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 2y0m_1_B DATA FIRST_RESID 495 DATA SEQUENCE DILENLDDSV FSKRHAKLEL DEKRRKRWDI QRIREQRILQ RL 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 495 D HA 0.000 nan 4.640 nan 0.000 0.175 495 D C 0.000 176.300 176.300 -0.000 0.000 2.045 495 D CA 0.000 54.000 54.000 0.000 0.000 0.868 495 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 496 I N 2.322 122.892 120.570 -0.001 0.000 2.603 496 I HA 0.360 4.534 4.170 0.005 0.000 0.300 496 I C -0.247 175.870 176.117 -0.001 0.000 1.017 496 I CA -0.960 60.339 61.300 -0.002 0.000 1.098 496 I CB 2.377 40.373 38.000 -0.006 0.000 1.279 496 I HN -0.042 nan 8.210 nan 0.000 0.437 497 L N 4.526 125.749 121.223 -0.000 0.000 2.380 497 L HA 0.301 4.644 4.340 0.005 0.000 0.273 497 L C -0.191 176.679 176.870 -0.001 0.000 1.138 497 L CA 0.483 55.324 54.840 0.002 0.000 0.832 497 L CB 0.392 42.453 42.059 0.004 0.000 1.124 497 L HN 0.554 nan 8.230 nan 0.000 0.454 498 E N 2.803 123.005 120.200 0.004 0.000 2.191 498 E HA 0.246 4.599 4.350 0.005 0.000 0.274 498 E C -0.823 175.780 176.600 0.005 0.000 0.948 498 E CA -0.869 55.529 56.400 -0.004 0.000 0.802 498 E CB 1.100 30.799 29.700 -0.001 0.000 1.137 498 E HN 0.391 nan 8.360 nan 0.000 0.397 499 N N 2.943 121.634 118.700 -0.014 0.000 2.401 499 N HA 0.075 4.818 4.740 0.005 0.000 0.255 499 N C -0.324 175.204 175.510 0.031 0.000 1.110 499 N CA 0.115 53.166 53.050 0.001 0.000 0.949 499 N CB 0.481 38.957 38.487 -0.020 0.000 1.110 499 N HN 0.510 nan 8.380 nan 0.000 0.490 500 L N 1.456 122.741 121.223 0.103 0.000 2.818 500 L HA 0.265 4.609 4.340 0.005 0.000 0.243 500 L C 0.142 177.163 176.870 0.252 0.000 1.185 500 L CA -0.394 54.600 54.840 0.257 0.000 0.988 500 L CB -0.056 42.122 42.059 0.199 0.000 1.292 500 L HN 0.308 nan 8.230 nan 0.000 0.519 501 D N 0.940 121.431 120.400 0.152 0.000 2.419 501 D HA -0.069 4.574 4.640 0.005 0.000 0.236 501 D C 0.760 177.173 176.300 0.188 0.000 1.165 501 D CA 0.270 54.339 54.000 0.115 0.000 0.882 501 D CB 1.240 42.077 40.800 0.061 0.000 1.201 501 D HN 0.005 nan 8.370 nan 0.000 0.443 502 D N 0.231 120.694 120.400 0.105 0.000 2.106 502 D HA -0.186 4.458 4.640 0.005 0.000 0.191 502 D C 2.028 178.399 176.300 0.118 0.000 0.997 502 D CA 1.893 55.948 54.000 0.092 0.000 0.834 502 D CB -0.322 40.490 40.800 0.021 0.000 0.956 502 D HN 0.426 nan 8.370 nan 0.000 0.448 503 S N -0.101 115.639 115.700 0.066 0.000 2.402 503 S HA -0.178 4.296 4.470 0.005 0.000 0.233 503 S C 2.197 176.806 174.600 0.016 0.000 1.030 503 S CA 1.296 59.517 58.200 0.035 0.000 1.003 503 S CB -0.782 62.430 63.200 0.019 0.000 0.813 503 S HN 0.137 nan 8.310 nan 0.000 0.477 504 V N 0.772 120.695 119.914 0.016 0.000 2.295 504 V HA -0.098 4.025 4.120 0.005 0.000 0.246 504 V C 2.266 178.242 176.094 -0.197 0.000 1.049 504 V CA 1.924 64.164 62.300 -0.100 0.000 1.024 504 V CB -1.121 30.604 31.823 -0.163 0.000 0.648 504 V HN 0.455 nan 8.190 nan 0.000 0.447 505 F N 0.639 120.484 119.950 -0.176 0.000 2.146 505 