REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kw3_1_A DATA FIRST_RESID 23 DATA SEQUENCE GAGEPTTLLQ RLRGTISKAV QNKVEGILQD VQKFSDNDKL YLYLQLPSGP DATA SEQUENCE TTGDKSSEPS TLSNEEYM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 23 G C 0.000 174.900 174.900 0.001 0.000 0.946 23 G CA 0.000 45.101 45.100 0.001 0.000 0.502 24 A N -0.155 122.665 122.820 0.001 0.000 2.532 24 A HA 1.171 5.491 4.320 0.001 0.000 0.290 24 A C 0.183 177.768 177.584 0.000 0.000 1.143 24 A CA -0.256 51.782 52.037 0.001 0.000 0.728 24 A CB 1.836 20.837 19.000 0.000 0.000 1.317 24 A HN 2.357 10.507 8.150 0.001 0.000 0.414 25 G N -0.816 107.984 108.800 0.000 0.000 2.462 25 G HA2 0.116 4.076 3.960 0.000 0.000 0.685 25 G HA3 0.116 4.076 3.960 0.000 0.000 0.685 25 G C -1.844 173.056 174.900 0.000 0.000 1.295 25 G CA -0.377 44.724 45.100 0.000 0.000 0.941 25 G HN 0.530 8.821 8.290 0.000 0.000 0.554 26 E N 1.489 121.689 120.200 0.000 0.000 3.117 26 E HA 0.109 4.459 4.350 0.000 0.000 0.262 26 E C -1.403 175.197 176.600 -0.000 0.000 1.202 26 E CA -1.133 55.267 56.400 0.000 0.000 0.853 26 E CB 0.505 30.205 29.700 0.000 0.000 1.426 26 E HN 0.129 8.489 8.360 -0.000 0.000 0.387 27 P HA 0.182 4.602 4.420 -0.000 0.000 0.275 27 P C -0.972 176.328 177.300 -0.000 0.000 1.270 27 P CA -0.314 62.786 63.100 -0.000 0.000 0.791 27 P CB 0.620 32.320 31.700 -0.000 0.000 1.089 28 T N -0.843 113.711 114.554 -0.000 0.000 2.833 28 T HA 0.118 4.468 4.350 -0.000 0.000 0.292 28 T C -0.418 174.282 174.700 -0.000 0.000 1.031 28 T CA -0.775 61.324 62.100 -0.000 0.000 0.937 28 T CB 0.133 69.001 68.868 -0.001 0.000 1.256 28 T HN -0.218 8.021 8.240 -0.001 0.000 0.551 29 T N -1.557 112.996 114.554 -0.000 0.000 2.816 29 T HA 0.056 4.406 4.350 -0.000 0.000 0.282 29 T C 0.773 175.472 174.700 -0.000 0.000 0.993 29 T CA -1.038 61.062 62.100 -0.000 0.000 0.994 29 T CB 1.017 69.885 68.868 -0.000 0.000 1.025 29 T HN -0.120 8.119 8.240 -0.000 0.000 0.529 30 L N 0.660 121.883 121.223 -0.000 0.000 2.044 30 L HA -0.118 4.222 4.340 -0.001 0.000 0.205 30 L C 1.582 178.452 176.870 -0.001 0.000 1.075 30 L CA 3.019 57.859 54.840 -0.000 0.000 0.747 30 L CB -0.015 42.044 42.059 -0.000 0.000 0.903 30 L HN 0.236 8.466 8.230 -0.000 0.000 0.435 31 L N -3.035 118.188 121.223 -0.000 0.000 2.079 31 L HA -0.464 3.876 4.340 -0.001 0.000 0.210 31 L C 2.204 179.074 176.870 -0.001 0.000 1.081 31 L CA 2.848 57.687 54.840 -0.000 0.000 0.752 31 L CB -0.484 41.575 42.059 -0.000 0.000 0.896 31 L HN -0.243 7.987 8.230 -0.000 0.000 0.433 32 Q N -1.054 118.746 119.800 -0.001 0.000 1.965 32 Q HA -0.316 4.023 4.340 -0.001 0.000 0.200 32 Q C 2.119 178.119 176.000 -0.001 0.000 0.981 32 Q CA 3.049 58.852 55.803 -0.001 0.000 0.834 32 