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 2i3s_1_F DATA FIRST_RESID 315 DATA SEQUENCE KPERIVFNFN LIYPENDEEF NTEEILAMIK GLYKVQ 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 315 K HA 0.000 nan 4.320 nan 0.000 0.191 315 K C 0.000 176.603 176.600 0.005 0.000 0.988 315 K CA 0.000 56.290 56.287 0.004 0.000 0.838 315 K CB 0.000 32.504 32.500 0.006 0.000 1.064 316 P HA 0.168 nan 4.420 nan 0.000 0.273 316 P C -1.306 176.000 177.300 0.009 0.000 1.250 316 P CA -0.480 62.622 63.100 0.003 0.000 0.793 316 P CB 0.488 32.189 31.700 0.001 0.000 1.011 317 E N -0.838 119.369 120.200 0.011 0.000 2.366 317 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 317 E C -1.114 175.504 176.600 0.030 0.000 0.923 317 E CA -1.172 55.242 56.400 0.022 0.000 0.761 317 E CB 1.618 31.334 29.700 0.027 0.000 1.231 317 E HN 0.244 nan 8.360 nan 0.000 0.443 318 R N 2.128 122.654 120.500 0.043 0.000 2.514 318 R HA 0.538 4.878 4.340 -0.000 0.000 0.301 318 R C -0.447 175.910 176.300 0.094 0.000 0.962 318 R CA -0.678 55.459 56.100 0.061 0.000 0.882 318 R CB 1.566 31.899 30.300 0.055 0.000 1.143 318 R HN 0.490 nan 8.270 nan 0.000 0.452 319 I N 2.595 123.253 120.570 0.147 0.000 2.336 319 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 319 I C 0.238 176.489 176.117 0.224 0.000 0.991 319 I CA -0.895 60.529 61.300 0.206 0.000 1.227 319 I CB 1.937 40.133 38.000 0.326 0.000 1.366 319 I HN 0.326 nan 8.210 nan 0.000 0.466 320 V N 7.704 127.722 119.914 0.173 0.000 2.070 320 V HA 0.090 4.210 4.120 -0.000 0.000 0.239 320 V C -0.444 175.756 176.094 0.176 0.000 1.472 320 V CA 0.472 62.851 62.300 0.132 0.000 1.453 320 V CB -1.699 30.166 31.823 0.071 0.000 1.503 320 V HN 0.434 nan 8.190 nan 0.000 0.501 321 F N 2.286 122.267 119.950 0.052 0.000 2.669 321 F HA 0.368 4.895 4.527 0.000 0.000 0.315 321 F C -0.547 175.284 175.800 0.051 0.000 1.109 321 F CA -1.154 56.836 58.000 -0.018 0.000 1.028 321 F CB 1.508 40.423 39.000 -0.142 0.000 1.287 321 F HN 0.239 nan 8.300 nan 0.000 0.452 322 N N 4.433 123.278 118.700 0.242 0.000 2.415 322 N HA 0.168 4.908 4.740 -0.000 0.000 0.246 322 N C 0.506 176.232 175.510 0.360 0.000 1.078 322 N CA -0.013 53.200 53.050 0.270 0.000 0.942 322 N CB 0.142 38.695 38.487 0.109 0.000 1.140 322 N HN 0.494 nan 8.380 nan 0.000 0.501 323 F N 1.817 121.906 119.950 0.232 0.000 2.408 323 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 323 F C 1.762 177.684 175.800 0.204 0.000 1.090 323 F CA 0.643 58.767 58.000 0.206 0.000 1.427 323 F CB -0.029 39.101 39.000 0.216 0.000 1.070 323 F HN 0.537 nan 8.300 nan 0.000 0.549 324 N N -0.218 118.672 118.700 0.315 0.000 2.459 324 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 324 N C 1.712 177.316 175.510 0.155 0.000 1.046 324 N CA 0.626 53.809 53.050 0.223 0.000 0.904 324 N CB -0.088 38.493 38.487 0.157 0.000 0.964 324 N HN 0.239 nan 8.380 nan 0.000 0.444 325 L N 0.519 121.821 121.223 0.131 0.000 2.307 325 L HA 0.203 4.543 4.340 -0.000 0.000 0.211 325 L C 2.001 178.905 176.870 0.056 0.000 1.099 325 L CA 0.593 55.476 54.840 0.071 0.000 0.816 325 L CB -0.250 41.847 42.059 0.063 0.000 0.952 325 L HN 0.058 nan 8.230 nan 0.000 0.455 326 I N -1.992 118.564 120.570 -0.024 0.000 2.333 326 I HA -0.208 3.962 4.170 -0.000 0.000 0.246 326 I C 0.160 176.051 176.117 -0.376 0.000 1.106 326 I CA 0.852 61.959 61.300 -0.322 0.000 1.411 326 I CB 0.030 37.538 38.000 -0.820 0.000 1.082 326 I HN 0.094 nan 8.210 nan 