F HA -0.126 4.403 4.527 0.003 0.000 0.298 505 F C 2.733 178.289 175.800 -0.407 0.000 1.096 505 F CA 1.693 59.463 58.000 -0.383 0.000 1.275 505 F CB -0.768 37.998 39.000 -0.390 0.000 1.008 505 F HN -0.003 nan 8.300 nan 0.000 0.480 506 S N -0.303 115.390 115.700 -0.012 0.000 2.400 506 S HA -0.191 4.282 4.470 0.005 0.000 0.232 506 S C 1.932 176.542 174.600 0.016 0.000 1.025 506 S CA 1.233 59.438 58.200 0.009 0.000 0.993 506 S CB -0.239 62.977 63.200 0.026 0.000 0.808 506 S HN 0.346 nan 8.310 nan 0.000 0.478 507 K N 0.697 121.089 120.400 -0.015 0.000 2.116 507 K HA -0.000 4.323 4.320 0.005 0.000 0.203 507 K C 2.128 178.734 176.600 0.009 0.000 1.052 507 K CA 0.856 57.139 56.287 -0.006 0.000 0.952 507 K CB -0.018 32.467 32.500 -0.025 0.000 0.729 507 K HN 0.364 nan 8.250 nan 0.000 0.446 508 R N -0.599 119.897 120.500 -0.008 0.000 2.317 508 R HA 0.068 4.411 4.340 0.005 0.000 0.208 508 R C 0.932 177.379 176.300 0.245 0.000 0.914 508 R CA 0.852 56.988 56.100 0.060 0.000 1.060 508 R CB -0.126 30.172 30.300 -0.004 0.000 1.015 508 R HN 0.337 nan 8.270 nan 0.000 0.498 509 H N -0.680 118.407 119.070 0.029 0.000 2.681 509 H HA 0.305 4.864 4.556 0.005 0.000 0.268 509 H C 1.931 177.277 175.328 0.029 0.000 0.967 509 H CA 0.206 56.279 56.048 0.042 0.000 1.233 509 H CB 0.685 30.493 29.762 0.076 0.000 1.445 509 H HN 0.343 nan 8.280 nan 0.000 0.494 510 A N 2.010 124.919 122.820 0.148 0.000 1.892 510 A HA -0.225 4.098 4.320 0.005 0.000 0.218 510 A C 2.063 179.681 177.584 0.057 0.000 1.188 510 A CA 1.748 53.835 52.037 0.085 0.000 0.631 510 A CB -0.294 18.740 19.000 0.058 0.000 0.822 510 A HN 0.268 nan 8.150 nan 0.000 0.447 511 K N -0.723 119.706 120.400 0.047 0.000 2.217 511 K HA 0.118 4.442 4.320 0.005 0.000 0.202 511 K C 1.740 178.351 176.600 0.018 0.000 1.051 511 K CA 0.879 57.183 56.287 0.027 0.000 0.952 511 K CB -0.226 32.286 32.500 0.020 0.000 0.736 511 K HN 0.460 nan 8.250 nan 0.000 0.453 512 L N 0.691 121.927 121.223 0.021 0.000 2.179 512 L HA -0.099 4.244 4.340 0.005 0.000 0.208 512 L C 2.494 179.360 176.870 -0.006 0.000 1.096 512 L CA 0.970 55.807 54.840 -0.005 0.000 0.779 512 L CB -0.200 41.840 42.059 -0.032 0.000 0.922 512 L HN 0.226 nan 8.230 nan 0.000 0.443 513 E N 0.683 120.892 120.200 0.014 0.000 2.110 513 E HA -0.216 4.137 4.350 0.005 0.000 0.193 513 E C 2.308 178.919 176.600 0.018 0.000 0.988 513 E CA 1.059 57.471 56.400 0.019 0.000 0.804 513 E CB 0.038 29.763 29.700 0.042 0.000 0.745 513 E HN 0.466 nan 8.360 nan 0.000 0.458 514 L N 0.850 122.085 121.223 0.020 0.000 2.093 514 L HA -0.163 4.181 4.340 0.005 0.000 0.208 514 L C 2.170 179.047 176.870 0.013 0.000 1.085 514 L CA 0.818 55.669 54.840 0.019 0.000 0.755 514 L CB -0.330 41.741 42.059 0.019 0.000 0.904 514 L HN 0.117 nan 8.230 nan 0.000 0.435 515 D N 0.272 120.673 120.400 0.003 0.000 2.104 515 D HA -0.200 4.444 4.640 0.005 0.000 0.194 515 D C 2.107 178.403 176.300 -0.007 0.000 0.994 515 D CA 1.277 55.272 54.000 -0.009 0.000 0.830 515 D CB 0.001 40.789 40.800 -0.020 0.000 0.959 515 D HN 0.368 nan 8.370 nan 0.000 0.452 516 E N 0.456 120.654 120.200 -0.004 0.000 2.077 516 E HA -0.140 4.214 4.350 0.005 0.000 0.193 516 E C 2.087 178.698 176.600 0.018 0.000 0.989 516 E CA 0.708 57.109 56.400 0.001 0.000 0.800 516 E CB 0.070 29.768 29.700 -0.003 0.000 0.746 516 E HN 0.221 nan 8.360 nan 0.000 0.452 517 K N 0.524 120.938 120.400 0.022 0.000 2.063 517 K HA -0.146 4.177 4.320 0.005 0.000 0.208 517 K C 2.208 178.838 176.600 0.049 0.000 1.048 517 K CA 1.161 57.467 56.287 0.033 0.000 0.928 517 K CB -0.032 32.485 32.500 0.029 0.000 0.713 517 K HN -0.001 nan 8.250 nan 0.000 0.442 518 R N 0.205 120.734 120.500 0.048 0.000 2.075 518 R HA -0.061 4.282 4.340 0.005 0.000 0.232 518 R C 2.324 178.691 176.300 0.112 0.000 1.126 518 R CA 1.222 57.368 56.100 0.076 0.000 0.963 518 R CB -0.140 30.192 30.300 0.054 0.000 0.858 518 R HN 0.108 nan 8.270 nan 0.000 0.435 519 R N 0.491 121.029 120.500 0.063 0.000 2.115 519 R HA -0.093 4.250 4.340 0.005 0.000 0.230 519 R C 2.153 178.531 176.300 0.130 0.000 1.111 519 R CA 1.127 57.268 56.100 0.069 0.000 0.976 519 R CB -0.038 30.259 30.300 -0.005 0.000 0.870 519 R HN 0.100 nan 8.270 nan 0.000 0.445 520 K N 0.608 121.064 120.400 0.094 0.000 2.103 520 K HA -0.086 4.237 4.320 0.005 0.000 0.204 520 K C 1.952 178.612 176.600 0.099 0.000 1.052 520 K CA 1.021 57.358 56.287 0.084 0.000 0.945 520 K CB 0.186 32.717 32.500 0.052 0.000 0.722 520 K HN 0.065 nan 8.250 nan 0.000 0.443 521 R N -0.323 120.242 120.500 0.110 0.000 2.092 521 R HA -0.146 4.198 4.340 0.005 0.000 0.231 521 R C 2.153 178.525 176.300 0.121 0.000 1.119 521 R CA 1.393 57.550 56.100 0.095 0.000 0.970 521 R CB -0.398 29.955 30.300 0.089 0.000 0.864 521 R HN 0.425 nan 8.270 nan 0.000 0.440 522 W N 2.508 123.809 121.300 0.000 0.000 2.335 522 W HA -0.218 4.445 4.660 0.004 0.000 0.311 522 W C 0.859 177.378 176.519 -0.000 0.000 1.213 522 W CA 1.652 58.997 57.345 -0.000 0.000 1.274 522 W CB -0.225 29.235 29.460 -0.000 0.000 1.148 522 W HN 0.102 nan 8.180 nan 0.000 0.498 523 D N 0.291 120.853 120.400 0.270 0.000 2.144 523 D HA -0.143 4.501 4.640 0.005 0.000 0.200 523 D C 2.194 178.523 176.300 0.050 0.000 0.978 523 D CA 1.496 55.594 54.000 0.163 0.000 0.833 523 D CB -0.571 40.316 40.800 0.145 0.000 0.961 523 D HN 0.225 nan 8.370 nan 0.000 0.470 524 I N 0.655 121.247 120.570 0.035 0.000 2.163 524 I HA -0.294 3.879 4.170 0.005 0.000 0.243 524 I C 2.572 178.666 176.117 -0.038 0.000 1.085 524 I CA 1.147 62.448 61.300 0.002 0.000 1.347 524 I CB -0.147 37.857 38.000 0.008 0.000 1.044 524 I HN 0.003 nan 8.210 nan 0.000 0.408 525 Q N 0.661 120.413 119.800 -0.081 0.000 2.079 525 Q HA -0.260 4.083 4.340 0.005 0.000 0.200 525 Q C 2.307 178.210 176.000 -0.163 0.000 0.974 525 Q CA 1.481 57.200 55.803 -0.140 0.000 0.840 525 Q CB 0.031 28.639 28.738 -0.216 0.000 0.898 525 Q HN 0.206 nan 8.270 nan 0.000 0.430 526 R N 0.323 120.710 120.500 -0.188 0.000 2.081 526 R HA -0.083 4.261 4.340 0.005 0.000 0.235 526 R C 1.955 