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 1t6o_1_A DATA FIRST_RESID 458 DATA SEQUENCE GASRSVIRSI IKSSRLEEDR KRYLMTLLDD IKGANDLAKF HQMLMKIIM 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 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 458 G C 0.000 174.943 174.900 0.071 0.000 0.946 458 G CA 0.000 45.142 45.100 0.069 0.000 0.502 459 A N 1.475 124.365 122.820 0.118 0.000 2.462 459 A HA 0.675 4.995 4.320 0.000 0.000 0.243 459 A C 1.245 178.827 177.584 -0.002 0.000 1.076 459 A CA 0.574 52.645 52.037 0.057 0.000 0.773 459 A CB 0.181 19.199 19.000 0.031 0.000 1.010 459 A HN 2.245 nan 8.150 nan 0.000 0.493 460 S N 1.863 117.549 115.700 -0.024 0.000 2.608 460 S HA 0.192 4.662 4.470 0.000 0.000 0.261 460 S C 1.238 175.792 174.600 -0.076 0.000 1.314 460 S CA 0.220 58.396 58.200 -0.041 0.000 0.992 460 S CB 0.598 63.778 63.200 -0.034 0.000 0.935 460 S HN 0.817 nan 8.310 nan 0.000 0.564 461 R N 0.288 120.738 120.500 -0.083 0.000 2.091 461 R HA -0.103 4.237 4.340 0.000 0.000 0.238 461 R C 2.526 178.762 176.300 -0.107 0.000 1.136 461 R CA 1.709 57.739 56.100 -0.117 0.000 0.959 461 R CB -0.854 29.380 30.300 -0.110 0.000 0.856 461 R HN 0.764 nan 8.270 nan 0.000 0.437 462 S N -0.490 115.164 115.700 -0.077 0.000 2.382 462 S HA -0.076 4.394 4.470 0.000 0.000 0.228 462 S C 1.852 176.415 174.600 -0.062 0.000 1.027 462 S CA 1.278 59.440 58.200 -0.062 0.000 0.991 462 S CB -0.063 63.111 63.200 -0.044 0.000 0.823 462 S HN 0.245 nan 8.310 nan 0.000 0.469 463 V N 1.899 121.772 119.914 -0.068 0.000 2.358 463 V HA -0.102 4.018 4.120 0.000 0.000 0.246 463 V C 2.229 178.258 176.094 -0.108 0.000 1.047 463 V CA 1.742 64.000 62.300 -0.069 0.000 1.035 463 V CB -0.561 31.227 31.823 -0.059 0.000 0.658 463 V HN 0.512 nan 8.190 nan 0.000 0.452 464 I N -0.270 120.203 120.570 -0.160 0.000 2.226 464 I HA -0.253 3.917 4.170 0.000 0.000 0.245 464 I C 2.729 178.797 176.117 -0.082 0.000 1.100 464 I CA 1.668 62.853 61.300 -0.190 0.000 1.374 464 I CB -0.424 37.453 38.000 -0.205 0.000 1.057 464 I HN 0.230 nan 8.210 nan 0.000 0.413 465 R N 1.099 121.552 120.500 -0.079 0.000 2.081 465 R HA -0.181 4.159 4.340 0.000 0.000 0.235 465 R C 2.596 178.882 176.300 -0.024 0.000 1.131 465 R CA 1.979 58.051 56.100 -0.046 0.000 0.960 465 R CB -0.169 30.096 30.300 -0.058 0.000 0.856 465 R HN 0.453 nan 8.270 nan 0.000 0.436 466 S N 0.352 116.034 115.700 -0.030 0.000 2.382 466 S HA -0.146 4.324 4.470 0.000 0.000 0.228 466 S C 2.051 176.649 174.600 -0.004 0.000 1.027 466 S CA 1.283 59.474 58.200 -0.015 0.000 0.991 466 S CB -0.501 62.689 63.200 -0.017 0.000 0.823 466 S HN 0.377 nan 8.310 nan 0.000 0.469 467 I N 1.381 121.946 120.570 -0.009 0.000 2.226 467 I HA -0.144 4.026 4.170 0.000 0.000 0.245 467 I C 2.434 178.567 176.117 0.027 0.000 1.100 467 I