0.000 0.420 327 Y N 0.540 120.928 120.300 0.147 0.000 2.836 327 Y HA 0.316 4.866 4.550 -0.000 0.000 0.359 327 Y C -1.740 174.252 175.900 0.154 0.000 1.060 327 Y CA -2.776 55.413 58.100 0.147 0.000 1.161 327 Y CB -0.327 38.206 38.460 0.122 0.000 1.225 327 Y HN -0.044 nan 8.280 nan 0.000 0.621 328 P HA -0.215 nan 4.420 nan 0.000 0.218 328 P C 0.434 177.832 177.300 0.163 0.000 1.150 328 P CA 2.041 65.250 63.100 0.181 0.000 0.841 328 P CB 0.526 32.328 31.700 0.171 0.000 0.784 329 E N -3.666 116.648 120.200 0.191 0.000 3.596 329 E HA 0.234 4.584 4.350 -0.000 0.000 0.188 329 E C 0.537 177.213 176.600 0.126 0.000 1.232 329 E CA 0.010 56.492 56.400 0.136 0.000 1.460 329 E CB 0.359 30.130 29.700 0.119 0.000 1.513 329 E HN 0.039 nan 8.360 nan 0.000 0.530 330 N N -0.371 118.409 118.700 0.133 0.000 3.157 330 N HA -0.066 4.674 4.740 -0.000 0.000 0.170 330 N C -0.628 174.918 175.510 0.060 0.000 1.192 330 N CA 0.080 53.171 53.050 0.067 0.000 2.570 330 N CB 0.589 39.090 38.487 0.023 0.000 1.145 330 N HN -0.004 nan 8.380 nan 0.000 0.789 331 D N 0.966 121.435 120.400 0.115 0.000 3.305 331 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 331 D C 0.171 176.529 176.300 0.095 0.000 1.187 331 D CA 0.191 54.243 54.000 0.086 0.000 1.276 331 D CB 0.101 40.949 40.800 0.080 0.000 0.924 331 D HN 0.069 nan 8.370 nan 0.000 0.189 332 E N 0.485 120.710 120.200 0.042 0.000 2.458 332 E HA -0.018 4.332 4.350 -0.000 0.000 0.264 332 E C -0.331 176.143 176.600 -0.211 0.000 1.097 332 E CA 0.411 56.727 56.400 -0.141 0.000 0.973 332 E CB 0.477 30.012 29.700 -0.275 0.000 0.963 332 E HN 0.233 nan 8.360 nan 0.000 0.451 333 E N 1.925 121.871 120.200 -0.422 0.000 2.195 333 E HA 0.352 4.702 4.350 -0.000 0.000 0.271 333 E C -1.518 174.620 176.600 -0.769 0.000 0.923 333 E CA -0.607 55.535 56.400 -0.431 0.000 0.790 333 E CB 0.734 30.316 29.700 -0.198 0.000 1.155 333 E HN 0.241 nan 8.360 nan 0.000 0.402 334 F N 2.975 122.775 119.950 -0.250 0.000 2.556 334 F HA 0.292 4.819 4.527 -0.000 0.000 0.314 334 F C 0.514 176.182 175.800 -0.221 0.000 1.106 334 F CA -0.981 56.897 58.000 -0.204 0.000 0.911 334 F CB 1.412 40.276 39.000 -0.227 0.000 1.190 334 F HN 0.449 nan 8.300 nan 0.000 0.448 335 N N -0.053 118.661 118.700 0.023 0.000 2.538 335 N HA 0.237 4.977 4.740 -0.000 0.000 0.292 335 N C 0.658 176.220 175.510 0.087 0.000 1.262 335 N CA -0.345 52.693 53.050 -0.019 0.000 0.976 335 N CB 0.136 38.607 38.487 -0.027 0.000 1.161 335 N HN 0.528 nan 8.380 nan 0.000 0.598 336 T N 0.535 115.179 114.554 0.151 0.000 2.635 336 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 336 T C 1.204 175.941 174.700 0.061 0.000 1.040 336 T CA 2.094 64.304 62.100 0.183 0.000 1.156 336 T CB -0.304 68.669 68.868 0.176 0.000 0.863 336 T HN 0.580 nan 8.240 nan 0.000 0.430 337 E N 0.833 121.062 120.200 0.049 0.000 2.106 337 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 337 E C 2.297 178.912 176.600 0.025 0.000 0.984 337 E CA 0.845 57.265 56.400 0.033 0.000 0.806 337 E CB -0.164 29.562 29.700 0.044 0.000 0.750 337 E HN 0.577 nan 8.360 nan 0.000 0.458 338 E N 0.151 120.368 120.200 0.028 0.000 2.072 338 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 338 E C 2.078 178.541 176.600 -0.228 0.000 0.985 338 E CA 0.799 57.167 56.400 -0.054 0.000 0.801 338 E CB -0.143 29.560 29.700 0.004 0.000 0.750 338 E HN 0.256 nan 8.360 nan 0.000 0.452 339 I N 0.888 121.367 120.570 -0.151 0.000 2.208 339 