0.14 -0.04 1.90 1.93 1uiuB1 ARG 1068 HB3 -0.34 -0.04 -0.08 -0.04 1.80 1.29 1uiuB1 ARG 1068 HG2 -0.41 -0.04 -0.08 -0.04 1.67 1.10 1uiuB1 ARG 1068 HG3 -0.20 -0.09 0.06 -0.04 1.67 1.41 1uiuB1 ARG 1068 HD2 -0.46 0.17 -0.10 -0.04 3.22 2.79 1uiuB1 ARG 1068 HD3 -1.11 0.00 -0.10 -0.04 3.22 1.97 1uiuB1 ASP 1069 H -0.09 0.07 0.21 -0.55 8.40 8.04 1uiuB1 ASP 1069 HA -0.07 0.22 0.87 -0.75 4.63 4.91 1uiuB1 ASP 1069 HB2 -0.04 0.02 0.02 -0.04 2.71 2.67 1uiuB1 ASP 1069 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.70 1uiuB1 ASP 1070 H -0.10 0.02 0.08 -0.55 8.40 7.85 1uiuB1 ASP 1070 HA -0.04 0.14 0.42 -0.75 4.63 4.39 1uiuB1 ASP 1070 HB2 -0.01 0.09 0.20 -0.04 2.71 2.95 1uiuB1 ASP 1070 HB3 -0.03 -0.05 0.10 -0.04 2.70 2.68 1uiuB1 VAL 1071 H -0.12 0.30 -0.69 -0.55 8.24 7.18 1uiuB1 VAL 1071 HA -0.17 0.21 0.85 -0.75 4.13 4.27 1uiuB1 VAL 1071 HB -0.82 -0.01 -0.14 -0.04 2.12 1.11 1uiuB1 VAL 1071 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.68 1uiuB1 VAL 1071 HG23 -0.65 -0.01 -0.12 -0.04 0.95 0.13 1uiuB1 LYS 1072 H -0.01 0.31 0.21 -0.55 8.42 8.38 1uiuB1 LYS 1072 HA 0.02 -0.10 0.91 -0.75 4.32 4.40 1uiuB1 LYS 1072 HB2 0.06 0.07 0.03 -0.04 1.87 1.99 1uiuB1 LYS 1072 HB3 0.09 0.11 -0.10 -0.04 1.79 1.85 1uiuB1 LYS 1072 HG2 0.05 -0.05 -0.12 -0.04 1.46 1.30 1uiuB1 LYS 1072 HG3 0.02 -0.06 -0.44 -0.04 1.46 0.93 1uiuB1 LYS 1072 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 1uiuB1 LYS 1072 HD3 0.05 0.17 0.01 -0.04 1.68 1.88 1uiuB1 LYS 1072 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1uiuB1 LYS 1072 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 1uiuB1 PHE 1073 H 0.18 0.32 0.10 -0.55 8.34 8.39 1uiuB1 PHE 1073 HA 0.14 0.12 0.46 -0.75 4.62 4.59 1uiuB1 PHE 1073 HB2 0.09 0.16 0.08 -0.04 3.15 3.44 1uiuB1 PHE 1073 HB3 0.11 -0.16 0.11 -0.04 3.06 3.08 1uiuB1 PHE 1073 HD2 0.15 0.19 -0.32 -0.04 7.28 7.26 1uiuB1 PHE 1073 HE2 0.22 0.07 -0.25 -0.04 7.38 7.38 1uiuB1 PHE 1073 HZ 0.36 -0.02 -0.19 -0.04 7.32 7.44 1uiuB1 SER 1074 H 0.30 0.39 0.24 -0.55 8.46 8.84 1uiuB1 SER 1074 HA 0.13 0.19 0.53 -0.75 4.49 4.59 1uiuB1 SER 1074 HB2 0.09 0.00 0.09 -0.04 3.95 4.09 1uiuB1 SER 1074 HB3 0.14 0.19 0.18 -0.04 3.93 4.39 1uiuB1 ASN 1075 H 0.20 0.00 -0.23 -0.55 8.53 7.95 1uiuB1 ASN 1075 HA 0.06 0.13 0.46 -0.75 4.76 4.66 1uiuB1 ASN 1075 HB2 0.08 -0.02 0.08 -0.04 2.88 2.98 1uiuB1 ASN 1075 HB3 0.06 -0.15 -0.03 -0.04 2.79 2.63 1uiuB1 ASN 1075 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1uiuB1 ASN 1075 HD22 0.03 0.08 0.11 -0.04 7.74 7.92 1uiuB1 GLY 1076 H 0.14 0.40 -0.66 -0.55 8.43 7.76 1uiuB1 GLY 1076 HA2 0.08 0.10 0.26 -0.51 4.01 3.94 1uiuB1 GLY 1076 HA3 0.06 0.13 0.71 -0.51 4.01 4.41 1uiuB1 GLU 1077 H 0.10 0.03 -0.49 -0.55 8.60 7.70 1uiuB1 GLU 1077 HA 0.09 0.12 0.44 -0.75 4.29 4.18 1uiuB1 GLU 1077 HB2 0.06 0.04 0.06 -0.04 2.09 2.22 1uiuB1 GLU 1077 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1uiuB1 GLU 1077 HG2 0.08 -0.13 0.01 -0.04 2.34 2.26 1uiuB1 GLU 1077 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 1uiuB1 PRO 1078 HA 0.11 0.11 0.38 -0.51 4.44 4.53 1uiuB1 PRO 1078 HB2 0.02 0.13 0.03 -0.04 2.28 2.42 1uiuB1 PRO 1078 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1uiuB1 PRO 1078 HG2 0.04 -0.05 0.05 -0.04 2.03 2.02 1uiuB1 PRO 1078 HG3 0.03 0.04 0.10 -0.04 2.03 2.15 1uiuB1 PRO 1078 HD2 0.09 0.01 0.16 -0.04 3.68 3.90 1uiuB1 PRO 1078 HD3 0.07 0.12 0.25 -0.04 3.65 4.05 1uiuB1 PHE 1079 H 0.01 0.55 0.17 -0.55 8.34 8.52 1uiuB1 PHE 1079 HA -0.14 -0.01 0.76 -0.75 4.62 4.46 1uiuB1 PHE 1079 HB2 -0.73 -0.01 -0.08 -0.04 3.15 2.28 1uiuB1 PHE 1079 HB3 -0.37 0.07 -0.01 -0.04 3.06 2.71 1uiuB1 PHE 1079 HD2 -0.36 0.01 -0.07 -0.04 7.28 6.81 1uiuB1 PHE 1079 HE2 -0.46 0.01 -0.11 -0.04 7.38 6.78 1uiuB1 PHE 1079 HZ -0.96 -0.04 -0.11 -0.04 7.32 6.18 1uiuB1 ASP 1080 H -0.41 0.07 0.24 -0.55 8.40 7.76 1uiuB1 ASP 1080 HA -0.27 0.32 0.81 -0.75 4.63 4.74 1uiuB1 ASP 1080 HB2 -0.07 0.13 0.18 -0.04 2.71 2.91 1uiuB1 ASP 1080 HB3 -0.14 -0.48 0.17 -0.04 2.70 2.21 1uiuB1 ALA 1081 H -0.20 0.53 0.32 -0.55 8.40 8.50 1uiuB1 ALA 1081 HA -0.23 0.09 0.66 -0.75 4.34 4.12 1uiuB1 ALA 1081 HB3 -0.06 0.06 -0.04 -0.04 1.41 1.33 1uiuB1 GLU 1082 H -0.12 0.08 -0.02 -0.55 8.60 8.00 1uiuB1 GLU 1082 HA -0.01 0.13 0.54 -0.75 4.29 4.20 1uiuB1 GLU 1082 HB2 -0.05 -0.04 0.14 -0.04 2.09 2.10 1uiuB1 GLU 1082 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 1uiuB1 GLU 1082 HG2 -0.04 -0.00 0.09 -0.04 2.34 2.34 1uiuB1 GLU 1082 HG3 -0.03 0.03 0.07 -0.04 2.34 2.37 1uiuB1 ALA 1083 H -0.10 0.02 -0.05 -0.55 8.40 7.73 1uiuB1 ALA 1083 HA 0.01 0.08 0.49 -0.75 4.34 4.17 1uiuB1 ALA 1083 HB3 0.14 0.04 0.17 -0.04 1.41 1.72 1uiuB1 ALA 1084 H -0.24 0.39 -0.35 -0.55 8.40 7.66 1uiuB1 ALA 1084 HA 0.13 0.06 0.32 -0.75 4.34 4.11 1uiuB1 ALA 1084 HB3 -0.13 0.05 0.06 -0.04 1.41 1.35 1uiuB1 ALA 1085 H 0.09 0.48 -0.22 -0.55 8.40 8.20 1uiuB1 ALA 1085 HA 0.31 0.01 0.28 -0.75 4.34 4.19 1uiuB1 ALA 1085 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 1uiuB1 GLU 1086 H 0.14 0.39 -0.38 -0.55 8.60 8.20 1uiuB1 GLU 1086 HA 0.19 0.04 0.60 -0.75 4.29 4.37 1uiuB1 GLU 1086 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 1uiuB1 GLU 1086 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 1uiuB1 GLU 1086 HG2 0.03 0.80 0.26 -0.04 2.34 3.39 1uiuB1 GLU 1086 HG3 -0.10 -0.14 -0.03 -0.04 2.34 2.03 1uiuB1 ASN 1087 H 0.36 0.66 0.04 -0.55 8.53 9.04 1uiuB1 ASN 1087 HA 0.42 -0.01 0.51 -0.75 4.76 4.92 1uiuB1 ASN 1087 HB2 0.51 0.16 0.18 -0.04 2.88 3.68 1uiuB1 ASN 1087 HB3 0.02 0.04 -0.10 -0.04 2.79 2.71 1uiuB1 ASN 1087 HD21 0.62 0.32 0.01 -0.04 7.03 7.93 1uiuB1 ASN 1087 HD22 0.64 0.07 -0.14 -0.04 7.74 8.27 1uiuB1 PHE 1088 H 0.32 0.63 -0.10 -0.55 8.34 8.64 1uiuB1 PHE 1088 HA 0.07 0.03 0.32 -0.75 4.62 4.28 1uiuB1 PHE 1088 HB2 0.14 0.04 0.05 -0.04 3.15 3.34 1uiuB1 PHE 1088 HB3 0.09 -0.02 -0.08 -0.04 3.06 3.01 1uiuB1 PHE 1088 HD2 0.18 0.00 -0.13 -0.04 7.28 7.29 1uiuB1 PHE 1088 HE2 -0.16 -0.03 -0.09 -0.04 7.38 7.06 1uiuB1 PHE 1088 HZ -0.13 -0.01 -0.04 -0.04 7.32 7.10 1uiuB1 ARG 1089 H 0.25 0.45 -0.36 -0.55 8.46 8.25 1uiuB1 ARG 1089 HA 0.13 0.02 0.61 -0.75 4.34 4.35 1uiuB1 ARG 1089 HB2 0.17 0.25 0.31 -0.04 1.90 2.60 1uiuB1 ARG 1089 HB3 0.20 0.05 0.21 -0.04 1.80 2.21 1uiuB1 ARG 1089 HG2 0.11 -0.06 0.05 -0.04 1.67 1.72 1uiuB1 ARG 1089 HG3 0.11 -0.00 0.08 -0.04 1.67 1.82 1uiuB1 ARG 1089 HD2 0.12 -0.03 0.02 -0.04 3.22 3.29 1uiuB1 ARG 1089 HD3 0.09 -0.04 0.03 -0.04 3.22 3.26 1uiuB1 ALA 1090 H 0.18 0.85 0.07 -0.55 8.40 8.96 1uiuB1 ALA 1090 HA 0.03 -0.11 0.36 -0.75 4.34 3.87 1uiuB1 ALA 1090 HB3 -0.13 0.00 0.14 -0.04 1.41 1.38 1uiuB1 VAL 1091 H -0.25 0.80 -0.07 -0.55 8.24 8.16 1uiuB1 VAL 1091 HA -0.26 0.02 0.44 -0.75 4.13 3.57 1uiuB1 VAL 1091 HB -0.16 0.03 0.05 -0.04 2.12 2.01 1uiuB1 VAL 1091 HG13 -0.80 -0.02 -0.18 -0.04 0.97 -0.07 1uiuB1 VAL 1091 HG23 -0.94 0.04 -0.04 -0.04 0.95 -0.02 1uiuB1 LEU 1092 H 0.04 0.45 -0.26 -0.55 8.37 8.05 1uiuB1 LEU 1092 HA 0.07 0.00 0.20 -0.75 4.35 3.87 1uiuB1 LEU 1092 HB2 0.11 0.17 0.22 -0.04 1.64 2.08 1uiuB1 LEU 1092 HB3 0.08 -0.04 0.10 -0.04 1.64 1.74 1uiuB1 LEU 1092 HG 0.22 -0.01 0.05 -0.04 1.64 1.87 1uiuB1 LEU 1092 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 1uiuB1 LEU 1092 HD23 0.13 -0.01 0.02 -0.04 0.89 0.99 1uiuB1 ASP 1093 H 0.06 0.68 -0.08 -0.55 8.40 8.51 1uiuB1 ASP 1093 HA 0.06 0.02 0.54 -0.75 4.63 4.49 1uiuB1 ASP 1093 HB2 0.05 0.07 0.05 -0.04 2.71 2.83 1uiuB1 ASP 1093 HB3 0.05 -0.09 0.09 -0.04 2.70 2.71 1uiuB1 ASN 1094 H 0.10 0.42 -0.58 -0.55 8.53 7.93 1uiuB1 ASN 1094 HA 0.06 0.09 0.77 -0.75 4.76 4.93 1uiuB1 ASN 1094 HB2 0.06 -0.06 -0.04 -0.04 2.88 2.81 1uiuB1 ASN 1094 HB3 0.17 0.21 0.13 -0.04 2.79 3.26 1uiuB1 ASN 1094 HD21 -0.01 -0.04 0.06 -0.04 7.03 7.00 1uiuB1 ASN 1094 HD22 0.03 0.07 0.04 -0.04 7.74 7.84 1uiuB1 ARG 1095 H 0.10 0.45 -0.16 -0.55 8.46 8.31 1uiuB1 ARG 1095 HA 0.33 0.06 0.15 -0.75 4.34 4.13 1uiuB1 ARG 1095 HB2 0.11 0.03 0.13 -0.04 1.90 2.12 1uiuB1 ARG 1095 HB3 0.09 0.31 0.23 -0.04 1.80 2.39 1uiuB1 ARG 1095 HG2 0.06 -0.09 -0.29 -0.04 1.67 1.30 1uiuB1 ARG 1095 HG3 0.07 -0.02 -0.13 -0.04 1.67 1.54 1uiuB1 ARG 1095 HD2 0.05 0.02 0.05 -0.04 3.22 3.29 1uiuB1 ARG 1095 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.12 1uiuB1 GLN 1096 H 0.06 0.15 -0.38 -0.55 8.47 7.75 1uiuB1 GLN 1096 HA 0.05 0.12 0.52 -0.75 4.36 4.30 1uiuB1 GLN 1096 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 1uiuB1 GLN 1096 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 1uiuB1 GLN 1096 HG2 0.04 -0.05 -0.01 -0.04 2.40 2.35 1uiuB1 GLN 1096 HG3 0.03 0.02 0.00 -0.04 2.39 2.39 1uiuB1 GLN 1096 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 1uiuB1 GLN 1096 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 1uiuB1 ARG 1097 H 0.00 0.51 -0.24 -0.55 8.46 8.19 1uiuB1 ARG 1097 HA 0.00 0.12 0.68 -0.75 4.34 4.38 1uiuB1 ARG 1097 HB2 -0.11 0.13 0.11 -0.04 1.90 1.99 1uiuB1 ARG 1097 HB3 -0.09 -0.05 0.22 -0.04 1.80 1.84 1uiuB1 ARG 1097 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.63 1uiuB1 ARG 1097 HG3 -0.01 0.02 -0.35 -0.04 1.67 1.29 1uiuB1 ARG 1097 HD2 -0.02 0.06 0.03 -0.04 3.22 3.24 1uiuB1 ARG 1097 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1uiuB1 HIS 1098 H 0.10 0.34 -0.14 -0.55 8.41 8.16 1uiuB1 HIS 1098 HA 0.34 0.17 0.70 -0.75 4.63 5.08 1uiuB1 HIS 1098 HB2 0.01 0.09 0.06 -0.04 3.26 3.38 1uiuB1 HIS 1098 HB3 -0.06 -0.08 0.17 -0.04 3.20 3.19 1uiuB1 HIS 1098 HD2 0.03 -0.03 -0.37 -0.04 6.97 6.55 1uiuB1 HIS 1098 HE1 -0.05 0.33 0.11 -0.04 7.75 8.10 1uiuB1 ALA 1099 H 0.13 0.09 -0.18 -0.55 8.40 7.89 1uiuB1 ALA 1099 HA 0.02 0.13 0.22 -0.75 4.34 3.96 1uiuB1 ALA 1099 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 1uiuB1 TRP 1100 H 0.37 0.06 -0.29 -0.55 7.97 7.57 1uiuB1 TRP 1100 HA 0.15 0.03 0.34 -0.75 4.62 4.39 1uiuB1 TRP 1100 HB2 0.03 -0.02 0.00 -0.04 3.23 3.20 1uiuB1 TRP 1100 HB3 -0.01 -0.02 -0.01 -0.04 3.23 3.16 1uiuB1 TRP 1100 HD1 -0.12 -0.04 -0.30 -0.04 7.22 6.73 1uiuB1 TRP 1100 HE1 0.06 0.10 -0.01 -0.04 10.20 10.31 1uiuB1 TRP 1100 HE3 -0.04 -0.03 -0.20 -0.04 7.59 7.28 1uiuB1 TRP 1100 HZ2 0.31 0.08 -0.10 -0.04 7.44 7.69 1uiuB1 TRP 1100 HZ3 -0.01 -0.05 -0.08 -0.04 7.13 6.95 1uiuB1 TRP 1100 HH2 0.26 0.03 -0.05 -0.04 7.19 7.40 1uiuB1 LEU 1101 H -0.91 0.53 -0.55 -0.55 8.37 6.89 1uiuB1 LEU 1101 HA -0.56 0.06 0.78 -0.75 4.35 3.88 1uiuB1 LEU 1101 HB2 -1.90 0.03 0.06 -0.04 1.64 -0.21 1uiuB1 LEU 1101 HB3 -0.45 -0.10 0.12 -0.04 1.64 1.17 1uiuB1 LEU 1101 HG -1.19 0.05 0.00 -0.04 1.64 0.46 1uiuB1 LEU 1101 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1uiuB1 LEU 1101 HD23 -0.07 -0.05 0.04 -0.04 0.89 0.77 1uiuB1 GLU 1102 H -0.04 0.17 0.12 -0.55 8.60 8.30 1uiuB1 GLU 1102 HA -0.12 0.16 0.25 -0.75 4.29 3.82 1uiuB1 GLU 1102 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 1uiuB1 GLU 1102 HB3 -0.11 -0.03 0.05 -0.04 1.99 1.85 1uiuB1 GLU 1102 HG2 -0.18 0.03 -0.03 -0.04 2.34 2.11 1uiuB1 GLU 1102 HG3 -0.70 -0.04 -0.11 -0.04 2.34 1.45 1uiuB1 LEU 1103 H -0.03 0.09 -0.21 -0.55 8.37 7.68 1uiuB1 LEU 1103 HA -0.15 0.05 0.45 -0.75 4.35 3.94 1uiuB1 LEU 1103 HB2 0.12 -0.03 0.01 -0.04 1.64 1.71 1uiuB1 LEU 1103 HB3 0.06 0.08 -0.12 -0.04 1.64 1.62 1uiuB1 LEU 1103 HG 0.23 -0.00 -0.02 -0.04 1.64 1.80 1uiuB1 LEU 1103 HD13 -0.33 0.01 -0.12 -0.04 0.93 0.45 1uiuB1 LEU 1103 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1uiuB1 ALA 1104 H 0.05 0.27 -0.23 -0.55 8.40 7.95 1uiuB1 ALA 1104 HA 0.18 0.02 0.39 -0.75 4.34 4.18 1uiuB1 ALA 1104 HB3 0.08 0.06 0.03 -0.04 1.41 1.54 1uiuB1 ASN 1105 H -0.06 0.20 -0.35 -0.55 8.53 7.77 1uiuB1 ASN 1105 HA -0.02 0.10 0.70 -0.75 4.76 4.79 1uiuB1 ASN 1105 HB2 -0.10 0.09 0.13 -0.04 2.88 2.95 1uiuB1 ASN 1105 HB3 -0.06 -0.06 0.02 -0.04 2.79 2.65 1uiuB1 ASN 1105 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1uiuB1 ASN 1105 HD22 -0.05 -0.06 -0.05 -0.04 7.74 7.54 1uiuB1 GLN 1106 H -0.15 0.34 -0.05 -0.55 8.47 8.07 1uiuB1 GLN 1106 HA -0.11 -0.02 0.44 -0.75 4.36 3.92 1uiuB1 GLN 1106 HB2 -0.21 0.03 0.21 -0.04 2.15 2.14 1uiuB1 GLN 1106 HB3 -0.14 -0.12 0.09 -0.04 2.02 1.80 1uiuB1 GLN 1106 HG2 -0.47 0.21 -0.03 -0.04 2.40 2.07 1uiuB1 GLN 1106 HG3 -0.86 -0.07 -0.06 -0.04 2.39 1.36 1uiuB1 GLN 1106 HE21 -0.07 -0.02 -0.09 -0.04 6.97 6.75 1uiuB1 GLN 1106 HE22 -0.18 0.05 -0.10 -0.04 7.69 7.42 1uiuB1 ILE 1107 H -0.06 0.46 -0.12 -0.55 8.25 7.97 1uiuB1 ILE 1107 HA -0.11 0.02 0.52 -0.75 4.18 3.85 1uiuB1 ILE 1107 HB -0.03 0.07 0.05 -0.04 1.89 1.94 1uiuB1 ILE 1107 HG12 -0.19 -0.07 -0.08 -0.04 1.49 1.12 1uiuB1 ILE 1107 HG13 -0.13 0.11 0.02 -0.04 1.21 1.16 1uiuB1 ILE 1107 HG23 -0.13 -0.02 -0.23 -0.04 0.93 0.52 1uiuB1 ILE 1107 HD13 -0.26 -0.03 -0.12 -0.04 0.88 0.44 1uiuB1 VAL 1108 H -0.06 0.74 0.41 -0.55 8.24 8.78 1uiuB1 VAL 1108 HA -0.02 0.20 0.87 -0.75 4.13 4.43 1uiuB1 VAL 1108 HB -0.03 -0.08 0.00 -0.04 2.12 1.98 1uiuB1 VAL 1108 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1uiuB1 VAL 1108 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1uiuB1 ASP 1109 H -0.03 0.17 0.19 -0.55 8.40 8.19 1uiuB1 ASP 1109 HA -0.00 0.21 0.95 -0.75 4.63 5.03 1uiuB1 ASP 1109 HB2 -0.00 -0.00 -0.19 -0.04 2.71 2.48 1uiuB1 ASP 1109 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.63 1uiuB1 VAL 1110 H -0.01 0.25 0.12 -0.55 8.24 8.04 1uiuB1 VAL 1110 HA -0.06 0.37 1.06 -0.75 4.13 4.75 1uiuB1 VAL 1110 HB -0.03 -0.04 -0.04 -0.04 2.12 1.97 1uiuB1 VAL 1110 HG13 -0.53 -0.00 -0.06 -0.04 0.97 0.34 1uiuB1 VAL 1110 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 1uiuB1 LYS 1111 H 0.02 0.73 0.36 -0.55 8.42 8.98 1uiuB1 LYS 1111 HA 0.03 0.18 1.00 -0.75 4.32 4.78 1uiuB1 LYS 1111 HB2 0.02 0.02 -0.11 -0.04 1.87 1.77 1uiuB1 LYS 1111 HB3 0.03 -0.06 -0.17 -0.04 1.79 1.56 1uiuB1 LYS 1111 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 1uiuB1 LYS 1111 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 1uiuB1 LYS 1111 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1uiuB1 LYS 1111 HD3 0.02 -0.01 -0.27 -0.04 1.68 1.37 1uiuB1 LYS 1111 HE2 0.01 -0.00 -0.12 -0.04 2.99 2.84 1uiuB1 LYS 1111 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 1uiuB1 ALA 1112 H 0.03 0.20 0.15 -0.55 8.40 8.23 1uiuB1 ALA 1112 HA 0.03 0.16 0.93 -0.75 4.34 4.70 1uiuB1 ALA 1112 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 1uiuB1 LEU 1113 H 0.03 0.31 0.04 -0.55 8.37 8.20 1uiuB1 LEU 1113 HA 0.02 0.19 0.72 -0.75 4.35 4.53 1uiuB1 LEU 1113 HB2 0.04 -0.08 -0.05 -0.04 1.64 1.51 1uiuB1 LEU 1113 HB3 0.02 0.00 0.00 -0.04 1.64 1.63 1uiuB1 LEU 1113 HG 0.05 0.00 -0.16 -0.04 1.64 1.49 1uiuB1 LEU 1113 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1uiuB1 LEU 1113 HD23 0.02 0.01 -0.18 -0.04 0.89 0.71 1uiuB1 SER 1114 H 0.01 0.19 0.03 -0.55 8.46 8.14 1uiuB1 SER 1114 HA -0.00 0.20 0.24 -0.75 4.49 4.17 1uiuB1 SER 1114 HB2 -0.01 -0.13 0.26 -0.04 3.95 4.03 1uiuB1 SER 1114 HB3 0.00 0.25 0.13 -0.04 3.93 4.27 1uiuB1 LYS 1115 H -0.02 0.13 0.21 -0.55 8.42 8.18 1uiuB1 LYS 1115 HA -0.05 0.09 0.79 -0.75 4.32 4.39 1uiuB1 LYS 1115 HB2 -0.03 0.00 0.15 -0.04 1.87 1.96 1uiuB1 LYS 1115 HB3 -0.03 0.05 0.11 -0.04 1.79 1.88 1uiuB1 LYS 1115 HG2 -0.05 -0.06 0.15 -0.04 1.46 1.45 1uiuB1 LYS 1115 HG3 -0.03 0.02 0.07 -0.04 1.46 1.48 1uiuB1 LYS 1115 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 1uiuB1 LYS 1115 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.57 1uiuB1 LYS 1115 HE2 -0.05 -0.08 0.06 -0.04 2.99 2.87 1uiuB1 LYS 1115 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 1uiuB1 THR 1116 H -0.02 -0.03 0.14 -0.55 8.28 7.82 1uiuB1 THR 1116 HA -0.04 0.27 0.76 -0.75 4.39 4.63 1uiuB1 THR 1116 HB -0.01 0.28 0.15 -0.04 4.32 4.70 1uiuB1 THR 1116 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 1uiuB1 GLU 1117 H 0.01 -0.05 -0.16 -0.55 8.60 7.85 1uiuB1 GLU 1117 HA 0.08 0.48 1.09 -0.75 4.29 5.19 1uiuB1 GLU 1117 HB2 0.04 -0.21 -0.00 -0.04 2.09 1.88 1uiuB1 GLU 1117 HB3 0.07 0.09 -0.03 -0.04 1.99 2.08 1uiuB1 GLU 1117 HG2 0.02 -0.18 -0.29 -0.04 2.34 1.86 1uiuB1 GLU 1117 HG3 0.02 0.04 -0.13 -0.04 2.34 2.23 1uiuB1 LEU 1118 H 0.18 0.74 0.32 -0.55 8.37 9.06 1uiuB1 LEU 1118 HA 0.09 0.19 0.91 -0.75 4.35 4.78 1uiuB1 LEU 1118 HB2 0.06 -0.02 0.00 -0.04 1.64 1.64 1uiuB1 LEU 1118 HB3 0.19 -0.03 0.12 -0.04 1.64 1.87 1uiuB1 LEU 1118 HG 0.08 0.06 -0.25 -0.04 1.64 1.49 1uiuB1 LEU 1118 HD13 0.08 0.02 -0.10 -0.04 0.93 0.89 1uiuB1 LEU 1118 HD23 0.10 -0.00 -0.13 -0.04 0.89 0.82 1uiuB1 GLN 1119 H 0.09 0.84 0.35 -0.55 8.47 9.21 1uiuB1 GLN 1119 HA 0.20 0.41 1.14 -0.75 4.36 5.35 1uiuB1 GLN 1119 HB2 0.08 -0.10 -0.00 -0.04 2.15 2.08 1uiuB1 GLN 1119 HB3 0.06 -0.07 0.15 -0.04 2.02 2.12 1uiuB1 GLN 1119 HG2 0.08 0.07 -0.15 -0.04 2.40 2.36 1uiuB1 GLN 1119 HG3 0.08 -0.00 -0.10 -0.04 2.39 2.32 1uiuB1 GLN 1119 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 1uiuB1 GLN 1119 HE22 0.03 -0.01 -0.12 -0.04 7.69 7.54 1uiuB1 ILE 1120 H 0.29 0.60 0.39 -0.55 8.25 8.99 1uiuB1 ILE 1120 HA -0.02 0.21 0.99 -0.75 4.18 4.60 1uiuB1 ILE 1120 HB 0.26 -0.03 0.05 -0.04 1.89 2.13 1uiuB1 ILE 1120 HG12 -0.05 -0.02 -0.40 -0.04 1.49 0.98 1uiuB1 ILE 1120 HG13 0.37 -0.01 -0.13 -0.04 1.21 1.40 1uiuB1 ILE 1120 HG23 -0.18 0.02 -0.12 -0.04 0.93 0.61 1uiuB1 ILE 1120 HD13 -0.52 0.01 -0.10 -0.04 0.88 0.23 1uiuB1 THR 1121 H -0.03 0.35 0.23 -0.55 8.28 8.28 1uiuB1 THR 1121 HA 0.03 0.32 1.21 -0.75 4.39 5.20 1uiuB1 THR 1121 HB -0.01 0.09 0.07 -0.04 4.32 4.43 1uiuB1 THR 1121 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.09 1uiuB1 LEU 1122 H -0.01 1.13 0.45 -0.55 8.37 9.39 1uiuB1 LEU 1122 HA -0.09 0.24 0.95 -0.75 4.35 4.69 1uiuB1 LEU 1122 HB2 -0.02 0.07 0.11 -0.04 1.64 1.76 1uiuB1 LEU 1122 HB3 -0.09 -0.06 0.14 -0.04 1.64 1.60 1uiuB1 LEU 1122 HG -0.22 -0.02 -0.25 -0.04 1.64 1.11 1uiuB1 LEU 1122 HD13 -0.63 0.02 -0.04 -0.04 0.93 0.24 1uiuB1 LEU 1122 HD23 -0.48 -0.01 -0.23 -0.04 0.89 0.13 1uiuB1 LYS 1123 H -0.05 0.73 0.34 -0.55 8.42 8.89 