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 2fyz_1_F DATA FIRST_RESID 444 DATA SEQUENCE RGGIDISTEL SKVNASLQNT VKYIKESNHQ LQSVIV 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 444 R HA 0.000 nan 4.340 nan 0.000 0.208 444 R C 0.000 176.300 176.300 0.001 0.000 0.893 444 R CA 0.000 56.100 56.100 0.001 0.000 0.921 444 R CB 0.000 30.300 30.300 0.000 0.000 0.687 445 G N 1.464 110.264 108.800 0.001 0.000 2.418 445 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 445 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 445 G C 1.175 176.075 174.900 0.001 0.000 1.158 445 G CA 0.937 46.037 45.100 0.001 0.000 0.771 445 G HN 0.743 nan 8.290 nan 0.000 0.545 446 G N 1.131 109.932 108.800 0.001 0.000 2.476 446 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 446 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 446 G C 1.782 176.682 174.900 0.001 0.000 1.164 446 G CA 0.933 46.033 45.100 0.001 0.000 0.768 446 G HN 0.442 nan 8.290 nan 0.000 0.560 447 I N 0.889 121.460 120.570 0.001 0.000 2.179 447 I HA -0.139 4.031 4.170 0.000 0.000 0.242 447 I C 2.346 178.463 176.117 0.001 0.000 1.088 447 I CA 1.324 62.624 61.300 0.001 0.000 1.357 447 I CB -0.205 37.795 38.000 0.000 0.000 1.051 447 I HN 0.051 nan 8.210 nan 0.000 0.409 448 D N 0.833 121.233 120.400 0.001 0.000 2.144 448 D HA -0.136 4.504 4.640 0.000 0.000 0.199 448 D C 2.238 178.539 176.300 0.001 0.000 0.984 448 D CA 1.330 55.331 54.000 0.001 0.000 0.834 448 D CB -0.185 40.616 40.800 0.001 0.000 0.955 448 D HN 0.344 nan 8.370 nan 0.000 0.465 449 I N 0.348 120.918 120.570 0.001 0.000 2.315 449 I HA -0.235 3.935 4.170 0.000 0.000 0.248 449 I C 2.465 178.583 176.117 0.001 0.000 1.117 449 I CA 0.743 62.044 61.300 0.002 0.000 1.404 449 I CB -0.138 37.862 38.000 0.001 0.000 1.071 449 I HN -0.053 nan 8.210 nan 0.000 0.419 450 S N 0.060 115.761 115.700 0.001 0.000 2.382 450 S HA -0.191 4.279 4.470 0.000 0.000 0.228 450 S C 2.051 176.652 174.600 0.001 0.000 1.027 450 S CA 2.226 60.426 58.200 0.001 0.000 0.991 450 S CB -0.282 62.918 63.200 0.000 0.000 0.823 450 S HN 0.414 nan 8.310 nan 0.000 0.469 451 T N 1.155 115.710 114.554 0.001 0.000 2.777 451 T HA -0.036 4.314 4.350 0.000 0.000 0.266 451 T C 1.754 176.455 174.700 0.002 0.000 1.040 451 T CA 1.578 63.678 62.100 0.001 0.000 1.141 451 T CB -0.428 68.441 68.868 0.001 0.000 0.868 451 T HN 0.469 nan 8.240 nan 0.000 0.444 452 E N 0.993 121.194 120.200 0.002 0.000 2.051 452 E HA -0.069 4.281 4.350 0.000 0.000 0.192 452 E C 2.003 178.605 176.600 0.003 0.000 0.991 452 E CA 0.857 57.259 56.400 0.003 0.000 