Q CB -0.521 28.216 28.738 -0.001 0.000 0.900 32 Q HN -0.340 7.918 8.270 -0.000 0.011 0.426 33 R N -0.886 119.614 120.500 -0.001 0.000 2.139 33 R HA -0.333 4.007 4.340 -0.001 0.000 0.243 33 R C 2.804 179.103 176.300 -0.001 0.000 1.145 33 R CA 3.342 59.441 56.100 -0.001 0.000 0.976 33 R CB -0.174 30.125 30.300 -0.001 0.000 0.866 33 R HN -0.579 7.691 8.270 -0.001 0.000 0.449 34 L N -1.577 119.645 121.223 -0.001 0.000 2.068 34 L HA -0.096 4.454 4.340 -0.002 -0.211 0.204 34 L C 2.317 179.186 176.870 -0.002 0.000 1.076 34 L CA 2.450 57.289 54.840 -0.002 0.000 0.753 34 L CB 0.048 42.106 42.059 -0.002 0.000 0.910 34 L HN 0.020 8.219 8.230 -0.001 0.031 0.439 35 R N -0.672 119.827 120.500 -0.001 0.000 2.139 35 R HA -0.284 4.055 4.340 -0.001 0.000 0.243 35 R C 1.869 178.168 176.300 -0.001 0.000 1.145 35 R CA 2.602 58.702 56.100 -0.001 0.000 0.976 35 R CB 0.037 30.336 30.300 -0.001 0.000 0.866 35 R HN 0.213 8.367 8.270 -0.001 0.116 0.449 36 G N -3.492 105.308 108.800 -0.001 0.000 2.539 36 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.215 36 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.215 36 G C -1.355 173.544 174.900 -0.002 0.000 1.141 36 G CA 0.504 45.603 45.100 -0.001 0.000 0.806 36 G HN -0.279 7.984 8.290 -0.001 0.026 0.533 37 T N -3.205 111.347 114.554 -0.002 0.000 3.033 37 T HA -0.081 4.268 4.350 -0.002 0.000 0.362 37 T C -1.497 173.201 174.700 -0.003 0.000 1.723 37 T CA -1.239 60.860 62.100 -0.002 0.000 1.110 37 T CB 2.052 70.919 68.868 -0.002 0.000 1.515 37 T HN -0.861 7.265 8.240 -0.002 0.112 0.484 38 I N 0.988 121.556 120.570 -0.003 0.000 2.932 38 I HA -0.239 3.929 4.170 -0.003 0.000 0.295 38 I C -0.374 175.741 176.117 -0.004 0.000 1.227 38 I CA 0.390 61.688 61.300 -0.004 0.000 1.429 38 I CB 0.480 38.478 38.000 -0.004 0.000 1.339 38 I HN 0.011 8.219 8.210 -0.003 0.000 0.589 39 S N 5.042 120.740 115.700 -0.004 0.000 2.499 39 S HA 0.098 4.566 4.470 -0.003 0.000 0.279 39 S C 1.111 175.709 174.600 -0.004 0.000 1.219 39 S CA -1.086 57.112 58.200 -0.004 0.000 1.062 39 S CB 0.898 64.096 63.200 -0.003 0.000 0.978 39 S HN -0.064 8.244 8.310 -0.004 0.000 0.489 40 K N 8.025 128.423 120.400 -0.004 0.000 2.063 40 K HA -0.295 4.022 4.320 -0.006 0.000 0.208 40 K C 1.852 178.448 176.600 -0.006 0.000 1.048 40 K CA 3.522 59.806 56.287 -0.005 0.000 0.928 40 K CB -0.200 32.297 32.500 -0.005 0.000 0.713 40 K HN 0.719 8.967 8.250 -0.004 0.000 0.442 41 A N -1.207 121.611 122.820 -0.005 0.000 1.902 41 A HA -0.199 4.117 4.320 -0.005 0.000 0.217 41 A C 2.289 179.870 177.584 -0.006 0.000 1.181 41 A CA 2.937 54.972 52.037 -0.005 0.000 0.623 41 A CB -0.984 18.014 19.000 -0.003 0.000 0.818 41 A HN -0.347 7.792 8.150 -0.004 0.009 0.443 42 V N -0.725 119.186 119.914 -0.005 0.000 2.233 42 V HA -0.579 3.538 4.120 -0.006 0.000 0.247 42 V C 2.231 178.320 176.094 -0.008 0.000 1.050 42 V CA 3.760 66.056 62.300 -0.006 0.000 1.010 42 V CB -0.647 31.172 31.823 -0.005 0.000 0.637 42 V HN -0.516 7.588 8.190 -0.005 0.083 0.444 43 Q N -1.401 118.394 119.800 -0.008 0.000 1.993 43 Q HA -0.441 3.893 4.340 -0.011 0.000 0.202 43 Q C 2.443 178.436 176.000 -0.012 0.000 0.984 43 Q CA 3.591 59.388 55.803 -0.010 0.000 0.837 43 Q CB -0.366 28.367 28.738 -0.009 0.000 0.902 43 Q HN -0.330 7.935 8.270 -0.007 0.000 0.423 44 N N -0.931 117.763 118.700 -0.011 0.000 2.061 44 N HA -0.414 4.318 4.740 -0.013 0.000 0.193 44 N C 2.031 177.533 175.510 -0.014 0.000 1.030 44 N CA 3.275 56.318 53.050 -0.012 0.000 0.856 44 N CB 0.161 38.642 38.487 -0.010 0.000 1.023 44 N HN -0.014 8.361 8.380 -0.009 0.000 0.424 45 K N -0.337 120.056 120.400 -0.012 0.000 2.044 45 K HA -0.327 3.986 4.320 -0.012 0.000 0.210 45 K C 2.222 178.812 176.600 -0.016 0.000 1.049 45 K CA 2.891 59.171 56.287 -0.012 0.000 0.927 45 K CB -0.256 32.238 32.500 -0.009 0.000 0.713 45 K HN 0.021 8.152 8.250 -0.010 0.113 0.443 46 V N -0.932 118.972 119.914 -0.016 0.000 2.282 46 V HA -0.494 3.614 4.120 -0.020 0.000 0.249 46 V C 2.264 178.342 176.094 -0.026 0.000 1.057 46 V CA 4.739 67.027 62.300 -0.020 0.000 1.032 46 V CB -0.703 31.110 31.823 -0.018 0.000 0.645 46 V HN -0.146 8.036 8.190 -0.014 0.000 0.447 47 E N -0.808 119.377 120.200 -0.025 0.000 2.150 47 E HA -0.293 4.036 4.350 -0.034 0.000 0.193 47 E C 2.613 179.191 176.600 -0.036 0.000 0.985 47 E CA 2.700 59.082 56.400 -0.030 0.000 0.814 47 E CB -0.287 29.397 29.700 -0.026 0.000 0.752 47 E HN -0.358 7.989 8.360 -0.021 0.000 0.466 48 G N 0.058 108.840 108.800 -0.031 0.000 2.453 48 G HA2 -0.273 3.667 3.960 -0.034 0.000 0.215 48 G HA3 -0.273 3.672 3.960 -0.025 0.000 0.215 48 G C 1.331 176.205 174.900 -0.042 0.000 1.201 48 G CA 2.113 47.194 45.100 -0.032 0.000 0.784 48 G HN -0.160 7.978 8.290 -0.025 0.137 0.545 49 I N 2.329 122.876 120.570 -0.038 0.000 2.226 49 I HA -0.431 3.714 4.170 -0.043 0.000 0.245 49 I C 1.610 177.685 176.117 -0.071 0.000 1.100 49 I CA 3.399 64.672 61.300 -0.046 0.000 1.374 49 I CB -0.140 37.840 38.000 -0.033 0.000 1.057 49 I HN -0.468 7.724 8.210 -0.030 0.000 0.413 50 L N -1.373 119.811 121.223 -0.065 0.000 2.013 50 L HA -0.549 3.743 4.340 -0.080 0.000 0.212 50 L C 2.157 178.961 176.870 -0.109 0.000 1.073 50 L CA 3.834 58.627 54.840 -0.078 0.000 0.753 50 L CB -0.361 41.663 42.059 -0.058 0.000 0.890 50 L HN -0.440 7.760 8.230 -0.051 0.000 0.432 51 Q N -1.612 118.127 119.800 -0.101 0.000 2.172 51 Q HA -0.343 3.921 4.340 -0.127 0.000 0.200 51 Q C 2.109 178.000 176.000 -0.182 0.000 