1uiuB1 LYS 1123 HA -0.02 0.02 0.57 -0.75 4.32 4.14 1uiuB1 LYS 1123 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.85 1uiuB1 LYS 1123 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 1uiuB1 LYS 1123 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.33 1uiuB1 LYS 1123 HG3 -0.04 0.26 0.09 -0.04 1.46 1.72 1uiuB1 LYS 1123 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.64 1uiuB1 LYS 1123 HD3 -0.02 -0.11 0.02 -0.04 1.68 1.53 1uiuB1 LYS 1123 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.83 1uiuB1 LYS 1123 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 1uiuB1 SER 1124 H 0.01 0.16 -0.07 -0.55 8.46 8.00 1uiuB1 SER 1124 HA 0.04 0.15 0.64 -0.75 4.49 4.56 1uiuB1 SER 1124 HB2 0.07 0.01 0.01 -0.04 3.95 4.00 1uiuB1 SER 1124 HB3 0.03 0.05 -0.26 -0.04 3.93 3.71 1uiuB1 ALA 1125 H 0.10 0.16 0.04 -0.55 8.40 8.15 1uiuB1 ALA 1125 HA 0.19 0.33 0.40 -0.75 4.34 4.51 1uiuB1 ALA 1125 HB3 0.13 0.04 0.16 -0.04 1.41 1.70 1uiuB1 TYR 1126 H 0.26 0.79 0.03 -0.55 8.29 8.82 1uiuB1 TYR 1126 HA 0.08 0.20 0.29 -0.75 4.56 4.38 1uiuB1 TYR 1126 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 1uiuB1 TYR 1126 HB3 -0.01 -0.02 0.17 -0.04 2.98 3.09 1uiuB1 TYR 1126 HD2 0.01 0.03 -0.09 -0.04 7.15 7.06 1uiuB1 TYR 1126 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 1uiuB1 TYR 1127 H 0.00 0.45 0.34 -0.55 8.29 8.52 1uiuB1 TYR 1127 HA 0.15 -0.01 0.19 -0.75 4.56 4.14 1uiuB1 TYR 1127 HB2 -0.14 -0.07 0.07 -0.04 3.06 2.88 1uiuB1 TYR 1127 HB3 -0.37 0.12 0.05 -0.04 2.98 2.73 1uiuB1 TYR 1127 HD2 -0.14 -0.02 -0.12 -0.04 7.15 6.83 1uiuB1 TYR 1127 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1uiuB1 PRO 1128 HA -0.57 0.09 0.55 -0.51 4.44 4.00 1uiuB1 PRO 1128 HB2 -0.78 -0.02 -0.03 -0.04 2.28 1.41 1uiuB1 PRO 1128 HB3 -1.52 0.03 0.08 -0.04 2.02 0.57 1uiuB1 PRO 1128 HG2 -0.87 0.03 -0.01 -0.04 2.03 1.14 1uiuB1 PRO 1128 HG3 -1.71 0.04 0.00 -0.04 2.03 0.32 1uiuB1 PRO 1128 HD2 -2.59 0.08 -0.26 -0.04 3.68 0.87 1uiuB1 PRO 1128 HD3 -1.12 0.23 0.11 -0.04 3.65 2.83 1uiuB1 PHE 1129 H -0.14 0.45 -0.61 -0.55 8.34 7.50 1uiuB1 PHE 1129 HA -0.05 -0.02 0.27 -0.75 4.62 4.07 1uiuB1 PHE 1129 HB2 -0.04 0.19 0.09 -0.04 3.15 3.35 1uiuB1 PHE 1129 HB3 -0.29 0.01 0.04 -0.04 3.06 2.78 1uiuB1 PHE 1129 HD2 -1.00 -0.01 -0.08 -0.04 7.28 6.14 1uiuB1 PHE 1129 HE2 -0.94 -0.01 -0.12 -0.04 7.38 6.26 1uiuB1 PHE 1129 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.09 1uiuB1 LEU 1130 H -0.27 0.23 -0.16 -0.55 8.37 7.62 1uiuB1 LEU 1130 HA -0.77 0.07 0.21 -0.75 4.35 3.11 1uiuB1 LEU 1130 HB2 -0.22 0.04 -0.01 -0.04 1.64 1.41 1uiuB1 LEU 1130 HB3 -0.40 0.00 -0.09 -0.04 1.64 1.12 1uiuB1 LEU 1130 HG -0.75 -0.04 -0.07 -0.04 1.64 0.75 1uiuB1 LEU 1130 HD13 -0.18 0.02 -0.08 -0.04 0.93 0.65 1uiuB1 LEU 1130 HD23 -1.10 0.00 -0.16 -0.04 0.89 -0.41 1uiuB1 GLN 1131 H -0.17 0.11 -0.27 -0.55 8.47 7.60 1uiuB1 GLN 1131 HA -0.03 0.05 0.28 -0.75 4.36 3.90 1uiuB1 GLN 1131 HB2 -0.20 0.03 0.07 -0.04 2.15 2.01 1uiuB1 GLN 1131 HB3 -0.15 0.06 -0.05 -0.04 2.02 1.84 1uiuB1 GLN 1131 HG2 0.21 0.01 -0.04 -0.04 2.40 2.54 1uiuB1 GLN 1131 HG3 0.09 -0.09 -0.07 -0.04 2.39 2.28 1uiuB1 GLN 1131 HE21 0.26 -0.04 0.06 -0.04 6.97 7.20 1uiuB1 GLN 1131 HE22 0.22 0.06 0.08 -0.04 7.69 8.00 1uiuB1 GLU 1132 H -0.13 0.43 -0.30 -0.55 8.60 8.05 1uiuB1 GLU 1132 HA -0.02 0.09 0.49 -0.75 4.29 4.09 1uiuB1 GLU 1132 HB2 0.07 0.11 0.05 -0.04 2.09 2.28 1uiuB1 GLU 1132 HB3 0.13 -0.06 -0.05 -0.04 1.99 1.97 1uiuB1 GLU 1132 HG2 0.14 0.01 -0.02 -0.04 2.34 2.43 1uiuB1 GLU 1132 HG3 0.11 0.06 -0.06 -0.04 2.34 2.41 1uiuB1 LEU 1133 H -0.22 0.47 -0.04 -0.55 8.37 8.04 1uiuB1 LEU 1133 HA -0.03 0.02 0.57 -0.75 4.35 4.15 1uiuB1 LEU 1133 HB2 -0.49 0.10 0.16 -0.04 1.64 1.37 1uiuB1 LEU 1133 HB3 -0.27 -0.07 -0.05 -0.04 1.64 1.21 1uiuB1 LEU 1133 HG -0.40 0.00 0.01 -0.04 1.64 1.21 1uiuB1 LEU 1133 HD13 -0.96 -0.03 -0.11 -0.04 0.93 -0.21 1uiuB1 LEU 1133 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 1uiuB1 ALA 1134 H -0.10 0.22 -0.66 -0.55 8.40 7.31 1uiuB1 ALA 1134 HA -0.04 0.17 0.52 -0.75 4.34 4.24 1uiuB1 ALA 1134 HB3 -0.01 -0.07 0.01 -0.04 1.41 1.30 1uiuB1 LEU 1135 H 0.00 0.25 -0.67 -0.55 8.37 7.41 1uiuB1 LEU 1135 HA -0.03 0.01 0.26 -0.75 4.35 3.83 1uiuB1 LEU 1135 HB2 0.10 0.16 0.04 -0.04 1.64 1.90 1uiuB1 LEU 1135 HB3 0.14 -0.04 0.09 -0.04 1.64 1.79 1uiuB1 LEU 1135 HG -0.08 0.06 0.14 -0.04 1.64 1.72 1uiuB1 LEU 1135 HD13 0.14 -0.03 0.04 -0.04 0.93 1.04 1uiuB1 LEU 1135 HD23 -0.36 -0.03 -0.02 -0.04 0.89 0.44 1uiuB1 PRO 1136 HA 0.02 0.13 0.41 -0.51 4.44 4.48 1uiuB1 PRO 1136 HB2 0.06 -0.03 -0.03 -0.04 2.28 2.24 1uiuB1 PRO 1136 HB3 0.03 0.07 -0.01 -0.04 2.02 2.06 1uiuB1 PRO 1136 HG2 0.10 -0.09 -0.02 -0.04 2.03 1.98 1uiuB1 PRO 1136 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 1uiuB1 PRO 1136 HD2 0.14 0.06 0.17 -0.04 3.68 4.01 1uiuB1 PRO 1136 HD3 0.03 0.13 0.14 -0.04 3.65 3.91 1uiuB1 ARG 1137 H 0.07 0.21 -0.36 -0.55 8.46 7.83 1uiuB1 ARG 1137 HA -0.11 0.12 0.39 -0.75 4.34 3.99 1uiuB1 ARG 1137 HB2 -0.21 0.06 -0.09 -0.04 1.90 1.62 1uiuB1 ARG 1137 HB3 -0.12 0.15 -0.26 -0.04 1.80 1.53 1uiuB1 ARG 1137 HG2 0.00 -0.10 -0.34 -0.04 1.67 1.18 1uiuB1 ARG 1137 HG3 0.11 -0.05 -0.18 -0.04 1.67 1.51 1uiuB1 ARG 1137 HD2 0.05 -0.11 -0.18 -0.04 3.22 2.94 1uiuB1 ARG 1137 HD3 -0.61 0.09 -0.30 -0.04 3.22 2.37 1uiuB1 PRO 1138 HA -0.21 0.33 0.41 -0.51 4.44 4.45 1uiuB1 PRO 1138 HB2 -0.52 -0.01 0.11 -0.04 2.28 1.82 1uiuB1 PRO 1138 HB3 -0.11 0.12 0.08 -0.04 2.02 2.07 1uiuB1 PRO 1138 HG2 -1.56 -0.01 -0.07 -0.04 2.03 0.35 1uiuB1 PRO 1138 HG3 -0.26 0.02 0.04 -0.04 2.03 1.79 1uiuB1 PRO 1138 HD2 -0.76 0.04 0.17 -0.04 3.68 3.08 1uiuB1 PRO 1138 HD3 -0.01 0.09 0.29 -0.04 3.65 3.98 1uiuB1 PHE 1139 H -0.27 0.21 -0.23 -0.55 8.34 7.49 1uiuB1 PHE 1139 HA -0.56 0.12 0.55 -0.75 4.62 3.98 1uiuB1 PHE 1139 HB2 -0.17 0.13 0.16 -0.04 3.15 3.22 1uiuB1 PHE 1139 HB3 -0.37 -0.07 0.11 -0.04 3.06 2.69 1uiuB1 PHE 1139 HD2 -0.14 0.11 -0.11 -0.04 7.28 7.10 1uiuB1 PHE 1139 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.18 1uiuB1 PHE 1139 HZ -0.07 -0.06 -0.17 -0.04 7.32 6.98 1uiuB1 ARG 1140 H -0.30 0.43 -0.48 -0.55 8.46 7.55 1uiuB1 ARG 1140 HA -0.57 0.30 0.79 -0.75 4.34 4.11 1uiuB1 ARG 1140 HB2 -0.18 0.03 -0.14 -0.04 1.90 1.57 1uiuB1 ARG 1140 HB3 0.01 -0.16 -0.24 -0.04 1.80 1.37 1uiuB1 ARG 1140 HG2 -0.08 0.05 -0.61 -0.04 1.67 0.98 1uiuB1 ARG 1140 HG3 -0.07 0.06 -0.51 -0.04 1.67 1.10 1uiuB1 ARG 1140 HD2 0.06 0.08 -0.24 -0.04 3.22 3.09 1uiuB1 ARG 1140 HD3 0.10 -0.16 -0.74 -0.04 3.22 2.38 1uiuB1 PHE 1141 H 0.12 0.21 0.16 -0.55 8.34 8.27 1uiuB1 PHE 1141 HA 0.20 0.13 0.54 -0.75 4.62 4.73 1uiuB1 PHE 1141 HB2 0.16 -0.05 0.08 -0.04 3.15 3.30 1uiuB1 PHE 1141 HB3 0.48 0.02 -0.11 -0.04 3.06 3.41 1uiuB1 PHE 1141 HD2 0.10 0.09 -0.02 -0.04 7.28 7.40 1uiuB1 PHE 1141 HE2 -0.06 -0.04 -0.09 -0.04 7.38 7.14 1uiuB1 PHE 1141 HZ 0.03 -0.06 -0.07 -0.04 7.32 7.18 1uiuB1 ILE 1142 H 0.17 0.18 0.20 -0.55 8.25 8.26 1uiuB1 ILE 1142 HA 0.44 0.38 0.88 -0.75 4.18 5.13 1uiuB1 ILE 1142 HB -0.12 0.02 0.04 -0.04 1.89 1.79 1uiuB1 ILE 1142 HG12 0.16 0.10 -0.06 -0.04 1.49 1.65 1uiuB1 ILE 1142 HG13 0.21 0.13 0.23 -0.04 1.21 1.74 1uiuB1 ILE 1142 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1uiuB1 ILE 1142 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 1uiuB1 ALA 1143 H -0.11 0.43 0.21 -0.55 8.40 8.38 1uiuB1 ALA 1143 HA -1.15 0.08 0.50 -0.75 4.34 3.02 1uiuB1 ALA 1143 HB3 -0.90 -0.01 0.11 -0.04 1.41 0.58 1uiuB1 PRO 1144 HA -1.25 0.11 0.25 -0.51 4.44 3.04 1uiuB1 PRO 1144 HB2 -0.36 0.08 -0.04 -0.04 2.28 1.91 1uiuB1 PRO 1144 HB3 -0.39 0.03 0.11 -0.04 2.02 1.74 1uiuB1 PRO 1144 HG2 -0.20 -0.03 0.11 -0.04 2.03 1.87 1uiuB1 PRO 1144 HG3 -0.12 0.00 0.09 -0.04 2.03 1.96 1uiuB1 PRO 1144 HD2 -0.42 0.10 0.24 -0.04 3.68 3.56 1uiuB1 PRO 1144 HD3 -0.08 0.14 0.26 -0.04 3.65 3.93 1uiuB1 SER 1145 H -0.24 0.07 -0.17 -0.55 8.46 7.57 1uiuB1 SER 1145 HA -0.14 0.08 0.41 -0.75 4.49 4.08 1uiuB1 SER 1145 HB2 -0.07 0.05 0.01 -0.04 3.95 3.89 1uiuB1 SER 1145 HB3 -0.11 -0.02 0.09 -0.04 3.93 3.85 1uiuB1 GLN 1146 H -0.05 0.42 -0.40 -0.55 8.47 7.90 1uiuB1 GLN 1146 HA 0.03 0.09 0.37 -0.75 4.36 4.09 1uiuB1 GLN 1146 HB2 0.09 0.07 0.09 -0.04 2.15 2.36 1uiuB1 GLN 1146 HB3 0.04 -0.16 0.21 -0.04 2.02 2.08 1uiuB1 GLN 1146 HG2 -0.06 -0.08 0.06 -0.04 2.40 2.27 1uiuB1 GLN 1146 HG3 0.01 0.08 0.18 -0.04 2.39 2.62 1uiuB1 GLN 1146 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1uiuB1 GLN 1146 HE22 -0.05 -0.05 -0.00 -0.04 7.69 7.54 1uiuB1 PHE 1147 H 0.25 0.47 -0.46 -0.55 8.34 8.05 1uiuB1 PHE 1147 HA -0.02 -0.04 0.41 -0.75 4.62 4.22 1uiuB1 PHE 1147 HB2 -0.07 0.19 -0.13 -0.04 3.15 3.11 1uiuB1 PHE 1147 HB3 -0.01 -0.18 -0.49 -0.04 3.06 2.34 1uiuB1 PHE 1147 HD2 0.01 0.03 -0.36 -0.04 7.28 6.92 1uiuB1 PHE 1147 HE2 0.07 0.10 -0.23 -0.04 7.38 7.28 1uiuB1 PHE 1147 HZ 0.14 -0.04 -0.29 -0.04 7.32 7.09 1uiuB1 LYS 1148 H 0.03 0.27 0.26 -0.55 8.42 8.43 1uiuB1 LYS 1148 HA 0.04 0.02 0.27 -0.75 4.32 3.89 1uiuB1 LYS 1148 HB2 0.00 0.36 0.13 -0.04 1.87 2.32 1uiuB1 LYS 1148 HB3 0.03 -0.16 0.14 -0.04 1.79 1.75 1uiuB1 LYS 1148 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.36 1uiuB1 LYS 1148 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 1uiuB1 LYS 1148 HD2 0.00 -0.04 -0.31 -0.04 1.69 1.30 1uiuB1 LYS 1148 HD3 -0.00 0.04 -0.09 -0.04 1.68 1.59 1uiuB1 LYS 1148 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.85 1uiuB1 LYS 1148 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 1uiuB1 ASN 1149 H 0.09 0.06 0.02 -0.55 8.53 8.15 1uiuB1 ASN 1149 HA 0.10 0.26 0.88 -0.75 4.76 5.24 1uiuB1 ASN 1149 HB2 0.09 -0.03 0.16 -0.04 2.88 3.07 1uiuB1 ASN 1149 HB3 0.16 -0.14 0.17 -0.04 2.79 2.94 1uiuB1 ASN 1149 HD21 0.07 -0.01 0.01 -0.04 7.03 7.06 1uiuB1 ASN 1149 HD22 0.14 -0.01 -0.01 -0.04 7.74 7.82 1uiuB1 HIS 1150 H 0.24 0.08 0.15 -0.55 8.41 8.33 1uiuB1 HIS 1150 HA 0.16 0.27 0.50 -0.75 4.63 4.80 1uiuB1 HIS 1150 HB2 0.08 -0.05 0.07 -0.04 3.26 3.32 1uiuB1 HIS 1150 HB3 0.10 0.00 0.17 -0.04 3.20 3.43 1uiuB1 HIS 1150 HD2 0.04 -0.08 -0.43 -0.04 6.97 6.45 1uiuB1 HIS 1150 HE1 0.01 -0.04 0.00 -0.04 7.75 7.68 1uiuB1 GLU 1151 H 0.17 -0.03 0.12 -0.55 8.60 8.31 1uiuB1 GLU 1151 HA 0.08 0.25 0.84 -0.75 4.29 4.71 1uiuB1 GLU 1151 HB2 0.09 -0.05 -0.01 -0.04 2.09 2.08 1uiuB1 GLU 1151 HB3 0.03 -0.07 -0.00 -0.04 1.99 1.91 1uiuB1 GLU 1151 HG2 0.04 0.03 0.03 -0.04 2.34 2.40 1uiuB1 GLU 1151 HG3 0.04 0.03 0.14 -0.04 2.34 2.51 1uiuB1 THR 1152 H -0.18 0.23 0.14 -0.55 8.28 7.92 1uiuB1 THR 1152 HA -0.16 0.28 0.83 -0.75 4.39 4.59 1uiuB1 THR 1152 HB -0.25 -0.01 0.02 -0.04 4.32 4.04 1uiuB1 THR 1152 HG23 -1.03 0.01 -0.15 -0.04 1.22 0.02 1uiuB1 MET 1153 H -0.03 0.00 -0.04 -0.55 8.47 7.85 1uiuB1 MET 1153 HA 0.00 0.11 0.27 -0.75 4.52 4.15 1uiuB1 MET 1153 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 1uiuB1 MET 1153 HB3 0.01 0.03 -0.03 -0.04 2.03 2.01 1uiuB1 MET 1153 HG2 0.03 0.11 -0.01 -0.04 2.63 2.72 1uiuB1 MET 1153 HG3 0.02 -0.08 0.03 -0.04 2.56 2.48 1uiuB1 MET 1153 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.05 1uiuB1 ASN 1154 H -0.02 0.08 -0.51 -0.55 8.53 7.53 1uiuB1 ASN 1154 HA -0.02 0.10 0.68 -0.75 4.76 4.77 1uiuB1 ASN 1154 HB2 -0.01 0.00 0.05 -0.04 2.88 2.89 1uiuB1 ASN 1154 HB3 -0.01 0.04 0.06 -0.04 2.79 2.85 1uiuB1 ASN 1154 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.94 1uiuB1 ASN 1154 HD22 0.00 0.08 0.08 -0.04 7.74 7.86 1uiuB1 GLY 1155 H -0.04 0.11 -0.02 -0.55 8.43 7.93 1uiuB1 GLY 1155 HA2 -0.04 -0.05 0.36 -0.51 4.01 3.77 1uiuB1 GLY 1155 HA3 -0.02 0.10 0.37 -0.51 4.01 3.95 1uiuB1 ILE 1156 H -0.03 0.18 0.14 -0.55 8.25 7.99 1uiuB1 ILE 1156 HA -0.01 0.13 0.77 -0.75 4.18 4.31 1uiuB1 ILE 1156 HB 0.00 0.25 0.05 -0.04 1.89 2.15 1uiuB1 ILE 1156 HG12 -0.00 0.12 -0.64 -0.04 1.49 0.92 1uiuB1 ILE 1156 HG13 0.01 0.01 -0.31 -0.04 1.21 0.88 1uiuB1 ILE 1156 HG23 -0.14 -0.05 -0.17 -0.04 0.93 0.52 1uiuB1 ILE 1156 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.55 1uiuB1 LYS 1157 H 0.03 0.58 0.10 -0.55 8.42 8.57 1uiuB1 LYS 1157 HA 0.00 0.05 0.53 -0.75 4.32 4.15 1uiuB1 LYS 1157 HB2 0.02 0.16 0.13 -0.04 1.87 2.14 1uiuB1 LYS 1157 HB3 0.01 -0.31 0.25 -0.04 1.79 1.70 1uiuB1 LYS 1157 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1uiuB1 LYS 1157 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 1uiuB1 LYS 1157 HD2 0.00 -0.04 0.02 -0.04 1.69 1.62 1uiuB1 LYS 1157 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1uiuB1 LYS 1157 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1uiuB1 LYS 1157 HE3 0.00 0.08 0.02 -0.04 2.99 3.05 1uiuB1 ALA 1158 H 0.01 0.10 0.13 -0.55 8.40 8.09 1uiuB1 ALA 1158 HA 0.00 0.27 0.88 -0.75 4.34 4.74 1uiuB1 ALA 1158 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1uiuB1 PRO 1159 HA 0.14 0.05 0.39 -0.51 4.44 4.51 1uiuB1 PRO 1159 HB2 0.01 -0.07 0.22 -0.04 2.28 2.40 1uiuB1 PRO 1159 HB3 0.06 0.26 0.19 -0.04 2.02 2.49 1uiuB1 PRO 1159 HG2 -0.04 -0.03 0.12 -0.04 2.03 2.04 1uiuB1 PRO 1159 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 1uiuB1 PRO 1159 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1uiuB1 PRO 1159 HD3 -0.01 0.24 0.16 -0.04 3.65 4.01 1uiuB1 ILE 1160 H 0.14 0.33 0.38 -0.55 8.25 8.56 1uiuB1 ILE 1160 HA 0.08 0.16 0.80 -0.75 4.18 4.47 1uiuB1 ILE 1160 HB 0.05 -0.05 0.25 -0.04 1.89 2.10 1uiuB1 ILE 1160 HG12 0.04 0.06 -0.29 -0.04 1.49 1.25 1uiuB1 ILE 1160 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.11 1uiuB1 ILE 1160 HG23 0.14 -0.01 0.01 -0.04 0.93 1.04 1uiuB1 ILE 1160 HD13 0.04 0.04 -0.16 -0.04 0.88 0.76 1uiuB1 GLY 1161 H 0.04 0.23 0.27 -0.55 8.43 8.43 1uiuB1 GLY 1161 HA2 0.56 0.28 1.03 -0.51 4.01 5.37 1uiuB1 GLY 1161 HA3 0.10 0.24 0.37 -0.51 4.01 4.21 1uiuB1 THR 1162 H 0.27 0.17 0.29 -0.55 8.28 8.46 1uiuB1 THR 1162 HA 0.19 0.13 0.89 -0.75 4.39 4.84 1uiuB1 THR 1162 HB 0.03 0.04 0.10 -0.04 4.32 4.46 1uiuB1 THR 1162 HG23 -0.56 -0.02 -0.13 -0.04 1.22 0.47 1uiuB1 GLY 1163 H 0.16 0.34 0.03 -0.55 8.43 8.41 1uiuB1 GLY 1163 HA2 0.27 0.01 0.32 -0.51 4.01 4.10 1uiuB1 GLY 1163 HA3 0.10 0.22 0.18 -0.51 4.01 4.01 1uiuB1 PRO 1164 HA -0.80 0.10 0.43 -0.51 4.44 3.66 1uiuB1 PRO 1164 HB2 -1.24 0.00 0.15 -0.04 2.28 1.15 1uiuB1 PRO 1164 HB3 -1.93 0.06 0.13 -0.04 2.02 0.24 1uiuB1 PRO 1164 HG2 -0.53 -0.01 0.03 -0.04 2.03 1.48 1uiuB1 PRO 1164 HG3 -0.47 -0.00 0.07 -0.04 2.03 1.59 1uiuB1 PRO 1164 HD2 -0.06 0.36 0.21 -0.04 3.68 4.14 1uiuB1 PRO 1164 HD3 -0.31 0.05 0.18 -0.04 3.65 3.54 1uiuB1 TRP 1165 H -0.06 0.37 -0.47 -0.55 7.97 7.27 1uiuB1 TRP 1165 HA 0.02 0.14 0.74 -0.75 4.62 4.77 1uiuB1 TRP 1165 HB2 -0.03 0.00 -0.19 -0.04 3.23 2.97 1uiuB1 TRP 1165 HB3 0.15 -0.08 -0.19 -0.04 3.23 3.07 1uiuB1 TRP 1165 HD1 -0.08 0.12 0.01 -0.04 7.22 7.24 1uiuB1 TRP 1165 HE1 -0.01 -0.14 -0.05 -0.04 10.20 9.96 1uiuB1 TRP 1165 HE3 0.02 -0.03 -0.41 -0.04 7.59 7.13 1uiuB1 TRP 1165 HZ2 0.01 -0.05 -0.39 -0.04 7.44 6.97 1uiuB1 TRP 1165 HZ3 -0.05 -0.04 -0.43 -0.04 7.13 6.57 1uiuB1 TRP 1165 HH2 -0.04 0.01 -0.24 -0.04 7.19 6.88 1uiuB1 ILE 1166 H 0.30 0.87 0.15 -0.55 8.25 9.02 1uiuB1 ILE 1166 HA 0.10 0.13 0.94 -0.75 4.18 4.60 1uiuB1 ILE 1166 HB 0.05 -0.02 0.02 -0.04 1.89 1.90 1uiuB1 ILE 1166 HG12 0.05 0.07 -0.22 -0.04 1.49 1.35 1uiuB1 ILE 1166 HG13 0.04 0.07 -0.37 -0.04 1.21 0.91 1uiuB1 ILE 1166 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 1uiuB1 ILE 1166 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 1uiuB1 LEU 1167 H -0.11 0.20 0.11 -0.55 8.37 8.02 1uiuB1 LEU 1167 HA -0.79 0.11 0.75 -0.75 4.35 3.66 1uiuB1 LEU 1167 HB2 -0.35 0.02 0.14 -0.04 1.64 1.41 1uiuB1 LEU 1167 HB3 -0.21 0.04 0.11 -0.04 1.64 1.54 1uiuB1 LEU 1167 HG -0.41 -0.02 -0.02 -0.04 1.64 1.15 1uiuB1 LEU 1167 HD13 -0.16 0.00 -0.13 -0.04 0.93 0.60 1uiuB1 LEU 1167 HD23 -0.59 -0.05 0.06 -0.04 0.89 0.27 1uiuB1 GLN 1168 H -0.25 0.39 0.40 -0.55 8.47 8.47 1uiuB1 GLN 1168 HA -0.07 0.17 0.75 -0.75 4.36 4.46 1uiuB1 GLN 1168 HB2 -0.03 0.06 0.04 -0.04 2.15 2.18 1uiuB1 GLN 1168 HB3 -0.04 -0.06 -0.00 -0.04 2.02 1.88 1uiuB1 GLN 1168 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.38 1uiuB1 GLN 1168 HG3 -0.00 0.04 0.00 -0.04 2.39 2.39 1uiuB1 GLN 1168 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1uiuB1 GLN 1168 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1uiuB1 GLU 1169 H -0.16 0.22 0.28 -0.55 8.60 8.39 1uiuB1 GLU 1169 HA -0.10 0.17 0.74 -0.75 4.29 4.34 1uiuB1 GLU 1169 HB2 -0.05 0.01 -0.26 -0.04 2.09 1.76 1uiuB1 GLU 1169 HB3 -0.12 -0.07 -0.06 -0.04 1.99 1.70 1uiuB1 GLU 1169 HG2 -0.13 -0.01 -0.02 -0.04 2.34 2.14 1uiuB1 GLU 1169 HG3 -0.06 0.09 0.04 -0.04 2.34 2.37 1uiuB1 SER 1170 H -0.13 0.29 0.16 -0.55 8.46 8.23 1uiuB1 SER 1170 HA -0.17 0.17 1.00 -0.75 4.49 4.74 1uiuB1 SER 1170 HB2 -0.12 0.04 -0.10 -0.04 3.95 3.73 1uiuB1 SER 1170 HB3 -0.09 0.00 0.07 -0.04 3.93 3.88 1uiuB1 LYS 1171 H -0.21 0.66 0.32 -0.55 8.42 8.63 1uiuB1 LYS 1171 HA -0.09 0.10 0.75 -0.75 4.32 4.33 1uiuB1 LYS 1171 HB2 -0.35 -0.01 -0.04 -0.04 1.87 1.43 1uiuB1 LYS 1171 HB3 -0.14 -0.04 0.07 -0.04 1.79 1.63 1uiuB1 LYS 1171 HG2 -0.04 -0.00 0.10 -0.04 1.46 1.47 1uiuB1 LYS 1171 HG3 -0.08 0.07 0.13 -0.04 1.46 1.55 1uiuB1 LYS 1171 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 1uiuB1 LYS 1171 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1uiuB1 LYS 1171 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1uiuB1 LYS 1171 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1uiuB1 LEU 1172 H -0.03 0.16 0.13 -0.55 8.37 8.09 1uiuB1 LEU 1172 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1uiuB1 LEU 1172 HB2 -0.01 0.02 0.16 -0.04 1.64 1.78 1uiuB1 LEU 1172 HB3 0.01 0.06 -0.01 -0.04 1.64 1.65 1uiuB1 LEU 1172 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1uiuB1 LEU 1172 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1uiuB1 LEU 1172 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 1uiuB1 ASN 1173 H 0.03 0.07 0.19 -0.55 8.53 8.29 1uiuB1 ASN 1173 