178.219 176.300 -0.061 0.000 1.131 526 R CA 1.573 57.586 56.100 -0.145 0.000 0.960 526 R CB -0.372 29.878 30.300 -0.085 0.000 0.856 526 R HN 0.367 nan 8.270 nan 0.000 0.436 527 I N -0.066 120.484 120.570 -0.033 0.000 2.252 527 I HA -0.229 3.945 4.170 0.005 0.000 0.245 527 I C 2.464 178.566 176.117 -0.025 0.000 1.102 527 I CA 1.231 62.522 61.300 -0.015 0.000 1.385 527 I CB -0.227 37.773 38.000 -0.000 0.000 1.064 527 I HN 0.167 nan 8.210 nan 0.000 0.414 528 R N 0.509 120.987 120.500 -0.036 0.000 2.096 528 R HA -0.175 4.168 4.340 0.005 0.000 0.235 528 R C 2.150 178.424 176.300 -0.042 0.000 1.127 528 R CA 1.444 57.522 56.100 -0.037 0.000 0.968 528 R CB -0.197 30.078 30.300 -0.041 0.000 0.861 528 R HN 0.461 nan 8.270 nan 0.000 0.440 529 E N 0.238 120.404 120.200 -0.058 0.000 2.072 529 E HA -0.195 4.158 4.350 0.005 0.000 0.191 529 E C 2.103 178.680 176.600 -0.040 0.000 0.985 529 E CA 0.940 57.305 56.400 -0.058 0.000 0.801 529 E CB 0.067 29.716 29.700 -0.085 0.000 0.750 529 E HN 0.365 nan 8.360 nan 0.000 0.452 530 Q N 0.333 120.114 119.800 -0.033 0.000 2.084 530 Q HA -0.140 4.204 4.340 0.005 0.000 0.202 530 Q C 2.187 178.178 176.000 -0.015 0.000 0.978 530 Q CA 1.139 56.931 55.803 -0.019 0.000 0.844 530 Q CB -0.026 28.705 28.738 -0.010 0.000 0.898 530 Q HN 0.140 nan 8.270 nan 0.000 0.426 531 R N 0.029 120.520 120.500 -0.016 0.000 2.092 531 R HA -0.086 4.257 4.340 0.005 0.000 0.231 531 R C 2.166 178.458 176.300 -0.014 0.000 1.119 531 R CA 1.071 57.164 56.100 -0.013 0.000 0.970 531 R CB -0.161 30.132 30.300 -0.012 0.000 0.864 531 R HN 0.270 nan 8.270 nan 0.000 0.440 532 I N 0.514 121.073 120.570 -0.018 0.000 2.252 532 I HA -0.264 3.909 4.170 0.005 0.000 0.245 532 I C 2.071 178.179 176.117 -0.015 0.000 1.102 532 I CA 1.196 62.485 61.300 -0.018 0.000 1.385 532 I CB -0.130 37.857 38.000 -0.023 0.000 1.064 532 I HN 0.127 nan 8.210 nan 0.000 0.414 533 L N 0.400 121.613 121.223 -0.016 0.000 2.093 533 L HA -0.209 4.134 4.340 0.005 0.000 0.208 533 L C 2.740 179.605 176.870 -0.009 0.000 1.085 533 L CA 1.358 56.190 54.840 -0.014 0.000 0.755 533 L CB -0.596 41.455 42.059 -0.015 0.000 0.904 533 L HN 0.415 nan 8.230 nan 0.000 0.435 534 Q N 0.364 120.159 119.800 -0.008 0.000 2.245 534 Q HA -0.088 4.255 4.340 0.005 0.000 0.201 534 Q C 0.854 176.851 176.000 -0.005 0.000 0.955 534 Q CA 0.672 56.472 55.803 -0.006 0.000 0.870 534 Q CB -0.023 28.712 28.738 -0.004 0.000 0.945 534 Q HN 0.374 nan 8.270 nan 0.000 0.461 535 R N 1.145 121.641 120.500 -0.007 0.000 3.070 535 R HA 0.490 4.833 4.340 0.005 0.000 0.252 535 R C -1.019 175.277 176.300 -0.006 0.000 1.370 535 R CA -0.071 56.026 56.100 -0.006 0.000 1.482 535 R CB 0.390 30.686 30.300 -0.006 0.000 1.220 535 R HN 0.175 nan 8.270 nan 0.000 0.622 536 L N 0.000 121.220 121.223 -0.006 0.000 2.949 536 L HA 0.000 4.343 4.340 0.005 0.000 0.249 536 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 536 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 536 L HN 0.000 nan 8.230 nan 0.000 0.502