CA 1.388 62.695 61.300 0.012 0.000 1.374 467 I CB -0.434 37.571 38.000 0.008 0.000 1.057 467 I HN 0.298 nan 8.210 nan 0.000 0.413 468 I N 0.746 121.335 120.570 0.032 0.000 2.179 468 I HA -0.305 3.865 4.170 0.000 0.000 0.242 468 I C 2.479 178.615 176.117 0.032 0.000 1.088 468 I CA 1.558 62.886 61.300 0.046 0.000 1.357 468 I CB -0.401 37.637 38.000 0.064 0.000 1.051 468 I HN 0.151 nan 8.210 nan 0.000 0.409 469 K N 0.592 121.005 120.400 0.021 0.000 2.097 469 K HA -0.144 4.176 4.320 0.000 0.000 0.206 469 K C 2.094 178.704 176.600 0.016 0.000 1.049 469 K CA 1.847 58.144 56.287 0.017 0.000 0.933 469 K CB -0.240 32.265 32.500 0.009 0.000 0.717 469 K HN 0.410 nan 8.250 nan 0.000 0.442 470 S N 0.477 116.187 115.700 0.016 0.000 2.558 470 S HA -0.014 4.456 4.470 0.000 0.000 0.217 470 S C 0.994 175.606 174.600 0.019 0.000 0.975 470 S CA -0.144 58.066 58.200 0.016 0.000 0.912 470 S CB -0.221 62.988 63.200 0.015 0.000 0.776 470 S HN 0.228 nan 8.310 nan 0.000 0.526 471 S N 2.003 117.717 115.700 0.023 0.000 2.617 471 S HA 0.375 4.845 4.470 0.000 0.000 0.259 471 S C 0.645 175.257 174.600 0.020 0.000 1.301 471 S CA -0.683 57.531 58.200 0.024 0.000 0.984 471 S CB 0.513 63.729 63.200 0.028 0.000 0.954 471 S HN 0.528 nan 8.310 nan 0.000 0.572 472 R N -0.150 120.361 120.500 0.018 0.000 2.427 472 R HA 0.449 4.789 4.340 0.000 0.000 0.262 472 R C -0.095 176.215 176.300 0.016 0.000 0.943 472 R CA -0.207 55.903 56.100 0.016 0.000 1.081 472 R CB -1.250 29.058 30.300 0.013 0.000 1.166 472 R HN 0.536 nan 8.270 nan 0.000 0.534 473 L N 1.340 122.575 121.223 0.020 0.000 2.473 473 L HA 0.130 4.470 4.340 0.000 0.000 0.268 473 L C 0.318 177.202 176.870 0.023 0.000 1.215 473 L CA -0.425 54.428 54.840 0.022 0.000 0.823 473 L CB 0.360 42.436 42.059 0.028 0.000 1.099 473 L HN 0.136 nan 8.230 nan 0.000 0.483 474 E N 0.936 121.149 120.200 0.023 0.000 2.422 474 E HA -0.055 4.295 4.350 0.000 0.000 0.260 474 E C 0.820 177.437 176.600 0.029 0.000 1.108 474 E CA -0.119 56.294 56.400 0.022 0.000 0.943 474 E CB 0.390 30.101 29.700 0.019 0.000 0.961 474 E HN 0.361 nan 8.360 nan 0.000 0.443 475 E N 1.759 121.975 120.200 0.026 0.000 2.085 475 E HA -0.203 4.147 4.350 0.000 0.000 0.194 475 E C 1.296 177.921 176.600 0.041 0.000 0.994 475 E CA 1.456 57.874 56.400 0.030 0.000 0.801 475 E CB -0.166 29.548 29.700 0.023 0.000 0.743 475 E HN 0.636 nan 8.360 nan 0.000 0.453 476 D N 0.213 120.637 120.400 0.039 0.000 2.183 476 D HA -0.155 4.485 4.640 0.000 0.000 0.203 476 D C 1.986 178.335 176.300 0.082 0.000 0.969 476 D CA 0.663 54.693 54.000 0.049 0.000 0.842 476 D CB -0.458 40.357 40.800 0.025 0.000 0.957 476 D HN 0.031 nan 8.370 nan 0.000 0.484 477 R N 0.592 121.135 120.500 0.072 0.000 2.075 477 R HA 0.030 4.370 4.340 0.000 0.000 0.232 477 R C 2.354 178.722 176.300 