HA 0.05 0.02 0.36 -0.75 4.76 4.44 1uiuB1 ASN 1173 HB2 0.03 0.10 -0.16 -0.04 2.88 2.81 1uiuB1 ASN 1173 HB3 0.04 0.05 0.21 -0.04 2.79 3.04 1uiuB1 ASN 1173 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 1uiuB1 ASN 1173 HD22 0.02 -0.08 -0.18 -0.04 7.74 7.46 1uiuB1 GLN 1174 H 0.07 0.14 -0.65 -0.55 8.47 7.48 1uiuB1 GLN 1174 HA 0.15 0.20 0.88 -0.75 4.36 4.83 1uiuB1 GLN 1174 HB2 0.08 0.01 -0.04 -0.04 2.15 2.16 1uiuB1 GLN 1174 HB3 0.40 -0.03 -0.01 -0.04 2.02 2.33 1uiuB1 GLN 1174 HG2 0.12 -0.00 -0.04 -0.04 2.40 2.43 1uiuB1 GLN 1174 HG3 0.08 0.07 -0.20 -0.04 2.39 2.29 1uiuB1 GLN 1174 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 1uiuB1 GLN 1174 HE22 0.04 0.06 -0.02 -0.04 7.69 7.73 1uiuB1 TYR 1175 H 0.01 0.39 0.28 -0.55 8.29 8.42 1uiuB1 TYR 1175 HA 0.11 0.10 0.61 -0.75 4.56 4.63 1uiuB1 TYR 1175 HB2 0.09 0.04 -0.02 -0.04 3.06 3.13 1uiuB1 TYR 1175 HB3 0.07 0.14 -0.05 -0.04 2.98 3.09 1uiuB1 TYR 1175 HD2 0.04 -0.04 -0.32 -0.04 7.15 6.79 1uiuB1 TYR 1175 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1uiuB1 ASP 1176 H 0.30 0.59 0.36 -0.55 8.40 9.10 1uiuB1 ASP 1176 HA -0.08 0.23 0.72 -0.75 4.63 4.75 1uiuB1 ASP 1176 HB2 0.19 -0.01 0.13 -0.04 2.71 2.98 1uiuB1 ASP 1176 HB3 -0.05 0.11 0.22 -0.04 2.70 2.94 1uiuB1 VAL 1177 H -0.08 0.55 0.39 -0.55 8.24 8.55 1uiuB1 VAL 1177 HA 0.19 0.28 1.18 -0.75 4.13 5.02 1uiuB1 VAL 1177 HB 0.01 -0.10 0.05 -0.04 2.12 2.03 1uiuB1 VAL 1177 HG13 0.10 0.02 -0.06 -0.04 0.97 0.99 1uiuB1 VAL 1177 HG23 0.16 0.02 -0.18 -0.04 0.95 0.91 1uiuB1 PHE 1178 H 0.20 0.52 0.30 -0.55 8.34 8.81 1uiuB1 PHE 1178 HA 0.08 0.21 1.03 -0.75 4.62 5.18 1uiuB1 PHE 1178 HB2 0.03 0.12 0.11 -0.04 3.15 3.37 1uiuB1 PHE 1178 HB3 0.02 0.02 -0.10 -0.04 3.06 2.95 1uiuB1 PHE 1178 HD2 0.18 0.00 -0.34 -0.04 7.28 7.08 1uiuB1 PHE 1178 HE2 -0.20 -0.01 -0.17 -0.04 7.38 6.96 1uiuB1 PHE 1178 HZ -0.25 -0.02 -0.10 -0.04 7.32 6.91 1uiuB1 VAL 1179 H 0.15 0.69 0.34 -0.55 8.24 8.87 1uiuB1 VAL 1179 HA 0.20 0.29 1.06 -0.75 4.13 4.93 1uiuB1 VAL 1179 HB 0.07 0.01 0.15 -0.04 2.12 2.31 1uiuB1 VAL 1179 HG13 0.05 0.08 0.03 -0.04 0.97 1.10 1uiuB1 VAL 1179 HG23 0.06 -0.05 -0.06 -0.04 0.95 0.86 1uiuB1 ARG 1180 H 0.20 0.58 0.31 -0.55 8.46 8.99 1uiuB1 ARG 1180 HA -0.37 0.19 0.60 -0.75 4.34 4.01 1uiuB1 ARG 1180 HB2 -0.12 0.08 0.25 -0.04 1.90 2.07 1uiuB1 ARG 1180 HB3 -0.08 -0.13 0.12 -0.04 1.80 1.67 1uiuB1 ARG 1180 HG2 -0.28 -0.02 -0.20 -0.04 1.67 1.12 1uiuB1 ARG 1180 HG3 -0.76 0.07 0.19 -0.04 1.67 1.13 1uiuB1 ARG 1180 HD2 -0.21 -0.09 0.05 -0.04 3.22 2.93 1uiuB1 ARG 1180 HD3 -0.24 0.36 0.16 -0.04 3.22 3.45 1uiuB1 ASN 1181 H -0.35 0.66 0.07 -0.55 8.53 8.37 1uiuB1 ASN 1181 HA -0.02 0.03 0.75 -0.75 4.76 4.77 1uiuB1 ASN 1181 HB2 -0.03 0.05 -0.18 -0.04 2.88 2.67 1uiuB1 ASN 1181 HB3 -0.12 -0.00 0.08 -0.04 2.79 2.70 1uiuB1 ASN 1181 HD21 0.15 0.20 -0.50 -0.04 7.03 6.83 1uiuB1 ASN 1181 HD22 0.21 0.08 -0.33 -0.04 7.74 7.66 1uiuB1 GLU 1182 H -0.01 0.18 0.07 -0.55 8.60 8.30 1uiuB1 GLU 1182 HA -0.03 0.18 0.54 -0.75 4.29 4.22 1uiuB1 GLU 1182 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1uiuB1 GLU 1182 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1uiuB1 GLU 1182 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1uiuB1 GLU 1182 HG3 -0.03 0.07 -0.02 -0.04 2.34 2.32 1uiuB1 ASN 1183 H 0.03 0.04 -0.23 -0.55 8.53 7.83 1uiuB1 ASN 1183 HA 0.03 0.20 0.73 -0.75 4.76 4.97 1uiuB1 ASN 1183 HB2 0.06 0.04 0.08 -0.04 2.88 3.02 1uiuB1 ASN 1183 HB3 0.05 0.01 0.11 -0.04 2.79 2.92 1uiuB1 ASN 1183 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 1uiuB1 ASN 1183 HD22 0.05 0.08 -0.04 -0.04 7.74 7.78 1uiuB1 TYR 1184 H 0.08 0.28 -0.56 -0.55 8.29 7.54 1uiuB1 TYR 1184 HA 0.01 0.16 0.70 -0.75 4.56 4.67 1uiuB1 TYR 1184 HB2 -0.14 -0.01 -0.08 -0.04 3.06 2.80 1uiuB1 TYR 1184 HB3 -0.20 0.14 0.06 -0.04 2.98 2.94 1uiuB1 TYR 1184 HD2 -0.19 0.27 -0.18 -0.04 7.15 7.00 1uiuB1 TYR 1184 HE2 -0.22 0.06 -0.05 -0.04 6.85 6.60 1uiuB1 TRP 1185 H -0.29 0.15 0.16 -0.55 7.97 7.44 1uiuB1 TRP 1185 HA -0.25 0.09 0.32 -0.75 4.62 4.03 1uiuB1 TRP 1185 HB2 -0.29 -0.00 0.03 -0.04 3.23 2.93 1uiuB1 TRP 1185 HB3 -0.27 -0.06 0.22 -0.04 3.23 3.07 1uiuB1 TRP 1185 HD1 -0.35 0.16 0.15 -0.04 7.22 7.14 1uiuB1 TRP 1185 HE1 -0.16 0.04 -0.05 -0.04 10.20 9.99 1uiuB1 TRP 1185 HE3 -0.37 -0.00 -0.32 -0.04 7.59 6.86 1uiuB1 TRP 1185 HZ2 -1.61 -0.01 -0.15 -0.04 7.44 5.63 1uiuB1 TRP 1185 HZ3 -0.46 -0.02 -0.10 -0.04 7.13 6.50 1uiuB1 TRP 1185 HH2 -1.52 0.02 -0.14 -0.04 7.19 5.52 1uiuB1 GLY 1186 H -2.59 0.03 -0.20 -0.55 8.43 5.13 1uiuB1 GLY 1186 HA2 -0.74 0.09 0.62 -0.51 4.01 3.47 1uiuB1 GLY 1186 HA3 -1.48 -0.03 0.30 -0.51 4.01 2.28 1uiuB1 GLU 1187 H -0.26 0.02 0.10 -0.55 8.60 7.92 1uiuB1 GLU 1187 HA -0.09 0.04 0.38 -0.75 4.29 3.87 1uiuB1 GLU 1187 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1uiuB1 GLU 1187 HB3 -0.02 0.12 -0.00 -0.04 1.99 2.05 1uiuB1 GLU 1187 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1uiuB1 GLU 1187 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25 1uiuB1 LYS 1188 H -0.04 0.03 0.16 -0.55 8.42 8.01 1uiuB1 LYS 1188 HA -0.08 0.24 0.69 -0.75 4.32 4.41 1uiuB1 LYS 1188 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.83 1uiuB1 LYS 1188 HB3 -0.04 -0.06 -0.00 -0.04 1.79 1.65 1uiuB1 LYS 1188 HG2 -0.05 -0.09 0.01 -0.04 1.46 1.30 1uiuB1 LYS 1188 HG3 -0.08 0.09 -0.02 -0.04 1.46 1.41 1uiuB1 LYS 1188 HD2 -0.13 0.01 0.05 -0.04 1.69 1.57 1uiuB1 LYS 1188 HD3 -0.09 0.07 0.10 -0.04 1.68 1.71 1uiuB1 LYS 1188 HE2 -0.03 -0.08 0.06 -0.04 2.99 2.89 1uiuB1 LYS 1188 HE3 -0.00 0.03 0.07 -0.04 2.99 3.05 1uiuB1 PRO 1189 HA 0.00 0.15 0.79 -0.51 4.44 4.88 1uiuB1 PRO 1189 HB2 0.07 -0.03 0.00 -0.04 2.28 2.28 1uiuB1 PRO 1189 HB3 0.01 -0.01 0.16 -0.04 2.02 2.13 1uiuB1 PRO 1189 HG2 -0.75 0.09 0.15 -0.04 2.03 1.48 1uiuB1 PRO 1189 HG3 -0.84 -0.02 0.12 -0.04 2.03 1.24 1uiuB1 PRO 1189 HD2 -0.27 0.08 0.26 -0.04 3.68 3.70 1uiuB1 PRO 1189 HD3 -0.31 0.22 0.30 -0.04 3.65 3.82 1uiuB1 ALA 1190 H 0.05 0.20 0.12 -0.55 8.40 8.23 1uiuB1 ALA 1190 HA 0.02 0.02 0.31 -0.75 4.34 3.94 1uiuB1 ALA 1190 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 1uiuB1 ILE 1191 H 0.17 0.01 -0.31 -0.55 8.25 7.57 1uiuB1 ILE 1191 HA 0.10 0.32 0.72 -0.75 4.18 4.57 1uiuB1 ILE 1191 HB 0.51 -0.07 -0.15 -0.04 1.89 2.14 1uiuB1 ILE 1191 HG12 0.23 -0.04 0.04 -0.04 1.49 1.68 1uiuB1 ILE 1191 HG13 0.20 -0.04 -0.02 -0.04 1.21 1.31 1uiuB1 ILE 1191 HG23 0.03 -0.04 0.06 -0.04 0.93 0.94 1uiuB1 ILE 1191 HD13 0.08 0.01 -0.10 -0.04 0.88 0.83 1uiuB1 LYS 1192 H 0.10 0.21 0.20 -0.55 8.42 8.38 1uiuB1 LYS 1192 HA 0.10 0.23 0.98 -0.75 4.32 4.87 1uiuB1 LYS 1192 HB2 0.06 -0.05 0.00 -0.04 1.87 1.84 1uiuB1 LYS 1192 HB3 0.05 -0.07 0.07 -0.04 1.79 1.79 1uiuB1 LYS 1192 HG2 0.02 0.11 -0.20 -0.04 1.46 1.36 1uiuB1 LYS 1192 HG3 0.04 0.18 -0.05 -0.04 1.46 1.58 1uiuB1 LYS 1192 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.56 1uiuB1 LYS 1192 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1uiuB1 LYS 1192 HE2 0.02 0.21 -0.02 -0.04 2.99 3.16 1uiuB1 LYS 1192 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.85 1uiuB1 LYS 1193 H 0.09 0.14 0.22 -0.55 8.42 8.31 1uiuB1 LYS 1193 HA 0.13 0.35 1.13 -0.75 4.32 5.18 1uiuB1 LYS 1193 HB2 0.05 -0.01 -0.09 -0.04 1.87 1.78 1uiuB1 LYS 1193 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 1uiuB1 LYS 1193 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 1uiuB1 LYS 1193 HG3 0.07 0.05 -0.02 -0.04 1.46 1.51 1uiuB1 LYS 1193 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 1uiuB1 LYS 1193 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.61 1uiuB1 LYS 1193 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 1uiuB1 LYS 1193 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.89 1uiuB1 ILE 1194 H 0.04 0.85 0.36 -0.55 8.25 8.95 1uiuB1 ILE 1194 HA -0.29 0.40 1.18 -0.75 4.18 4.72 1uiuB1 ILE 1194 HB -0.53 -0.05 0.08 -0.04 1.89 1.34 1uiuB1 ILE 1194 HG12 -0.64 0.04 -0.06 -0.04 1.49 0.78 1uiuB1 ILE 1194 HG13 -0.48 -0.05 -0.39 -0.04 1.21 0.24 1uiuB1 ILE 1194 HG23 -1.32 -0.02 -0.18 -0.04 0.93 -0.63 1uiuB1 ILE 1194 HD13 -2.05 0.00 -0.13 -0.04 0.88 -1.34 1uiuB1 THR 1195 H -0.27 0.76 0.43 -0.55 8.28 8.66 1uiuB1 THR 1195 HA 0.06 0.16 1.01 -0.75 4.39 4.87 1uiuB1 THR 1195 HB -0.08 -0.05 0.20 -0.04 4.32 4.35 1uiuB1 THR 1195 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1uiuB1 PHE 1196 H 0.30 0.73 0.33 -0.55 8.34 9.15 1uiuB1 PHE 1196 HA 0.09 0.18 0.64 -0.75 4.62 4.77 1uiuB1 PHE 1196 HB2 0.18 -0.02 0.18 -0.04 3.15 3.45 1uiuB1 PHE 1196 HB3 0.19 -0.03 -0.08 -0.04 3.06 3.10 1uiuB1 PHE 1196 HD2 0.15 0.04 -0.25 -0.04 7.28 7.17 1uiuB1 PHE 1196 HE2 -0.43 0.04 -0.15 -0.04 7.38 6.80 1uiuB1 PHE 1196 HZ -0.17 0.03 -0.13 -0.04 7.32 7.00 1uiuB1 ASN 1197 H 0.13 0.58 0.23 -0.55 8.53 8.93 1uiuB1 ASN 1197 HA 0.20 0.12 0.74 -0.75 4.76 5.06 1uiuB1 ASN 1197 HB2 0.08 0.17 0.25 -0.04 2.88 3.34 1uiuB1 ASN 1197 HB3 0.09 -0.02 -0.06 -0.04 2.79 2.76 1uiuB1 ASN 1197 HD21 -0.04 -0.05 -0.03 -0.04 7.03 6.86 1uiuB1 ASN 1197 HD22 0.06 0.12 0.01 -0.04 7.74 7.89 1uiuB1 VAL 1198 H 0.20 0.37 0.03 -0.55 8.24 8.30 1uiuB1 VAL 1198 HA 0.19 0.08 0.22 -0.75 4.13 3.86 1uiuB1 VAL 1198 HB 0.12 0.12 -0.34 -0.04 2.12 1.98 1uiuB1 VAL 1198 HG13 0.09 -0.05 -0.18 -0.04 0.97 0.78 1uiuB1 VAL 1198 HG23 0.15 -0.03 -0.35 -0.04 0.95 0.69 1uiuB1 ILE 1199 H 0.12 0.60 0.27 -0.55 8.25 8.69 1uiuB1 ILE 1199 HA 0.05 0.17 0.90 -0.75 4.18 4.54 1uiuB1 ILE 1199 HB 0.05 0.01 0.10 -0.04 1.89 2.01 1uiuB1 ILE 1199 HG12 0.06 0.01 -0.21 -0.04 1.49 1.30 1uiuB1 ILE 1199 HG13 0.09 0.17 -0.27 -0.04 1.21 1.16 1uiuB1 ILE 1199 HG23 0.03 -0.04 -0.15 -0.04 0.93 0.72 1uiuB1 ILE 1199 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 1uiuB1 PRO 1200 HA -0.04 0.10 0.49 -0.51 4.44 4.48 1uiuB1 PRO 1200 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.19 1uiuB1 PRO 1200 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 1uiuB1 PRO 1200 HG2 0.00 -0.06 0.12 -0.04 2.03 2.05 1uiuB1 PRO 1200 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1uiuB1 PRO 1200 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 1uiuB1 PRO 1200 HD3 0.03 0.22 -0.04 -0.04 3.65 3.82 1uiuB1 ASP 1201 H -0.01 0.09 -0.26 -0.55 8.40 7.67 1uiuB1 ASP 1201 HA -0.04 0.20 0.54 -0.75 4.63 4.58 1uiuB1 ASP 1201 HB2 -0.01 0.05 0.07 -0.04 2.71 2.77 1uiuB1 ASP 1201 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.70 1uiuB1 PRO 1202 HA -0.05 0.25 0.29 -0.51 4.44 4.42 1uiuB1 PRO 1202 HB2 -0.06 -0.11 0.07 -0.04 2.28 2.14 1uiuB1 PRO 1202 HB3 -0.08 0.18 -0.01 -0.04 2.02 2.07 1uiuB1 PRO 1202 HG2 -0.07 -0.06 0.13 -0.04 2.03 1.99 1uiuB1 PRO 1202 HG3 -0.09 0.21 0.15 -0.04 2.03 2.27 1uiuB1 PRO 1202 HD2 -0.05 -0.01 0.23 -0.04 3.68 3.82 1uiuB1 PRO 1202 HD3 -0.06 0.35 0.39 -0.04 3.65 4.29 1uiuB1 THR 1203 H -0.04 0.12 -0.06 -0.55 8.28 7.76 1uiuB1 THR 1203 HA -0.03 0.05 0.47 -0.75 4.39 4.12 1uiuB1 THR 1203 HB -0.02 -0.03 0.10 -0.04 4.32 4.34 1uiuB1 THR 1203 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1uiuB1 THR 1204 H -0.01 0.13 -0.25 -0.55 8.28 7.60 1uiuB1 THR 1204 HA 0.02 0.00 0.33 -0.75 4.39 3.99 1uiuB1 THR 1204 HB 0.02 0.08 -0.03 -0.04 4.32 4.34 1uiuB1 THR 1204 HG23 0.01 -0.01 0.02 -0.04 1.22 1.21 1uiuB1 ARG 1205 H 0.01 0.43 -0.15 -0.55 8.46 8.20 1uiuB1 ARG 1205 HA 0.05 0.03 0.49 -0.75 4.34 4.15 1uiuB1 ARG 1205 HB2 -0.00 0.07 0.11 -0.04 1.90 2.03 1uiuB1 ARG 1205 HB3 0.03 0.02 -0.07 -0.04 1.80 1.74 1uiuB1 ARG 1205 HG2 0.06 -0.07 -0.02 -0.04 1.67 1.59 1uiuB1 ARG 1205 HG3 0.02 0.06 -0.07 -0.04 1.67 1.64 1uiuB1 ARG 1205 HD2 0.05 -0.06 -0.17 -0.04 3.22 3.00 1uiuB1 ARG 1205 HD3 0.01 0.03 -0.30 -0.04 3.22 2.91 1uiuB1 ALA 1206 H 0.03 0.52 -0.05 -0.55 8.40 8.36 1uiuB1 ALA 1206 HA 0.16 0.06 0.37 -0.75 4.34 4.18 1uiuB1 ALA 1206 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1uiuB1 VAL 1207 H 0.08 0.52 -0.04 -0.55 8.24 8.25 1uiuB1 VAL 1207 HA 0.14 0.01 0.44 -0.75 4.13 3.96 1uiuB1 VAL 1207 HB 0.05 0.09 0.14 -0.04 2.12 2.36 1uiuB1 VAL 1207 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 1uiuB1 VAL 1207 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 1uiuB1 ALA 1208 H 0.06 0.63 -0.13 -0.55 8.40 8.42 1uiuB1 ALA 1208 HA 0.02 -0.05 0.45 -0.75 4.34 4.00 1uiuB1 ALA 1208 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 1uiuB1 PHE 1209 H 0.18 0.41 -0.67 -0.55 8.34 7.70 1uiuB1 PHE 1209 HA -0.11 0.14 0.66 -0.75 4.62 4.56 1uiuB1 PHE 1209 HB2 -0.07 -0.03 -0.01 -0.04 3.15 3.00 1uiuB1 PHE 1209 HB3 -0.19 0.16 0.07 -0.04 3.06 3.06 1uiuB1 PHE 1209 HD2 -0.80 -0.06 -0.30 -0.04 7.28 6.09 1uiuB1 PHE 1209 HE2 -0.89 0.02 -0.33 -0.04 7.38 6.14 1uiuB1 PHE 1209 HZ -0.17 0.21 -0.56 -0.04 7.32 6.75 1uiuB1 GLU 1210 H 0.07 0.25 0.06 -0.55 8.60 8.44 1uiuB1 GLU 1210 HA -0.06 0.18 0.80 -0.75 4.29 4.46 1uiuB1 GLU 1210 HB2 0.10 -0.02 0.07 -0.04 2.09 2.20 1uiuB1 GLU 1210 HB3 0.15 -0.03 0.11 -0.04 1.99 2.18 1uiuB1 GLU 1210 HG2 0.17 0.03 -0.03 -0.04 2.34 2.47 1uiuB1 GLU 1210 HG3 0.21 0.11 0.06 -0.04 2.34 2.68 1uiuB1 THR 1211 H -0.00 0.71 0.07 -0.55 8.28 8.50 1uiuB1 THR 1211 HA -0.02 0.08 0.64 -0.75 4.39 4.34 1uiuB1 THR 1211 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 1uiuB1 THR 1211 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1uiuB1 GLY 1212 H -0.14 0.06 -1.03 -0.55 8.43 6.77 1uiuB1 GLY 1212 HA2 -0.28 0.22 0.19 -0.51 4.01 3.63 1uiuB1 GLY 1212 HA3 -0.13 -0.00 0.14 -0.51 4.01 3.51 1uiuB1 ASP 1213 H -0.07 0.05 -0.45 -0.55 8.40 7.39 1uiuB1 ASP 1213 HA -0.06 0.04 0.51 -0.75 4.63 4.37 1uiuB1 ASP 1213 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 1uiuB1 ASP 1213 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.57 1uiuB1 ILE 1214 H -0.03 0.34 -0.06 -0.55 8.25 7.96 1uiuB1 ILE 1214 HA 0.01 0.11 0.45 -0.75 4.18 3.99 1uiuB1 ILE 1214 HB 0.13 0.01 -0.28 -0.04 1.89 1.72 1uiuB1 ILE 1214 HG12 0.05 0.04 -0.21 -0.04 1.49 1.32 1uiuB1 ILE 1214 HG13 0.04 -0.07 -0.15 -0.04 1.21 0.99 1uiuB1 ILE 1214 HG23 0.21 -0.01 -0.23 -0.04 0.93 0.86 1uiuB1 ILE 1214 HD13 0.10 0.03 -0.11 -0.04 0.88 0.85 1uiuB1 ASP 1215 H 0.01 0.88 0.50 -0.55 8.40 9.25 1uiuB1 ASP 1215 HA -0.01 0.18 0.84 -0.75 4.63 4.89 1uiuB1 ASP 1215 HB2 -0.01 0.00 0.22 -0.04 2.71 2.89 1uiuB1 ASP 1215 HB3 0.03 -0.06 0.10 -0.04 2.70 2.73 1uiuB1 LEU 1216 H 0.12 0.17 0.17 -0.55 8.37 8.28 1uiuB1 LEU 1216 HA 0.13 0.34 0.92 -0.75 4.35 4.99 1uiuB1 LEU 1216 HB2 0.09 -0.07 -0.25 -0.04 1.64 1.36 1uiuB1 LEU 1216 HB3 0.11 -0.08 -0.10 -0.04 1.64 1.52 1uiuB1 LEU 1216 HG 0.10 0.05 -0.03 -0.04 1.64 1.72 1uiuB1 LEU 1216 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.81 1uiuB1 LEU 1216 HD23 0.11 0.03 -0.20 -0.04 0.89 0.79 1uiuB1 LEU 1217 H -0.01 0.90 0.33 -0.55 8.37 9.04 1uiuB1 LEU 1217 HA 0.11 0.09 0.66 -0.75 4.35 4.46 1uiuB1 LEU 1217 HB2 -0.09 -0.02 0.10 -0.04 1.64 1.60 1uiuB1 LEU 1217 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.48 1uiuB1 LEU 1217 HG 0.06 0.04 -0.28 -0.04 1.64 1.42 1uiuB1 LEU 1217 HD13 -0.03 0.01 -0.21 -0.04 0.93 0.66 1uiuB1 LEU 1217 HD23 0.08 0.01 -0.05 -0.04 0.89 0.88 1uiuB1 TYR 1218 H 0.20 0.24 0.00 -0.55 8.29 8.18 1uiuB1 TYR 1218 HA 0.00 0.31 0.97 -0.75 4.56 5.09 1uiuB1 TYR 1218 HB2 -0.07 0.01 -0.15 -0.04 3.06 2.81 1uiuB1 TYR 1218 HB3 -0.12 -0.06 0.11 -0.04 2.98 2.87 1uiuB1 TYR 1218 HD2 -0.06 -0.02 -0.23 -0.04 7.15 6.79 1uiuB1 TYR 1218 HE2 -0.02 0.20 -0.07 -0.04 6.85 6.91 1uiuB1 GLY 1219 H -0.18 0.79 0.28 -0.55 8.43 8.78 1uiuB1 GLY 1219 HA2 0.11 0.14 0.32 -0.51 4.01 4.07 1uiuB1 GLY 1219 HA3 0.10 -0.04 0.44 -0.51 4.01 4.00 1uiuB1 ASN 1220 H -0.03 0.07 -0.15 -0.55 8.53 7.88 1uiuB1 ASN 1220 HA -0.11 0.26 0.68 -0.75 4.76 4.84 1uiuB1 ASN 1220 HB2 -0.00 0.14 -0.05 -0.04 2.88 2.93 1uiuB1 ASN 1220 HB3 -0.02 -0.54 0.27 -0.04 2.79 2.45 1uiuB1 ASN 1220 HD21 -0.03 -0.00 -0.08 -0.04 7.03 6.87 1uiuB1 ASN 1220 HD22 -0.04 -0.09 0.01 -0.04 7.74 7.58 1uiuB1 GLU 1221 H -0.06 0.00 0.14 -0.55 8.60 8.14 1uiuB1 GLU 1221 HA -0.09 0.04 0.17 -0.75 4.29 3.66 1uiuB1 GLU 1221 HB2 -0.12 0.05 0.25 -0.04 2.09 2.24 1uiuB1 GLU 1221 HB3 -0.07 0.02 0.10 -0.04 1.99 1.99 1uiuB1 GLU 1221 HG2 -0.03 0.05 0.08 -0.04 2.34 2.41 1uiuB1 GLU 1221 HG3 -0.03 0.00 0.19 -0.04 2.34 2.46 1uiuB1 GLY 1222 H -0.12 0.33 0.31 -0.55 8.43 8.41 1uiuB1 GLY 1222 HA2 -0.11 -0.01 0.28 -0.51 4.01 3.66 1uiuB1 GLY 1222 HA3 -0.13 0.09 0.46 -0.51 4.01 3.92 1uiuB1 LEU 1223 H -0.14 0.06 -0.50 -0.55 8.37 7.25 1uiuB1 LEU 1223 HA -0.17 0.06 0.24 -0.75 4.35 3.72 1uiuB1 LEU 1223 HB2 -0.09 -0.15 -0.25 -0.04 1.64 1.11 1uiuB1 LEU 1223 HB3 -0.10 0.03 -0.11 -0.04 1.64 1.42 1uiuB1 LEU 1223 HG -0.02 0.05 -0.37 -0.04 1.64 1.26 1uiuB1 LEU 1223 HD13 0.09 -0.03 -0.31 -0.04 0.93 0.64 1uiuB1 LEU 1223 HD23 -0.04 0.01 -0.34 -0.04 0.89 0.48 1uiuB1 LEU 1224 H -0.09 0.17 -0.15 -0.55 8.37 7.76 1uiuB1 LEU 1224 HA -0.07 0.21 0.45 -0.75 4.35 4.19 1uiuB1 LEU 1224 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 1uiuB1 LEU 1224 HB3 -0.02 0.07 -0.15 -0.04 1.64 1.50 1uiuB1 LEU 1224 HG -0.02 0.04 -0.29 -0.04 1.64 1.33 1uiuB1 LEU 1224 HD13 -0.04 0.00 -0.17 -0.04 0.93 0.68 1uiuB1 LEU 1224 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.71 1uiuB1 PRO 1225 HA -0.11 0.05 0.44 -0.51 4.44 4.31 1uiuB1 PRO 1225 HB2 -0.17 -0.12 0.06 -0.04 2.28 2.01 1uiuB1 PRO 1225 HB3 -0.12 0.04 0.12 -0.04 2.02 2.02 1uiuB1 PRO 1225 HG2 -0.10 0.04 0.01 -0.04 2.03 1.95 1uiuB1 PRO 1225 HG3 -0.08 0.01 -0.03 -0.04 2.03 1.89 1uiuB1 PRO 1225 HD2 -0.13 0.10 0.12 -0.04 3.68 3.72 1uiuB1 PRO 1225 HD3 -0.07 0.29 -0.00 -0.04 3.65 3.82 1uiuB1 LEU 1226 H -0.11 0.13 0.19 -0.55 8.37 8.03 1uiuB1 LEU 1226 HA -0.06 0.16 0.33 -0.75 4.35 4.03 1uiuB1 LEU 1226 HB2 -0.02 -0.06 0.18 -0.04 1.64 1.70 1uiuB1 LEU 1226 HB3 0.10 0.09 -0.15 -0.04 1.64 1.65 1uiuB1 LEU 1226 HG -0.00 0.15 0.03 -0.04 1.64 1.78 1uiuB1 LEU 1226 HD13 -0.11 0.01 0.02 -0.04 0.93 0.81 1uiuB1 LEU 1226 HD23 -0.01 -0.03 0.06 -0.04 0.89 0.86 1uiuB1 ASP 1227 H -0.49 0.05 -0.13 -0.55 8.40 7.28 1uiuB1 ASP 1227 