0.964 51 Q CA 2.875 58.605 55.803 -0.122 0.000 0.855 51 Q CB -0.441 28.245 28.738 -0.086 0.000 0.918 51 Q HN -0.381 7.842 8.270 -0.078 0.000 0.444 52 D N 0.046 120.351 120.400 -0.159 0.000 2.106 52 D HA -0.271 4.274 4.640 -0.159 0.000 0.191 52 D C 2.468 178.525 176.300 -0.404 0.000 0.997 52 D CA 3.248 57.137 54.000 -0.185 0.000 0.834 52 D CB -0.090 40.656 40.800 -0.089 0.000 0.956 52 D HN -0.517 7.671 8.370 -0.116 0.112 0.448 53 V N -0.667 119.018 119.914 -0.381 0.000 2.453 53 V HA -0.285 3.333 4.120 -0.838 0.000 0.247 53 V C 1.586 177.184 176.094 -0.828 0.000 1.048 53 V CA 3.726 65.669 62.300 -0.595 0.000 1.049 53 V CB 0.236 31.940 31.823 -0.198 0.000 0.672 53 V HN -0.471 7.579 8.190 -0.233 0.000 0.457 54 Q N -0.986 118.549 119.800 -0.441 0.000 2.364 54 Q HA -0.288 4.150 4.340 -0.230 -0.237 0.209 54 Q C 1.166 176.948 176.000 -0.363 0.000 0.977 54 Q CA 2.104 57.723 55.803 -0.306 0.000 0.885 54 Q CB -0.333 28.300 28.738 -0.175 0.000 0.941 54 Q HN -0.568 7.508 8.270 -0.322 0.000 0.464 55 K N -2.396 117.684 120.400 -0.532 0.000 2.160 55 K HA -0.254 3.941 4.320 -0.207 0.000 0.206 55 K C 0.342 176.795 176.600 -0.245 0.000 1.047 55 K CA 2.073 58.135 56.287 -0.374 0.000 0.930 55 K CB 0.314 32.599 32.500 -0.357 0.000 0.720 55 K HN -0.334 7.375 8.250 -0.623 0.167 0.450 56 F N -5.063 114.887 119.950 0.000 0.000 2.712 56 F HA 0.241 4.774 4.527 0.010 0.000 0.367 56 F C -1.368 174.437 175.800 0.009 0.000 1.132 56 F CA -3.574 54.432 58.000 0.009 0.000 1.066 56 F CB 0.043 39.054 39.000 0.019 0.000 1.416 56 F HN -0.574 6.881 8.300 -1.371 0.023 0.515 57 S N 0.314 116.221 115.700 0.346 0.000 2.563 57 S HA -0.206 4.349 4.470 0.142 0.000 0.294 57 S C 1.055 175.808 174.600 0.255 0.000 1.279 57 S CA 0.879 59.208 58.200 0.215 0.000 1.069 57 S CB 0.610 63.900 63.200 0.149 0.000 0.828 57 S HN -0.050 8.460 8.310 0.333 0.000 0.497 58 D N 7.390 127.879 120.400 0.149 0.000 2.213 58 D HA -0.075 4.658 4.640 0.155 0.000 0.205 58 D C 1.129 177.502 176.300 0.122 0.000 0.961 58 D CA 2.743 56.816 54.000 0.121 0.000 0.853 58 D CB 0.282 41.114 40.800 0.053 0.000 0.967 58 D HN 0.504 8.938 8.370 0.107 0.000 0.496 59 N N 0.317 119.092 118.700 0.126 0.000 2.132 59 N HA -0.124 4.711 4.740 0.158 0.000 0.187 59 N C 1.650 177.285 175.510 0.208 0.000 1.038 59 N CA 2.511 55.656 53.050 0.160 0.000 0.846 59 N CB -0.240 38.329 38.487 0.137 0.000 1.012 59 N HN -0.580 7.868 8.380 0.113 0.000 0.429 60 D N 0.033 120.525 120.400 0.153 0.000 2.133 60 D HA -0.322 4.391 4.640 0.121 0.000 0.195 60 D C 2.164 178.558 176.300 0.156 0.000 0.997 60 D CA 3.507 57.585 54.000 0.130 0.000 0.840 60 D CB 0.203 41.050 40.800 0.077 0.000 0.947 60 D HN -0.355 8.091 8.370 0.127 0.000 0.452 61 K N -1.031 