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 2voy_1_H DATA FIRST_RESID 289 DATA SEQUENCE IRGAIYYFKI AVALAVAAIP EGLPAVITTC LALGTRRMAK KNAIVRSL 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 289 I HA 0.000 nan 4.170 nan 0.000 0.288 289 I C 0.000 176.097 176.117 -0.034 0.000 1.063 289 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 289 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 290 R N 0.636 121.131 120.500 -0.009 0.000 2.236 290 R HA 0.145 4.485 4.340 -0.000 0.000 0.208 290 R C 1.541 177.866 176.300 0.041 0.000 1.036 290 R CA 1.383 57.486 56.100 0.006 0.000 1.001 290 R CB -0.034 30.268 30.300 0.004 0.000 0.896 290 R HN 0.444 nan 8.270 nan 0.000 0.464 291 G N -1.234 107.603 108.800 0.062 0.000 2.939 291 G HA2 0.088 4.048 3.960 -0.000 0.000 0.216 291 G HA3 0.088 4.048 3.960 -0.000 0.000 0.216 291 G C 1.035 176.086 174.900 0.252 0.000 1.125 291 G CA 0.343 45.516 45.100 0.122 0.000 0.766 291 G HN 0.292 nan 8.290 nan 0.000 0.541 292 A N 0.552 123.470 122.820 0.164 0.000 2.169 292 A HA 0.333 4.653 4.320 -0.000 0.000 0.212 292 A C 2.024 179.781 177.584 0.289 0.000 1.153 292 A CA 0.139 52.273 52.037 0.162 0.000 0.756 292 A CB -0.215 18.728 19.000 -0.095 0.000 0.813 292 A HN 0.326 nan 8.150 nan 0.000 0.471 293 I N -1.311 119.364 120.570 0.175 0.000 2.756 293 I HA -0.234 3.936 4.170 -0.000 0.000 0.262 293 I C 2.209 178.513 176.117 0.313 0.000 1.225 293 I CA 1.020 62.398 61.300 0.130 0.000 1.472 293 I CB -0.246 37.784 38.000 0.049 0.000 1.094 293 I HN 0.581 nan 8.210 nan 0.000 0.454 294 Y N 1.006 121.461 120.300 0.258 0.000 2.274 294 Y HA -0.281 4.269 4.550 -0.000 0.000 0.290 294 Y C 1.913 177.907 175.900 0.157 0.000 1.145 294 Y CA 1.552 59.745 58.100 0.155 0.000 1.203 294 Y CB -0.412 38.076 38.460 0.046 0.000 0.984 294 Y HN 0.156 nan 8.280 nan 0.000 0.533 295 Y N -2.102 118.253 120.300 0.092 0.000 2.516 295 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 295 Y C 1.582 177.514 175.900 0.053 0.000 1.131 295 Y CA 0.587 58.696 58.100 0.015 0.000 1.281 295 Y CB -0.675 37.876 38.460 0.152 0.000 1.013 295 Y HN 0.123 nan 8.280 nan 0.000 0.554 296 F N -0.333 119.659 119.950 0.071 0.000 2.437 296 F HA 0.143 4.670 4.527 -0.000 0.000 0.288 296 F C 2.151 177.937 175.800 -0.024 0.000 1.085 296 F CA 0.480 58.494 58.000 0.023 0.000 1.430 296 F CB -0.253 38.772 39.000 0.041 0.000 1.120 296 F HN -0.199 nan 8.300 nan 0.000 0.556 297 K N 1.186 121.681 120.400 0.158 0.000 2.504 297 K HA -0.055 4.265 4.320 -0.000 0.000 0.195 297 K C 1.697 178.272 176.600 -0.043 0.000 1.036 297 K CA 1.017 57.341 56.287 0.060 0.000 0.984 297 K CB -0.167 32.380 32.500 0.079 0.000 0.788 297 K HN 0.457 nan 8.250 nan 0.000 0.488 298 I N -4.312 116.175 120.570 -0.137 0.000 3.265 298 I HA 0.159 