HA -0.70 0.18 0.46 -0.75 4.63 3.83 1uiuB1 ASP 1227 HB2 -0.54 0.06 -0.03 -0.04 2.71 2.17 1uiuB1 ASP 1227 HB3 -2.04 0.08 0.05 -0.04 2.70 0.74 1uiuB1 THR 1228 H -0.30 0.04 -0.31 -0.55 8.28 7.16 1uiuB1 THR 1228 HA -0.40 0.05 0.45 -0.75 4.39 3.74 1uiuB1 THR 1228 HB -0.34 0.20 0.04 -0.04 4.32 4.19 1uiuB1 THR 1228 HG23 -0.85 0.01 -0.05 -0.04 1.22 0.29 1uiuB1 PHE 1229 H -0.12 0.36 -0.30 -0.55 8.34 7.73 1uiuB1 PHE 1229 HA -0.23 0.03 0.23 -0.75 4.62 3.89 1uiuB1 PHE 1229 HB2 -0.14 -0.04 -0.01 -0.04 3.15 2.92 1uiuB1 PHE 1229 HB3 -0.11 0.17 0.07 -0.04 3.06 3.15 1uiuB1 PHE 1229 HD2 -0.04 -0.00 -0.20 -0.04 7.28 6.99 1uiuB1 PHE 1229 HE2 -0.03 0.04 -0.13 -0.04 7.38 7.22 1uiuB1 PHE 1229 HZ -0.03 0.07 -0.16 -0.04 7.32 7.16 1uiuB1 ALA 1230 H -0.01 0.35 -0.31 -0.55 8.40 7.88 1uiuB1 ALA 1230 HA 0.04 0.07 0.29 -0.75 4.34 3.98 1uiuB1 ALA 1230 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 1uiuB1 ARG 1231 H -0.13 0.46 -0.18 -0.55 8.46 8.05 1uiuB1 ARG 1231 HA 0.00 0.03 0.41 -0.75 4.34 4.03 1uiuB1 ARG 1231 HB2 -0.07 -0.01 0.09 -0.04 1.90 1.86 1uiuB1 ARG 1231 HB3 -0.16 0.06 0.19 -0.04 1.80 1.85 1uiuB1 ARG 1231 HG2 0.16 0.02 -0.21 -0.04 1.67 1.60 1uiuB1 ARG 1231 HG3 0.05 -0.01 -0.02 -0.04 1.67 1.65 1uiuB1 ARG 1231 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.18 1uiuB1 ARG 1231 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1uiuB1 PHE 1232 H -0.13 0.73 -0.02 -0.55 8.34 8.36 1uiuB1 PHE 1232 HA 0.15 -0.05 0.44 -0.75 4.62 4.40 1uiuB1 PHE 1232 HB2 -0.29 0.15 0.12 -0.04 3.15 3.09 1uiuB1 PHE 1232 HB3 -0.08 0.00 -0.07 -0.04 3.06 2.87 1uiuB1 PHE 1232 HD2 -0.05 -0.04 -0.07 -0.04 7.28 7.08 1uiuB1 PHE 1232 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.23 1uiuB1 PHE 1232 HZ 0.03 -0.00 -0.11 -0.04 7.32 7.19 1uiuB1 SER 1233 H -0.21 0.57 -0.33 -0.55 8.46 7.94 1uiuB1 SER 1233 HA -0.14 -0.00 0.27 -0.75 4.49 3.87 1uiuB1 SER 1233 HB2 -0.12 -0.09 0.05 -0.04 3.95 3.75 1uiuB1 SER 1233 HB3 -0.50 0.06 0.06 -0.04 3.93 3.50 1uiuB1 GLN 1234 H 0.02 0.41 -0.78 -0.55 8.47 7.58 1uiuB1 GLN 1234 HA 0.01 0.14 0.91 -0.75 4.36 4.66 1uiuB1 GLN 1234 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 1uiuB1 GLN 1234 HB3 0.01 -0.13 0.10 -0.04 2.02 1.96 1uiuB1 GLN 1234 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.36 1uiuB1 GLN 1234 HG3 0.01 0.13 -0.13 -0.04 2.39 2.36 1uiuB1 GLN 1234 HE21 0.02 -0.08 -0.00 -0.04 6.97 6.87 1uiuB1 GLN 1234 HE22 0.01 0.01 0.03 -0.04 7.69 7.71 1uiuB1 ASN 1235 H 0.05 0.37 0.02 -0.55 8.53 8.42 1uiuB1 ASN 1235 HA -0.06 0.05 0.74 -0.75 4.76 4.74 1uiuB1 ASN 1235 HB2 0.03 0.11 0.27 -0.04 2.88 3.24 1uiuB1 ASN 1235 HB3 -0.33 -0.18 0.21 -0.04 2.79 2.45 1uiuB1 ASN 1235 HD21 -0.30 -0.02 0.01 -0.04 7.03 6.69 1uiuB1 ASN 1235 HD22 -1.05 0.00 0.01 -0.04 7.74 6.66 1uiuB1 PRO 1236 HA 0.00 0.23 0.56 -0.51 4.44 4.72 1uiuB1 PRO 1236 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.17 1uiuB1 PRO 1236 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 1uiuB1 PRO 1236 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 1uiuB1 PRO 1236 HG3 -0.01 0.08 0.04 -0.04 2.03 2.11 1uiuB1 PRO 1236 HD2 -0.05 -0.03 0.25 -0.04 3.68 3.82 1uiuB1 PRO 1236 HD3 -0.02 0.59 0.30 -0.04 3.65 4.49 1uiuB1 ALA 1237 H -0.17 -0.02 -0.41 -0.55 8.40 7.25 1uiuB1 ALA 1237 HA -0.09 0.06 0.61 -0.75 4.34 4.16 1uiuB1 ALA 1237 HB3 -0.40 -0.02 0.05 -0.04 1.41 1.00 1uiuB1 TYR 1238 H -0.11 0.41 -0.12 -0.55 8.29 7.93 1uiuB1 TYR 1238 HA 0.10 0.15 0.90 -0.75 4.56 4.96 1uiuB1 TYR 1238 HB2 -0.05 0.17 0.07 -0.04 3.06 3.20 1uiuB1 TYR 1238 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.92 1uiuB1 TYR 1238 HD2 -0.22 0.08 -0.08 -0.04 7.15 6.89 1uiuB1 TYR 1238 HE2 -0.29 -0.01 -0.04 -0.04 6.85 6.47 1uiuB1 HIS 1239 H 0.31 0.60 0.27 -0.55 8.41 9.05 1uiuB1 HIS 1239 HA 0.06 0.17 0.94 -0.75 4.63 5.05 1uiuB1 HIS 1239 HB2 0.07 -0.02 -0.10 -0.04 3.26 3.17 1uiuB1 HIS 1239 HB3 0.09 -0.01 -0.12 -0.04 3.20 3.12 1uiuB1 HIS 1239 HD2 0.04 0.11 -0.23 -0.04 6.97 6.85 1uiuB1 HIS 1239 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 1uiuB1 THR 1240 H 0.07 0.27 0.16 -0.55 8.28 8.24 1uiuB1 THR 1240 HA -0.16 0.37 1.10 -0.75 4.39 4.96 1uiuB1 THR 1240 HB -0.31 -0.01 0.05 -0.04 4.32 4.00 1uiuB1 THR 1240 HG23 -0.18 0.00 -0.41 -0.04 1.22 0.59 1uiuB1 GLN 1241 H 0.10 0.52 0.36 -0.55 8.47 8.90 1uiuB1 GLN 1241 HA 0.11 0.10 0.53 -0.75 4.36 4.36 1uiuB1 GLN 1241 HB2 0.20 0.01 -0.05 -0.04 2.15 2.26 1uiuB1 GLN 1241 HB3 0.07 0.07 0.09 -0.04 2.02 2.20 1uiuB1 GLN 1241 HG2 -0.31 -0.01 -0.37 -0.04 2.40 1.66 1uiuB1 GLN 1241 HG3 -0.03 -0.08 -0.05 -0.04 2.39 2.19 1uiuB1 GLN 1241 HE21 -0.53 0.49 0.02 -0.04 6.97 6.91 1uiuB1 GLN 1241 HE22 -0.26 -0.11 -0.18 -0.04 7.69 7.09 1uiuB1 LEU 1242 H 0.14 0.25 0.17 -0.55 8.37 8.39 1uiuB1 LEU 1242 HA -0.03 0.29 0.92 -0.75 4.35 4.78 1uiuB1 LEU 1242 HB2 0.07 -0.06 0.11 -0.04 1.64 1.72 1uiuB1 LEU 1242 HB3 -0.03 0.07 -0.00 -0.04 1.64 1.64 1uiuB1 LEU 1242 HG 0.24 -0.05 -0.20 -0.04 1.64 1.59 1uiuB1 LEU 1242 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1uiuB1 LEU 1242 HD23 -0.38 0.01 0.07 -0.04 0.89 0.55 1uiuB1 SER 1243 H -0.23 0.44 0.17 -0.55 8.46 8.29 1uiuB1 SER 1243 HA -0.42 0.06 0.37 -0.75 4.49 3.75 1uiuB1 SER 1243 HB2 -1.18 -0.06 0.15 -0.04 3.95 2.82 1uiuB1 SER 1243 HB3 -1.29 0.02 0.10 -0.04 3.93 2.72 1uiuB1 GLN 1244 H -0.20 0.05 0.13 -0.55 8.47 7.90 1uiuB1 GLN 1244 HA -0.06 0.15 0.76 -0.75 4.36 4.45 1uiuB1 GLN 1244 HB2 -0.07 -0.03 0.12 -0.04 2.15 2.12 1uiuB1 GLN 1244 HB3 -0.07 0.04 0.08 -0.04 2.02 2.04 1uiuB1 GLN 1244 HG2 -0.02 0.03 0.03 -0.04 2.40 2.40 1uiuB1 GLN 1244 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1uiuB1 GLN 1244 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.86 1uiuB1 GLN 1244 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 1uiuB1 PRO 1245 HA -0.04 0.12 0.25 -0.51 4.44 4.26 1uiuB1 PRO 1245 HB2 -0.19 -0.05 -0.03 -0.04 2.28 1.97 1uiuB1 PRO 1245 HB3 -0.10 -0.05 -0.00 -0.04 2.02 1.83 1uiuB1 PRO 1245 HG2 -0.08 -0.00 0.03 -0.04 2.03 1.93 1uiuB1 PRO 1245 HG3 0.04 0.06 0.02 -0.04 2.03 2.11 1uiuB1 PRO 1245 HD2 -0.06 0.07 0.16 -0.04 3.68 3.80 1uiuB1 PRO 1245 HD3 -0.03 0.20 0.14 -0.04 3.65 3.92 1uiuB1 ILE 1246 H -0.03 0.74 0.40 -0.55 8.25 8.81 1uiuB1 ILE 1246 HA -0.03 0.26 1.05 -0.75 4.18 4.71 1uiuB1 ILE 1246 HB 0.00 -0.04 0.17 -0.04 1.89 1.99 1uiuB1 ILE 1246 HG12 0.02 -0.09 -0.25 -0.04 1.49 1.13 1uiuB1 ILE 1246 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 1uiuB1 ILE 1246 HG23 -0.11 0.03 -0.07 -0.04 0.93 0.74 1uiuB1 ILE 1246 HD13 -0.04 0.01 -0.27 -0.04 0.88 0.54 1uiuB1 GLU 1247 H 0.02 0.24 0.26 -0.55 8.60 8.58 1uiuB1 GLU 1247 HA 0.05 0.04 0.74 -0.75 4.29 4.37 1uiuB1 GLU 1247 HB2 0.02 -0.02 -0.25 -0.04 2.09 1.80 1uiuB1 GLU 1247 HB3 0.03 -0.01 -0.20 -0.04 1.99 1.77 1uiuB1 GLU 1247 HG2 0.06 0.23 -0.04 -0.04 2.34 2.55 1uiuB1 GLU 1247 HG3 0.08 0.03 -0.04 -0.04 2.34 2.37 1uiuB1 THR 1248 H -0.01 0.06 0.24 -0.55 8.28 8.01 1uiuB1 THR 1248 HA 0.11 0.30 1.51 -0.75 4.39 5.54 1uiuB1 THR 1248 HB 0.33 0.04 0.06 -0.04 4.32 4.71 1uiuB1 THR 1248 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.19 1uiuB1 VAL 1249 H -0.03 0.63 0.38 -0.55 8.24 8.68 1uiuB1 VAL 1249 HA 0.02 0.27 1.07 -0.75 4.13 4.74 1uiuB1 VAL 1249 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1uiuB1 VAL 1249 HG13 -0.03 0.01 0.09 -0.04 0.97 1.00 1uiuB1 VAL 1249 HG23 0.14 0.01 -0.04 -0.04 0.95 1.01 1uiuB1 MET 1250 H 0.06 0.63 0.34 -0.55 8.47 8.95 1uiuB1 MET 1250 HA -0.04 0.19 0.87 -0.75 4.52 4.78 1uiuB1 MET 1250 HB2 -0.04 0.04 -0.35 -0.04 2.15 1.76 1uiuB1 MET 1250 HB3 -0.11 -0.08 -0.51 -0.04 2.03 1.29 1uiuB1 MET 1250 HG2 0.11 -0.11 -0.48 -0.04 2.63 2.11 1uiuB1 MET 1250 HG3 0.17 0.24 -0.64 -0.04 2.56 2.29 1uiuB1 MET 1250 HE3 -0.22 0.01 -0.40 -0.04 2.10 1.45 1uiuB1 LEU 1251 H -0.06 0.62 0.22 -0.55 8.37 8.60 1uiuB1 LEU 1251 HA -0.15 0.34 0.94 -0.75 4.35 4.72 1uiuB1 LEU 1251 HB2 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1uiuB1 LEU 1251 HB3 -0.18 0.00 -0.04 -0.04 1.64 1.38 1uiuB1 LEU 1251 HG -0.23 0.05 -0.04 -0.04 1.64 1.38 1uiuB1 LEU 1251 HD13 -0.20 0.00 -0.11 -0.04 0.93 0.58 1uiuB1 LEU 1251 HD23 -0.88 -0.02 -0.24 -0.04 0.89 -0.29 1uiuB1 ALA 1252 H -0.03 0.58 0.16 -0.55 8.40 8.57 1uiuB1 ALA 1252 HA 0.09 0.17 0.81 -0.75 4.34 4.65 1uiuB1 ALA 1252 HB3 -0.11 -0.00 -0.05 -0.04 1.41 1.21 1uiuB1 LEU 1253 H -0.15 0.58 0.23 -0.55 8.37 8.48 1uiuB1 LEU 1253 HA -0.01 0.09 0.80 -0.75 4.35 4.47 1uiuB1 LEU 1253 HB2 -0.12 0.32 0.17 -0.04 1.64 1.97 1uiuB1 LEU 1253 HB3 -0.08 0.04 -0.03 -0.04 1.64 1.53 1uiuB1 LEU 1253 HG -0.07 -0.01 -0.05 -0.04 1.64 1.47 1uiuB1 LEU 1253 HD13 -0.06 -0.06 -0.26 -0.04 0.93 0.50 1uiuB1 LEU 1253 HD23 -0.08 0.00 -0.26 -0.04 0.89 0.51 1uiuB1 ASN 1254 H 0.00 0.60 0.28 -0.55 8.53 8.86 1uiuB1 ASN 1254 HA -0.07 0.09 0.79 -0.75 4.76 4.82 1uiuB1 ASN 1254 HB2 -0.31 0.07 0.05 -0.04 2.88 2.65 1uiuB1 ASN 1254 HB3 -0.18 -0.06 0.33 -0.04 2.79 2.84 1uiuB1 ASN 1254 HD21 -0.48 0.11 0.04 -0.04 7.03 6.66 1uiuB1 ASN 1254 HD22 -0.70 0.38 0.16 -0.04 7.74 7.54 1uiuB1 THR 1255 H -0.10 0.76 0.39 -0.55 8.28 8.78 1uiuB1 THR 1255 HA -0.07 0.22 0.09 -0.75 4.39 3.88 1uiuB1 THR 1255 HB -0.07 -0.02 0.06 -0.04 4.32 4.25 1uiuB1 THR 1255 HG23 -0.10 0.07 0.06 -0.04 1.22 1.21 1uiuB1 ALA 1256 H -0.13 0.12 -0.47 -0.55 8.40 7.37 1uiuB1 ALA 1256 HA -0.08 0.15 0.60 -0.75 4.34 4.27 1uiuB1 ALA 1256 HB3 -0.11 -0.00 0.03 -0.04 1.41 1.28 1uiuB1 LYS 1257 H -0.10 0.49 -0.22 -0.55 8.42 8.04 1uiuB1 LYS 1257 HA -0.05 0.15 1.05 -0.75 4.32 4.71 1uiuB1 LYS 1257 HB2 -0.14 0.04 -0.14 -0.04 1.87 1.60 1uiuB1 LYS 1257 HB3 -0.14 0.04 0.09 -0.04 1.79 1.74 1uiuB1 LYS 1257 HG2 -0.05 0.30 -0.07 -0.04 1.46 1.60 1uiuB1 LYS 1257 HG3 -0.06 -0.07 0.08 -0.04 1.46 1.38 1uiuB1 LYS 1257 HD2 -0.15 0.09 0.00 -0.04 1.69 1.59 1uiuB1 LYS 1257 HD3 -0.08 -0.06 -0.07 -0.04 1.68 1.43 1uiuB1 LYS 1257 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.88 1uiuB1 LYS 1257 HE3 -0.04 -0.11 -0.08 -0.04 2.99 2.72 1uiuB1 ALA 1258 H -0.00 0.12 0.14 -0.55 8.40 8.12 1uiuB1 ALA 1258 HA 0.05 -0.09 0.46 -0.75 4.34 4.00 1uiuB1 ALA 1258 HB3 0.09 0.02 0.11 -0.04 1.41 1.60 1uiuB1 PRO 1259 HA 0.13 -0.00 0.44 -0.51 4.44 4.50 1uiuB1 PRO 1259 HB2 -0.34 0.01 0.06 -0.04 2.28 1.96 1uiuB1 PRO 1259 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1uiuB1 PRO 1259 HG2 -0.21 0.01 -0.10 -0.04 2.03 1.69 1uiuB1 PRO 1259 HG3 -0.32 0.01 -0.02 -0.04 2.03 1.66 1uiuB1 PRO 1259 HD2 -0.06 0.06 0.55 -0.04 3.68 4.18 1uiuB1 PRO 1259 HD3 -0.02 0.15 0.09 -0.04 3.65 3.84 1uiuB1 THR 1260 H -0.06 0.31 -0.11 -0.55 8.28 7.87 1uiuB1 THR 1260 HA -0.08 0.03 0.43 -0.75 4.39 4.02 1uiuB1 THR 1260 HB -0.07 -0.02 -0.03 -0.04 4.32 4.16 1uiuB1 THR 1260 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 1uiuB1 ASN 1261 H -0.01 0.01 -0.54 -0.55 8.53 7.44 1uiuB1 ASN 1261 HA -0.04 0.16 0.62 -0.75 4.76 4.75 1uiuB1 ASN 1261 HB2 -0.02 0.06 0.04 -0.04 2.88 2.92 1uiuB1 ASN 1261 HB3 -0.03 -0.04 -0.42 -0.04 2.79 2.26 1uiuB1 ASN 1261 HD21 0.02 -0.07 -0.11 -0.04 7.03 6.83 1uiuB1 ASN 1261 HD22 -0.01 0.08 -0.15 -0.04 7.74 7.62 1uiuB1 GLU 1262 H 0.03 0.35 -0.29 -0.55 8.60 8.14 1uiuB1 GLU 1262 HA 0.04 0.09 0.67 -0.75 4.29 4.33 1uiuB1 GLU 1262 HB2 0.09 0.07 0.19 -0.04 2.09 2.40 1uiuB1 GLU 1262 HB3 0.12 -0.13 0.06 -0.04 1.99 2.00 1uiuB1 GLU 1262 HG2 0.12 0.02 0.01 -0.04 2.34 2.45 1uiuB1 GLU 1262 HG3 0.17 -0.01 0.04 -0.04 2.34 2.50 1uiuB1 LEU 1263 H 0.01 0.19 0.17 -0.55 8.37 8.19 1uiuB1 LEU 1263 HA -0.02 0.23 0.40 -0.75 4.35 4.20 1uiuB1 LEU 1263 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 1uiuB1 LEU 1263 HB3 0.01 -0.09 0.12 -0.04 1.64 1.64 1uiuB1 LEU 1263 HG -0.01 -0.05 -0.23 -0.04 1.64 1.31 1uiuB1 LEU 1263 HD13 -0.03 0.06 0.02 -0.04 0.93 0.93 1uiuB1 LEU 1263 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1uiuB1 ALA 1264 H 0.04 0.07 -0.19 -0.55 8.40 7.78 1uiuB1 ALA 1264 HA 0.03 0.07 0.35 -0.75 4.34 4.03 1uiuB1 ALA 1264 HB3 0.08 0.03 -0.00 -0.04 1.41 1.47 1uiuB1 VAL 1265 H 0.03 0.08 -0.26 -0.55 8.24 7.54 1uiuB1 VAL 1265 HA -0.10 0.03 0.56 -0.75 4.13 3.87 1uiuB1 VAL 1265 HB -0.06 0.21 0.12 -0.04 2.12 2.34 1uiuB1 VAL 1265 HG13 -0.22 -0.03 -0.28 -0.04 0.97 0.40 1uiuB1 VAL 1265 HG23 -0.23 -0.03 0.02 -0.04 0.95 0.67 1uiuB1 ARG 1266 H -0.05 0.54 -0.13 -0.55 8.46 8.27 1uiuB1 ARG 1266 HA -0.08 -0.04 0.38 -0.75 4.34 3.84 1uiuB1 ARG 1266 HB2 -0.06 0.03 0.11 -0.04 1.90 1.93 1uiuB1 ARG 1266 HB3 -0.08 0.22 0.08 -0.04 1.80 1.98 1uiuB1 ARG 1266 HG2 -0.07 -0.20 0.00 -0.04 1.67 1.36 1uiuB1 ARG 1266 HG3 -0.06 0.09 -0.04 -0.04 1.67 1.62 1uiuB1 ARG 1266 HD2 -0.10 0.06 0.04 -0.04 3.22 3.18 1uiuB1 ARG 1266 HD3 -0.08 0.06 -0.07 -0.04 3.22 3.09 1uiuB1 GLU 1267 H -0.04 0.68 -0.12 -0.55 8.60 8.56 1uiuB1 GLU 1267 HA -0.15 0.07 0.43 -0.75 4.29 3.89 1uiuB1 GLU 1267 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1uiuB1 GLU 1267 HB3 -0.02 -0.08 -0.04 -0.04 1.99 1.81 1uiuB1 GLU 1267 HG2 -0.10 0.01 0.00 -0.04 2.34 2.22 1uiuB1 GLU 1267 HG3 -0.05 0.21 0.02 -0.04 2.34 2.48 1uiuB1 ALA 1268 H 0.00 0.54 -0.21 -0.55 8.40 8.18 1uiuB1 ALA 1268 HA 0.17 -0.06 0.42 -0.75 4.34 4.12 1uiuB1 ALA 1268 HB3 0.00 0.02 0.13 -0.04 1.41 1.51 1uiuB1 LEU 1269 H -0.05 0.71 -0.13 -0.55 8.37 8.36 1uiuB1 LEU 1269 HA -0.03 -0.05 0.44 -0.75 4.35 3.96 1uiuB1 LEU 1269 HB2 -0.07 0.17 0.06 -0.04 1.64 1.76 1uiuB1 LEU 1269 HB3 -0.06 -0.12 0.01 -0.04 1.64 1.43 1uiuB1 LEU 1269 HG -0.09 0.34 0.03 -0.04 1.64 1.88 1uiuB1 LEU 1269 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.65 1uiuB1 LEU 1269 HD23 -0.09 -0.04 -0.10 -0.04 0.89 0.62 1uiuB1 ASN 1270 H -0.09 0.57 -0.32 -0.55 8.53 8.15 1uiuB1 ASN 1270 HA -0.07 -0.01 0.50 -0.75 4.76 4.42 1uiuB1 ASN 1270 HB2 -0.21 0.11 0.21 -0.04 2.88 2.95 1uiuB1 ASN 1270 HB3 -0.24 -0.08 0.13 -0.04 2.79 2.56 1uiuB1 ASN 1270 HD21 -0.08 0.15 -0.09 -0.04 7.03 6.97 1uiuB1 ASN 1270 HD22 -0.11 0.43 0.03 -0.04 7.74 8.05 1uiuB1 TYR 1271 H 0.06 0.45 -0.38 -0.55 8.29 7.87 1uiuB1 TYR 1271 HA 0.01 0.37 0.96 -0.75 4.56 5.15 1uiuB1 TYR 1271 HB2 -0.03 0.15 0.13 -0.04 3.06 3.26 1uiuB1 TYR 1271 HB3 -0.05 -0.14 0.03 -0.04 2.98 2.79 1uiuB1 TYR 1271 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.03 1uiuB1 TYR 1271 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 1uiuB1 ALA 1272 H 0.08 0.50 -0.17 -0.55 8.40 8.26 1uiuB1 ALA 1272 HA 0.11 0.01 0.24 -0.75 4.34 3.95 1uiuB1 ALA 1272 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1uiuB1 VAL 1273 H 0.08 0.26 -0.12 -0.55 8.24 7.91 1uiuB1 VAL 1273 HA 0.02 0.07 0.40 -0.75 4.13 3.86 1uiuB1 VAL 1273 HB -0.04 -0.08 -0.15 -0.04 2.12 1.81 1uiuB1 VAL 1273 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 1uiuB1 VAL 1273 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 1uiuB1 ASN 1274 H -0.21 0.18 0.11 -0.55 8.53 8.05 1uiuB1 ASN 1274 HA -0.55 0.12 0.62 -0.75 4.76 4.20 1uiuB1 ASN 1274 HB2 -1.52 0.15 0.10 -0.04 2.88 1.57 1uiuB1 ASN 1274 HB3 -0.43 -0.02 0.22 -0.04 2.79 2.51 1uiuB1 ASN 1274 HD21 -0.20 0.01 0.03 -0.04 7.03 6.83 1uiuB1 ASN 1274 HD22 -0.42 0.09 0.04 -0.04 7.74 7.41 1uiuB1 LYS 1275 H -0.08 0.33 0.12 -0.55 8.42 8.24 1uiuB1 LYS 1275 HA -0.09 0.07 0.12 -0.75 4.32 3.67 1uiuB1 LYS 1275 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.86 1uiuB1 LYS 1275 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 1uiuB1 LYS 1275 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 1uiuB1 LYS 1275 HG3 -0.04 0.03 -0.10 -0.04 1.46 1.31 1uiuB1 LYS 1275 HD2 -0.04 -0.13 -0.02 -0.04 1.69 1.46 1uiuB1 LYS 1275 HD3 -0.09 0.14 0.11 -0.04 1.68 1.80 1uiuB1 LYS 1275 HE2 -0.05 -0.01 0.07 -0.04 2.99 2.97 1uiuB1 LYS 1275 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1uiuB1 LYS 1276 H -0.08 0.14 -0.04 -0.55 8.42 7.88 1uiuB1 LYS 1276 HA -0.06 0.10 0.41 -0.75 4.32 4.02 1uiuB1 LYS 1276 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 1uiuB1 LYS 1276 HB3 -0.06 -0.04 0.07 -0.04 1.79 1.71 1uiuB1 LYS 1276 HG2 -0.03 0.05 -0.02 -0.04 1.46 1.42 1uiuB1 LYS 1276 HG3 -0.05 -0.03 -0.20 -0.04 1.46 1.15 1uiuB1 LYS 1276 HD2 -0.03 -0.04 0.06 -0.04 1.69 1.64 1uiuB1 LYS 1276 HD3 -0.02 0.06 0.02 -0.04 1.68 1.71 1uiuB1 LYS 1276 HE2 -0.04 -0.14 0.06 -0.04 2.99 2.83 1uiuB1 LYS 1276 HE3 -0.03 0.03 0.04 -0.04 2.99 2.98 1uiuB1 SER 1277 H -0.14 0.09 -0.27 -0.55 8.46 7.59 1uiuB1 SER 1277 HA -0.10 0.05 0.41 -0.75 4.49 4.11 1uiuB1 SER 1277 HB2 -0.14 -0.01 0.08 -0.04 3.95 3.84 1uiuB1 SER 1277 HB3 -0.18 0.12 0.09 -0.04 3.93 3.92 1uiuB1 LEU 1278 H -0.12 0.47 -0.25 -0.55 8.37 7.93 1uiuB1 LEU 1278 HA -0.09 0.01 0.40 -0.75 4.35 3.91 1uiuB1 LEU 1278 HB2 -0.08 0.02 0.04 -0.04 1.64 1.58 1uiuB1 LEU 1278 HB3 -0.08 0.14 0.11 -0.04 1.64 1.76 1uiuB1 LEU 1278 HG -0.06 -0.07 0.02 -0.04 1.64 1.50 1uiuB1 LEU 1278 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1uiuB1 LEU 1278 HD23 -0.05 -0.01 -0.32 -0.04 0.89 0.47 1uiuB1 ILE 1279 H -0.08 0.60 -0.16 -0.55 8.25 8.05 1uiuB1 ILE 1279 HA -0.07 -0.04 0.30 -0.75 4.18 3.62 1uiuB1 ILE 1279 HB -0.06 0.12 0.16 -0.04 1.89 2.07 1uiuB1 ILE 1279 HG12 -0.06 -0.09 -0.19 -0.04 1.49 1.11 1uiuB1 ILE 1279 HG13 -0.07 0.04 -0.08 -0.04 1.21 1.06 1uiuB1 ILE 1279 HG23 -0.04 0.00 -0.20 -0.04 0.93 0.65 1uiuB1 ILE 1279 HD13 -0.07 0.03 -0.40 -0.04 0.88 0.41 1uiuB1 ASP 1280 H -0.09 0.71 0.01 -0.55 8.40 8.48 1uiuB1 ASP 1280 HA -0.10 -0.01 0.52 -0.75 4.63 4.29 1uiuB1 ASP 1280 HB2 -0.09 0.04 0.10 -0.04 2.71 2.71 1uiuB1 ASP 1280 HB3 -0.09 -0.00 -0.04 -0.04 2.70 2.52 1uiuB1 ASN 1281 H -0.15 0.60 -0.17 -0.55 8.53 8.26 1uiuB1 ASN 1281 HA -0.29 0.12 0.51 -0.75 4.76 4.34 1uiuB1 ASN 1281 HB2 -0.13 0.11 0.13 -0.04 2.88 2.95 1uiuB1 ASN 1281 HB3 -0.13 -0.05 -0.03 -0.04 2.79 2.54 1uiuB1 ASN 1281 HD21 -0.08 -0.06 -0.00 -0.04 7.03 6.84 1uiuB1 ASN 1281 HD22 -0.10 0.09 -0.01 -0.04 7.74 7.68 1uiuB1 ALA 1282 H -0.16 0.64 0.09 -0.55 8.40 8.42 1uiuB1 ALA 1282 HA -0.11 0.17 0.80 -0.75 4.34 4.44 1uiuB1 ALA 1282 HB3 -0.07 0.01 0.03 -0.04 1.41 1.33 1uiuB1 LEU 1283 H -0.14 0.35 -0.04 -0.55 8.37 7.99 1uiuB1 LEU 1283 HA 0.08 0.12 0.74 -0.75 4.35 4.53 1uiuB1 LEU 1283 HB2 -0.04 0.04 0.06 -0.04 1.64 1.67 1uiuB1 LEU 1283 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.62 1uiuB1 LEU 1283 HG -0.06 0.05 -0.18 -0.04 1.64 1.41 1uiuB1 LEU 1283 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.69 1uiuB1 LEU 1283 HD23 -0.04 0.04 -0.25 -0.04 0.89 0.60 1uiuB1 TYR 1284 H -0.36 0.12 -0.34 -0.55 8.29 7.16 1uiuB1 TYR 1284 HA -0.01 0.21 0.29 -0.75 4.56 4.29 1uiuB1 TYR 1284 HB2 -0.00 0.02 -0.56 -0.04 3.06 2.48 1uiuB1 TYR 1284 HB3 0.01 0.03 0.07 -0.04 2.98 3.05 1uiuB1 TYR 1284 HD2 -0.03 0.00 -0.23 -0.04 7.15 6.86 1uiuB1 TYR 1284 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1uiuB1 GLY 1285 H -0.04 0.42 -0.30 -0.55 8.43 7.96 1uiuB1 GLY 1285 HA2 -0.01 -0.06 0.16 -0.51 4.01 3.59 1uiuB1 GLY 1285 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 1uiuB1 THR 1286 H 0.03 0.44 -0.35 -0.55 8.28 7.86 1uiuB1 THR 1286 HA 0.03 0.17 0.44 -0.75 4.39 4.28 1uiuB1 THR 1286 HB -0.17 -0.05 0.12 -0.04 4.32 4.18 1uiuB1 THR 1286 HG23 0.11 0.02 -0.05 -0.04 1.22 1.26 1uiuB1 GLN 1287 H -0.02 0.08 -0.30 -0.55 8.47 7.68 1uiuB1 GLN 1287 HA -0.02 0.23 0.84 -0.75 4.36 4.66 1uiuB1 GLN 1287 HB2 -0.04 -0.11 -0.08 -0.04 2.15 1.88 1uiuB1 GLN 1287 HB3 -0.04 0.07 0.00 -0.04 2.02 2.02 1uiuB1 GLN 1287 HG2 -0.06 0.08 -0.01 -0.04 2.40 2.37 1uiuB1 GLN 1287 HG3 -0.06 -0.06 -0.36 -0.04 2.39 1.87 1uiuB1 GLN 1287 HE21 -0.06 -0.06 -0.09 -0.04 6.97 6.71 1uiuB1 GLN 1287 HE22 -0.07 0.06 -0.07 -0.04 7.69 7.56 1uiuB1 GLN 1288 H 0.02 0.38 0.23 -0.55 8.47 8.55 1uiuB1 GLN 1288 HA -0.00 0.15 0.82 -0.75 4.36 4.58 1uiuB1 GLN 1288 HB2 0.16 -0.06 0.07 -0.04 2.15 2.27 1uiuB1 GLN 1288 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 1uiuB1 GLN 1288 HG2 0.03 0.05 -0.06 -0.04 2.40 2.38 1uiuB1 GLN 1288 HG3 0.03 0.01 -0.17 -0.04 2.39 2.22 1uiuB1 GLN 1288 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 1uiuB1 GLN 1288 HE22 0.02 0.08 -0.07 -0.04 7.69 7.68 1uiuB1 VAL 1289 H -0.03 0.13 0.10 -0.55 8.24 7.90 1uiuB1 VAL 1289 HA -0.12 0.15 0.48 -0.75 4.13 3.88 1uiuB1 VAL 1289 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 1uiuB1 VAL 1289 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.59 1uiuB1 VAL 1289 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.80 1uiuB1 ALA 1290 H -0.29 0.71 0.08 -0.55 8.40 8.35 1uiuB1 ALA 1290 HA -0.72 0.07 0.76 -0.75 4.34 3.70 1uiuB1 ALA 1290 HB3 -0.82 -0.02 -0.45 -0.04 1.41 0.08 1uiuB1 ASP 1291 H 0.04 0.14 0.04 -0.55 8.40 8.07 1uiuB1 ASP 1291 HA 0.02 0.21 0.82 -0.75 4.63 4.93 1uiuB1 ASP 1291 HB2 0.07 0.02 -0.01 -0.04 2.71 2.75 1uiuB1 ASP 1291 HB3 0.08 0.07 0.07 -0.04 2.70 2.88 1uiuB1 THR 1292 H 0.14 0.06 -0.11 -0.55 8.28 7.83 1uiuB1 THR 1292 HA 0.14 0.28 0.84 -0.75 4.39 4.89 1uiuB1 THR 1292 HB -0.01 -0.10 -0.05 -0.04 4.32 4.12 1uiuB1 THR 1292 HG23 -0.28 0.00 -0.26 -0.04 1.22 0.64 1uiuB1 LEU 1293 H 0.02 0.20 0.02 -0.55 8.37 8.07 1uiuB1 LEU 1293 HA -0.33 0.03 0.21 -0.75 4.35 3.51 1uiuB1 LEU 1293 HB2 -0.20 0.06 0.01 -0.04 1.64 1.47 1uiuB1 LEU 1293 HB3 -0.20 -0.02 0.05 -0.04 1.64 1.44 1uiuB1 LEU 1293 HG -1.84 -0.03 -0.39 -0.04 1.64 -0.66 1uiuB1 LEU 1293 HD13 -1.21 -0.01 -0.12 -0.04 0.93 -0.44 1uiuB1 LEU 1293 HD23 -0.15 0.01 -0.10 -0.04 0.89 0.60 1uiuB1 PHE 1294 H -0.06 0.13 -0.20 -0.55 8.34 7.66 1uiuB1 PHE 1294 HA -0.11 0.10 0.87 -0.75 4.62 4.72 1uiuB1 PHE 1294 HB2 -0.09 0.04 -0.04 -0.04 3.15 3.02 1uiuB1 PHE 1294 HB3 -0.12 0.07 -0.09 -0.04 3.06 2.87 1uiuB1 PHE 1294 HD2 -0.12 0.01 -0.05 -0.04 7.28 7.08 1uiuB1 PHE 1294 HE2 -0.19 -0.05 -0.03 -0.04 7.38 7.06 1uiuB1 PHE 1294 HZ -0.24 -0.03 -0.02 -0.04 7.32 6.99 1uiuB1 ALA 1295 H -0.23 0.05 -0.04 -0.55 8.40 7.63 1uiuB1 ALA 1295 HA -0.42 0.14 0.42 -0.75 4.34 3.74 1uiuB1 ALA 1295 HB3 -0.99 0.01 -0.00 -0.04 1.41 0.39 1uiuB1 PRO 1296 HA -0.04 0.26 0.13 -0.51 4.44 4.28 1uiuB1 PRO 1296 HB2 -0.04 0.02 -0.12 -0.04 2.28 2.09 1uiuB1 PRO 1296 HB3 -0.03 0.04 0.09 -0.04 2.02 2.09 1uiuB1 PRO 1296 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1uiuB1 PRO 1296 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1uiuB1 PRO 1296 HD2 -0.15 0.06 0.16 -0.04 3.68 3.71 1uiuB1 PRO 1296 HD3 -0.04 0.13 0.19 -0.04 3.65 3.89 1uiuB1 SER 1297 H -0.14 -0.02 -0.61 -0.55 8.46 7.15 1uiuB1 SER 1297 HA -0.07 0.13 0.56 -0.75 4.49 4.36 1uiuB1 SER 1297 HB2 -0.06 0.04 -0.01 -0.04 3.95 3.88 1uiuB1 SER 1297 HB3 -0.07 -0.02 -0.02 -0.04 3.93 3.78 1uiuB1 VAL 1298 H -0.09 0.45 -0.33 -0.55 8.24 7.72 1uiuB1 VAL 1298 HA -0.07 0.09 0.43 -0.75 4.13 3.83 1uiuB1 VAL 1298 HB -0.07 0.07 -0.10 -0.04 2.12 1.98 1uiuB1 VAL 1298 HG13 -0.36 0.05 -0.29 -0.04 0.97 0.33 1uiuB1 VAL 1298 HG23 0.02 -0.05 -0.07 -0.04 0.95 0.81 1uiuB1 PRO 1299 HA -0.24 0.02 0.45 -0.51 4.44 4.17 1uiuB1 PRO 1299 HB2 0.04 -0.02 0.10 -0.04 2.28 2.36 1uiuB1 PRO 1299 HB3 -0.14 0.04 0.11 -0.04 2.02 1.98 1uiuB1 PRO 1299 HG2 0.07 0.10 0.16 -0.04 2.03 2.31 1uiuB1 PRO 1299 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1uiuB1 PRO 1299 HD2 -0.05 0.03 0.17 -0.04 3.68 3.79 1uiuB1 PRO 1299 HD3 -0.03 0.26 0.22 -0.04 3.65 4.06 1uiuB1 TYR 1300 H -0.46 0.13 0.15 -0.55 8.29 7.57 1uiuB1 TYR 1300 HA -0.02 -0.02 0.32 -0.75 4.56 4.09 1uiuB1 TYR 1300 HB2 -0.52 0.20 -0.01 -0.04 3.06 2.68 1uiuB1 TYR 1300 HB3 -0.05 -0.05 0.12 -0.04 2.98 2.96 1uiuB1 TYR 1300 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.98 1uiuB1 TYR 1300 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 1uiuB1 ALA 1301 H -0.08 0.52 -0.45 -0.55 8.40 7.84 1uiuB1 ALA 1301 HA 0.03 0.12 0.64 -0.75 4.34 4.36 1uiuB1 ALA 1301 HB3 -0.02 0.02 -0.16 -0.04 1.41 1.21 1uiuB1 ASN 1302 H -0.03 0.03 -0.19 -0.55 8.53 7.79 1uiuB1 ASN 1302 HA -0.02 0.11 0.74 -0.75 4.76 4.83 1uiuB1 ASN 1302 HB2 -0.04 0.28 0.15 -0.04 2.88 3.23 1uiuB1 ASN 1302 HB3 -0.03 -0.11 0.18 -0.04 2.79 2.80 1uiuB1 ASN 1302 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 1uiuB1 ASN 1302 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1uiuB1 LEU 1303 H -0.00 0.32 0.05 -0.55 8.37 8.19 1uiuB1 LEU 1303 HA 0.02 0.12 0.28 -0.75 4.35 4.02 1uiuB1 LEU 1303 HB2 -0.00 -0.03 -0.07 -0.04 1.64 1.49 1uiuB1 LEU 1303 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 1uiuB1 LEU 1303 HG 0.04 -0.07 -0.46 -0.04 1.64 1.10 1uiuB1 LEU 1303 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 1uiuB1 LEU 1303 HD23 0.07 0.04 -0.18 -0.04 0.89 0.78 1uiuB1 GLY 1304 H 0.01 0.09 -0.04 -0.55 8.43 7.95 1uiuB1 GLY 1304 HA2 -0.00 0.67 1.43 -0.51 4.01 5.60 1uiuB1 GLY 1304 HA3 0.01 -0.08 0.36 -0.51 4.01 3.79 1uiuB1 LEU 1305 H -0.06 0.10 -0.37 -0.55 8.37 7.50 1uiuB1 LEU 1305 HA -0.04 -0.04 0.08 -0.75 4.35 3.59 1uiuB1 LEU 1305 HB2 -0.33 0.01 -0.06 -0.04 1.64 1.22 1uiuB1 LEU 1305 HB3 -0.63 0.08 -0.03 -0.04 1.64 1.01 1uiuB1 LEU 1305 HG -0.07 -0.10 -0.11 -0.04 1.64 1.33 1uiuB1 LEU 1305 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.64 1uiuB1 LEU 1305 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1uiuB1 LYS 1306 H 0.07 0.01 0.12 -0.55 8.42 8.06 1uiuB1 LYS 1306 HA 0.06 0.05 0.35 -0.75 4.32 4.02 1uiuB1 LYS 1306 HB2 0.11 -0.09 0.16 -0.04 1.87 2.00 1uiuB1 LYS 1306 HB3 0.20 0.02 0.09 -0.04 1.79 2.06 1uiuB1 LYS 1306 HG2 0.08 0.15 -0.02 -0.04 1.46 1.63 1uiuB1 LYS 1306 HG3 0.06 -0.09 0.04 -0.04 1.46 1.44 1uiuB1 LYS 1306 HD2 0.05 0.03 -0.04 -0.04 1.69 1.69 1uiuB1 LYS 1306 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 1uiuB1 LYS 1306 HE2 0.06 -0.05 0.01 -0.04 2.99 2.97 1uiuB1 LYS 1306 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 1uiuB1 PRO 1307 HA 0.06 0.01 0.39 -0.51 4.44 4.39 1uiuB1 PRO 1307 HB2 0.05 0.13 -0.08 -0.04 2.28 2.34 1uiuB1 PRO 1307 HB3 0.05 -0.05 0.11 -0.04 2.02 2.09 1uiuB1 PRO 1307 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 1uiuB1 PRO 1307 HG3 0.04 0.01 0.07 -0.04 2.03 2.11 1uiuB1 PRO 1307 HD2 0.06 0.02 0.18 -0.04 3.68 3.90 1uiuB1 PRO 1307 HD3 0.04 0.17 0.18 -0.04 3.65 4.01 1uiuB1 SER 1308 H 0.06 -0.03 0.19 -0.55 8.46 8.13 1uiuB1 SER 1308 HA -0.01 0.16 0.59 -0.75 4.49 4.48 1uiuB1 SER 1308 HB2 -0.02 0.16 0.19 -0.04 3.95 4.24 1uiuB1 SER 1308 HB3 0.03 0.10 0.21 -0.04 3.93 4.23 1uiuB1 GLN 1309 H 0.05 0.40 0.25 -0.55 8.47 8.63 1uiuB1 GLN 1309 HA 0.11 0.09 0.81 -0.75 4.36 4.62 1uiuB1 GLN 1309 HB2 0.36 -0.02 -0.08 -0.04 2.15 2.37 1uiuB1 GLN 1309 HB3 0.12 -0.02 -0.03 -0.04 2.02 2.06 1uiuB1 GLN 1309 HG2 0.15 0.08 -0.40 -0.04 2.40 2.18 1uiuB1 GLN 1309 HG3 0.17 -0.05 -0.10 -0.04 2.39 2.37 1uiuB1 GLN 1309 HE21 0.06 -0.07 -0.06 -0.04 6.97 6.85 1uiuB1 GLN 1309 HE22 0.08 0.06 -0.16 -0.04 7.69 7.62 1uiuB1 TYR 1310 H 0.19 0.10 0.13 -0.55 8.29 8.17 1uiuB1 TYR 1310 HA 0.07 0.35 0.66 -0.75 4.56 4.89 1uiuB1 TYR 1310 HB2 0.01 -0.03 0.13 -0.04 3.06 3.14 1uiuB1 TYR 1310 HB3 0.02 -0.08 0.23 -0.04 2.98 3.10 1uiuB1 TYR 1310 HD2 0.01 0.08 -0.24 -0.04 7.15 6.96 1uiuB1 TYR 1310 HE2 -0.01 0.10 0.00 -0.04 6.85 6.91 1uiuB1 ASP 1311 H -0.00 0.83 0.04 -0.55 8.40 8.72 1uiuB1 ASP 1311 HA -0.35 0.10 0.74 -0.75 4.63 4.36 1uiuB1 ASP 1311 HB2 -0.13 0.05 -0.35 -0.04 2.71 2.24 1uiuB1 ASP 1311 HB3 -0.58 0.03 0.12 -0.04 2.70 2.23 1uiuB1 PRO 1312 HA -0.10 0.15 0.41 -0.51 4.44 4.39 1uiuB1 PRO 1312 HB2 -0.13 -0.03 0.03 -0.04 2.28 2.11 1uiuB1 PRO 1312 HB3 -0.07 0.15 0.04 -0.04 2.02 2.10 1uiuB1 PRO 1312 HG2 -0.26 0.01 0.06 -0.04 2.03 1.80 1uiuB1 PRO 1312 HG3 -0.20 0.15 0.06 -0.04 2.03 2.00 1uiuB1 PRO 1312 HD2 -0.53 0.06 0.12 -0.04 3.68 3.29 1uiuB1 PRO 1312 HD3 -1.21 0.16 -0.14 -0.04 3.65 2.42 1uiuB1 GLN 1313 H -0.18 0.13 -0.16 -0.55 8.47 7.71 1uiuB1 GLN 1313 HA -0.09 0.11 0.39 -0.75 4.36 4.01 1uiuB1 GLN 1313 HB2 -0.13 -0.00 0.02 -0.04 2.15 2.00 1uiuB1 GLN 1313 HB3 -0.08 0.03 0.05 -0.04 2.02 1.97 1uiuB1 GLN 1313 HG2 -0.08 0.02 0.03 -0.04 2.40 2.33 1uiuB1 GLN 1313 HG3 -0.08 0.04 0.03 -0.04 2.39 2.34 1uiuB1 GLN 1313 HE21 -0.17 0.04 0.05 -0.04 6.97 6.85 1uiuB1 GLN 1313 HE22 -0.09 0.04 0.02 -0.04 7.69 7.62 1uiuB1 LYS 1314 H -0.28 0.12 -0.23 -0.55 8.42 7.48 1uiuB1 LYS 1314 HA -0.18 0.03 0.51 -0.75 4.32 3.93 1uiuB1 LYS 1314 HB2 -0.92 0.14 0.11 -0.04 1.87 1.16 1uiuB1 LYS 1314 HB3 -0.67 0.03 -0.01 -0.04 1.79 1.10 1uiuB1 LYS 1314 HG2 -0.21 -0.02 0.01 -0.04 1.46 1.20 1uiuB1 LYS 1314 HG3 -0.30 -0.06 0.02 -0.04 1.46 1.08 1uiuB1 LYS 1314 HD2 -0.37 0.03 -0.01 -0.04 1.69 1.30 1uiuB1 LYS 1314 HD3 -0.28 0.03 -0.01 -0.04 1.68 1.38 1uiuB1 LYS 1314 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 1uiuB1 LYS 1314 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1uiuB1 ALA 1315 H -0.18 0.43 -0.19 -0.55 8.40 7.91 1uiuB1 ALA 1315 HA 0.08 0.01 0.40 -0.75 4.34 4.07 1uiuB1 ALA 1315 HB3 0.04 0.03 0.08 -0.04 1.41 1.53 1uiuB1 LYS 1316 H -0.06 0.57 -0.04 -0.55 8.42 8.35 1uiuB1 LYS 1316 HA -0.00 0.13 0.46 -0.75 4.32 4.16 1uiuB1 LYS 1316 HB2 -0.04 0.06 0.18 -0.04 1.87 2.03 1uiuB1 LYS 1316 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1uiuB1 LYS 1316 HG2 -0.01 0.09 0.11 -0.04 1.46 1.60 1uiuB1 LYS 1316 HG3 -0.03 0.08 0.13 -0.04 1.46 1.59 1uiuB1 LYS 1316 HD2 -0.04 -0.10 -0.01 -0.04 1.69 1.50 1uiuB1 LYS 1316 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 1uiuB1 LYS 1316 HE2 -0.01 0.34 0.15 -0.04 2.99 3.42 1uiuB1 LYS 1316 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.77 1uiuB1 ALA 1317 H -0.04 0.46 -0.18 -0.55 8.40 8.09 1uiuB1 ALA 1317 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 1uiuB1 ALA 1317 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1uiuB1 LEU 1318 H 0.01 0.52 -0.22 -0.55 8.37 8.13 1uiuB1 LEU 1318 HA 0.05 -0.04 0.35 -0.75 4.35 3.95 1uiuB1 LEU 1318 HB2 0.06 0.22 0.20 -0.04 1.64 2.07 1uiuB1 LEU 1318 HB3 0.06 0.00 -0.04 -0.04 1.64 1.62 1uiuB1 LEU 1318 HG 0.06 0.03 0.03 -0.04 1.64 1.72 1uiuB1 LEU 1318 HD13 0.23 -0.01 -0.14 -0.04 0.93 0.96 1uiuB1 LEU 1318 HD23 0.06 -0.03 0.00 -0.04 0.89 0.88 1uiuB1 LEU 1319 H 0.04 0.57 -0.06 -0.55 8.37 8.37 1uiuB1 LEU 1319 HA 0.18 -0.04 0.47 -0.75 4.35 4.21 1uiuB1 LEU 1319 HB2 0.04 0.15 0.24 -0.04 1.64 2.04 1uiuB1 LEU 1319 HB3 0.13 0.12 -0.01 -0.04 1.64 1.85 1uiuB1 LEU 1319 HG -0.11 -0.05 -0.02 -0.04 1.64 1.42 1uiuB1 LEU 1319 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1uiuB1 LEU 1319 HD23 -0.07 0.05 -0.08 -0.04 0.89 0.75 1uiuB1 GLU 1320 H 0.07 0.57 -0.08 -0.55 8.60 8.61 1uiuB1 GLU 1320 HA 0.09 0.12 0.28 -0.75 4.29 4.02 1uiuB1 GLU 1320 HB2 0.04 0.06 0.13 -0.04 2.09 2.28 1uiuB1 GLU 1320 HB3 0.03 0.05 0.18 -0.04 1.99 2.21 1uiuB1 GLU 1320 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.23 1uiuB1 GLU 1320 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.08 1uiuB1 LYS 1321 H 0.05 0.74 -0.08 -0.55 8.42 8.58 1uiuB1 LYS 1321 HA 0.02 -0.02 0.48 -0.75 4.32 4.05 1uiuB1 LYS 1321 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1uiuB1 LYS 1321 HB3 0.04 0.09 0.14 -0.04 1.79 2.02 1uiuB1 LYS 1321 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 1uiuB1 LYS 1321 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 1uiuB1 LYS 1321 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1uiuB1 LYS 1321 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 1uiuB1 LYS 1321 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1uiuB1 LYS 1321 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1uiuB1 ALA 1322 H 0.11 0.41 -0.41 -0.55 8.40 7.96 1uiuB1 ALA 1322 HA 0.04 0.04 0.38 -0.75 4.34 4.05 1uiuB1 ALA 1322 HB3 0.23 -0.02 0.12 -0.04 1.41 1.70 1uiuB1 GLY 1323 H 0.03 0.49 -0.64 -0.55 8.43 7.76 1uiuB1 GLY 1323 HA2 -0.08 -0.01 0.27 -0.51 4.01 3.68 1uiuB1 GLY 1323 HA3 -0.21 0.02 0.40 -0.51 4.01 3.71 1uiuB1 TRP 1324 H 0.22 0.64 -0.16 -0.55 7.97 8.12 1uiuB1 TRP 1324 HA -0.01 0.15 0.60 -0.75 4.62 4.62 1uiuB1 TRP 1324 HB2 -0.00 -0.02 0.03 -0.04 3.23 3.20 1uiuB1 TRP 1324 HB3 -0.00 -0.03 -0.09 -0.04 3.23 3.07 1uiuB1 TRP 1324 HD1 -0.01 0.02 -0.08 -0.04 7.22 7.11 1uiuB1 TRP 1324 HE1 -0.01 -0.05 -0.01 -0.04 10.20 10.08 1uiuB1 TRP 1324 HE3 -0.00 -0.01 -0.32 -0.04 7.59 7.21 1uiuB1 TRP 1324 HZ2 -0.01 -0.06 0.03 -0.04 7.44 7.35 1uiuB1 TRP 1324 HZ3 -0.01 0.15 -0.38 -0.04 7.13 6.86 1uiuB1 TRP 1324 HH2 -0.01 -0.00 -0.04 -0.04 7.19 7.09 1uiuB1 THR 1325 H 0.07 0.54 0.16 -0.55 8.28 8.50 1uiuB1 THR 1325 HA 0.08 0.18 0.84 -0.75 4.39 4.74 1uiuB1 THR 1325 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 1uiuB1 THR 1325 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1uiuB1 LEU 1326 H 0.04 0.10 0.09 -0.55 8.37 8.05 1uiuB1 LEU 1326 HA 0.05 0.19 0.49 -0.75 4.35 4.32 1uiuB1 LEU 1326 HB2 0.02 -0.12 0.08 -0.04 1.64 1.58 1uiuB1 LEU 1326 HB3 0.02 0.21 -0.08 -0.04 1.64 1.75 1uiuB1 LEU 1326 HG 0.04 -0.08 -0.06 -0.04 1.64 1.50 1uiuB1 LEU 1326 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1uiuB1 LEU 1326 HD23 0.03 0.05 -0.28 -0.04 0.89 0.65 1uiuB1 PRO 1327 HA 0.01 -0.02 0.51 -0.51 4.44 4.44 1uiuB1 PRO 1327 HB2 0.02 0.02 -0.04 -0.04 2.28 2.24 1uiuB1 PRO 1327 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 1uiuB1 PRO 1327 HG2 0.04 0.05 -0.00 -0.04 2.03 2.08 1uiuB1 PRO 1327 HG3 0.03 -0.02 -0.00 -0.04 2.03 2.00 1uiuB1 PRO 1327 HD2 0.04 0.08 0.09 -0.04 3.68 3.84 1uiuB1 PRO 1327 HD3 0.06 0.22 0.30 -0.04 3.65 4.19 1uiuB1 ALA 1328 H 0.01 0.07 0.12 -0.55 8.40 8.05 1uiuB1 ALA 1328 HA 0.01 0.01 0.47 -0.75 4.34 4.08 1uiuB1 ALA 1328 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1uiuB1 GLY 1329 H 0.01 0.10 0.17 -0.55 8.43 8.17 1uiuB1 GLY 1329 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1uiuB1 GLY 1329 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 1uiuB1 LYS 1330 H 0.01 0.59 -0.35 -0.55 8.42 8.12 1uiuB1 LYS 1330 HA 0.01 0.12 0.90 -0.75 4.32 4.60 1uiuB1 LYS 1330 HB2 0.02 0.12 -0.01 -0.04 1.87 1.95 1uiuB1 LYS 1330 HB3 0.02 -0.11 0.11 -0.04 1.79 1.77 1uiuB1 LYS 1330 HG2 0.01 0.17 -0.40 -0.04 1.46 1.20 1uiuB1 LYS 1330 HG3 0.02 -0.05 -0.11 -0.04 1.46 1.27 1uiuB1 LYS 1330 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1uiuB1 LYS 1330 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 1uiuB1 LYS 1330 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1uiuB1 LYS 1330 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1uiuB1 ASP 1331 H 0.01 0.09 0.11 -0.55 8.40 8.07 1uiuB1 ASP 1331 HA 0.01 0.16 0.65 -0.75 4.63 4.70 1uiuB1 ASP 1331 HB2 0.01 -0.04 0.01 -0.04 2.71 2.64 1uiuB1 ASP 1331 HB3 0.01 0.10 -0.01 -0.04 2.70 2.76 1uiuB1 ILE 1332 H 0.02 0.01 -0.06 -0.55 8.25 7.68 1uiuB1 ILE 1332 HA 0.02 0.23 0.72 -0.75 4.18 4.40 1uiuB1 ILE 1332 HB 0.03 -0.09 0.09 -0.04 1.89 1.88 1uiuB1 ILE 1332 HG12 0.01 -0.14 -0.11 -0.04 1.49 1.21 1uiuB1 ILE 1332 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 1uiuB1 ILE 1332 HG23 0.03 0.07 -0.04 -0.04 0.93 0.95 1uiuB1 ILE 1332 HD13 -0.00 0.04 -0.43 -0.04 0.88 0.44 1uiuB1 ARG 1333 H 0.05 0.61 0.31 -0.55 8.46 8.88 1uiuB1 ARG 1333 HA 0.10 0.15 0.24 -0.75 4.34 4.08 1uiuB1 ARG 1333 HB2 0.15 -0.01 0.01 -0.04 1.90 2.01 1uiuB1 ARG 1333 HB3 0.28 -0.09 -0.37 -0.04 1.80 1.57 1uiuB1 ARG 1333 HG2 0.09 -0.14 -0.41 -0.04 1.67 1.16 1uiuB1 ARG 1333 HG3 0.05 -0.01 -0.05 -0.04 1.67 1.62 1uiuB1 ARG 1333 HD2 0.02 0.04 0.05 -0.04 3.22 3.29 1uiuB1 ARG 1333 HD3 0.12 0.10 -0.06 -0.04 3.22 3.34 1uiuB1 GLU 1334 H 0.15 0.73 0.35 -0.55 8.60 9.28 1uiuB1 GLU 1334 HA 0.25 0.35 0.71 -0.75 4.29 4.85 1uiuB1 GLU 1334 HB2 0.05 0.02 -0.04 -0.04 2.09 2.07 1uiuB1 GLU 1334 HB3 0.02 -0.29 -0.35 -0.04 1.99 1.33 1uiuB1 GLU 1334 HG2 0.08 -0.02 -0.73 -0.04 2.34 1.63 1uiuB1 GLU 1334 HG3 0.09 0.13 -0.43 -0.04 2.34 2.09 1uiuB1 LYS 1335 H -0.11 0.64 0.17 -0.55 8.42 8.57 1uiuB1 LYS 1335 HA -0.36 0.33 0.99 -0.75 4.32 4.53 1uiuB1 LYS 1335 HB2 -2.03 0.02 -0.14 -0.04 1.87 -0.32 1uiuB1 LYS 1335 HB3 -1.44 -0.03 0.12 -0.04 1.79 0.40 1uiuB1 LYS 1335 HG2 -0.55 -0.08 -0.10 -0.04 1.46 0.69 1uiuB1 LYS 1335 HG3 -0.55 0.05 0.08 -0.04 1.46 1.00 1uiuB1 LYS 1335 HD2 -1.55 0.08 -0.17 -0.04 1.69 0.01 1uiuB1 LYS 1335 HD3 -1.61 -0.08 -0.04 -0.04 1.68 -0.10 1uiuB1 LYS 1335 HE2 -0.33 -0.10 0.01 -0.04 2.99 