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 2izy_1_C DATA FIRST_RESID 6 DATA SEQUENCE QIPPGLTELL QGYTVEVLRQ QPPDLVDFAV EYFTRLREAR RGLEHH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.001 176.000 0.001 0.000 1.003 6 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 6 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 7 I N 3.657 124.229 120.570 0.004 0.000 2.452 7 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 7 I C -1.504 174.616 176.117 0.004 0.000 1.079 7 I CA -2.020 59.283 61.300 0.004 0.000 1.387 7 I CB 0.833 38.838 38.000 0.009 0.000 1.404 7 I HN 0.547 nan 8.210 nan 0.000 0.522 8 P HA 0.278 nan 4.420 nan 0.000 0.271 8 P C -2.645 174.658 177.300 0.006 0.000 1.218 8 P CA -1.307 61.794 63.100 0.001 0.000 0.780 8 P CB -0.391 31.306 31.700 -0.005 0.000 0.901 9 P HA 0.089 nan 4.420 nan 0.000 0.262 9 P C 1.078 178.387 177.300 0.015 0.000 1.182 9 P CA 1.261 64.368 63.100 0.011 0.000 0.761 9 P CB -0.083 31.623 31.700 0.009 0.000 0.795 10 G N 2.298 111.112 108.800 0.023 0.000 2.241 10 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 10 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 10 G C 0.761 175.686 174.900 0.042 0.000 0.998 10 G CA 0.273 45.393 45.100 0.033 0.000 0.621 10 G HN 0.573 nan 8.290 nan 0.000 0.519 11 L N 1.216 122.457 121.223 0.030 0.000 1.994 11 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 11 L C 3.220 180.123 176.870 0.055 0.000 1.071 11 L CA 3.291 58.149 54.840 0.031 0.000 0.745 11 L CB -0.619 41.447 42.059 0.012 0.000 0.892 11 L HN 0.565 nan 8.230 nan 0.000 0.431 12 T N -3.177 111.407 114.554 0.050 0.000 2.746 12 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 12 T C 1.590 176.336 174.700 0.077 0.000 1.039 12 T CA 1.445 63.580 62.100 0.059 0.000 1.142 12 T CB -0.476 68.418 68.868 0.044 0.000 0.866 12 T HN 0.372 nan 8.240 nan 0.000 0.444 13 E N 1.155 121.399 120.200 0.074 0.000 2.058 13 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 13 E C 2.005 178.683 176.600 0.130 0.000 0.997 13 E CA 0.809 57.260 56.400 0.086 0.000 0.801 13 E CB -0.647 29.096 29.700 0.071 0.000 0.746 13 E HN 0.316 nan 8.360 nan 0.000 0.450 14 L N 0.297 121.610 121.223 0.151 0.000 2.013 14 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 14 L C 1.957 179.017 176.870 0.316 0.000 1.073 14 L CA 1.667 56.656 54.840 0.247 0.000 0.753 14 L CB -0.333 41.851 42.059 0.208 0.000 0.890 14 L HN 0.190 nan 8.230 nan 0.000 0.432 15 L N -1.737 119.625 121.223 0.232 0.000 2.156 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 15 L C 2.468 179.464 176.870 0.210 0.000 1.095 15 L CA 0.839 55.833 54.840 0.256 0.000 0.770 15 L CB -0.479 41.684 42.059 0.172 0.000 0.914 15 L HN 0.374 nan 8.230 nan 0.000 0.439 16 Q N -0.064 119.819 119.800 0.138 0.000 2.123 16 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 16 Q C 2.340 178.372 176.000 0.052 0.000 0.966 16 Q CA 1.340 57.191 55.803 0.080 0.000 0.845 16 Q CB -0.288 28.488 28.738 0.063 0.000 0.907 16 Q HN 0.556 nan 8.270 nan 0.000 0.439 17 G N 0.095 108.953 108.800 0.096 0.000 2.418 17 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 17 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 17 G C 1.191 175.996 174.900 -0.158 0.000 1.158 17 G CA 0.833 