0.113 0.000 1.126 477 R CA 1.198 57.357 56.100 0.099 0.000 0.963 477 R CB 0.080 30.419 30.300 0.064 0.000 0.858 477 R HN 0.096 nan 8.270 nan 0.000 0.435 478 K N -0.329 120.119 120.400 0.080 0.000 2.026 478 K HA -0.129 4.191 4.320 0.000 0.000 0.208 478 K C 2.160 178.809 176.600 0.082 0.000 1.048 478 K CA 1.429 57.758 56.287 0.071 0.000 0.929 478 K CB -0.057 32.473 32.500 0.050 0.000 0.713 478 K HN 0.120 nan 8.250 nan 0.000 0.439 479 R N -0.474 120.080 120.500 0.089 0.000 2.096 479 R HA -0.168 4.172 4.340 0.000 0.000 0.235 479 R C 2.272 178.655 176.300 0.138 0.000 1.127 479 R CA 1.457 57.613 56.100 0.093 0.000 0.968 479 R CB -0.334 30.017 30.300 0.085 0.000 0.861 479 R HN 0.262 nan 8.270 nan 0.000 0.440 480 Y N 1.349 121.671 120.300 0.036 0.000 2.263 480 Y HA -0.073 4.478 4.550 0.000 0.000 0.292 480 Y C 1.859 177.804 175.900 0.075 0.000 1.130 480 Y CA 1.040 59.167 58.100 0.044 0.000 1.179 480 Y CB -0.178 38.303 38.460 0.034 0.000 0.998 480 Y HN -0.055 nan 8.280 nan 0.000 0.532 481 L N -0.825 120.412 121.223 0.022 0.000 2.046 481 L HA -0.275 4.065 4.340 0.000 0.000 0.208 481 L C 2.463 179.372 176.870 0.064 0.000 1.077 481 L CA 1.544 56.404 54.840 0.034 0.000 0.747 481 L CB -0.498 41.625 42.059 0.108 0.000 0.896 481 L HN 0.257 nan 8.230 nan 0.000 0.432 482 M N -1.161 118.455 119.600 0.028 0.000 2.229 482 M HA -0.160 4.320 4.480 0.000 0.000 0.264 482 M C 2.219 178.481 176.300 -0.064 0.000 1.063 482 M CA 1.619 56.911 55.300 -0.013 0.000 1.114 482 M CB -0.562 32.037 32.600 -0.001 0.000 1.387 482 M HN 0.224 nan 8.290 nan 0.000 0.420 483 T N 1.261 115.771 114.554 -0.074 0.000 2.777 483 T HA -0.051 4.299 4.350 0.000 0.000 0.266 483 T C 1.836 176.448 174.700 -0.146 0.000 1.040 483 T CA 1.024 63.072 62.100 -0.087 0.000 1.141 483 T CB -0.241 68.605 68.868 -0.038 0.000 0.868 483 T HN 0.322 nan 8.240 nan 0.000 0.444 484 L N 0.504 121.590 121.223 -0.228 0.000 2.083 484 L HA -0.054 4.286 4.340 0.000 0.000 0.209 484 L C 2.441 179.238 176.870 -0.121 0.000 1.083 484 L CA 0.667 55.420 54.840 -0.144 0.000 0.752 484 L CB -0.571 41.444 42.059 -0.074 0.000 0.899 484 L HN 0.230 nan 8.230 nan 0.000 0.433 485 L N 0.097 121.172 121.223 -0.246 0.000 2.079 485 L HA -0.246 4.094 4.340 0.000 0.000 0.210 485 L C 1.997 178.668 176.870 -0.331 0.000 1.081 485 L CA 1.881 56.377 54.840 -0.572 0.000 0.752 485 L CB -0.718 41.022 42.059 -0.531 0.000 0.896 485 L HN 0.224 nan 8.230 nan 0.000 0.433 486 D N -0.499 119.783 120.400 -0.196 0.000 2.264 486 D HA -0.141 4.499 4.640 0.000 0.000 0.208 486 D C 1.363 177.599 176.300 -0.107 0.000 0.966 486 D CA 1.027 54.948 54.000 -0.133 0.000 0.864 486 D CB -0.027 40.721 40.800 -0.087 0.000 0.933 486 D HN 0.449 nan 8.370 nan 0.000 0.499 487 D N -0.199 120.140 120.400 -0.103 0.000 2.348 487 D HA 0.016 4.656 4.640 