119.461 120.400 0.154 0.000 2.103 61 K HA -0.148 4.266 4.320 0.156 0.000 0.204 61 K C 2.039 178.768 176.600 0.214 0.000 1.052 61 K CA 1.756 58.144 56.287 0.168 0.000 0.945 61 K CB -0.194 32.395 32.500 0.148 0.000 0.722 61 K HN -0.773 7.568 8.250 0.163 0.007 0.443 62 L N -0.220 121.098 121.223 0.159 0.000 2.043 62 L HA -0.440 3.935 4.340 0.057 0.000 0.212 62 L C 1.694 178.601 176.870 0.062 0.000 1.075 62 L CA 3.291 58.181 54.840 0.084 0.000 0.752 62 L CB -0.158 41.921 42.059 0.033 0.000 0.891 62 L HN -0.581 7.565 8.230 0.160 0.180 0.432 63 Y N -2.865 117.485 120.300 0.083 0.000 2.269 63 Y HA -0.328 4.257 4.550 0.057 0.000 0.294 63 Y C 2.513 178.452 175.900 0.065 0.000 1.120 63 Y CA 4.367 62.505 58.100 0.062 0.000 1.159 63 Y CB 0.275 38.758 38.460 0.039 0.000 1.024 63 Y HN -0.539 7.934 8.280 0.341 0.011 0.532 64 L N -1.594 119.768 121.223 0.233 0.000 2.265 64 L HA -0.415 3.976 4.340 0.084 0.000 0.215 64 L C 1.366 178.271 176.870 0.058 0.000 1.117 64 L CA 2.975 57.885 54.840 0.118 0.000 0.782 64 L CB -0.138 41.971 42.059 0.084 0.000 0.914 64 L HN -0.433 7.950 8.230 0.254 0.000 0.441 65 Y N -2.136 118.177 120.300 0.022 0.000 2.269 65 Y HA -0.223 4.328 4.550 0.002 0.000 0.279 65 Y C 2.177 178.073 175.900 -0.007 0.000 1.118 65 Y CA 3.977 62.080 58.100 0.005 0.000 1.145 65 Y CB 0.664 39.130 38.460 0.011 0.000 1.081 65 Y HN -0.083 8.339 8.280 0.308 0.043 0.501 66 L N -2.288 119.032 121.223 0.161 0.000 2.129 66 L HA -0.376 4.001 4.340 0.061 0.000 0.212 66 L C 1.293 178.169 176.870 0.010 0.000 1.087 66 L CA 2.740 57.605 54.840 0.043 0.000 0.757 66 L CB 0.114 42.145 42.059 -0.046 0.000 0.896 66 L HN -0.410 7.936 8.230 0.192 0.000 0.434 67 Q N -2.950 116.866 119.800 0.027 0.000 2.211 67 Q HA 0.138 4.495 4.340 0.027 0.000 0.301 67 Q C -0.578 175.449 176.000 0.045 0.000 0.884 67 Q CA -1.264 54.568 55.803 0.048 0.000 1.115 67 Q CB 0.424 29.236 28.738 0.124 0.000 1.217 67 Q HN -0.589 7.585 8.270 0.054 0.129 0.451 68 L N 1.360 122.585 121.223 0.004 0.000 2.543 68 L HA -0.136 4.322 4.340 -0.050 -0.148 0.285 68 L C -0.166 176.690 176.870 -0.023 0.000 1.236 68 L CA 0.417 55.232 54.840 -0.042 0.000 0.871 68 L CB 0.526 42.525 42.059 -0.101 0.000 1.121 68 L HN -0.314 7.780 8.230 0.003 0.139 0.501 69 P HA -0.017 4.399 4.420 -0.006 0.000 0.226 69 P C -0.930 176.355 177.300 -0.025 0.000 1.153 69 P CA 0.210 63.298 63.100 -0.020 0.000 0.777 69 P CB 0.164 31.849 31.700 -0.025 0.000 0.794 70 S N -1.084 114.593 115.700 -0.038 0.000 3.471 70 S HA -0.202 4.242 4.470 -0.044 0.000 0.577 70 S C 0.537 175.119 174.600 -0.030 0.000 0.626 70 S CA 0.307 58.487 58.200 -0.034 0.000 1.399 70 S CB 0.216 63.403 63.200 -0.022 0.000 0.984 70 S HN -0.195 8.037 8.310 -0.053 0.047 