4.329 4.170 -0.000 0.000 0.282 298 I C 1.958 177.998 176.117 -0.128 0.000 1.207 298 I CA 0.350 61.533 61.300 -0.194 0.000 1.449 298 I CB -0.017 37.758 38.000 -0.375 0.000 1.121 298 I HN -0.112 nan 8.210 nan 0.000 0.442 299 A N 2.393 125.145 122.820 -0.114 0.000 1.854 299 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 299 A C 2.180 179.721 177.584 -0.071 0.000 1.192 299 A CA 1.722 53.693 52.037 -0.110 0.000 0.611 299 A CB -1.128 17.771 19.000 -0.167 0.000 0.832 299 A HN 0.441 nan 8.150 nan 0.000 0.442 300 V N -3.349 116.538 119.914 -0.045 0.000 3.559 300 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 300 V C 1.205 177.288 176.094 -0.018 0.000 1.235 300 V CA 1.379 63.668 62.300 -0.019 0.000 1.192 300 V CB -1.149 30.682 31.823 0.013 0.000 0.930 300 V HN 0.609 nan 8.190 nan 0.000 0.492 301 A N -0.452 122.348 122.820 -0.033 0.000 1.878 301 A HA 0.380 4.700 4.320 -0.000 0.000 0.201 301 A C 1.625 179.188 177.584 -0.035 0.000 1.684 301 A CA 0.616 52.636 52.037 -0.029 0.000 1.113 301 A CB -0.144 18.838 19.000 -0.031 0.000 1.131 301 A HN 0.327 nan 8.150 nan 0.000 0.472 302 L N 0.461 121.654 121.223 -0.050 0.000 2.109 302 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 302 L C 2.458 179.305 176.870 -0.039 0.000 1.086 302 L CA 2.265 57.077 54.840 -0.048 0.000 0.760 302 L CB -1.079 40.942 42.059 -0.063 0.000 0.910 302 L HN 0.409 nan 8.230 nan 0.000 0.437 303 A N 0.218 123.013 122.820 -0.041 0.000 1.828 303 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 303 A C 2.150 179.720 177.584 -0.025 0.000 1.203 303 A CA 2.457 54.474 52.037 -0.035 0.000 0.614 303 A CB -1.291 17.686 19.000 -0.038 0.000 0.844 303 A HN 0.412 nan 8.150 nan 0.000 0.445 304 V N -2.573 117.328 119.914 -0.021 0.000 3.140 304 V HA 0.033 4.153 4.120 -0.000 0.000 0.269 304 V C 2.022 178.108 176.094 -0.013 0.000 1.149 304 V CA 1.896 64.188 62.300 -0.014 0.000 1.162 304 V CB -1.307 30.510 31.823 -0.010 0.000 0.756 304 V HN 0.592 nan 8.190 nan 0.000 0.523 305 A N -0.301 122.510 122.820 -0.016 0.000 2.195 305 A HA 0.708 5.028 4.320 -0.000 0.000 0.210 305 A C 2.063 179.639 177.584 -0.014 0.000 1.165 305 A CA 0.840 52.868 52.037 -0.014 0.000 0.806 305 A CB -0.163 18.827 19.000 -0.017 0.000 0.847 305 A HN 1.089 nan 8.150 nan 0.000 0.482 306 A N -0.613 122.197 122.820 -0.016 0.000 2.538 306 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 306 A C 0.185 177.761 177.584 -0.013 0.000 1.231 306 A CA -0.108 51.921 52.037 -0.014 0.000 0.948 306 A CB 0.024 19.014 19.000 -0.017 0.000 1.110 306 A HN 0.278 nan 8.150 nan 0.000 0.529 307 I N 1.197 121.760 120.570 -0.012 0.000 2.464 307 I HA 0.242 4.412 4.170 -0.000 0.000 0.277 307 I C -2.658 173.454 176.117 -0.008 0.000 1.040 307 I CA -2.087 59.207 61.300 -0.010 0.000 