0.799 452 E CB -0.482 29.220 29.700 0.003 0.000 0.748 452 E HN 0.231 nan 8.360 nan 0.000 0.449 453 L N 0.358 121.583 121.223 0.003 0.000 2.131 453 L HA -0.093 4.247 4.340 0.000 0.000 0.210 453 L C 2.225 179.096 176.870 0.002 0.000 1.092 453 L CA 1.530 56.372 54.840 0.003 0.000 0.759 453 L CB -1.025 41.035 42.059 0.002 0.000 0.903 453 L HN 0.162 nan 8.230 nan 0.000 0.435 454 S N -0.667 115.034 115.700 0.002 0.000 2.406 454 S HA -0.086 4.384 4.470 0.000 0.000 0.228 454 S C 1.890 176.492 174.600 0.002 0.000 1.020 454 S CA 0.684 58.885 58.200 0.001 0.000 0.965 454 S CB 0.113 63.313 63.200 0.000 0.000 0.798 454 S HN 0.356 nan 8.310 nan 0.000 0.488 455 K N 1.203 121.605 120.400 0.004 0.000 2.026 455 K HA -0.004 4.316 4.320 0.000 0.000 0.208 455 K C 2.136 178.741 176.600 0.007 0.000 1.048 455 K CA 0.858 57.149 56.287 0.006 0.000 0.929 455 K CB -0.952 31.552 32.500 0.007 0.000 0.713 455 K HN 0.254 nan 8.250 nan 0.000 0.439 456 V N 2.970 122.888 119.914 0.007 0.000 2.252 456 V HA -0.291 3.829 4.120 0.000 0.000 0.249 456 V C 2.437 178.535 176.094 0.008 0.000 1.056 456 V CA 2.053 64.358 62.300 0.008 0.000 1.022 456 V CB -0.656 31.171 31.823 0.007 0.000 0.641 456 V HN 0.465 nan 8.190 nan 0.000 0.445 457 N N 0.439 119.141 118.700 0.004 0.000 2.149 457 N HA -0.182 4.558 4.740 0.000 0.000 0.188 457 N C 1.795 177.305 175.510 0.000 0.000 1.019 457 N CA 1.768 54.819 53.050 0.002 0.000 0.857 457 N CB -0.027 38.460 38.487 -0.001 0.000 0.997 457 N HN 0.480 nan 8.380 nan 0.000 0.426 458 A N 0.165 122.986 122.820 0.001 0.000 1.930 458 A HA -0.027 4.293 4.320 0.000 0.000 0.217 458 A C 2.509 180.095 177.584 0.003 0.000 1.175 458 A CA 1.520 53.556 52.037 -0.002 0.000 0.627 458 A CB -0.617 18.382 19.000 -0.001 0.000 0.815 458 A HN 0.388 nan 8.150 nan 0.000 0.443 459 S N 0.149 115.857 115.700 0.013 0.000 2.356 459 S HA -0.094 4.376 4.470 0.000 0.000 0.223 459 S C 1.825 176.442 174.600 0.028 0.000 1.032 459 S CA 1.465 59.681 58.200 0.027 0.000 1.005 459 S CB -0.484 62.733 63.200 0.029 0.000 0.867 459 S HN 0.520 nan 8.310 nan 0.000 0.449 460 L N 1.252 122.486 121.223 0.018 0.000 2.083 460 L HA -0.180 4.160 4.340 0.000 0.000 0.209 460 L C 2.665 179.539 176.870 0.007 0.000 1.083 460 L CA 1.271 56.121 54.840 0.017 0.000 0.752 460 L CB -0.659 41.407 42.059 0.011 0.000 0.899 460 L HN 0.387 nan 8.230 nan 0.000 0.433 461 Q N -0.270 119.526 119.800 -0.007 0.000 2.167 461 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 461 Q C 1.898 177.868 176.000 -0.050 0.000 0.970 461 Q CA 1.374 57.161 55.803 -0.025 0.000 0.855 461 Q CB -0.124 28.596 