0.905 71 G N 3.026 111.804 108.800 -0.035 0.000 2.447 71 G HA2 0.060 4.004 3.960 -0.027 0.000 0.269 71 G HA3 0.060 4.001 3.960 -0.032 0.000 0.269 71 G C -1.672 173.215 174.900 -0.022 0.000 1.455 71 G CA -0.832 44.250 45.100 -0.029 0.000 1.061 71 G HN -0.088 8.175 8.290 -0.044 0.000 0.545 72 P HA -0.002 4.410 4.420 -0.013 0.000 0.252 72 P C -1.415 175.877 177.300 -0.013 0.000 1.694 72 P CA 0.084 63.176 63.100 -0.014 0.000 1.163 72 P CB -1.226 30.466 31.700 -0.013 0.000 1.934 73 T N 2.999 117.546 114.554 -0.013 0.000 2.964 73 T HA 0.176 4.520 4.350 -0.011 0.000 0.249 73 T C -0.256 174.439 174.700 -0.008 0.000 1.000 73 T CA -0.225 61.868 62.100 -0.011 0.000 0.992 73 T CB 1.732 70.592 68.868 -0.013 0.000 1.087 73 T HN 0.155 8.360 8.240 -0.013 0.028 0.489 74 T N 1.665 116.215 114.554 -0.008 0.000 3.852 74 T HA -0.405 3.942 4.350 -0.006 0.000 0.361 74 T C 0.000 174.697 174.700 -0.005 0.000 0.759 74 T CA 1.106 63.203 62.100 -0.006 0.000 1.899 74 T CB -1.316 67.549 68.868 -0.005 0.000 1.822 74 T HN 0.192 8.427 8.240 -0.009 0.000 0.778 75 G N 0.103 108.900 108.800 -0.005 0.000 2.333 75 G HA2 -0.503 3.455 3.960 -0.004 0.000 0.296 75 G HA3 -0.503 3.455 3.960 -0.003 0.000 0.296 75 G C -1.245 173.653 174.900 -0.003 0.000 1.059 75 G CA 0.082 45.179 45.100 -0.004 0.000 1.050 75 G HN 0.434 8.711 8.290 -0.007 0.009 0.508 76 D N -0.667 119.730 120.400 -0.004 0.000 2.689 76 D HA -0.576 4.062 4.640 -0.004 0.000 0.237 76 D C -0.941 175.358 176.300 -0.002 0.000 1.148 76 D CA 1.455 55.453 54.000 -0.003 0.000 0.656 76 D CB -1.296 39.503 40.800 -0.002 0.000 1.050 76 D HN -0.219 8.148 8.370 -0.006 0.000 0.426 77 K N -4.018 116.380 120.400 -0.003 0.000 3.162 77 K HA -0.529 3.789 4.320 -0.003 0.000 0.268 77 K C -0.820 175.779 176.600 -0.002 0.000 1.062 77 K CA 0.996 57.282 56.287 -0.002 0.000 0.769 77 K CB -1.511 30.988 32.500 -0.002 0.000 1.274 77 K HN 0.021 8.269 8.250 -0.004 0.000 0.478 78 S N -2.525 113.174 115.700 -0.002 0.000 3.727 78 S HA -0.291 4.178 4.470 -0.001 0.000 0.444 78 S C 0.133 174.733 174.600 -0.000 0.000 0.867 78 S CA 0.870 59.069 58.200 -0.001 0.000 1.324 78 S CB -0.203 62.997 63.200 -0.001 0.000 0.890 78 S HN 0.164 8.473 8.310 -0.002 0.000 0.599 79 S N 3.319 119.019 115.700 -0.000 0.000 2.355 79 S HA -0.227 4.244 4.470 0.001 0.000 0.222 79 S C 0.095 174.696 174.600 0.001 0.000 1.031 79 S CA 1.734 59.934 58.200 0.001 0.000 0.993 79 S CB 0.568 63.768 63.200 0.001 0.000 0.859 79 S HN 0.288 8.598 8.310 -0.001 0.000 0.453 80 E N 0.081 120.281 120.200 0.001 0.000 2.811 80 E HA -0.156 4.195 4.350 0.001 0.000 0.150 80 E C -2.250 174.351 176.600 0.002 0.000 1.823 80 E CA -0.349 56.052 56.400 0.001 0.000 0.661 80 E CB -1.012 28.689 29.700 0.001 