1.153 307 I CB 2.028 40.021 38.000 -0.011 0.000 1.274 307 I HN -0.043 nan 8.210 nan 0.000 0.469 308 P HA -0.031 nan 4.420 nan 0.000 0.245 308 P C 0.820 178.117 177.300 -0.005 0.000 1.670 308 P CA -0.052 63.045 63.100 -0.005 0.000 1.146 308 P CB -0.148 31.549 31.700 -0.005 0.000 1.954 309 E N 0.387 120.584 120.200 -0.005 0.000 2.501 309 E HA -0.125 4.225 4.350 -0.000 0.000 0.203 309 E C 1.361 177.960 176.600 -0.003 0.000 1.072 309 E CA 1.026 57.424 56.400 -0.004 0.000 0.885 309 E CB -0.781 28.916 29.700 -0.003 0.000 0.813 309 E HN 0.385 nan 8.360 nan 0.000 0.556 310 G N 0.492 109.291 108.800 -0.003 0.000 2.921 310 G HA2 0.065 4.025 3.960 -0.000 0.000 0.213 310 G HA3 0.065 4.025 3.960 -0.000 0.000 0.213 310 G C 1.290 176.188 174.900 -0.002 0.000 1.143 310 G CA -0.097 45.001 45.100 -0.002 0.000 0.764 310 G HN 0.181 nan 8.290 nan 0.000 0.542 311 L N 2.105 123.326 121.223 -0.003 0.000 1.988 311 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 311 L C -0.337 176.532 176.870 -0.002 0.000 1.071 311 L CA 1.665 56.504 54.840 -0.003 0.000 0.744 311 L CB -0.725 41.332 42.059 -0.003 0.000 0.893 311 L HN 0.036 nan 8.230 nan 0.000 0.433 312 P HA -0.072 nan 4.420 nan 0.000 0.250 312 P C 0.322 177.621 177.300 -0.002 0.000 1.239 312 P CA 1.376 64.475 63.100 -0.002 0.000 0.756 312 P CB -0.030 31.668 31.700 -0.002 0.000 1.013 313 A N -1.023 121.796 122.820 -0.002 0.000 2.009 313 A HA 0.160 4.480 4.320 -0.000 0.000 0.197 313 A C 2.037 179.621 177.584 -0.001 0.000 1.471 313 A CA 0.289 52.325 52.037 -0.001 0.000 0.973 313 A CB -0.405 18.595 19.000 -0.001 0.000 1.020 313 A HN 0.008 nan 8.150 nan 0.000 0.476 314 V N 1.888 121.801 119.914 -0.001 0.000 2.346 314 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 314 V C 2.562 178.655 176.094 -0.001 0.000 1.037 314 V CA 1.811 64.110 62.300 -0.001 0.000 1.029 314 V CB -0.993 30.829 31.823 -0.001 0.000 0.663 314 V HN 0.721 nan 8.190 nan 0.000 0.454 315 I N -0.659 119.910 120.570 -0.002 0.000 2.264 315 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 315 I C 2.216 178.332 176.117 -0.001 0.000 1.111 315 I CA 2.237 63.536 61.300 -0.002 0.000 1.382 315 I CB -1.105 36.894 38.000 -0.002 0.000 1.060 315 I HN 0.242 nan 8.210 nan 0.000 0.418 316 T N 0.783 115.336 114.554 -0.001 0.000 2.904 316 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 316 T C 1.836 176.535 174.700 -0.001 0.000 1.059 316 T CA 1.938 64.037 62.100 -0.001 0.000 1.137 316 T CB -0.354 68.513 68.868 -0.001 0.000 0.879 316 T HN 0.490 nan 8.240 nan 0.000 0.467 317 T N 1.179 115.733 114.554 -0.001 0.000 2.668 317 T HA -0.134 4.216 4.350 -0.000 0.000 0.262 317 T C 2.258 176.957 174.700 -0.001 0.000 1.045 317 T CA 1.239 63.338 62.100 -0.001 0.000 1.152 317 T CB -0.903 67.965 68.868 -0.001 