0.000 0.000 0.211 487 D C 0.765 177.028 176.300 -0.063 0.000 0.998 487 D CA -0.070 53.892 54.000 -0.063 0.000 0.873 487 D CB 0.551 41.329 40.800 -0.036 0.000 0.925 487 D HN 0.138 nan 8.370 nan 0.000 0.524 488 I N 1.506 122.009 120.570 -0.111 0.000 2.588 488 I HA 0.051 4.221 4.170 0.000 0.000 0.283 488 I C 0.735 176.805 176.117 -0.078 0.000 1.119 488 I CA 0.117 61.360 61.300 -0.095 0.000 1.419 488 I CB 0.399 38.283 38.000 -0.193 0.000 1.394 488 I HN -0.213 nan 8.210 nan 0.000 0.562 489 K N 4.717 125.092 120.400 -0.041 0.000 2.426 489 K HA 0.585 4.905 4.320 0.000 0.000 0.254 489 K C -0.429 176.159 176.600 -0.020 0.000 0.936 489 K CA -0.167 56.100 56.287 -0.033 0.000 0.801 489 K CB 1.904 34.391 32.500 -0.022 0.000 1.139 489 K HN 0.891 nan 8.250 nan 0.000 0.424 490 G N 2.107 110.893 108.800 -0.023 0.000 2.692 490 G HA2 -0.119 3.842 3.960 0.000 0.000 0.686 490 G HA3 -0.119 3.842 3.960 0.000 0.000 0.686 490 G C 0.511 175.407 174.900 -0.006 0.000 1.243 490 G CA -0.204 44.889 45.100 -0.011 0.000 0.782 490 G HN 0.665 nan 8.290 nan 0.000 0.625 491 A N 0.777 123.597 122.820 -0.000 0.000 1.902 491 A HA -0.075 4.245 4.320 0.000 0.000 0.217 491 A C 2.169 179.767 177.584 0.023 0.000 1.181 491 A CA 2.291 54.333 52.037 0.009 0.000 0.623 491 A CB -0.575 18.430 19.000 0.009 0.000 0.818 491 A HN 0.863 nan 8.150 nan 0.000 0.443 492 N N -0.263 118.451 118.700 0.022 0.000 2.084 492 N HA -0.157 4.583 4.740 0.000 0.000 0.190 492 N C 0.994 176.531 175.510 0.045 0.000 1.030 492 N CA 1.352 54.420 53.050 0.030 0.000 0.849 492 N CB -0.234 38.267 38.487 0.023 0.000 1.012 492 N HN 0.381 nan 8.380 nan 0.000 0.423 493 D N 0.604 121.029 120.400 0.042 0.000 2.224 493 D HA -0.063 4.577 4.640 0.000 0.000 0.205 493 D C 1.834 178.194 176.300 0.100 0.000 0.965 493 D CA 0.318 54.357 54.000 0.064 0.000 0.852 493 D CB -0.133 40.694 40.800 0.046 0.000 0.947 493 D HN 0.108 nan 8.370 nan 0.000 0.494 494 L N 0.593 121.852 121.223 0.061 0.000 2.093 494 L HA 0.019 4.359 4.340 0.000 0.000 0.208 494 L C 2.065 179.030 176.870 0.160 0.000 1.085 494 L CA 1.241 56.117 54.840 0.061 0.000 0.755 494 L CB -0.601 41.452 42.059 -0.010 0.000 0.904 494 L HN -0.040 nan 8.230 nan 0.000 0.435 495 A N -0.831 122.065 122.820 0.127 0.000 1.898 495 A HA -0.242 4.078 4.320 0.000 0.000 0.216 495 A C 2.431 180.103 177.584 0.146 0.000 1.181 495 A CA 1.822 53.944 52.037 0.142 0.000 0.620 495 A CB -0.520 18.530 19.000 0.082 0.000 0.819 495 A HN 0.435 nan 8.150 nan 0.000 0.442 496 K N -1.578 118.896 120.400 0.125 0.000 2.097 496 K HA -0.114 4.206 4.320 0.000 0.000 0.205 496 K C 1.750 178.428 176.600 0.130 0.000 1.050 496 K CA 1.355 57.700 56.287 0.097 0.000 0.938 496 K CB -0.293 32.252 32.500 0.076 0.000 0.718 496 K HN 0.425 nan 8.250 nan 0.000 0.442 497 F N 0.958 120.934 119.950 