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 339 I C 2.444 178.473 176.117 -0.147 0.000 1.097 339 I CA 0.634 61.824 61.300 -0.184 0.000 1.363 339 I CB -0.129 37.825 38.000 -0.077 0.000 1.051 339 I HN 0.153 nan 8.210 nan 0.000 0.413 340 L N 0.901 122.073 121.223 -0.085 0.000 2.131 340 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 340 L C 2.463 179.306 176.870 -0.047 0.000 1.092 340 L CA 2.020 56.823 54.840 -0.062 0.000 0.759 340 L CB -0.775 41.263 42.059 -0.035 0.000 0.903 340 L HN 0.187 nan 8.230 nan 0.000 0.435 341 A N -0.683 122.117 122.820 -0.033 0.000 1.873 341 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 341 A C 2.260 179.844 177.584 0.001 0.000 1.186 341 A CA 1.957 54.011 52.037 0.029 0.000 0.616 341 A CB -0.518 18.574 19.000 0.153 0.000 0.823 341 A HN 0.499 nan 8.150 nan 0.000 0.442 342 M N -0.625 118.904 119.600 -0.118 0.000 2.213 342 M HA -0.096 4.383 4.480 -0.000 0.000 0.263 342 M C 2.016 178.259 176.300 -0.094 0.000 1.062 342 M CA 1.377 56.591 55.300 -0.143 0.000 1.105 342 M CB -0.525 31.863 32.600 -0.354 0.000 1.385 342 M HN 0.392 nan 8.290 nan 0.000 0.417 343 I N 0.049 120.562 120.570 -0.094 0.000 2.252 343 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 343 I C 1.822 177.914 176.117 -0.041 0.000 1.102 343 I CA 1.346 62.604 61.300 -0.070 0.000 1.385 343 I CB -0.296 37.661 38.000 -0.072 0.000 1.064 343 I HN 0.249 nan 8.210 nan 0.000 0.414 344 K N 0.987 121.371 120.400 -0.028 0.000 2.458 344 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 344 K C 0.822 177.422 176.600 -0.000 0.000 1.024 344 K CA 0.434 56.714 56.287 -0.012 0.000 1.108 344 K CB 0.149 32.645 32.500 -0.005 0.000 0.846 344 K HN 0.408 nan 8.250 nan 0.000 0.518 345 G N 1.934 110.735 108.800 0.002 0.000 2.371 345 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.299 345 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.299 345 G C 0.234 175.152 174.900 0.030 0.000 1.014 345 G CA 0.114 45.223 45.100 0.015 0.000 1.097 345 G HN 0.375 nan 8.290 nan 0.000 0.512 346 L N -1.741 119.516 121.223 0.056 0.000 3.386 346 L HA 0.254 4.594 4.340 -0.000 0.000 0.307 346 L C 1.791 178.720 176.870 0.098 0.000 1.235 346 L CA -0.470 54.404 54.840 0.056 0.000 1.056 346 L CB -0.050 42.033 42.059 0.041 0.000 1.453 346 L HN 0.299 nan 8.230 nan 0.000 0.615 347 Y N 2.622 122.909 120.300 -0.021 0.000 2.130 347 Y HA -0.035 4.515 4.550 0.000 0.000 0.287 347 Y C 1.419 177.321 175.900 0.003 0.000 1.124 347 Y CA 0.822 58.915 58.100 -0.012 0.000 1.118 347 Y CB 0.142 38.576 38.460 -0.042 0.000 0.994 347 Y HN 0.072 nan 8.280 nan 0.000 0.497 348 K N 1.646 122.023 120.400 -0.038 0.000 2.447 348 K HA 0.232 4.552 4.320 -0.000 0.000 0.281 348 K C -0.140 176.403 176.600 -0.095 0.000 1.031 348 K CA -0.203 56.014 56.287 -0.118 0.000 1.019 348 K CB 1.001 33.493 32.500 -0.014 0.000 0.918 348 K HN 0.094 nan 8.250 nan 0.000 0.476 349 V N 4.378 124.219 119.914 -0.121 0.000 2.763 349 V HA -0.042 4.078 4.120 -0.000 0.000 0.306 349 V C -0.072 175.996 176.094 -0.043 0.000 1.059 349 V CA 0.722 62.977 62.300 -0.076 0.000 1.138 349 V CB -0.256 31.521 31.823 -0.077 0.000 0.940 349 V HN 1.115 nan 8.190 nan 0.000 0.489 350 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 350 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 350 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 350 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 350 Q HN 0.000 nan 8.270 nan 0.000 0.481