45.981 45.100 0.081 0.000 0.771 17 G HN 0.394 nan 8.290 nan 0.000 0.545 18 Y N 2.074 122.129 120.300 -0.408 0.000 2.181 18 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 18 Y C 2.980 178.660 175.900 -0.367 0.000 1.146 18 Y CA 2.246 59.849 58.100 -0.827 0.000 1.164 18 Y CB -0.550 37.622 38.460 -0.480 0.000 0.982 18 Y HN 0.188 nan 8.280 nan 0.000 0.515 19 T N -0.312 114.089 114.554 -0.254 0.000 2.737 19 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 19 T C 2.063 176.627 174.700 -0.227 0.000 1.038 19 T CA 1.555 63.500 62.100 -0.257 0.000 1.144 19 T CB -0.978 67.852 68.868 -0.064 0.000 0.866 19 T HN 0.294 nan 8.240 nan 0.000 0.434 20 V N 1.640 121.465 119.914 -0.148 0.000 2.469 20 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 20 V C 2.363 178.379 176.094 -0.130 0.000 1.064 20 V CA 1.820 64.057 62.300 -0.105 0.000 1.066 20 V CB -0.391 31.403 31.823 -0.048 0.000 0.667 20 V HN 0.367 nan 8.190 nan 0.000 0.461 21 E N -0.382 119.714 120.200 -0.174 0.000 2.158 21 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 21 E C 2.234 178.692 176.600 -0.237 0.000 0.982 21 E CA 1.160 57.491 56.400 -0.115 0.000 0.823 21 E CB -0.392 29.316 29.700 0.013 0.000 0.766 21 E HN 0.539 nan 8.360 nan 0.000 0.468 22 V N 1.635 121.339 119.914 -0.350 0.000 2.332 22 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 22 V C 2.436 178.338 176.094 -0.320 0.000 1.055 22 V CA 1.399 63.427 62.300 -0.454 0.000 1.038 22 V CB -0.483 31.045 31.823 -0.491 0.000 0.651 22 V HN 0.207 nan 8.190 nan 0.000 0.450 23 L N -0.676 120.409 121.223 -0.231 0.000 2.109 23 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 23 L C 2.699 179.483 176.870 -0.143 0.000 1.086 23 L CA 1.643 56.387 54.840 -0.160 0.000 0.760 23 L CB -0.585 41.404 42.059 -0.117 0.000 0.910 23 L HN 0.248 nan 8.230 nan 0.000 0.437 24 R N 0.197 120.613 120.500 -0.140 0.000 2.057 24 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 24 R C 2.212 178.428 176.300 -0.139 0.000 1.136 24 R CA 1.401 57.435 56.100 -0.111 0.000 0.952 24 R CB -0.011 30.245 30.300 -0.075 0.000 0.848 24 R HN 0.409 nan 8.270 nan 0.000 0.430 25 Q N 0.119 119.792 119.800 -0.211 0.000 2.331 25 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 25 Q C -0.258 175.579 176.000 -0.272 0.000 0.944 25 Q CA 0.258 55.912 55.803 -0.248 0.000 0.892 25 Q CB 0.449 28.975 28.738 -0.354 0.000 0.983 25 Q HN 0.347 nan 8.270 nan 0.000 0.482 26 Q N 1.200 120.826 119.800 -0.291 0.000 2.431 26 Q HA -0.149 4.191 4.340 -0.000 0.000 0.344 26 Q C -2.270 173.581 176.000 -0.249 0.000 1.384 26 Q CA -0.097 55.563 55.803 -0.238 0.000 0.984 26 Q CB -1.425 27.224 28.738 -0.149 0.000 1.204 26 Q HN 0.360 nan 8.270 nan 0.000 0.392 27 P HA 0.069 nan 4.420 nan 0.000 0.275 27 P C -1.994 175.221 177.300 -0.142 0.000 1.227 27 P CA -1.198 61.728 63.100 -0.291 0.000 0.781 27 P CB 0.762 32.164 31.700 -0.497 0.000 0.906 28 P HA -0.043 nan 4.420 nan 0.000 0.219 28 P C 0.234 177.535 177.300 0.002 0.000 1.150 28 P CA 1.415 64.496 63.100 -0.031 0.000 0.814 28 P CB 0.242 31.933 31.700 -0.016 0.000 0.787 29 D N -0.271 120.149 120.400 0.033 0.000 2.414 29 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 29 D C 0.831 177.214 176.300 0.137 0.000 1.070 29 D CA -0.467 53.578 