0.000 0.864 317 T HN 0.493 nan 8.240 nan 0.000 0.419 318 C N 1.171 120.470 119.300 -0.001 0.000 2.403 318 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 318 C C 2.547 177.537 174.990 -0.001 0.000 1.248 318 C CA 0.633 59.651 59.018 -0.001 0.000 1.762 318 C CB -1.516 26.224 27.740 -0.001 0.000 2.014 318 C HN 0.386 nan 8.230 nan 0.000 0.486 319 L N 1.364 122.586 121.223 -0.001 0.000 2.044 319 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 319 L C 2.870 179.739 176.870 -0.001 0.000 1.075 319 L CA 2.316 57.155 54.840 -0.001 0.000 0.747 319 L CB -1.218 40.841 42.059 -0.001 0.000 0.903 319 L HN 0.376 nan 8.230 nan 0.000 0.435 320 A N -1.068 121.752 122.820 -0.001 0.000 2.019 320 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 320 A C 2.225 179.809 177.584 -0.001 0.000 1.164 320 A CA 1.409 53.445 52.037 -0.001 0.000 0.644 320 A CB -0.703 18.297 19.000 -0.001 0.000 0.805 320 A HN 0.421 nan 8.150 nan 0.000 0.449 321 L N -1.200 120.022 121.223 -0.001 0.000 2.313 321 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 321 L C 2.623 179.492 176.870 -0.001 0.000 1.119 321 L CA 0.720 55.560 54.840 -0.000 0.000 0.809 321 L CB -0.441 41.618 42.059 -0.001 0.000 0.933 321 L HN 0.483 nan 8.230 nan 0.000 0.449 322 G N -0.858 107.942 108.800 -0.001 0.000 2.426 322 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 322 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 322 G C 1.555 176.455 174.900 -0.001 0.000 1.156 322 G CA 0.804 45.903 45.100 -0.001 0.000 0.802 322 G HN 0.178 nan 8.290 nan 0.000 0.534 323 T N 1.403 115.957 114.554 -0.001 0.000 2.635 323 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 323 T C 2.474 177.174 174.700 -0.000 0.000 1.040 323 T CA 1.877 63.977 62.100 -0.001 0.000 1.156 323 T CB -0.191 68.677 68.868 -0.001 0.000 0.863 323 T HN 0.615 nan 8.240 nan 0.000 0.430 324 R N 1.192 121.692 120.500 -0.000 0.000 2.075 324 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 324 R C 2.473 178.773 176.300 -0.000 0.000 1.126 324 R CA 1.372 57.472 56.100 -0.000 0.000 0.963 324 R CB -0.436 29.864 30.300 -0.000 0.000 0.858 324 R HN 0.202 nan 8.270 nan 0.000 0.435 325 R N 0.442 120.942 120.500 -0.000 0.000 2.159 325 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 325 R C 2.006 178.305 176.300 -0.000 0.000 1.131 325 R CA 1.957 58.057 56.100 -0.000 0.000 0.982 325 R CB -0.084 30.215 30.300 -0.000 0.000 0.868 325 R HN 0.407 nan 8.270 nan 0.000 0.453 326 M N -1.241 118.359 119.600 -0.000 0.000 2.394 326 M HA 0.072 4.552 4.480 -0.000 0.000 0.266 326 M C 2.289 178.589 176.300 -0.000 0.000 1.098 326 M CA 0.881 56.181 55.300 -0.000 0.000 1.149 326 M CB 0.126 32.726 32.600 -0.000 0.000 1.369 326 M HN 0.161 nan 8.290 nan 0.000 0.450 327 A N 0.727 123.547 122.820 -0.000 0.000 2.019 327 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 327 A C 2.101 179.685 177.584 -0.000 0.000 1.164 327 A CA 1.335 53.371 52.037 -0.000 0.000 0.644 327 A CB -0.366 18.634 19.000 -0.000 0.000 0.805 327 A HN 0.262 nan 8.150 nan 0.000 0.449 328 K N 0.162 120.561 120.400 -0.000 0.000 2.217 328 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 328 K C 0.936 177.536 176.600 -0.000 0.000 1.051 328 K CA 1.010 57.297 56.287 -0.000 0.000 0.952 328 K CB -0.120 32.380 32.500 -0.000 0.000 0.736 328 K HN 0.509 nan 8.250 nan 0.000 0.453 329 K N 0.524 120.923 120.400 -0.000 0.000 2.446 329 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 329 K C -0.373 176.227 176.600 -0.000 0.000 1.027 329 K CA -0.048 56.239 56.287 -0.000 0.000 1.166 329 K CB 0.034 32.534 32.500 -0.000 0.000 0.869 329 K HN 0.188 nan 8.250 nan 0.000 0.504 330 N N -0.648 118.052 118.700 -0.000 0.000 2.965 330 N HA -0.186 4.554 4.740 -0.000 0.000 0.232 330 N C -0.579 174.931 175.510 -0.000 0.000 0.913 330 N CA 0.511 53.561 53.050 -0.000 0.000 0.981 330 N CB -0.670 37.817 38.487 -0.000 0.000 1.077 330 N HN 0.275 nan 8.380 nan 0.000 0.589 331 A N 0.957 123.777 122.820 -0.000 0.000 2.280 331 A HA 0.615 4.935 4.320 -0.000 0.000 0.320 331 A C 0.124 177.708 177.584 -0.000 0.000 1.366 331 A CA -0.332 51.705 52.037 -0.000 0.000 0.938 331 A CB 0.282 19.282 19.000 -0.000 0.000 1.157 331 A HN 0.281 nan 8.150 nan 0.000 0.536 332 I N 3.522 124.092 120.570 -0.000 0.000 2.301 332 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 332 I C -0.470 175.647 176.117 -0.000 0.000 1.046 332 I CA -0.403 60.897 61.300 -0.000 0.000 1.282 332 I CB 1.393 39.393 38.000 -0.000 0.000 1.409 332 I HN 0.277 nan 8.210 nan 0.000 0.484 333 V N 7.992 127.905 119.914 -0.000 0.000 2.348 333 V HA 0.268 4.388 4.120 -0.000 0.000 0.270 333 V C 1.164 177.258 176.094 -0.001 0.000 1.037 333 V CA -0.431 61.868 62.300 -0.001 0.000 0.872 333 V CB 0.863 32.685 31.823 -0.001 0.000 1.002 333 V HN 0.752 nan 8.190 nan 0.000 0.464 334 R N 2.104 122.603 120.500 -0.001 0.000 2.056 334 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 334 R C 1.292 177.591 176.300 -0.001 0.000 1.149 334 R CA 1.007 57.106 56.100 -0.001 0.000 0.937 334 R CB -0.143 30.157 30.300 -0.000 0.000 0.835 334 R HN 0.584 nan 8.270 nan 0.000 0.430 335 S N 1.684 117.384 115.700 -0.001 0.000 2.505 335 S HA 0.130 4.600 4.470 -0.000 0.000 0.276 335 S C 0.435 175.035 174.600 -0.001 0.000 1.274 335 S CA -0.633 57.567 58.200 -0.001 0.000 1.053 335 S CB 0.302 63.502 63.200 -0.001 0.000 0.919 335 S HN 0.060 nan 8.310 nan 0.000 0.490 336 L N 0.000 121.223 121.223 -0.001 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 336 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502