2.53 1uiuB1 LYS 1335 HE3 -0.34 0.06 0.07 -0.04 2.99 2.74 1uiuB1 ASN 1336 H -0.19 0.24 0.17 -0.55 8.53 8.20 1uiuB1 ASN 1336 HA -0.09 0.02 0.34 -0.75 4.76 4.28 1uiuB1 ASN 1336 HB2 -0.14 0.01 0.07 -0.04 2.88 2.77 1uiuB1 ASN 1336 HB3 -0.12 0.09 0.20 -0.04 2.79 2.93 1uiuB1 ASN 1336 HD21 -0.05 -0.03 0.05 -0.04 7.03 6.96 1uiuB1 ASN 1336 HD22 -0.07 0.02 0.06 -0.04 7.74 7.71 1uiuB1 GLY 1337 H -0.06 0.09 -0.42 -0.55 8.43 7.50 1uiuB1 GLY 1337 HA2 -0.01 -0.01 0.17 -0.51 4.01 3.65 1uiuB1 GLY 1337 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 1uiuB1 GLN 1338 H -0.06 0.50 -0.42 -0.55 8.47 7.94 1uiuB1 GLN 1338 HA 0.05 0.19 0.83 -0.75 4.36 4.67 1uiuB1 GLN 1338 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 1uiuB1 GLN 1338 HB3 -0.02 0.12 0.16 -0.04 2.02 2.24 1uiuB1 GLN 1338 HG2 0.16 -0.07 -0.03 -0.04 2.40 2.42 1uiuB1 GLN 1338 HG3 0.27 0.13 -0.40 -0.04 2.39 2.35 1uiuB1 GLN 1338 HE21 0.06 -0.12 0.04 -0.04 6.97 6.91 1uiuB1 GLN 1338 HE22 0.12 0.38 0.08 -0.04 7.69 8.22 1uiuB1 PRO 1339 HA 0.18 0.33 0.71 -0.51 4.44 5.16 1uiuB1 PRO 1339 HB2 0.07 -0.05 -0.05 -0.04 2.28 2.20 1uiuB1 PRO 1339 HB3 0.07 0.05 0.00 -0.04 2.02 2.10 1uiuB1 PRO 1339 HG2 0.05 -0.02 0.06 -0.04 2.03 2.07 1uiuB1 PRO 1339 HG3 0.06 0.05 0.02 -0.04 2.03 2.12 1uiuB1 PRO 1339 HD2 0.07 0.04 0.22 -0.04 3.68 3.96 1uiuB1 PRO 1339 HD3 0.05 0.30 0.32 -0.04 3.65 4.28 1uiuB1 LEU 1340 H 0.16 0.70 0.23 -0.55 8.37 8.92 1uiuB1 LEU 1340 HA -0.30 0.04 0.53 -0.75 4.35 3.87 1uiuB1 LEU 1340 HB2 -0.20 0.01 0.04 -0.04 1.64 1.45 1uiuB1 LEU 1340 HB3 -0.12 0.11 0.35 -0.04 1.64 1.93 1uiuB1 LEU 1340 HG -0.37 -0.11 -0.14 -0.04 1.64 0.97 1uiuB1 LEU 1340 HD13 -1.48 0.00 -0.06 -0.04 0.93 -0.65 1uiuB1 LEU 1340 HD23 -0.43 0.02 -0.15 -0.04 0.89 0.29 1uiuB1 ARG 1341 H -0.04 0.32 0.27 -0.55 8.46 8.46 1uiuB1 ARG 1341 HA -0.04 0.29 1.01 -0.75 4.34 4.85 1uiuB1 ARG 1341 HB2 0.02 0.02 0.07 -0.04 1.90 1.96 1uiuB1 ARG 1341 HB3 0.00 -0.05 -0.06 -0.04 1.80 1.65 1uiuB1 ARG 1341 HG2 0.01 0.05 -0.17 -0.04 1.67 1.52 1uiuB1 ARG 1341 HG3 0.04 0.07 -0.29 -0.04 1.67 1.44 1uiuB1 ARG 1341 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 1uiuB1 ARG 1341 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 1uiuB1 ILE 1342 H -0.04 0.54 0.28 -0.55 8.25 8.48 1uiuB1 ILE 1342 HA -0.04 0.18 0.93 -0.75 4.18 4.49 1uiuB1 ILE 1342 HB -0.06 -0.04 -0.13 -0.04 1.89 1.62 1uiuB1 ILE 1342 HG12 -0.13 0.09 -0.24 -0.04 1.49 1.17 1uiuB1 ILE 1342 HG13 -0.15 -0.09 -0.64 -0.04 1.21 0.29 1uiuB1 ILE 1342 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.74 1uiuB1 ILE 1342 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.49 1uiuB1 GLU 1343 H 0.00 0.17 0.24 -0.55 8.60 8.46 1uiuB1 GLU 1343 HA 0.03 0.18 0.70 -0.75 4.29 4.45 1uiuB1 GLU 1343 HB2 0.03 -0.04 0.18 -0.04 2.09 2.22 1uiuB1 GLU 1343 HB3 0.05 0.00 -0.01 -0.04 1.99 1.99 1uiuB1 GLU 1343 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 1uiuB1 GLU 1343 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 1uiuB1 LEU 1344 H 0.08 0.88 0.38 -0.55 8.37 9.16 1uiuB1 LEU 1344 HA 0.07 0.20 0.95 -0.75 4.35 4.82 1uiuB1 LEU 1344 HB2 0.05 0.03 -0.09 -0.04 1.64 1.60 1uiuB1 LEU 1344 HB3 0.19 -0.08 0.08 -0.04 1.64 1.79 1uiuB1 LEU 1344 HG -0.06 0.02 -0.12 -0.04 1.64 1.44 1uiuB1 LEU 1344 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1uiuB1 LEU 1344 HD23 -0.12 0.01 -0.30 -0.04 0.89 0.44 1uiuB1 SER 1345 H 0.10 0.65 0.31 -0.55 8.46 8.98 1uiuB1 SER 1345 HA 0.02 0.22 0.79 -0.75 4.49 4.77 1uiuB1 SER 1345 HB2 0.03 0.10 0.24 -0.04 3.95 4.28 1uiuB1 SER 1345 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 1uiuB1 PHE 1346 H -0.28 0.61 0.39 -0.55 8.34 8.52 1uiuB1 PHE 1346 HA 0.12 0.08 0.53 -0.75 4.62 4.59 1uiuB1 PHE 1346 HB2 -0.06 -0.06 0.01 -0.04 3.15 2.99 1uiuB1 PHE 1346 HB3 0.33 0.10 -0.10 -0.04 3.06 3.34 1uiuB1 PHE 1346 HD2 0.06 0.11 -0.50 -0.04 7.28 6.90 1uiuB1 PHE 1346 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 1uiuB1 PHE 1346 HZ 0.02 0.03 -0.14 -0.04 7.32 7.19 1uiuB1 ILE 1347 H 0.14 0.14 0.12 -0.55 8.25 8.10 1uiuB1 ILE 1347 HA -0.02 0.33 0.99 -0.75 4.18 4.72 1uiuB1 ILE 1347 HB 0.04 0.02 0.13 -0.04 1.89 2.04 1uiuB1 ILE 1347 HG12 0.01 0.09 0.04 -0.04 1.49 1.58 1uiuB1 ILE 1347 HG13 0.03 -0.14 0.01 -0.04 1.21 1.06 1uiuB1 ILE 1347 HG23 0.11 0.03 0.07 -0.04 0.93 1.10 1uiuB1 ILE 1347 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1uiuB1 GLY 1348 H -0.11 0.38 0.20 -0.55 8.43 8.36 1uiuB1 GLY 1348 HA2 -0.01 0.07 0.28 -0.51 4.01 3.85 1uiuB1 GLY 1348 HA3 -0.06 0.06 0.13 -0.51 4.01 3.64 1uiuB1 THR 1349 H 0.01 0.02 -0.32 -0.55 8.28 7.44 1uiuB1 THR 1349 HA 0.01 0.18 0.45 -0.75 4.39 4.27 1uiuB1 THR 1349 HB -0.02 0.04 0.10 -0.04 4.32 4.41 1uiuB1 THR 1349 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 1uiuB1 ASP 1350 H 0.05 0.47 -0.31 -0.55 8.40 8.06 1uiuB1 ASP 1350 HA -0.04 0.13 0.80 -0.75 4.63 4.77 1uiuB1 ASP 1350 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1uiuB1 ASP 1350 HB3 -0.02 0.02 0.22 -0.04 2.70 2.88 1uiuB1 ALA 1351 H -0.04 0.29 0.15 -0.55 8.40 8.24 1uiuB1 ALA 1351 HA -0.03 0.13 0.30 -0.75 4.34 3.98 1uiuB1 ALA 1351 HB3 -0.04 0.03 0.11 -0.04 1.41 1.47 1uiuB1 LEU 1352 H -0.09 0.09 -0.12 -0.55 8.37 7.70 1uiuB1 LEU 1352 HA -0.10 0.13 0.34 -0.75 4.35 3.97 1uiuB1 LEU 1352 HB2 -0.12 -0.04 0.07 -0.04 1.64 1.50 1uiuB1 LEU 1352 HB3 -0.12 0.06 -0.04 -0.04 1.64 1.50 1uiuB1 LEU 1352 HG -0.07 -0.06 0.05 -0.04 1.64 1.52 1uiuB1 LEU 1352 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 1uiuB1 LEU 1352 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1uiuB1 SER 1353 H -0.23 0.10 -0.25 -0.55 8.46 7.53 1uiuB1 SER 1353 HA -0.82 0.06 0.38 -0.75 4.49 3.36 1uiuB1 SER 1353 HB2 -0.24 0.16 0.09 -0.04 3.95 3.92 1uiuB1 SER 1353 HB3 -0.84 -0.00 0.02 -0.04 3.93 3.08 1uiuB1 LYS 1354 H -0.22 0.49 -0.18 -0.55 8.42 7.95 1uiuB1 LYS 1354 HA -0.95 0.02 0.32 -0.75 4.32 2.96 1uiuB1 LYS 1354 HB2 0.09 0.09 0.03 -0.04 1.87 2.04 1uiuB1 LYS 1354 HB3 -0.07 0.06 0.10 -0.04 1.79 1.84 1uiuB1 LYS 1354 HG2 -0.06 -0.03 -0.17 -0.04 1.46 1.16 1uiuB1 LYS 1354 HG3 0.16 -0.04 -0.02 -0.04 1.46 1.52 1uiuB1 LYS 1354 HD2 0.06 0.05 -0.02 -0.04 1.69 1.74 1uiuB1 LYS 1354 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1uiuB1 LYS 1354 HE2 0.19 -0.01 -0.00 -0.04 2.99 3.13 1uiuB1 LYS 1354 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 1uiuB1 SER 1355 H -0.15 0.65 -0.03 -0.55 8.46 8.38 1uiuB1 SER 1355 HA -0.09 0.03 0.48 -0.75 4.49 4.16 1uiuB1 SER 1355 HB2 -0.09 0.07 0.12 -0.04 3.95 4.02 1uiuB1 SER 1355 HB3 -0.06 -0.02 0.02 -0.04 3.93 3.83 1uiuB1 MET 1356 H -0.18 0.52 -0.16 -0.55 8.47 8.11 1uiuB1 MET 1356 HA -0.04 0.01 0.54 -0.75 4.52 4.27 1uiuB1 MET 1356 HB2 -0.17 0.06 0.12 -0.04 2.15 2.12 1uiuB1 MET 1356 HB3 0.15 -0.03 -0.07 -0.04 2.03 2.03 1uiuB1 MET 1356 HG2 -0.04 -0.04 -0.04 -0.04 2.63 2.47 1uiuB1 MET 1356 HG3 -0.10 0.14 0.02 -0.04 2.56 2.58 1uiuB1 MET 1356 HE3 0.02 -0.01 -0.12 -0.04 2.10 1.95 1uiuB1 ALA 1357 H -0.20 0.64 -0.20 -0.55 8.40 8.10 1uiuB1 ALA 1357 HA 0.10 0.01 0.36 -0.75 4.34 4.06 1uiuB1 ALA 1357 HB3 -0.29 0.02 -0.02 -0.04 1.41 1.07 1uiuB1 GLU 1358 H -0.13 0.52 -0.22 -0.55 8.60 8.22 1uiuB1 GLU 1358 HA -0.02 0.04 0.53 -0.75 4.29 4.08 1uiuB1 GLU 1358 HB2 -0.06 0.15 0.19 -0.04 2.09 2.33 1uiuB1 GLU 1358 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.90 1uiuB1 GLU 1358 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1uiuB1 GLU 1358 HG3 -0.07 0.10 0.06 -0.04 2.34 2.39 1uiuB1 ILE 1359 H -0.05 0.41 -0.19 -0.55 8.25 7.88 1uiuB1 ILE 1359 HA -0.04 0.01 0.34 -0.75 4.18 3.74 1uiuB1 ILE 1359 HB -0.04 0.15 0.19 -0.04 1.89 2.14 1uiuB1 ILE 1359 HG12 -0.05 -0.03 0.01 -0.04 1.49 1.38 1uiuB1 ILE 1359 HG13 -0.05 0.07 0.06 -0.04 1.21 1.25 1uiuB1 ILE 1359 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1uiuB1 ILE 1359 HD13 -0.07 -0.02 -0.00 -0.04 0.88 0.74 1uiuB1 ILE 1360 H -0.02 0.52 -0.25 -0.55 8.25 7.95 1uiuB1 ILE 1360 HA -0.03 -0.03 0.35 -0.75 4.18 3.72 1uiuB1 ILE 1360 HB -0.01 0.08 0.09 -0.04 1.89 2.00 1uiuB1 ILE 1360 HG12 -0.04 -0.03 -0.06 -0.04 1.49 1.31 1uiuB1 ILE 1360 HG13 -0.00 0.09 0.02 -0.04 1.21 1.27 1uiuB1 ILE 1360 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.63 1uiuB1 ILE 1360 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 1uiuB1 ARG 1361 H -0.01 0.61 -0.20 -0.55 8.46 8.31 1uiuB1 ARG 1361 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1uiuB1 ARG 1361 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1uiuB1 ARG 1361 HB3 0.00 0.10 0.22 -0.04 1.80 2.07 1uiuB1 ARG 1361 HG2 0.00 -0.02 -0.21 -0.04 1.67 1.40 1uiuB1 ARG 1361 HG3 0.01 -0.07 0.11 -0.04 1.67 1.67 1uiuB1 ARG 1361 HD2 0.03 0.14 0.10 -0.04 3.22 3.45 1uiuB1 ARG 1361 HD3 0.02 -0.06 0.05 -0.04 3.22 3.19 1uiuB1 ALA 1362 H -0.01 0.41 -0.26 -0.55 8.40 7.99 1uiuB1 ALA 1362 HA -0.00 0.01 0.32 -0.75 4.34 3.91 1uiuB1 ALA 1362 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1uiuB1 ASP 1363 H -0.01 0.68 0.08 -0.55 8.40 8.60 1uiuB1 ASP 1363 HA 0.03 -0.02 0.52 -0.75 4.63 4.41 1uiuB1 ASP 1363 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1uiuB1 ASP 1363 HB3 0.05 0.25 -0.05 -0.04 2.70 2.91 1uiuB1 MET 1364 H -0.01 0.77 -0.15 -0.55 8.47 8.54 1uiuB1 MET 1364 HA -0.00 0.03 0.52 -0.75 4.52 4.31 1uiuB1 MET 1364 HB2 -0.03 0.10 0.05 -0.04 2.15 2.23 1uiuB1 MET 1364 HB3 -0.04 -0.09 0.02 -0.04 2.03 1.88 1uiuB1 MET 1364 HG2 -0.03 -0.02 -0.04 -0.04 2.63 2.51 1uiuB1 MET 1364 HG3 -0.02 0.02 -0.04 -0.04 2.56 2.48 1uiuB1 MET 1364 HE3 -0.06 0.00 -0.07 -0.04 2.10 1.93 1uiuB1 ARG 1365 H -0.00 0.41 -0.15 -0.55 8.46 8.17 1uiuB1 ARG 1365 HA -0.01 0.20 0.46 -0.75 4.34 4.24 1uiuB1 ARG 1365 HB2 -0.00 0.06 0.17 -0.04 1.90 2.10 1uiuB1 ARG 1365 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 1uiuB1 ARG 1365 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 1uiuB1 ARG 1365 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1uiuB1 ARG 1365 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1uiuB1 ARG 1365 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1uiuB1 GLN 1366 H 0.01 0.42 -0.24 -0.55 8.47 8.12 1uiuB1 GLN 1366 HA 0.01 -0.00 0.51 -0.75 4.36 4.12 1uiuB1 GLN 1366 HB2 0.04 0.30 0.21 -0.04 2.15 2.66 1uiuB1 GLN 1366 HB3 0.03 -0.11 0.14 -0.04 2.02 2.04 1uiuB1 GLN 1366 HG2 0.02 0.18 0.10 -0.04 2.40 2.66 1uiuB1 GLN 1366 HG3 0.04 -0.09 0.06 -0.04 2.39 2.36 1uiuB1 GLN 1366 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1uiuB1 GLN 1366 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 1uiuB1 ILE 1367 H -0.00 0.37 -0.47 -0.55 8.25 7.60 1uiuB1 ILE 1367 HA -0.01 0.11 0.83 -0.75 4.18 4.35 1uiuB1 ILE 1367 HB -0.00 0.09 0.06 -0.04 1.89 2.00 1uiuB1 ILE 1367 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.35 1uiuB1 ILE 1367 HG13 -0.02 0.03 0.07 -0.04 1.21 1.25 1uiuB1 ILE 1367 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.75 1uiuB1 ILE 1367 HD13 -0.00 -0.05 -0.10 -0.04 0.88 0.69 1uiuB1 GLY 1368 H -0.01 0.24 -0.10 -0.55 8.43 8.01 1uiuB1 GLY 1368 HA2 0.00 0.42 0.43 -0.51 4.01 4.36 1uiuB1 GLY 1368 HA3 0.00 0.04 0.58 -0.51 4.01 4.12 1uiuB1 ALA 1369 H -0.04 0.41 0.12 -0.55 8.40 8.35 1uiuB1 ALA 1369 HA -0.10 0.27 1.08 -0.75 4.34 4.84 1uiuB1 ALA 1369 HB3 -0.13 -0.01 -0.10 -0.04 1.41 1.12 1uiuB1 ASP 1370 H -0.05 0.80 0.30 -0.55 8.40 8.90 1uiuB1 ASP 1370 HA -0.01 0.11 0.79 -0.75 4.63 4.76 1uiuB1 ASP 1370 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 1uiuB1 ASP 1370 HB3 -0.01 -0.01 0.19 -0.04 2.70 2.83 1uiuB1 VAL 1371 H -0.01 0.23 0.12 -0.55 8.24 8.04 1uiuB1 VAL 1371 HA -0.01 0.29 1.13 -0.75 4.13 4.79 1uiuB1 VAL 1371 HB -0.02 0.02 -0.12 -0.04 2.12 1.96 1uiuB1 VAL 1371 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.72 1uiuB1 VAL 1371 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 1uiuB1 SER 1372 H 0.02 0.68 0.42 -0.55 8.46 9.04 1uiuB1 SER 1372 HA 0.04 0.10 0.60 -0.75 4.49 4.48 1uiuB1 SER 1372 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1uiuB1 SER 1372 HB3 0.03 0.01 -0.12 -0.04 3.93 3.82 1uiuB1 LEU 1373 H 0.08 0.17 0.20 -0.55 8.37 8.28 1uiuB1 LEU 1373 HA 0.27 0.26 0.78 -0.75 4.35 4.91 1uiuB1 LEU 1373 HB2 0.16 -0.02 0.17 -0.04 1.64 1.91 1uiuB1 LEU 1373 HB3 0.42 -0.05 -0.05 -0.04 1.64 1.91 1uiuB1 LEU 1373 HG 0.23 -0.03 -0.13 -0.04 1.64 1.67 1uiuB1 LEU 1373 HD13 0.10 0.08 -0.30 -0.04 0.93 0.77 1uiuB1 LEU 1373 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 1uiuB1 ILE 1374 H 0.08 0.78 0.26 -0.55 8.25 8.82 1uiuB1 ILE 1374 HA -0.09 0.20 0.99 -0.75 4.18 4.52 1uiuB1 ILE 1374 HB -0.07 -0.07 0.15 -0.04 1.89 1.86 1uiuB1 ILE 1374 HG12 0.03 -0.07 -0.54 -0.04 1.49 0.86 1uiuB1 ILE 1374 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.02 1uiuB1 ILE 1374 HG23 -0.06 -0.00 -0.10 -0.04 0.93 0.72 1uiuB1 ILE 1374 HD13 0.00 0.02 -0.12 -0.04 0.88 0.74 1uiuB1 GLY 1375 H -0.33 0.21 0.02 -0.55 8.43 7.79 1uiuB1 GLY 1375 HA2 -1.05 0.34 0.97 -0.51 4.01 3.76 1uiuB1 GLY 1375 HA3 -0.64 -0.01 0.33 -0.51 4.01 3.18 1uiuB1 GLU 1376 H -0.24 0.48 0.43 -0.55 8.60 8.73 1uiuB1 GLU 1376 HA -0.08 0.18 0.85 -0.75 4.29 4.48 1uiuB1 GLU 1376 HB2 -0.08 0.05 -0.03 -0.04 2.09 1.99 1uiuB1 GLU 1376 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 1uiuB1 GLU 1376 HG2 -0.05 -0.00 0.01 -0.04 2.34 2.26 1uiuB1 GLU 1376 HG3 -0.10 0.04 -0.44 -0.04 2.34 1.80 1uiuB1 GLU 1377 H -0.04 0.19 0.19 -0.55 8.60 8.39 1uiuB1 GLU 1377 HA -0.03 0.08 0.67 -0.75 4.29 4.26 1uiuB1 GLU 1377 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.16 1uiuB1 GLU 1377 HB3 -0.03 0.11 0.16 -0.04 1.99 2.19 1uiuB1 GLU 1377 HG2 -0.02 0.10 0.14 -0.04 2.34 2.51 1uiuB1 GLU 1377 HG3 -0.02 -0.16 0.10 -0.04 2.34 2.23 1uiuB1 GLU 1378 H -0.03 0.19 0.21 -0.55 8.60 8.42 1uiuB1 GLU 1378 HA 0.08 0.08 0.34 -0.75 4.29 4.04 1uiuB1 GLU 1378 HB2 -0.08 0.01 0.18 -0.04 2.09 2.17 1uiuB1 GLU 1378 HB3 -0.14 0.01 0.13 -0.04 1.99 1.96 1uiuB1 GLU 1378 HG2 -0.58 0.05 -0.10 -0.04 2.34 1.66 1uiuB1 GLU 1378 HG3 -0.37 -0.01 0.06 -0.04 2.34 1.98 1uiuB1 SER 1379 H -0.04 0.07 -0.22 -0.55 8.46 7.72 1uiuB1 SER 1379 HA -0.04 0.13 0.30 -0.75 4.49 4.12 1uiuB1 SER 1379 HB2 -0.03 0.09 0.07 -0.04 3.95 4.04 1uiuB1 SER 1379 HB3 -0.07 0.02 0.07 -0.04 3.93 3.91 1uiuB1 SER 1380 H 0.01 0.12 -0.21 -0.55 8.46 7.83 1uiuB1 SER 1380 HA 0.03 0.11 0.44 -0.75 4.49 4.32 1uiuB1 SER 1380 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1uiuB1 SER 1380 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 1uiuB1 ILE 1381 H 0.07 0.32 -0.18 -0.55 8.25 7.91 1uiuB1 ILE 1381 HA 0.03 0.08 0.44 -0.75 4.18 3.97 1uiuB1 ILE 1381 HB 0.23 0.08 0.06 -0.04 1.89 2.21 1uiuB1 ILE 1381 HG12 0.02 0.06 -0.22 -0.04 1.49 1.31 1uiuB1 ILE 1381 HG13 0.03 -0.10 -0.34 -0.04 1.21 0.76 1uiuB1 ILE 1381 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.63 1uiuB1 ILE 1381 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.75 1uiuB1 TYR 1382 H 0.33 0.50 -0.16 -0.55 8.29 8.40 1uiuB1 TYR 1382 HA -0.01 0.03 0.36 -0.75 4.56 4.19 1uiuB1 TYR 1382 HB2 -0.02 0.04 0.14 -0.04 3.06 3.18 1uiuB1 TYR 1382 HB3 -0.02 0.01 0.08 -0.04 2.98 3.02 1uiuB1 TYR 1382 HD2 -0.04 0.08 0.06 -0.04 7.15 7.20 1uiuB1 TYR 1382 HE2 -0.07 -0.03 0.00 -0.04 6.85 6.71 1uiuB1 ALA 1383 H 0.11 0.38 -0.26 -0.55 8.40 8.09 1uiuB1 ALA 1383 HA 0.08 0.06 0.56 -0.75 4.34 4.28 1uiuB1 ALA 1383 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1uiuB1 ARG 1384 H 0.07 0.45 -0.08 -0.55 8.46 8.34 1uiuB1 ARG 1384 HA 0.12 0.01 0.46 -0.75 4.34 4.17 1uiuB1 ARG 1384 HB2 0.06 -0.01 0.21 -0.04 1.90 2.12 1uiuB1 ARG 1384 HB3 0.19 0.09 -0.02 -0.04 1.80 2.01 1uiuB1 ARG 1384 HG2 0.08 0.09 0.12 -0.04 1.67 1.93 1uiuB1 ARG 1384 HG3 0.06 -0.01 0.08 -0.04 1.67 1.75 1uiuB1 ARG 1384 HD2 0.02 -0.11 -0.08 -0.04 3.22 3.01 1uiuB1 ARG 1384 HD3 0.05 -0.07 0.02 -0.04 3.22 3.18 1uiuB1 GLN 1385 H 0.01 0.55 -0.19 -0.55 8.47 8.30 1uiuB1 GLN 1385 HA 0.08 0.02 0.27 -0.75 4.36 3.98 1uiuB1 GLN 1385 HB2 -0.11 0.12 0.15 -0.04 2.15 2.27 1uiuB1 GLN 1385 HB3 -0.07 -0.13 -0.00 -0.04 2.02 1.77 1uiuB1 GLN 1385 HG2 -0.41 -0.03 -0.03 -0.04 2.40 1.89 1uiuB1 GLN 1385 HG3 -0.28 0.08 -0.01 -0.04 2.39 2.14 1uiuB1 GLN 1385 HE21 -0.51 -0.03 -0.01 -0.04 6.97 6.38 1uiuB1 GLN 1385 HE22 -0.24 -0.01 0.02 -0.04 7.69 7.42 1uiuB1 ARG 1386 H 0.09 0.45 -0.04 -0.55 8.46 8.40 1uiuB1 ARG 1386 HA 0.14 0.34 0.44 -0.75 4.34 4.51 1uiuB1 ARG 1386 HB2 0.10 0.04 0.21 -0.04 1.90 2.22 1uiuB1 ARG 1386 HB3 0.10 -0.02 0.22 -0.04 1.80 2.06 1uiuB1 ARG 1386 HG2 0.08 0.21 0.13 -0.04 1.67 2.04 1uiuB1 ARG 1386 HG3 0.07 -0.02 -0.22 -0.04 1.67 1.47 1uiuB1 ARG 1386 HD2 0.07 -0.04 0.03 -0.04 3.22 3.24 1uiuB1 ARG 1386 HD3 0.06 -0.09 0.05 -0.04 3.22 3.20 1uiuB1 ASP 1387 H 0.12 0.36 -0.48 -0.55 8.40 7.85 1uiuB1 ASP 1387 HA 0.07 0.09 0.41 -0.75 4.63 4.45 1uiuB1 ASP 1387 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 1uiuB1 ASP 1387 HB3 0.04 -0.07 0.05 -0.04 2.70 2.67 1uiuB1 GLY 1388 H 0.20 0.38 -0.33 -0.55 8.43 8.13 1uiuB1 GLY 1388 HA2 -0.06 -0.02 0.21 -0.51 4.01 3.64 1uiuB1 GLY 1388 HA3 -0.09 0.05 0.45 -0.51 4.01 3.91 1uiuB1 ARG 1389 H 0.13 0.41 -0.17 -0.55 8.46 8.28 1uiuB1 ARG 1389 HA -0.08 0.19 0.65 -0.75 4.34 4.34 1uiuB1 ARG 1389 HB2 0.07 -0.02 0.11 -0.04 1.90 2.02 1uiuB1 ARG 1389 HB3 0.05 -0.08 0.12 -0.04 1.80 1.85 1uiuB1 ARG 1389 HG2 -0.02 0.09 -0.10 -0.04 1.67 1.60 1uiuB1 ARG 1389 HG3 0.02 0.06 -0.11 -0.04 1.67 1.60 1uiuB1 ARG 1389 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1uiuB1 ARG 1389 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 1uiuB1 PHE 1390 H -0.42 0.60 -0.01 -0.55 8.34 7.97 1uiuB1 PHE 1390 HA -0.01 -0.02 0.41 -0.75 4.62 4.24 1uiuB1 PHE 1390 HB2 -0.02 0.00 -0.13 -0.04 3.15 2.97 1uiuB1 PHE 1390 HB3 -0.01 0.08 -0.22 -0.04 3.06 2.86 1uiuB1 PHE 1390 HD2 -0.03 0.01 -0.80 -0.04 7.28 6.41 1uiuB1 PHE 1390 HE2 -0.05 0.09 -0.24 -0.04 7.38 7.13 1uiuB1 PHE 1390 HZ -0.06 0.12 -0.10 -0.04 7.32 7.24 1uiuB1 GLY 1391 H 0.13 0.11 0.17 -0.55 8.43 8.28 1uiuB1 GLY 1391 HA2 -0.04 0.19 0.92 -0.51 4.01 4.57 1uiuB1 GLY 1391 HA3 0.02 -0.10 0.50 -0.51 4.01 3.92 1uiuB1 MET 1392 H 0.09 0.52 0.46 -0.55 8.47 8.99 1uiuB1 MET 1392 HA 0.06 0.44 0.89 -0.75 4.52 5.16 1uiuB1 MET 1392 HB2 -0.05 -0.10 0.05 -0.04 2.15 2.02 1uiuB1 MET 1392 HB3 -0.09 -0.01 0.03 -0.04 2.03 1.92 1uiuB1 MET 1392 HG2 -0.03 0.14 -0.13 -0.04 2.63 2.57 1uiuB1 MET 1392 HG3 -0.02 -0.11 -0.35 -0.04 2.56 2.05 1uiuB1 MET 1392 HE3 -0.05 -0.01 -0.24 -0.04 2.10 1.76 1uiuB1 ILE 1393 H -0.09 0.56 0.27 -0.55 8.25 8.44 1uiuB1 ILE 1393 HA -0.04 0.17 0.67 -0.75 4.18 4.24 1uiuB1 ILE 1393 HB -0.41 0.01 -0.17 -0.04 1.89 1.28 1uiuB1 ILE 1393 HG12 -0.13 0.23 -0.00 -0.04 1.49 1.54 1uiuB1 ILE 1393 HG13 -0.03 0.09 0.16 -0.04 1.21 1.39 1uiuB1 ILE 1393 HG23 -0.64 0.02 -0.15 -0.04 0.93 0.12 1uiuB1 ILE 1393 HD13 -0.31 -0.04 -0.07 -0.04 0.88 0.42 1uiuB1 PHE 1394 H 0.23 0.26 0.24 -0.55 8.34 8.52 1uiuB1 PHE 1394 HA 0.04 0.24 0.81 -0.75 4.62 4.96 1uiuB1 PHE 1394 HB2 0.05 -0.09 0.19 -0.04 3.15 3.26 1uiuB1 PHE 1394 HB3 0.03 0.01 0.06 -0.04 3.06 3.11 1uiuB1 PHE 1394 HD2 0.04 0.07 0.02 -0.04 7.28 7.37 1uiuB1 PHE 1394 HE2 -0.12 0.00 -0.13 -0.04 7.38 7.09 1uiuB1 PHE 1394 HZ -0.14 -0.03 -0.24 -0.04 7.32 6.87 1uiuB1 HIS 1395 H 0.22 0.64 0.47 -0.55 8.41 9.19 1uiuB1 HIS 1395 HA 0.07 0.07 0.71 -0.75 4.63 4.73 1uiuB1 HIS 1395 HB2 0.06 0.02 -0.35 -0.04 3.26 2.95 1uiuB1 HIS 1395 HB3 0.08 -0.02 -0.22 -0.04 3.20 3.00 1uiuB1 HIS 1395 HD2 0.34 -0.00 -0.18 -0.04 6.97 7.08 1uiuB1 HIS 1395 HE1 0.04 -0.07 -0.02 -0.04 7.75 7.66 1uiuB1 ARG 1396 H -0.15 0.28 0.21 -0.55 8.46 8.25 1uiuB1 ARG 1396 HA -0.04 0.32 0.75 -0.75 4.34 4.61 1uiuB1 ARG 1396 HB2 0.01 0.08 0.21 -0.04 1.90 2.17 1uiuB1 ARG 1396 HB3 0.03 -0.10 -0.16 -0.04 1.80 1.53 1uiuB1 ARG 1396 HG2 0.04 -0.11 -0.05 -0.04 1.67 1.51 1uiuB1 ARG 1396 HG3 0.07 0.41 -0.13 -0.04 1.67 1.98 1uiuB1 ARG 1396 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1uiuB1 ARG 1396 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1uiuB1 THR 1397 H -0.10 0.25 0.31 -0.55 8.28 8.19 1uiuB1 THR 1397 HA -0.25 0.18 0.80 -0.75 4.39 4.37 1uiuB1 THR 1397 HB -0.11 -0.09 0.18 -0.04 4.32 4.26 1uiuB1 THR 1397 HG23 -0.89 0.07 0.04 -0.04 1.22 0.40 1uiuB1 TRP 1398 H 0.28 0.08 0.14 -0.55 7.97 7.92 1uiuB1 TRP 1398 HA -0.05 0.16 0.14 -0.75 4.62 4.12 1uiuB1 TRP 1398 HB2 0.15 -0.08 -0.00 -0.04 3.23 3.26 1uiuB1 TRP 1398 HB3 -0.31 0.06 0.03 -0.04 3.23 2.97 1uiuB1 TRP 1398 HD1 0.05 0.01 -0.37 -0.04 7.22 6.87 1uiuB1 TRP 1398 HE1 -0.03 0.02 -0.01 -0.04 10.20 10.14 1uiuB1 TRP 1398 HE3 0.12 -0.03 -0.09 -0.04 7.59 7.55 1uiuB1 TRP 1398 HZ2 -0.06 -0.02 -0.01 -0.04 7.44 7.31 1uiuB1 TRP 1398 HZ3 0.33 0.03 -0.07 -0.04 7.13 7.37 1uiuB1 TRP 1398 HH2 0.20 0.07 -0.01 -0.04 7.19 7.41 1uiuB1 GLY 1399 H 0.22 -0.09 -0.11 -0.55 8.43 7.90 1uiuB1 GLY 1399 HA2 0.14 0.32 0.48 -0.51 4.01 4.44 1uiuB1 GLY 1399 HA3 0.18 0.15 0.63 -0.51 4.01 4.46 1uiuB1 ALA 1400 H 0.12 0.25 0.25 -0.55 8.40 8.47 1uiuB1 ALA 1400 HA 0.04 -0.06 0.67 -0.75 4.34 4.23 1uiuB1 ALA 1400 HB3 0.13 0.09 0.20 -0.04 1.41 1.79 1uiuB1 PRO 1401 HA -0.26 0.09 0.38 -0.51 4.44 4.14 1uiuB1 PRO 1401 HB2 -0.53 -0.00 0.13 -0.04 2.28 1.83 1uiuB1 PRO 1401 HB3 -2.19 0.05 0.04 -0.04 2.02 -0.12 1uiuB1 PRO 1401 HG2 -0.50 0.04 -0.11 -0.04 2.03 1.42 1uiuB1 PRO 1401 HG3 -0.59 0.09 -0.02 -0.04 2.03 1.47 1uiuB1 PRO 1401 HD2 -0.72 0.05 0.09 -0.04 3.68 3.07 1uiuB1 PRO 1401 HD3 -0.30 0.11 0.33 -0.04 3.65 3.75 1uiuB1 TYR 1402 H 0.24 0.51 0.11 -0.55 8.29 8.59 1uiuB1 TYR 1402 HA 0.08 0.13 0.57 -0.75 4.56 4.59 1uiuB1 TYR 1402 HB2 0.40 0.06 -0.08 -0.04 3.06 3.40 1uiuB1 TYR 1402 HB3 0.54 -0.17 0.01 -0.04 2.98 3.32 1uiuB1 TYR 1402 HD2 0.37 0.07 -0.20 -0.04 7.15 7.35 1uiuB1 TYR 1402 HE2 0.32 0.00 -0.05 -0.04 6.85 7.09 1uiuB1 ASP 1403 H 0.14 0.28 -0.14 -0.55 8.40 8.13 1uiuB1 ASP 1403 HA -0.14 -0.01 0.78 -0.75 4.63 4.50 1uiuB1 ASP 1403 HB2 -0.02 0.07 -0.05 -0.04 2.71 2.67 1uiuB1 ASP 1403 HB3 -0.40 0.07 -0.02 -0.04 2.70 2.31 1uiuB1 PRO 1404 HA -0.79 -0.05 0.37 -0.51 4.44 3.46 1uiuB1 PRO 1404 HB2 -0.44 -0.00 -0.07 -0.04 2.28 1.73 1uiuB1 PRO 1404 HB3 -1.11 0.04 -0.01 -0.04 2.02 0.91 1uiuB1 PRO 1404 HG2 -0.74 -0.01 -0.05 -0.04 2.03 1.18 1uiuB1 PRO 1404 HG3 -0.69 0.19 -0.02 -0.04 2.03 1.48 1uiuB1 PRO 1404 HD2 -0.04 0.06 0.22 -0.04 3.68 3.88 1uiuB1 PRO 1404 HD3 -0.24 0.32 0.17 -0.04 3.65 3.85 1uiuB1 HIS 1405 H 0.09 0.26 -0.21 -0.55 8.41 8.01 1uiuB1 HIS 1405 HA 0.16 0.04 0.15 -0.75 4.63 4.22 1uiuB1 HIS 1405 HB2 -0.02 0.02 0.04 -0.04 3.26 3.26 1uiuB1 HIS 1405 HB3 0.06 0.05 0.03 -0.04 3.20 3.29 1uiuB1 HIS 1405 HD2 0.04 -0.04 -0.15 -0.04 6.97 6.78 1uiuB1 HIS 1405 HE1 -0.07 0.14 -0.01 -0.04 7.75 7.77 1uiuB1 ALA 1406 H -0.45 0.81 0.01 -0.55 8.40 8.22 1uiuB1 ALA 1406 HA -0.12 0.08 0.34 -0.75 4.34 3.88 1uiuB1 ALA 1406 HB3 0.10 0.01 0.11 -0.04 1.41 1.58 1uiuB1 PHE 1407 H -0.25 0.17 -0.04 -0.55 8.34 7.67 1uiuB1 PHE 1407 HA -1.44 0.06 0.53 -0.75 4.62 3.02 1uiuB1 PHE 1407 HB2 -0.61 -0.13 0.10 -0.04 3.15 2.47 1uiuB1 PHE 1407 HB3 -0.02 0.06 0.10 -0.04 3.06 3.16 1uiuB1 PHE 1407 HD2 -0.44 0.01 -0.09 -0.04 7.28 6.72 1uiuB1 PHE 1407 HE2 -0.27 0.08 -0.10 -0.04 7.38 7.05 1uiuB1 PHE 1407 HZ -0.08 0.01 -0.14 -0.04 7.32 7.07 1uiuB1 LEU 1408 H 0.10 0.54 -0.16 -0.55 8.37 8.30 1uiuB1 LEU 1408 HA 0.10 0.02 0.34 -0.75 4.35 4.06 1uiuB1 LEU 1408 HB2 0.18 0.09 0.02 -0.04 1.64 1.89 1uiuB1 LEU 1408 HB3 0.18 -0.02 -0.05 -0.04 1.64 1.72 1uiuB1 LEU 1408 HG 0.27 0.14 0.03 -0.04 1.64 2.03 1uiuB1 LEU 1408 HD13 0.32 -0.01 -0.10 -0.04 0.93 1.10 1uiuB1 LEU 1408 HD23 0.39 -0.02 -0.10 -0.04 0.89 1.12 1uiuB1 SER 1409 H 0.02 0.46 -0.12 -0.55 8.46 8.27 1uiuB1 SER 1409 HA 0.09 0.01 0.32 -0.75 4.49 4.15 1uiuB1 SER 1409 HB2 0.14 0.10 0.17 -0.04 3.95 4.32 1uiuB1 SER 1409 HB3 0.07 0.08 0.22 -0.04 3.93 4.26 1uiuB1 SER 1410 H -0.11 0.41 -0.33 -0.55 8.46 7.89 1uiuB1 SER 1410 HA 0.18 0.02 0.29 -0.75 4.49 4.24 1uiuB1 SER 1410 HB2 0.38 0.01 0.12 -0.04 3.95 4.42 1uiuB1 SER 1410 HB3 -0.27 0.19 0.20 -0.04 3.93 4.01 1uiuB1 MET 1411 H -0.10 0.39 -0.22 -0.55 8.47 7.99 1uiuB1 MET 1411 HA 0.09 -0.15 0.42 -0.75 4.52 4.13 1uiuB1 MET 1411 HB2 0.06 0.30 0.04 -0.04 2.15 2.52 1uiuB1 MET 1411 HB3 0.10 -0.03 -0.05 -0.04 2.03 2.00 1uiuB1 MET 1411 HG2 -0.02 -0.12 -0.04 -0.04 2.63 2.41 1uiuB1 MET 1411 HG3 -0.24 0.21 0.05 -0.04 2.56 2.54 1uiuB1 MET 1411 HE3 0.45 -0.04 -0.15 -0.04 2.10 2.32 1uiuB1 ARG 1412 H 0.10 0.47 -0.48 -0.55 8.46 8.00 1uiuB1 ARG 1412 HA 0.27 0.12 0.48 -0.75 4.34 4.46 1uiuB1 ARG 1412 HB2 0.05 0.06 -0.00 -0.04 1.90 1.97 1uiuB1 ARG 1412 HB3 0.08 -0.07 0.09 -0.04 1.80 1.86 1uiuB1 ARG 1412 HG2 0.11 -0.09 -0.04 -0.04 1.67 1.61 1uiuB1 ARG 1412 HG3 0.09 0.15 0.00 -0.04 1.67 1.87 1uiuB1 ARG 1412 HD2 0.06 -0.04 0.00 -0.04 3.22 3.21 1uiuB1 ARG 1412 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.18 1uiuB1 VAL 1413 H 0.03 0.39 -0.19 -0.55 8.24 7.93 1uiuB1 VAL 1413 HA -0.26 0.16 0.61 -0.75 4.13 3.88 1uiuB1 VAL 1413 HB -0.42 -0.02 0.20 -0.04 2.12 1.83 1uiuB1 VAL 1413 HG13 -0.37 -0.06 -0.08 -0.04 0.97 0.42 1uiuB1 VAL 1413 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1uiuB1 PRO 1414 HA -2.00 0.09 0.22 -0.51 4.44 2.24 1uiuB1 PRO 1414 HB2 -0.28 -0.02 0.00 -0.04 2.28 1.94 1uiuB1 PRO 1414 HB3 -0.38 0.04 0.08 -0.04 2.02 1.71 1uiuB1 PRO 1414 HG2 -0.27 -0.01 0.09 -0.04 2.03 1.80 1uiuB1 PRO 1414 HG3 -0.58 0.07 0.10 -0.04 2.03 1.59 1uiuB1 PRO 1414 HD2 -0.31 0.02 0.22 -0.04 3.68 3.57 1uiuB1 PRO 1414 HD3 -0.47 0.49 0.43 -0.04 3.65 4.06 1uiuB1 SER 1415 H -0.27 0.03 -0.31 -0.55 8.46 7.36 1uiuB1 SER 1415 HA 0.04 0.61 1.63 -0.75 4.49 6.01 1uiuB1 SER 1415 HB2 -0.05 -0.09 0.05 -0.04 3.95 3.82 1uiuB1 SER 1415 HB3 0.04 -0.05 0.22 -0.04 3.93 4.10 1uiuB1 HIS 1416 H 0.04 0.53 -0.04 -0.55 8.41 8.39 1uiuB1 HIS 1416 HA 0.08 0.11 0.73 -0.75 4.63 4.80 1uiuB1 HIS 1416 HB2 0.11 0.20 0.12 -0.04 3.26 3.65 1uiuB1 HIS 1416 HB3 0.12 -0.18 0.07 -0.04 3.20 3.16 1uiuB1 HIS 1416 HD2 0.07 0.10 -0.24 -0.04 6.97 6.85 1uiuB1 HIS 1416 HE1 0.19 0.01 0.00 -0.04 7.75 7.91 1uiuB1 ALA 1417 H 0.14 0.08 0.05 -0.55 8.40 8.11 1uiuB1 ALA 1417 HA 0.22 0.37 0.33 -0.75 4.34 4.50 1uiuB1 ALA 1417 HB3 -0.10 -0.02 0.02 -0.04 1.41 1.27 1uiuB1 ASP 1418 H 0.15 0.07 -0.15 -0.55 8.40 7.91 1uiuB1 ASP 1418 HA 0.07 0.09 0.33 -0.75 4.63 4.37 1uiuB1 ASP 1418 HB2 0.09 0.01 -0.02 -0.04 2.71 2.75 1uiuB1 ASP 1418 HB3 0.11 0.06 -0.07 -0.04 2.70 2.76 1uiuB1 PHE 1419 H 0.29 0.06 -0.32 -0.55 8.34 7.82 1uiuB1 PHE 1419 HA 0.04 0.14 0.48 -0.75 4.62 4.52 1uiuB1 PHE 1419 HB2 0.04 0.08 -0.24 -0.04 3.15 2.99 1uiuB1 PHE 1419 HB3 0.06 0.09 -0.08 -0.04 3.06 3.09 1uiuB1 PHE 1419 HD2 0.02 0.14 -0.17 -0.04 7.28 7.23 1uiuB1 PHE 1419 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1uiuB1 PHE 1419 HZ 0.00 -0.05 -0.03 -0.04 7.32 7.19 1uiuB1 GLN 1420 H 0.27 0.48 -0.18 -0.55 8.47 8.50 1uiuB1 GLN 1420 HA 0.01 0.03 0.35 -0.75 4.36 3.99 1uiuB1 GLN 1420 HB2 0.19 0.06 0.08 -0.04 2.15 2.44 1uiuB1 GLN 1420 HB3 0.03 -0.07 -0.04 -0.04 2.02 1.90 1uiuB1 GLN 1420 HG2 0.26 0.13 -0.06 -0.04 2.40 2.69 1uiuB1 GLN 1420 HG3 0.15 0.06 -0.24 -0.04 2.39 2.32 1uiuB1 GLN 1420 HE21 0.24 -0.15 0.01 -0.04 6.97 7.02 1uiuB1 GLN 1420 HE22 0.29 0.51 0.14 -0.04 7.69 8.58 1uiuB1 ALA 1421 H 0.10 0.53 -0.18 -0.55 8.40 8.31 1uiuB1 ALA 1421 HA -0.10 -0.05 0.38 -0.75 4.34 3.81 1uiuB1 ALA 1421 HB3 0.13 0.06 0.00 -0.04 1.41 1.55 1uiuB1 GLN 1422 H -0.11 0.47 -0.48 -0.55 8.47 7.80 1uiuB1 GLN 1422 HA -0.11 0.09 0.86 -0.75 4.36 4.44 1uiuB1 GLN 1422 HB2 -0.13 0.19 0.13 -0.04 2.15 2.30 1uiuB1 GLN 1422 HB3 -0.09 -0.16 0.16 -0.04 2.02 1.89 1uiuB1 GLN 1422 HG2 -0.09 -0.07 0.02 -0.04 2.40 2.22 1uiuB1 GLN 1422 HG3 -0.08 0.04 -0.06 -0.04 2.39 2.25 1uiuB1 GLN 1422 HE21 0.18 -0.08 -0.08 -0.04 6.97 6.95 1uiuB1 GLN 1422 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 1uiuB1 GLN 1423 H -0.16 0.45 -0.31 -0.55 8.47 7.90 1uiuB1 GLN 1423 HA -0.22 0.05 0.25 -0.75 4.36 3.68 1uiuB1 GLN 1423 HB2 -0.13 0.07 0.07 -0.04 2.15 2.12 1uiuB1 GLN 1423 HB3 -0.13 -0.07 0.04 -0.04 2.02 1.82 1uiuB1 GLN 1423 HG2 -0.35 0.25 0.14 -0.04 2.40 2.40 1uiuB1 GLN 1423 HG3 -0.16 -0.05 0.05 -0.04 2.39 2.19 1uiuB1 GLN 1423 HE21 -1.17 -0.11 -0.08 -0.04 6.97 5.57 1uiuB1 GLN 1423 HE22 -1.35 0.40 -0.07 -0.04 7.69 6.62 1uiuB1 GLY 1424 H -0.10 0.05 -0.56 -0.55 8.43 7.27 1uiuB1 GLY 1424 HA2 -0.06 0.06 0.60 -0.51 4.01 4.10 1uiuB1 GLY 1424 HA3 -0.06 0.41 0.17 -0.51 4.01 4.02 1uiuB1 LEU 1425 H -0.08 0.46 -0.34 -0.55 8.37 7.86 1uiuB1 LEU 1425 HA -0.04 0.15 0.65 -0.75 4.35 4.35 1uiuB1 LEU 1425 HB2 -0.05 0.01 0.10 -0.04 1.64 1.66 1uiuB1 LEU 1425 HB3 -0.03 -0.17 -0.00 -0.04 1.64 1.40 1uiuB1 LEU 1425 HG -0.08 0.02 0.02 -0.04 1.64 1.57 1uiuB1 LEU 1425 HD13 -0.05 0.00 0.01 -0.04 0.93 0.84 1uiuB1 LEU 1425 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1uiuB1 ALA 1426 H -0.02 0.19 0.21 -0.55 8.40 8.24 1uiuB1 ALA 1426 HA -0.02 0.13 0.33 -0.75 4.34 4.04 1uiuB1 ALA 1426 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 1uiuB1 ASP 1427 H -0.01 0.05 -0.30 -0.55 8.40 7.59 1uiuB1 ASP 1427 HA 0.00 0.05 0.47 -0.75 4.63 4.40 1uiuB1 ASP 1427 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.67 1uiuB1 ASP 1427 HB3 0.00 0.07 -0.19 -0.04 2.70 2.54 1uiuB1 LYS 1428 H -0.03 0.59 -0.31 -0.55 8.42 8.12 1uiuB1 LYS 1428 HA -0.01 -0.02 0.22 -0.75 4.32 3.76 1uiuB1 LYS 1428 HB2 -0.08 0.15 0.14 -0.04 1.87 2.03 1uiuB1 LYS 1428 HB3 -0.08 0.12 0.11 -0.04 1.79 1.90 1uiuB1 LYS 1428 HG2 -0.25 0.09 -0.11 -0.04 1.46 1.14 1uiuB1 LYS 1428 HG3 -0.07 -0.08 -0.29 -0.04 1.46 0.98 1uiuB1 LYS 1428 HD2 -0.01 -0.18 0.04 -0.04 1.69 1.50 1uiuB1 LYS 1428 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 1uiuB1 LYS 1428 HE2 -0.32 0.13 -0.01 -0.04 2.99 2.75 1uiuB1 LYS 1428 HE3 -0.08 -0.03 -0.06 -0.04 2.99 2.77 1uiuB1 PRO 1429 HA 0.04 0.10 0.44 -0.51 4.44 4.51 1uiuB1 PRO 1429 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 1uiuB1 PRO 1429 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 1uiuB1 PRO 1429 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 1uiuB1 PRO 1429 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1uiuB1 PRO 1429 HD2 -0.00 0.13 -0.08 -0.04 3.68 3.69 1uiuB1 PRO 1429 HD3 -0.02 0.19 0.07 -0.04 3.65 3.85 1uiuB1 LEU 1430 H 0.02 0.21 -0.26 -0.55 8.37 7.80 1uiuB1 LEU 1430 HA 0.02 0.03 0.55 -0.75 4.35 4.20 1uiuB1 LEU 1430 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 1uiuB1 LEU 1430 HB3 0.02 0.13 0.12 -0.04 1.64 1.88 1uiuB1 LEU 1430 HG 0.02 0.01 -0.19 -0.04 1.64 1.44 1uiuB1 LEU 1430 HD13 0.02 -0.02 0.05 -0.04 0.93 0.93 1uiuB1 LEU 1430 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1uiuB1 ILE 1431 H 0.03 0.66 0.00 -0.55 8.25 8.39 1uiuB1 ILE 1431 HA 0.05 -0.03 0.42 -0.75 4.18 3.87 1uiuB1 ILE 1431 HB 0.04 0.16 0.10 -0.04 1.89 2.14 1uiuB1 ILE 1431 HG12 0.06 -0.04 0.02 -0.04 1.49 1.50 1uiuB1 ILE 1431 HG13 0.04 0.04 0.04 -0.04 1.21 1.28 1uiuB1 ILE 1431 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1uiuB1 ILE 1431 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 1uiuB1 ASP 1432 H 0.05 0.60 -0.24 -0.55 8.40 8.26 1uiuB1 ASP 1432 HA 0.08 0.03 0.24 -0.75 4.63 4.22 1uiuB1 ASP 1432 HB2 0.08 0.07 0.12 -0.04 2.71 2.94 1uiuB1 ASP 1432 HB3 0.09 -0.04 0.01 -0.04 2.70 2.72 1uiuB1 LYS 1433 H 0.04 0.49 -0.20 -0.55 8.42 8.20 1uiuB1 LYS 1433 HA 0.04 0.01 0.44 -0.75 4.32 4.05 1uiuB1 LYS 1433 HB2 0.03 0.14 0.18 -0.04 1.87 2.18 1uiuB1 LYS 1433 HB3 0.03 0.09 0.18 -0.04 1.79 2.05 1uiuB1 LYS 1433 HG2 0.02 -0.06 -0.10 -0.04 1.46 1.28 1uiuB1 LYS 1433 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1uiuB1 LYS 1433 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1uiuB1 LYS 1433 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1uiuB1 LYS 1433 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1uiuB1 LYS 1433 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1uiuB1 GLU 1434 H 0.03 0.65 -0.17 -0.55 8.60 8.57 1uiuB1 GLU 1434 HA 0.00 -0.03 0.36 -0.75 4.29 3.86 1uiuB1 GLU 1434 HB2 0.03 0.14 0.12 -0.04 2.09 2.34 1uiuB1 GLU 1434 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 1uiuB1 GLU 1434 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.22 1uiuB1 GLU 1434 HG3 0.02 0.24 0.05 -0.04 2.34 2.61 1uiuB1 ILE 1435 H 0.05 0.62 -0.16 -0.55 8.25 8.21 1uiuB1 ILE 1435 HA 0.05 -0.03 0.49 -0.75 4.18 3.94 1uiuB1 ILE 1435 HB 0.08 0.15 0.08 -0.04 1.89 2.16 1uiuB1 ILE 1435 HG12 0.14 -0.11 -0.08 -0.04 1.49 1.39 1uiuB1 ILE 1435 HG13 0.10 0.03 -0.03 -0.04 1.21 1.27 1uiuB1 ILE 1435 HG23 0.10 0.02 -0.30 -0.04 0.93 0.71 1uiuB1 ILE 1435 HD13 0.11 0.05 -0.17 -0.04 0.88 0.83 1uiuB1 GLY 1436 H 0.05 0.51 -0.24 -0.55 8.43 8.20 1uiuB1 GLY 1436 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 1uiuB1 GLY 1436 HA3 0.04 0.09 0.29 -0.51 4.01 3.93 1uiuB1 GLU 1437 H 0.02 0.41 -0.21 -0.55 8.60 8.27 1uiuB1 GLU 1437 HA 0.02 0.04 0.36 -0.75 4.29 3.96 1uiuB1 GLU 1437 HB2 -0.02 0.12 0.09 -0.04 2.09 2.24 1uiuB1 GLU 1437 HB3 -0.02 -0.09 -0.06 -0.04 1.99 1.78 1uiuB1 GLU 1437 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.24 1uiuB1 GLU 1437 HG3 0.01 0.13 0.01 -0.04 2.34 2.45 1uiuB1 VAL 1438 H -0.04 0.49 -0.23 -0.55 8.24 7.90 1uiuB1 VAL 1438 HA -0.17 -0.01 0.25 -0.75 4.13 3.44 1uiuB1 VAL 1438 HB -0.68 -0.06 0.08 -0.04 2.12 1.43 1uiuB1 VAL 1438 HG13 -0.31 0.09 0.00 -0.04 0.97 0.70 1uiuB1 VAL 1438 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.81 1uiuB1 LEU 1439 H 0.04 0.38 -0.50 -0.55 8.37 7.74 1uiuB1 LEU 1439 HA 0.07 -0.01 0.25 -0.75 4.35 3.90 1uiuB1 LEU 1439 HB2 0.12 0.26 0.10 -0.04 1.64 2.08 1uiuB1 LEU 1439 HB3 0.23 -0.04 -0.07 -0.04 1.64 1.72 1uiuB1 LEU 1439 HG 0.42 -0.09 0.01 -0.04 1.64 1.93 1uiuB1 LEU 1439 HD13 0.13 -0.00 -0.00 -0.04 0.93 1.01 1uiuB1 LEU 1439 HD23 0.16 0.03 -0.06 -0.04 0.89 0.98 1uiuB1 ALA 1440 H 0.05 0.33 -0.71 -0.55 8.40 7.53 1uiuB1 ALA 1440 HA 0.11 0.18 0.81 -0.75 4.34 4.68 1uiuB1 ALA 1440 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.44 1uiuB1 THR 1441 H -0.06 0.38 -0.17 -0.55 8.28 7.89 1uiuB1 THR 1441 HA -0.06 0.05 0.68 -0.75 4.39 4.30 1uiuB1 THR 1441 HB -0.10 0.21 0.04 -0.04 4.32 4.42 1uiuB1 THR 1441 HG23 -0.29 0.09 0.00 -0.04 1.22 0.99 1uiuB1 HIS 1442 H 0.03 0.03 0.21 -0.55 8.41 8.13 1uiuB1 HIS 1442 HA -0.03 0.32 1.06 -0.75 4.63 5.22 1uiuB1 HIS 1442 HB2 0.02 -0.03 0.10 -0.04 3.26 3.31 1uiuB1 HIS 1442 HB3 0.06 -0.04 0.07 -0.04 3.20 3.24 1uiuB1 HIS 1442 HD2 0.05 0.07 -0.08 -0.04 6.97 6.96 1uiuB1 HIS 1442 HE1 0.27 -0.05 -0.13 -0.04 7.75 7.81 1uiuB1 ASP 1443 H 0.02 0.04 0.13 -0.55 8.40 8.04 1uiuB1 ASP 1443 HA 0.03 0.11 0.58 -0.75 4.63 4.60 1uiuB1 ASP 1443 HB2 0.02 0.11 0.16 -0.04 2.71 2.96 1uiuB1 ASP 1443 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.81 1uiuB1 GLU 1444 H 0.03 0.21 0.23 -0.55 8.60 8.53 1uiuB1 GLU 1444 HA 0.01 0.15 0.30 -0.75 4.29 4.00 1uiuB1 GLU 1444 HB2 0.04 -0.03 0.18 -0.04 2.09 2.24 1uiuB1 GLU 1444 HB3 0.06 0.03 -0.02 -0.04 1.99 2.03 1uiuB1 GLU 1444 HG2 0.06 0.08 0.08 -0.04 2.34 2.52 1uiuB1 GLU 1444 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 1uiuB1 THR 1445 H 0.02 0.05 -0.23 -0.55 8.28 7.56 1uiuB1 THR 1445 HA 0.04 0.13 0.42 -0.75 4.39 4.22 1uiuB1 THR 1445 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1uiuB1 THR 1445 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1uiuB1 GLN 1446 H -0.02 0.07 -0.13 -0.55 8.47 7.85 1uiuB1 GLN 1446 HA -0.02 0.07 0.31 -0.75 4.36 3.96 1uiuB1 GLN 1446 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.15 1uiuB1 GLN 1446 HB3 -0.04 0.01 0.09 -0.04 2.02 2.03 1uiuB1 GLN 1446 HG2 -0.03 0.02 -0.02 -0.04 2.40 2.33 1uiuB1 GLN 1446 HG3 -0.07 0.04 -0.16 -0.04 2.39 2.16 1uiuB1 GLN 1446 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1uiuB1 GLN 1446 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.62 1uiuB1 ARG 1447 H -0.10 0.57 -0.24 -0.55 8.46 8.14 1uiuB1 ARG 1447 HA -0.30 0.05 0.46 -0.75 4.34 3.79 1uiuB1 ARG 1447 HB2 -0.29 0.05 -0.11 -0.04 1.90 1.51 1uiuB1 ARG 1447 