54.000 0.075 0.000 0.839 29 D CB 1.037 41.886 40.800 0.082 0.000 1.079 29 D HN -0.286 nan 8.370 nan 0.000 0.521 30 L N 4.064 125.372 121.223 0.141 0.000 2.141 30 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 30 L C 2.313 179.367 176.870 0.307 0.000 1.094 30 L CA 0.968 55.950 54.840 0.238 0.000 0.763 30 L CB -0.566 41.608 42.059 0.192 0.000 0.908 30 L HN 0.375 nan 8.230 nan 0.000 0.437 31 V N -0.724 119.309 119.914 0.199 0.000 2.323 31 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 31 V C 2.177 178.371 176.094 0.166 0.000 1.041 31 V CA 1.470 63.865 62.300 0.159 0.000 1.025 31 V CB -0.480 31.403 31.823 0.100 0.000 0.656 31 V HN 0.317 nan 8.190 nan 0.000 0.451 32 D N -0.177 120.321 120.400 0.164 0.000 2.104 32 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 32 D C 1.875 178.309 176.300 0.225 0.000 0.994 32 D CA 1.402 55.499 54.000 0.162 0.000 0.830 32 D CB -0.375 40.512 40.800 0.146 0.000 0.959 32 D HN 0.399 nan 8.370 nan 0.000 0.452 33 F N 1.377 121.409 119.950 0.137 0.000 2.171 33 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 33 F C 2.165 178.138 175.800 0.289 0.000 1.090 33 F CA 1.214 59.321 58.000 0.177 0.000 1.293 33 F CB -0.382 38.697 39.000 0.132 0.000 1.013 33 F HN -0.064 nan 8.300 nan 0.000 0.486 34 A N -0.303 122.681 122.820 0.273 0.000 1.877 34 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 34 A C 2.354 180.045 177.584 0.178 0.000 1.186 34 A CA 2.066 54.187 52.037 0.139 0.000 0.620 34 A CB -1.372 17.657 19.000 0.048 0.000 0.822 34 A HN 0.227 nan 8.150 nan 0.000 0.443 35 V N 0.084 120.072 119.914 0.123 0.000 2.287 35 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 35 V C 2.442 178.563 176.094 0.045 0.000 1.053 35 V CA 2.456 64.812 62.300 0.093 0.000 1.027 35 V CB -0.946 30.916 31.823 0.065 0.000 0.646 35 V HN 0.657 nan 8.190 nan 0.000 0.447 36 E N -1.020 119.178 120.200 -0.003 0.000 2.047 36 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 36 E C 2.123 178.623 176.600 -0.167 0.000 0.987 36 E CA 1.691 58.061 56.400 -0.050 0.000 0.799 36 E CB -0.308 29.401 29.700 0.014 0.000 0.752 36 E HN 0.738 nan 8.360 nan 0.000 0.449 37 Y N 0.383 120.367 120.300 -0.526 0.000 2.145 37 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 37 Y C 1.789 177.438 175.900 -0.419 0.000 1.145 37 Y CA 1.623 59.337 58.100 -0.644 0.000 1.148 37 Y CB -0.255 37.559 38.460 -1.077 0.000 0.981 37 Y HN -0.050 nan 8.280 nan 0.000 0.507 38 F N -0.311 119.535 119.950 -0.173 0.000 2.325 38 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 38 F C 2.423 178.103 175.800 -0.200 0.000 1.090 38 F CA 1.590 59.467 58.000 -0.205 0.000 1.392 38 F CB -1.062 37.892 39.000 -0.075 0.000 1.053 38 F HN -0.044 nan 8.300 nan 0.000 0.521 39 T N -0.012 114.539 114.554 -0.006 0.000 2.708 39 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 39 T C 2.214 176.855 174.700 -0.097 0.000 1.037 39 T CA 1.142 63.220 62.100 -0.037 0.000 1.146 39 T CB -0.103 68.751 68.868 -0.024 0.000 0.865 39 T HN 0.053 nan 8.240 nan 0.000 0.435 40 R N 0.667 121.062 120.500 -0.174 0.000 2.075 40 R HA 0.082 4.422 4.340 -0.000 0.000 0.232 40 R C 2.395 178.556 176.300 -0.232 0.000 1.126 40 R CA 0.715 56.701 56.100 -0.191 0.000 0.963 40 R CB -1.255 28.923 30.300 -0.202 0.000 0.858 40 R HN 0.321 nan 8.270 nan 0.000 0.435 41 L N 1.535 122.534 121.223 -0.373 0.000 2.012 41 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 41 L C 2.650 179.446 176.870 -0.124 0.000 1.073 41 L CA 1.804 56.465 54.840 -0.299 0.000 0.748 41 L CB -0.448 41.391 42.059 -0.366 0.000 0.891 41 L HN 0.057 nan 8.230 nan 0.000 0.431 42 R N -0.383 120.070 120.500 -0.079 0.000 2.083 42 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 42 R C 2.136 178.410 176.300 -0.043 0.000 1.137 42 R CA 2.097 58.174 56.100 -0.039 0.000 0.951 42 R CB -0.294 29.993 30.300 -0.022 0.000 0.851 42 R HN 0.546 nan 8.270 nan 0.000 0.434 43 E N -0.056 120.111 120.200 -0.054 0.000 2.077 43 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 43 E C 1.985 178.559 176.600 -0.043 0.000 0.989 43 E CA 1.273 57.646 56.400 -0.044 0.000 0.800 43 E CB -0.154 29.520 29.700 -0.045 0.000 0.746 43 E HN 0.479 nan 8.360 nan 0.000 0.452 44 A N 1.586 124.371 122.820 -0.059 0.000 1.908 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 44 A C 2.121 179.686 177.584 -0.032 0.000 1.181 44 A CA 1.766 53.774 52.037 -0.048 0.000 0.627 44 A CB -0.520 18.441 19.000 -0.064 0.000 0.818 44 A HN 0.129 nan 8.150 nan 0.000 0.445 45 R N -0.645 119.836 120.500 -0.032 0.000 2.081 45 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 45 R C 2.517 178.808 176.300 -0.014 0.000 1.131 45 R CA 1.874 57.964 56.100 -0.018 0.000 0.960 45 R CB -0.402 29.890 30.300 -0.013 0.000 0.856 45 R HN 0.460 nan 8.270 nan 0.000 0.436 46 R N 0.353 120.843 120.500 -0.017 0.000 2.081 46 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 46 R C 2.471 178.763 176.300 -0.012 0.000 1.131 46 R CA 1.728 57.819 56.100 -0.014 0.000 0.960 46 R CB -2.046 28.244 30.300 -0.015 0.000 0.856 46 R HN 0.607 nan 8.270 nan 0.000 0.436 47 G N 0.708 109.500 108.800 -0.014 0.000 2.440 47 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 47 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 47 G C 1.739 176.634 174.900 -0.008 0.000 1.154 47 G CA 0.962 46.055 45.100 -0.011 0.000 0.767 47 G HN 0.440 nan 8.290 nan 0.000 0.552 48 L N -0.162 121.056 121.223 -0.008 0.000 2.056 48 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 48 L C 2.925 179.793 176.870 -0.004 0.000 1.078 48 L CA 1.238 56.075 54.840 -0.005 0.000 0.749 48 L CB -0.347 41.710 42.059 -0.004 0.000 0.901 48 L HN 0.288 nan 8.230 nan 0.000 0.433 49 E N -1.055 119.142 120.200 -0.005 0.000 2.150 49 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 49 E C 2.280 178.878 176.600 -0.004 0.000 0.985 49 E CA 1.163 57.560 56.400 -0.004 0.000 0.814 49 E CB -0.243 29.454 29.700 -0.005 0.000 0.752 49 E HN 0.747 nan 8.360 nan 0.000 0.466 50 H N -0.383 118.684 119.070 -0.005 0.000 2.428 50 H HA 0.038 4.593 4.556 -0.000 0.000 0.296 50 H C 1.383 176.709 175.328 -0.003 0.000 1.062 50 H CA 1.216 57.262 56.048 -0.004 0.000 1.350 50 H CB -1.318 28.441 29.762 -0.005 0.000 1.403 50 H HN 0.459 nan 8.280 nan 0.000 0.533 51 H N 0.000 119.068 119.070 -0.003 0.000 2.539 51 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 51 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 51 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 51 H HN 0.000 nan 8.280 nan 0.000 0.496