28.738 -0.029 0.000 0.911 461 Q HN 0.453 nan 8.270 nan 0.000 0.438 462 N N -0.377 118.298 118.700 -0.043 0.000 2.166 462 N HA -0.112 4.628 4.740 0.000 0.000 0.186 462 N C 1.536 177.010 175.510 -0.059 0.000 1.019 462 N CA 1.494 54.488 53.050 -0.094 0.000 0.856 462 N CB 0.028 38.512 38.487 -0.006 0.000 0.993 462 N HN 0.096 nan 8.380 nan 0.000 0.426 463 T N -0.469 114.116 114.554 0.051 0.000 2.708 463 T HA -0.097 4.253 4.350 0.000 0.000 0.266 463 T C 1.951 176.689 174.700 0.064 0.000 1.037 463 T CA 1.098 63.265 62.100 0.112 0.000 1.146 463 T CB -0.397 68.518 68.868 0.078 0.000 0.865 463 T HN -0.016 nan 8.240 nan 0.000 0.435 464 V N 1.782 121.702 119.914 0.010 0.000 2.392 464 V HA -0.200 3.920 4.120 0.000 0.000 0.249 464 V C 2.495 178.568 176.094 -0.034 0.000 1.059 464 V CA 1.759 64.057 62.300 -0.004 0.000 1.051 464 V CB -0.583 31.230 31.823 -0.015 0.000 0.658 464 V HN 0.480 nan 8.190 nan 0.000 0.455 465 K N -0.583 119.751 120.400 -0.111 0.000 2.032 465 K HA -0.222 4.098 4.320 0.000 0.000 0.209 465 K C 2.195 178.686 176.600 -0.181 0.000 1.048 465 K CA 2.108 58.273 56.287 -0.202 0.000 0.927 465 K CB -0.391 31.891 32.500 -0.364 0.000 0.712 465 K HN 0.540 nan 8.250 nan 0.000 0.441 466 Y N 0.753 121.056 120.300 0.005 0.000 2.242 466 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 466 Y C 2.233 178.142 175.900 0.015 0.000 1.137 466 Y CA 0.832 58.938 58.100 0.010 0.000 1.181 466 Y CB -0.016 38.449 38.460 0.008 0.000 0.989 466 Y HN 0.036 nan 8.280 nan 0.000 0.527 467 I N 0.277 120.935 120.570 0.148 0.000 2.226 467 I HA -0.339 3.831 4.170 0.000 0.000 0.245 467 I C 2.511 178.674 176.117 0.077 0.000 1.100 467 I CA 1.494 62.851 61.300 0.095 0.000 1.374 467 I CB -0.330 37.708 38.000 0.062 0.000 1.057 467 I HN 0.177 nan 8.210 nan 0.000 0.413 468 K N 1.315 121.747 120.400 0.053 0.000 2.026 468 K HA -0.234 4.086 4.320 0.000 0.000 0.208 468 K C 1.969 178.619 176.600 0.083 0.000 1.048 468 K CA 1.776 58.090 56.287 0.045 0.000 0.929 468 K CB -0.042 32.458 32.500 0.001 0.000 0.713 468 K HN 0.276 nan 8.250 nan 0.000 0.439 469 E N 0.040 120.293 120.200 0.089 0.000 2.085 469 E HA -0.192 4.158 4.350 0.000 0.000 0.194 469 E C 2.074 178.767 176.600 0.156 0.000 0.994 469 E CA 1.432 57.912 56.400 0.134 0.000 0.801 469 E CB -0.095 29.701 29.700 0.159 0.000 0.743 469 E HN 0.266 nan 8.360 nan 0.000 0.453 470 S N 0.599 116.377 115.700 0.129 0.000 2.359 470 S HA -0.167 4.303 4.470 0.000 0.000 0.224 470 S C 1.722 176.366 174.600 0.074 0.000 1.035 470 S CA 1.357 59.612 58.200 0.092 0.000 1.018 470 S CB -0.191 63.054 63.200 0.074 0.000 