HB3 -0.21 0.02 0.03 -0.04 1.80 1.60 1uiuB1 ARG 1447 HG2 -0.82 -0.03 -0.13 -0.04 1.67 0.65 1uiuB1 ARG 1447 HG3 -0.63 -0.04 0.02 -0.04 1.67 0.98 1uiuB1 ARG 1447 HD2 -1.41 0.05 0.01 -0.04 3.22 1.82 1uiuB1 ARG 1447 HD3 -0.65 0.12 -0.07 -0.04 3.22 2.57 1uiuB1 GLN 1448 H 0.02 0.60 -0.05 -0.55 8.47 8.48 1uiuB1 GLN 1448 HA 0.26 0.04 0.49 -0.75 4.36 4.39 1uiuB1 GLN 1448 HB2 0.25 0.01 0.14 -0.04 2.15 2.51 1uiuB1 GLN 1448 HB3 0.10 0.06 0.16 -0.04 2.02 2.31 1uiuB1 GLN 1448 HG2 0.11 -0.01 -0.04 -0.04 2.40 2.41 1uiuB1 GLN 1448 HG3 0.12 -0.04 -0.33 -0.04 2.39 2.10 1uiuB1 GLN 1448 HE21 0.25 0.48 0.12 -0.04 6.97 7.77 1uiuB1 GLN 1448 HE22 0.24 -0.20 0.15 -0.04 7.69 7.83 1uiuB1 ALA 1449 H 0.01 0.56 -0.18 -0.55 8.40 8.25 1uiuB1 ALA 1449 HA 0.04 0.00 0.32 -0.75 4.34 3.95 1uiuB1 ALA 1449 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1uiuB1 LEU 1450 H -0.09 0.57 -0.15 -0.55 8.37 8.16 1uiuB1 LEU 1450 HA -0.03 -0.00 0.45 -0.75 4.35 4.01 1uiuB1 LEU 1450 HB2 -0.20 0.20 0.25 -0.04 1.64 1.85 1uiuB1 LEU 1450 HB3 -0.24 0.01 0.04 -0.04 1.64 1.41 1uiuB1 LEU 1450 HG -0.11 0.10 0.02 -0.04 1.64 1.61 1uiuB1 LEU 1450 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.84 1uiuB1 LEU 1450 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 1uiuB1 TYR 1451 H -0.20 0.63 -0.01 -0.55 8.29 8.16 1uiuB1 TYR 1451 HA 0.04 -0.05 0.43 -0.75 4.56 4.22 1uiuB1 TYR 1451 HB2 0.00 0.15 0.21 -0.04 3.06 3.38 1uiuB1 TYR 1451 HB3 0.07 0.07 -0.04 -0.04 2.98 3.04 1uiuB1 TYR 1451 HD2 -0.34 -0.05 -0.07 -0.04 7.15 6.66 1uiuB1 TYR 1451 HE2 -0.29 -0.01 -0.11 -0.04 6.85 6.39 1uiuB1 ARG 1452 H 0.15 0.76 -0.12 -0.55 8.46 8.70 1uiuB1 ARG 1452 HA 0.12 -0.00 0.47 -0.75 4.34 4.17 1uiuB1 ARG 1452 HB2 0.09 0.01 0.06 -0.04 1.90 2.02 1uiuB1 ARG 1452 HB3 0.07 0.10 0.14 -0.04 1.80 2.08 1uiuB1 ARG 1452 HG2 0.06 0.00 -0.24 -0.04 1.67 1.45 1uiuB1 ARG 1452 HG3 0.06 -0.08 0.00 -0.04 1.67 1.61 1uiuB1 ARG 1452 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 1uiuB1 ARG 1452 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 1uiuB1 ASP 1453 H 0.07 0.57 -0.25 -0.55 8.40 8.24 1uiuB1 ASP 1453 HA 0.06 -0.02 0.28 -0.75 4.63 4.20 1uiuB1 ASP 1453 HB2 0.04 0.07 0.14 -0.04 2.71 2.91 1uiuB1 ASP 1453 HB3 0.04 0.08 0.17 -0.04 2.70 2.95 1uiuB1 ILE 1454 H 0.11 0.62 -0.05 -0.55 8.25 8.38 1uiuB1 ILE 1454 HA 0.10 0.00 0.29 -0.75 4.18 3.82 1uiuB1 ILE 1454 HB 0.17 -0.05 -0.04 -0.04 1.89 1.94 1uiuB1 ILE 1454 HG12 0.16 0.25 0.32 -0.04 1.49 2.18 1uiuB1 ILE 1454 HG13 0.27 0.01 0.11 -0.04 1.21 1.55 1uiuB1 ILE 1454 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 1uiuB1 ILE 1454 HD13 0.20 -0.04 -0.17 -0.04 0.88 0.83 1uiuB1 LEU 1455 H 0.17 0.68 -0.09 -0.55 8.37 8.58 1uiuB1 LEU 1455 HA 0.19 0.00 0.42 -0.75 4.35 4.21 1uiuB1 LEU 1455 HB2 0.14 0.12 0.07 -0.04 1.64 1.93 1uiuB1 LEU 1455 HB3 0.15 -0.09 0.01 -0.04 1.64 1.67 1uiuB1 LEU 1455 HG 0.22 0.16 0.04 -0.04 1.64 2.01 1uiuB1 LEU 1455 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.93 1uiuB1 LEU 1455 HD23 0.35 -0.04 -0.08 -0.04 0.89 1.08 1uiuB1 THR 1456 H 0.11 0.65 -0.16 -0.55 8.28 8.33 1uiuB1 THR 1456 HA 0.11 -0.01 0.57 -0.75 4.39 4.31 1uiuB1 THR 1456 HB 0.07 0.11 0.15 -0.04 4.32 4.61 1uiuB1 THR 1456 HG23 0.07 -0.03 -0.04 -0.04 1.22 1.18 1uiuB1 ARG 1457 H 0.09 0.59 -0.13 -0.55 8.46 8.46 1uiuB1 ARG 1457 HA 0.06 -0.00 0.38 -0.75 4.34 4.03 1uiuB1 ARG 1457 HB2 0.07 0.12 0.16 -0.04 1.90 2.21 1uiuB1 ARG 1457 HB3 0.05 -0.07 0.06 -0.04 1.80 1.80 1uiuB1 ARG 1457 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 1uiuB1 ARG 1457 HG3 0.06 0.11 0.09 -0.04 1.67 1.88 1uiuB1 ARG 1457 HD2 0.05 0.05 -0.07 -0.04 3.22 3.21 1uiuB1 ARG 1457 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.15 1uiuB1 LEU 1458 H 0.13 0.44 -0.26 -0.55 8.37 8.13 1uiuB1 LEU 1458 HA 0.08 0.02 0.12 -0.75 4.35 3.83 1uiuB1 LEU 1458 HB2 0.21 0.08 0.13 -0.04 1.64 2.02 1uiuB1 LEU 1458 HB3 0.29 -0.09 0.02 -0.04 1.64 1.82 1uiuB1 LEU 1458 HG 0.17 0.27 0.10 -0.04 1.64 2.13 1uiuB1 LEU 1458 HD13 0.29 -0.03 -0.09 -0.04 0.93 1.06 1uiuB1 LEU 1458 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.92 1uiuB1 HIS 1459 H 0.21 0.46 -0.24 -0.55 8.41 8.29 1uiuB1 HIS 1459 HA 0.05 0.04 0.66 -0.75 4.63 4.62 1uiuB1 HIS 1459 HB2 0.06 0.06 0.17 -0.04 3.26 3.50 1uiuB1 HIS 1459 HB3 0.04 0.02 0.15 -0.04 3.20 3.37 1uiuB1 HIS 1459 HD2 0.02 -0.08 -0.06 -0.04 6.97 6.80 1uiuB1 HIS 1459 HE1 -0.00 0.35 0.06 -0.04 7.75 8.12 1uiuB1 ASP 1460 H 0.10 0.71 0.05 -0.55 8.40 8.71 1uiuB1 ASP 1460 HA -0.03 0.05 0.38 -0.75 4.63 4.28 1uiuB1 ASP 1460 HB2 0.04 0.03 0.12 -0.04 2.71 2.86 1uiuB1 ASP 1460 HB3 0.02 -0.06 0.04 -0.04 2.70 2.67 1uiuB1 GLU 1461 H 0.01 0.59 -0.17 -0.55 8.60 8.48 1uiuB1 GLU 1461 HA -0.03 0.08 0.66 -0.75 4.29 4.25 1uiuB1 GLU 1461 HB2 -0.02 0.03 -0.00 -0.04 2.09 2.06 1uiuB1 GLU 1461 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.00 1uiuB1 GLU 1461 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.23 1uiuB1 GLU 1461 HG3 0.01 0.14 0.07 -0.04 2.34 2.53 1uiuB1 ALA 1462 H -0.08 0.30 -0.70 -0.55 8.40 7.37 1uiuB1 ALA 1462 HA -0.13 0.09 0.34 -0.75 4.34 3.89 1uiuB1 ALA 1462 HB3 -0.11 0.03 -0.19 -0.04 1.41 1.09 1uiuB1 VAL 1463 H -0.05 0.43 0.05 -0.55 8.24 8.12 1uiuB1 VAL 1463 HA -0.19 0.16 0.34 -0.75 4.13 3.68 1uiuB1 VAL 1463 HB -0.14 -0.04 0.14 -0.04 2.12 2.04 1uiuB1 VAL 1463 HG13 -0.60 -0.02 -0.06 -0.04 0.97 0.25 1uiuB1 VAL 1463 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 1uiuB1 TYR 1464 H 0.06 0.09 0.00 -0.55 8.29 7.89 1uiuB1 TYR 1464 HA -0.03 0.20 0.98 -0.75 4.56 4.96 1uiuB1 TYR 1464 HB2 -0.03 -0.06 -0.07 -0.04 3.06 2.86 1uiuB1 TYR 1464 HB3 -0.03 0.00 -0.09 -0.04 2.98 2.83 1uiuB1 TYR 1464 HD2 0.04 0.04 -0.12 -0.04 7.15 7.07 1uiuB1 TYR 1464 HE2 0.17 -0.03 -0.11 -0.04 6.85 6.84 1uiuB1 LEU 1465 H 0.07 0.66 0.14 -0.55 8.37 8.69 1uiuB1 LEU 1465 HA -0.02 0.28 0.54 -0.75 4.35 4.39 1uiuB1 LEU 1465 HB2 -0.05 0.12 -0.07 -0.04 1.64 1.59 1uiuB1 LEU 1465 HB3 -0.06 -0.15 0.10 -0.04 1.64 1.49 1uiuB1 LEU 1465 HG -0.08 -0.19 -0.07 -0.04 1.64 1.26 1uiuB1 LEU 1465 HD13 -0.05 -0.00 -0.25 -0.04 0.93 0.58 1uiuB1 LEU 1465 HD23 -0.06 -0.03 -0.19 -0.04 0.89 0.57 1uiuB1 PRO 1466 HA -0.08 -0.03 0.45 -0.51 4.44 4.27 1uiuB1 PRO 1466 HB2 -0.08 0.19 -0.51 -0.04 2.28 1.84 1uiuB1 PRO 1466 HB3 -0.10 0.04 -0.42 -0.04 2.02 1.51 1uiuB1 PRO 1466 HG2 0.05 0.11 -0.45 -0.04 2.03 1.70 1uiuB1 PRO 1466 HG3 -0.01 -0.08 -0.37 -0.04 2.03 1.53 1uiuB1 PRO 1466 HD2 -0.02 0.23 -0.02 -0.04 3.68 3.83 1uiuB1 PRO 1466 HD3 0.04 0.23 -0.56 -0.04 3.65 3.32 1uiuB1 ILE 1467 H -0.11 0.53 0.39 -0.55 8.25 8.52 1uiuB1 ILE 1467 HA -0.09 0.19 0.86 -0.75 4.18 4.38 1uiuB1 ILE 1467 HB -0.03 0.02 0.10 -0.04 1.89 1.94 1uiuB1 ILE 1467 HG12 -0.05 0.01 -0.16 -0.04 1.49 1.24 1uiuB1 ILE 1467 HG13 -0.06 0.17 -0.21 -0.04 1.21 1.06 1uiuB1 ILE 1467 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 1uiuB1 ILE 1467 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.61 1uiuB1 SER 1468 H -0.14 0.38 0.34 -0.55 8.46 8.49 1uiuB1 SER 1468 HA -0.33 0.15 0.91 -0.75 4.49 4.47 1uiuB1 SER 1468 HB2 -0.10 0.08 -0.03 -0.04 3.95 3.86 1uiuB1 SER 1468 HB3 -0.11 0.03 -0.31 -0.04 3.93 3.50 1uiuB1 TYR 1469 H -0.17 0.60 0.21 -0.55 8.29 8.37 1uiuB1 TYR 1469 HA -0.05 0.26 1.08 -0.75 4.56 5.09 1uiuB1 TYR 1469 HB2 -0.04 -0.03 0.11 -0.04 3.06 3.07 1uiuB1 TYR 1469 HB3 -0.04 -0.04 0.06 -0.04 2.98 2.91 1uiuB1 TYR 1469 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.01 1uiuB1 TYR 1469 HE2 -0.06 0.13 -0.12 -0.04 6.85 6.77 1uiuB1 ILE 1470 H 0.06 0.52 0.30 -0.55 8.25 8.58 1uiuB1 ILE 1470 HA -0.04 0.10 0.56 -0.75 4.18 4.05 1uiuB1 ILE 1470 HB -0.01 -0.08 0.07 -0.04 1.89 1.83 1uiuB1 ILE 1470 HG12 -0.04 0.03 -0.06 -0.04 1.49 1.37 1uiuB1 ILE 1470 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.01 1uiuB1 ILE 1470 HG23 -0.07 0.03 -0.14 -0.04 0.93 0.70 1uiuB1 ILE 1470 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1uiuB1 SER 1471 H -0.09 0.27 0.21 -0.55 8.46 8.31 1uiuB1 SER 1471 HA -0.11 0.13 0.72 -0.75 4.49 4.48 1uiuB1 SER 1471 HB2 -0.12 0.07 0.07 -0.04 3.95 3.93 1uiuB1 SER 1471 HB3 -0.16 -0.06 0.01 -0.04 3.93 3.68 1uiuB1 MET 1472 H -0.22 0.17 0.09 -0.55 8.47 7.96 1uiuB1 MET 1472 HA -0.18 0.07 0.63 -0.75 4.52 4.28 1uiuB1 MET 1472 HB2 -0.18 -0.00 0.09 -0.04 2.15 2.02 1uiuB1 MET 1472 HB3 -0.32 -0.05 0.02 -0.04 2.03 1.64 1uiuB1 MET 1472 HG2 -0.24 0.04 -0.05 -0.04 2.63 2.34 1uiuB1 MET 1472 HG3 -0.61 0.06 -0.16 -0.04 2.56 1.81 1uiuB1 MET 1472 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 1uiuB1 MET 1473 H -0.24 0.68 0.40 -0.55 8.47 8.77 1uiuB1 MET 1473 HA -0.20 0.32 1.00 -0.75 4.52 4.90 1uiuB1 MET 1473 HB2 -0.26 -0.06 0.08 -0.04 2.15 1.87 1uiuB1 MET 1473 HB3 -0.50 0.01 -0.00 -0.04 2.03 1.49 1uiuB1 MET 1473 HG2 -0.56 0.07 -0.05 -0.04 2.63 2.05 1uiuB1 MET 1473 HG3 -0.32 0.03 0.10 -0.04 2.56 2.32 1uiuB1 MET 1473 HE3 -0.22 -0.02 0.04 -0.04 2.10 1.86 1uiuB1 VAL 1474 H 0.05 0.54 0.28 -0.55 8.24 8.56 1uiuB1 VAL 1474 HA -0.05 0.35 1.01 -0.75 4.13 4.68 1uiuB1 VAL 1474 HB -0.06 -0.06 0.03 -0.04 2.12 1.99 1uiuB1 VAL 1474 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 1uiuB1 VAL 1474 HG23 -0.18 -0.01 -0.25 -0.04 0.95 0.48 1uiuB1 VAL 1475 H -0.04 0.51 0.26 -0.55 8.24 8.41 1uiuB1 VAL 1475 HA -0.18 0.33 0.87 -0.75 4.13 4.39 1uiuB1 VAL 1475 HB -0.34 -0.11 0.12 -0.04 2.12 1.75 1uiuB1 VAL 1475 HG13 -1.28 0.01 -0.14 -0.04 0.97 -0.48 1uiuB1 VAL 1475 HG23 0.10 -0.02 -0.13 -0.04 0.95 0.87 1uiuB1 SER 1476 H -0.08 0.95 0.31 -0.55 8.46 9.09 1uiuB1 SER 1476 HA 0.15 0.19 1.05 -0.75 4.49 5.12 1uiuB1 SER 1476 HB2 0.00 -0.07 -0.23 -0.04 3.95 3.62 1uiuB1 SER 1476 HB3 0.29 -0.02 -0.23 -0.04 3.93 3.93 1uiuB1 LYS 1477 H 0.22 0.53 0.35 -0.55 8.42 8.96 1uiuB1 LYS 1477 HA 0.16 0.18 0.88 -0.75 4.32 4.79 1uiuB1 LYS 1477 HB2 0.05 -0.06 0.29 -0.04 1.87 2.11 1uiuB1 LYS 1477 HB3 0.01 -0.08 0.17 -0.04 1.79 1.85 1uiuB1 LYS 1477 HG2 -0.28 0.03 0.12 -0.04 1.46 1.29 1uiuB1 LYS 1477 HG3 -0.03 0.10 0.27 -0.04 1.46 1.76 1uiuB1 LYS 1477 HD2 -0.17 0.17 0.07 -0.04 1.69 1.71 1uiuB1 LYS 1477 HD3 -0.07 -0.11 0.10 -0.04 1.68 1.56 1uiuB1 LYS 1477 HE2 -0.24 0.02 0.10 -0.04 2.99 2.83 1uiuB1 LYS 1477 HE3 -0.19 0.07 0.08 -0.04 2.99 2.90 1uiuB1 PRO 1478 HA 0.03 0.10 0.21 -0.51 4.44 4.27 1uiuB1 PRO 1478 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.21 1uiuB1 PRO 1478 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1uiuB1 PRO 1478 HG2 0.05 0.10 0.05 -0.04 2.03 2.19 1uiuB1 PRO 1478 HG3 0.11 0.06 -0.09 -0.04 2.03 2.07 1uiuB1 PRO 1478 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1uiuB1 PRO 1478 HD3 0.16 0.22 0.39 -0.04 3.65 4.37 1uiuB1 GLU 1479 H 0.03 0.05 -0.45 -0.55 8.60 7.68 1uiuB1 GLU 1479 HA 0.00 0.09 0.57 -0.75 4.29 4.21 1uiuB1 GLU 1479 HB2 0.01 0.07 -0.08 -0.04 2.09 2.05 1uiuB1 GLU 1479 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 1uiuB1 GLU 1479 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1uiuB1 GLU 1479 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1uiuB1 LEU 1480 H 0.05 0.22 -0.07 -0.55 8.37 8.02 1uiuB1 LEU 1480 HA 0.04 -0.03 0.24 -0.75 4.35 3.84 1uiuB1 LEU 1480 HB2 0.10 0.24 0.11 -0.04 1.64 2.05 1uiuB1 LEU 1480 HB3 0.08 -0.00 -0.08 -0.04 1.64 1.60 1uiuB1 LEU 1480 HG 0.07 -0.03 -0.04 -0.04 1.64 1.60 1uiuB1 LEU 1480 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1uiuB1 LEU 1480 HD23 0.05 -0.04 0.10 -0.04 0.89 0.96 1uiuB1 GLY 1481 H 0.03 0.07 -1.04 -0.55 8.43 6.94 1uiuB1 GLY 1481 HA2 -0.02 0.03 0.21 -0.51 4.01 3.72 1uiuB1 GLY 1481 HA3 0.01 0.10 0.38 -0.51 4.01 3.98 1uiuB1 ASN 1482 H 0.00 0.05 0.12 -0.55 8.53 8.16 1uiuB1 ASN 1482 HA 0.11 0.05 0.43 -0.75 4.76 4.60 1uiuB1 ASN 1482 HB2 -0.00 -0.04 0.09 -0.04 2.88 2.89 1uiuB1 ASN 1482 HB3 0.01 0.00 0.00 -0.04 2.79 2.77 1uiuB1 ASN 1482 HD21 0.10 0.00 -0.03 -0.04 7.03 7.06 1uiuB1 ASN 1482 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 1uiuB1 ILE 1483 H 0.09 0.12 0.04 -0.55 8.25 7.95 1uiuB1 ILE 1483 HA 0.00 0.25 0.82 -0.75 4.18 4.50 1uiuB1 ILE 1483 HB -0.00 -0.08 -0.00 -0.04 1.89 1.77 1uiuB1 ILE 1483 HG12 0.13 0.06 -0.36 -0.04 1.49 1.28 1uiuB1 ILE 1483 HG13 0.09 -0.07 -0.18 -0.04 1.21 1.02 1uiuB1 ILE 1483 HG23 0.08 0.04 -0.15 -0.04 0.93 0.86 1uiuB1 ILE 1483 HD13 0.08 0.00 -0.23 -0.04 0.88 0.69 1uiuB1 PRO 1484 HA -0.22 0.05 0.44 -0.51 4.44 4.20 1uiuB1 PRO 1484 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.17 1uiuB1 PRO 1484 HB3 -0.02 0.01 -0.00 -0.04 2.02 1.96 1uiuB1 PRO 1484 HG2 -0.03 -0.02 -0.16 -0.04 2.03 1.78 1uiuB1 PRO 1484 HG3 -0.00 0.08 -0.05 -0.04 2.03 2.02 1uiuB1 PRO 1484 HD2 -0.03 0.08 0.07 -0.04 3.68 3.76 1uiuB1 PRO 1484 HD3 -0.01 0.30 0.03 -0.04 3.65 3.93 1uiuB1 TYR 1485 H -0.00 0.09 0.07 -0.55 8.29 7.90 1uiuB1 TYR 1485 HA 0.22 0.16 0.74 -0.75 4.56 4.93 1uiuB1 TYR 1485 HB2 0.06 -0.06 0.07 -0.04 3.06 3.08 1uiuB1 TYR 1485 HB3 0.08 0.09 -0.11 -0.04 2.98 3.00 1uiuB1 TYR 1485 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 1uiuB1 TYR 1485 HE2 -0.06 0.01 -0.19 -0.04 6.85 6.57 1uiuB1 ALA 1486 H 0.24 0.19 0.03 -0.55 8.40 8.32 1uiuB1 ALA 1486 HA 0.06 0.09 0.53 -0.75 4.34 4.27 1uiuB1 ALA 1486 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36 1uiuB1 PRO 1487 HA 0.14 0.06 0.24 -0.51 4.44 4.37 1uiuB1 PRO 1487 HB2 0.27 0.04 -0.39 -0.04 2.28 2.16 1uiuB1 PRO 1487 HB3 0.04 -0.10 -0.10 -0.04 2.02 1.81 1uiuB1 PRO 1487 HG2 0.07 0.27 -0.08 -0.04 2.03 2.25 1uiuB1 PRO 1487 HG3 0.00 -0.16 0.09 -0.04 2.03 1.91 1uiuB1 PRO 1487 HD2 0.04 0.09 0.15 -0.04 3.68 3.92 1uiuB1 PRO 1487 HD3 0.05 0.20 0.24 -0.04 3.65 4.10 1uiuB1 ILE 1488 H 0.12 0.09 -0.43 -0.55 8.25 7.48 1uiuB1 ILE 1488 HA 0.08 0.20 0.62 -0.75 4.18 4.33 1uiuB1 ILE 1488 HB 0.06 -0.03 0.04 -0.04 1.89 1.91 1uiuB1 ILE 1488 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.25 1uiuB1 ILE 1488 HG13 0.11 -0.02 -0.10 -0.04 1.21 1.17 1uiuB1 ILE 1488 HG23 0.06 -0.03 -0.04 -0.04 0.93 0.88 1uiuB1 ILE 1488 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.78 1uiuB1 ALA 1489 H 0.12 0.35 0.19 -0.55 8.40 8.52 1uiuB1 ALA 1489 HA 0.12 0.16 0.12 -0.75 4.34 3.98 1uiuB1 ALA 1489 HB3 0.10 -0.02 0.09 -0.04 1.41 1.54 1uiuB1 THR 1490 H 0.13 0.07 -0.20 -0.55 8.28 7.72 1uiuB1 THR 1490 HA 0.15 0.09 0.54 -0.75 4.39 4.42 1uiuB1 THR 1490 HB 0.14 -0.11 0.01 -0.04 4.32 4.32 1uiuB1 THR 1490 HG23 0.10 -0.00 -0.01 -0.04 1.22 1.26 1uiuB1 GLU 1491 H 0.09 0.21 -0.31 -0.55 8.60 8.04 1uiuB1 GLU 1491 HA 0.02 0.02 0.62 -0.75 4.29 4.19 1uiuB1 GLU 1491 HB2 0.01 0.07 -0.00 -0.04 2.09 2.13 1uiuB1 GLU 1491 HB3 -0.04 0.05 -0.05 -0.04 1.99 1.91 1uiuB1 GLU 1491 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1uiuB1 GLU 1491 HG3 0.04 -0.15 -0.08 -0.04 2.34 2.11 1uiuB1 ILE 1492 H -0.19 0.15 0.14 -0.55 8.25 7.81 1uiuB1 ILE 1492 HA -0.89 0.25 0.79 -0.75 4.18 3.57 1uiuB1 ILE 1492 HB -0.98 -0.07 0.10 -0.04 1.89 0.90 1uiuB1 ILE 1492 HG12 -0.25 0.13 -0.14 -0.04 1.49 1.19 1uiuB1 ILE 1492 HG13 -0.31 -0.07 -0.10 -0.04 1.21 0.69 1uiuB1 ILE 1492 HG23 -1.41 -0.01 -0.14 -0.04 0.93 -0.67 1uiuB1 ILE 1492 HD13 -0.58 -0.02 0.01 -0.04 0.88 0.25 1uiuB1 PRO 1493 HA -0.13 0.11 0.26 -0.51 4.44 4.17 1uiuB1 PRO 1493 HB2 -0.07 0.01 0.05 -0.04 2.28 2.22 1uiuB1 PRO 1493 HB3 -0.09 0.00 -0.10 -0.04 2.02 1.79 1uiuB1 PRO 1493 HG2 -0.25 0.06 -0.09 -0.04 2.03 1.72 1uiuB1 PRO 1493 HG3 -0.11 0.17 -0.15 -0.04 2.03 1.90 1uiuB1 PRO 1493 HD2 -1.28 0.11 0.05 -0.04 3.68 2.53 1uiuB1 PRO 1493 HD3 -0.54 0.10 0.10 -0.04 3.65 3.27 1uiuB1 PHE 1494 H -0.42 0.51 -0.15 -0.55 8.34 7.73 1uiuB1 PHE 1494 HA -0.13 0.07 0.29 -0.75 4.62 4.10 1uiuB1 PHE 1494 HB2 -0.43 0.02 0.08 -0.04 3.15 2.77 1uiuB1 PHE 1494 HB3 -0.57 0.04 -0.08 -0.04 3.06 2.41 1uiuB1 PHE 1494 HD2 -0.40 0.04 -0.04 -0.04 7.28 6.85 1uiuB1 PHE 1494 HE2 -0.08 -0.02 -0.10 -0.04 7.38 7.14 1uiuB1 PHE 1494 HZ -0.12 -0.02 -0.09 -0.04 7.32 7.04 1uiuB1 GLU 1495 H 0.42 0.11 -0.20 -0.55 8.60 8.39 1uiuB1 GLU 1495 HA 0.43 0.06 0.31 -0.75 4.29 4.33 1uiuB1 GLU 1495 HB2 0.11 0.04 -0.03 -0.04 2.09 2.16 1uiuB1 GLU 1495 HB3 0.17 0.05 0.06 -0.04 1.99 2.23 1uiuB1 GLU 1495 HG2 0.20 0.07 -0.02 -0.04 2.34 2.55 1uiuB1 GLU 1495 HG3 0.27 -0.15 -0.04 -0.04 2.34 2.38 1uiuB1 GLN 1496 H 0.12 0.43 -0.78 -0.55 8.47 7.69 1uiuB1 GLN 1496 HA 0.07 0.18 0.89 -0.75 4.36 4.75 1uiuB1 GLN 1496 HB2 0.04 -0.10 -0.13 -0.04 2.15 1.92 1uiuB1 GLN 1496 HB3 0.02 0.05 -0.04 -0.04 2.02 2.00 1uiuB1 GLN 1496 HG2 0.03 -0.03 0.04 -0.04 2.40 2.41 1uiuB1 GLN 1496 HG3 0.05 0.04 0.03 -0.04 2.39 2.47 1uiuB1 GLN 1496 HE21 0.05 -0.04 -0.07 -0.04 6.97 6.87 1uiuB1 GLN 1496 HE22 0.06 0.05 -0.10 -0.04 7.69 7.67 1uiuB1 ILE 1497 H 0.12 0.47 0.09 -0.55 8.25 8.38 1uiuB1 ILE 1497 HA 0.05 0.15 0.60 -0.75 4.18 4.23 1uiuB1 ILE 1497 HB 0.11 -0.04 0.12 -0.04 1.89 2.04 1uiuB1 ILE 1497 HG12 0.03 0.03 -0.08 -0.04 1.49 1.43 1uiuB1 ILE 1497 HG13 0.06 0.05 0.06 -0.04 1.21 1.33 1uiuB1 ILE 1497 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1uiuB1 ILE 1497 HD13 0.11 -0.04 -0.09 -0.04 0.88 0.82 1uiuB1 LYS 1498 H 0.04 0.27 0.14 -0.55 8.42 8.31 1uiuB1 LYS 1498 HA 0.04 0.15 0.85 -0.75 4.32 4.61 1uiuB1 LYS 1498 HB2 0.02 -0.06 0.17 -0.04 1.87 1.96 1uiuB1 LYS 1498 HB3 0.03 -0.03 0.05 -0.04 1.79 1.79 1uiuB1 LYS 1498 HG2 0.04 0.18 -0.14 -0.04 1.46 1.49 1uiuB1 LYS 1498 HG3 0.03 0.00 0.13 -0.04 1.46 1.58 1uiuB1 LYS 1498 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1uiuB1 LYS 1498 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 1uiuB1 LYS 1498 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 1uiuB1 LYS 1498 HE3 0.03 0.09 -0.03 -0.04 2.99 3.03 1uiuB1 PRO 1499 HA 0.03 0.19 -0.01 -0.51 4.44 4.13 1uiuB1 PRO 1499 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.26 1uiuB1 PRO 1499 HB3 0.02 -0.03 -0.08 -0.04 2.02 1.90 1uiuB1 PRO 1499 HG2 0.04 0.11 -0.09 -0.04 2.03 2.04 1uiuB1 PRO 1499 HG3 0.04 0.00 -0.13 -0.04 2.03 1.91 1uiuB1 PRO 1499 HD2 0.04 0.07 0.06 -0.04 3.68 3.80 1uiuB1 PRO 1499 HD3 0.06 0.39 -0.08 -0.04 3.65 3.98