0.000 1.086 80 E HN 0.338 8.699 8.360 0.001 0.000 0.354 81 P HA 0.058 4.480 4.420 0.004 0.000 0.272 81 P C -1.442 175.860 177.300 0.004 0.000 1.240 81 P CA -0.168 62.934 63.100 0.003 0.000 0.791 81 P CB 0.685 32.387 31.700 0.003 0.000 0.978 82 S N -0.099 115.604 115.700 0.005 0.000 4.403 82 S HA 0.041 4.514 4.470 0.005 0.000 0.183 82 S C -0.035 174.569 174.600 0.007 0.000 1.070 82 S CA 0.487 58.690 58.200 0.005 0.000 1.145 82 S CB 0.737 63.940 63.200 0.006 0.000 1.585 82 S HN 0.422 8.736 8.310 0.005 0.000 0.634 83 T N 2.157 116.716 114.554 0.008 0.000 3.487 83 T HA 0.173 4.529 4.350 0.011 0.000 0.287 83 T C -0.351 174.355 174.700 0.011 0.000 1.004 83 T CA -0.532 61.574 62.100 0.011 0.000 0.977 83 T CB 0.581 69.457 68.868 0.013 0.000 1.180 83 T HN -0.020 8.225 8.240 0.008 0.000 0.490 84 L N 1.095 122.324 121.223 0.009 0.000 2.044 84 L HA 0.072 4.418 4.340 0.009 0.000 0.205 84 L C 0.037 176.913 176.870 0.010 0.000 1.075 84 L CA 1.663 56.509 54.840 0.009 0.000 0.747 84 L CB 0.097 42.160 42.059 0.007 0.000 0.903 84 L HN -0.317 7.918 8.230 0.008 0.000 0.435 85 S N -2.988 112.718 115.700 0.010 0.000 2.333 85 S HA 0.114 4.591 4.470 0.013 0.000 0.250 85 S C -1.184 173.421 174.600 0.009 0.000 0.959 85 S CA 0.926 59.133 58.200 0.011 0.000 1.037 85 S CB 0.198 63.404 63.200 0.010 0.000 1.215 85 S HN -0.472 7.843 8.310 0.009 0.000 0.410 86 N N 1.926 120.631 118.700 0.009 0.000 2.323 86 N HA 0.028 4.771 4.740 0.004 0.000 0.318 86 N C -1.253 174.259 175.510 0.004 0.000 0.772 86 N CA 0.767 53.820 53.050 0.005 0.000 0.619 86 N CB 0.659 39.148 38.487 0.004 0.000 2.293 86 N HN 0.091 8.478 8.380 0.012 0.000 1.086 87 E N -0.265 119.940 120.200 0.008 0.000 2.392 87 E HA 0.186 4.537 4.350 0.002 0.000 0.279 87 E C -1.420 175.195 176.600 0.025 0.000 0.964 87 E CA -0.277 56.127 56.400 0.006 0.000 0.777 87 E CB 1.367 31.063 29.700 -0.006 0.000 1.249 87 E HN -0.378 7.989 8.360 0.012 0.000 0.449 88 E N 1.461 121.683 120.200 0.037 0.000 2.876 88 E HA 0.151 4.558 4.350 0.094 0.000 0.286 88 E C -1.016 175.694 176.600 0.183 0.000 1.128 88 E CA -0.153 56.305 56.400 0.096 0.000 2.071 88 E CB 1.715 31.469 29.700 0.091 0.000 2.256 88 E HN 0.189 8.557 8.360 0.014 0.000 1.056 89 Y N -0.090 120.210 120.300 0.000 0.000 2.393 89 Y HA 0.160 4.711 4.550 0.000 0.000 0.320 89 Y C -0.730 175.170 175.900 0.000 0.000 1.241 89 Y CA -0.445 57.655 58.100 0.000 0.000 1.122 89 Y CB 0.930 39.390 38.460 0.000 0.000 1.322 89 Y HN 0.035 8.396 8.280 0.134 0.000 0.441 90 M N 0.000 119.625 119.600 0.041 0.000 0.000 90 M HA 0.000 4.484 4.480 0.006 0.000 0.000 90 M CA 0.000 55.333 55.300 0.055 0.000 0.000 90 M CB 0.000 32.677 32.600 0.128 0.000 0.000 90 M HN 0.000 8.181 8.290 -0.181 0.000 0.000