0.876 470 S HN 0.218 nan 8.310 nan 0.000 0.448 471 N N 0.222 118.969 118.700 0.079 0.000 2.331 471 N HA -0.090 4.650 4.740 0.000 0.000 0.180 471 N C 1.540 177.090 175.510 0.067 0.000 1.019 471 N CA 1.241 54.327 53.050 0.059 0.000 0.881 471 N CB -0.734 37.786 38.487 0.056 0.000 0.972 471 N HN 0.676 nan 8.380 nan 0.000 0.435 472 H N 1.211 120.293 119.070 0.019 0.000 2.389 472 H HA 0.054 4.610 4.556 0.000 0.000 0.299 472 H C 1.750 177.087 175.328 0.016 0.000 1.081 472 H CA 1.481 57.538 56.048 0.016 0.000 1.345 472 H CB 0.211 29.982 29.762 0.016 0.000 1.393 472 H HN 0.041 nan 8.280 nan 0.000 0.520 473 Q N 0.268 120.047 119.800 -0.036 0.000 2.119 473 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 473 Q C 2.473 178.419 176.000 -0.091 0.000 0.972 473 Q CA 0.972 56.727 55.803 -0.079 0.000 0.847 473 Q CB -0.128 28.619 28.738 0.015 0.000 0.903 473 Q HN 0.545 nan 8.270 nan 0.000 0.433 474 L N 0.498 121.689 121.223 -0.053 0.000 2.456 474 L HA -0.137 4.203 4.340 0.000 0.000 0.224 474 L C 2.102 178.934 176.870 -0.063 0.000 1.148 474 L CA 0.584 55.399 54.840 -0.042 0.000 0.825 474 L CB -0.226 41.824 42.059 -0.015 0.000 0.937 474 L HN 0.220 nan 8.230 nan 0.000 0.450 475 Q N -0.902 118.831 119.800 -0.111 0.000 2.436 475 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 475 Q C 1.774 177.709 176.000 -0.108 0.000 0.965 475 Q CA 0.671 56.408 55.803 -0.111 0.000 0.910 475 Q CB 0.231 28.875 28.738 -0.157 0.000 0.980 475 Q HN 0.330 nan 8.270 nan 0.000 0.491 476 S N -0.458 115.173 115.700 -0.116 0.000 2.556 476 S HA 0.155 4.625 4.470 0.000 0.000 0.216 476 S C 0.433 175.003 174.600 -0.050 0.000 0.970 476 S CA -0.055 58.096 58.200 -0.082 0.000 0.912 476 S CB 0.775 63.922 63.200 -0.087 0.000 0.790 476 S HN 0.289 nan 8.310 nan 0.000 0.504 477 V N 2.408 122.295 119.914 -0.045 0.000 2.284 477 V HA 0.526 4.646 4.120 0.000 0.000 0.260 477 V C -0.399 175.681 176.094 -0.024 0.000 1.084 477 V CA -0.036 62.246 62.300 -0.029 0.000 0.894 477 V CB -0.128 31.680 31.823 -0.024 0.000 1.119 477 V HN 0.158 nan 8.190 nan 0.000 0.484 478 I N 6.176 126.733 120.570 -0.021 0.000 2.641 478 I HA 0.639 4.809 4.170 0.000 0.000 0.275 478 I C 0.023 176.133 176.117 -0.012 0.000 1.129 478 I CA -0.533 60.757 61.300 -0.016 0.000 1.094 478 I CB 0.720 38.709 38.000 -0.018 0.000 1.232 478 I HN 0.447 nan 8.210 nan 0.000 0.503 479 V N 0.000 119.908 119.914 -0.010 0.000 2.409 479 V HA 0.000 4.120 4.120 0.000 0.000 0.244 479 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 479 V CB 0.000 nan 31.823 nan 0.000 1.184 479 V HN 0.000 nan 8.190 nan 0.000 0.556