0.043 0.000 2.102 497 F HA -0.240 4.287 4.527 0.000 0.000 0.298 497 F C 2.276 178.131 175.800 0.092 0.000 1.105 497 F CA 2.015 60.039 58.000 0.040 0.000 1.239 497 F CB -0.312 38.696 39.000 0.014 0.000 0.991 497 F HN 0.215 nan 8.300 nan 0.000 0.474 498 H N -0.683 118.545 119.070 0.262 0.000 2.352 498 H HA -0.232 4.324 4.556 -0.000 0.000 0.299 498 H C 2.423 177.766 175.328 0.025 0.000 1.097 498 H CA 1.522 57.661 56.048 0.151 0.000 1.311 498 H CB -0.112 29.725 29.762 0.125 0.000 1.377 498 H HN 0.455 nan 8.280 nan 0.000 0.504 499 Q N 0.215 120.055 119.800 0.067 0.000 2.050 499 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 499 Q C 2.322 178.293 176.000 -0.050 0.000 0.980 499 Q CA 1.851 57.627 55.803 -0.044 0.000 0.840 499 Q CB 0.076 28.794 28.738 -0.033 0.000 0.898 499 Q HN 0.549 nan 8.270 nan 0.000 0.424 500 M N 0.031 119.586 119.600 -0.075 0.000 2.175 500 M HA -0.136 4.344 4.480 0.000 0.000 0.264 500 M C 2.218 178.432 176.300 -0.143 0.000 1.063 500 M CA 0.749 55.978 55.300 -0.119 0.000 1.119 500 M CB -0.302 32.198 32.600 -0.167 0.000 1.377 500 M HN 0.304 nan 8.290 nan 0.000 0.415 501 L N 0.833 121.947 121.223 -0.181 0.000 2.079 501 L HA -0.188 4.152 4.340 0.000 0.000 0.210 501 L C 2.324 179.179 176.870 -0.025 0.000 1.081 501 L CA 1.809 56.567 54.840 -0.136 0.000 0.752 501 L CB -0.458 41.563 42.059 -0.062 0.000 0.896 501 L HN 0.233 nan 8.230 nan 0.000 0.433 502 M N -0.502 119.102 119.600 0.007 0.000 2.159 502 M HA -0.214 4.266 4.480 0.000 0.000 0.263 502 M C 2.199 178.490 176.300 -0.016 0.000 1.063 502 M CA 1.652 56.954 55.300 0.004 0.000 1.110 502 M CB -1.035 31.547 32.600 -0.030 0.000 1.374 502 M HN 0.306 nan 8.290 nan 0.000 0.411 503 K N -0.069 120.311 120.400 -0.033 0.000 2.148 503 K HA -0.042 4.278 4.320 0.000 0.000 0.204 503 K C 1.933 178.518 176.600 -0.026 0.000 1.050 503 K CA 0.982 57.251 56.287 -0.031 0.000 0.942 503 K CB -0.103 32.374 32.500 -0.038 0.000 0.724 503 K HN 0.329 nan 8.250 nan 0.000 0.446 504 I N 0.791 121.341 120.570 -0.033 0.000 2.333 504 I HA -0.192 3.978 4.170 0.000 0.000 0.246 504 I C 1.898 178.009 176.117 -0.009 0.000 1.106 504 I CA 0.599 61.884 61.300 -0.025 0.000 1.411 504 I CB -0.143 37.834 38.000 -0.039 0.000 1.082 504 I HN 0.058 nan 8.210 nan 0.000 0.420 505 I N 0.502 121.070 120.570 -0.003 0.000 2.493 505 I HA -0.115 4.055 4.170 0.000 0.000 0.254 505 I C 1.434 177.555 176.117 0.007 0.000 1.160 505 I CA 1.156 62.462 61.300 0.009 0.000 1.445 505 I CB -0.779 37.235 38.000 0.023 0.000 1.086 505 I HN 0.179 nan 8.210 nan 0.000 0.433 506 M N 0.000 119.601 119.600 0.001 0.000 2.572 506 M HA 0.000 4.480 4.480 0.000 0.000 0.227 506 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 506 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 506 M HN 0.000 nan 8.290 nan 0.000 0.411