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 2om2_1_D DATA FIRST_RESID 1496 DATA SEQUENCE DIEGLVELLN RVQSSGAHDQ RGLLRKEDLV LPEFLQ 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 1496 D HA 0.000 nan 4.640 nan 0.000 0.175 1496 D C 0.000 176.301 176.300 0.002 0.000 2.045 1496 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1496 D CB 0.000 40.801 40.800 0.002 0.000 0.688 1497 I N 1.621 122.192 120.570 0.002 0.000 2.361 1497 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 1497 I C 2.218 178.336 176.117 0.002 0.000 1.133 1497 I CA 1.132 62.433 61.300 0.002 0.000 1.413 1497 I CB -0.674 37.327 38.000 0.002 0.000 1.073 1497 I HN 0.459 nan 8.210 nan 0.000 0.424 1498 E N 1.419 121.620 120.200 0.002 0.000 2.051 1498 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 1498 E C 2.315 178.916 176.600 0.002 0.000 0.991 1498 E CA 1.810 58.211 56.400 0.002 0.000 0.799 1498 E CB -0.659 29.042 29.700 0.002 0.000 0.748 1498 E HN 0.398 nan 8.360 nan 0.000 0.449 1499 G N 0.706 109.507 108.800 0.002 0.000 2.421 1499 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 1499 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 1499 G C 1.521 176.423 174.900 0.003 0.000 1.171 1499 G CA 0.921 46.023 45.100 0.003 0.000 0.775 1499 G HN 0.346 nan 8.290 nan 0.000 0.543 1500 L N 0.928 122.153 121.223 0.003 0.000 2.013 1500 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 1500 L C 2.963 179.835 176.870 0.004 0.000 1.073 1500 L CA 1.560 56.402 54.840 0.003 0.000 0.753 1500 L CB -0.692 41.368 42.059 0.003 0.000 0.890 1500 L HN 0.096 nan 8.230 nan 0.000 0.432 1501 V N -0.234 119.682 119.914 0.003 0.000 2.332 1501 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 1501 V C 2.518 178.615 176.094 0.005 0.000 1.055 1501 V CA 2.076 64.378 62.300 0.004 0.000 1.038 1501 V CB -0.654 31.171 31.823 0.003 0.000 0.651 1501 V HN 0.528 nan 8.190 nan 0.000 0.450 1502 E N -0.320 119.882 120.200 0.004 0.000 2.047 1502 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 1502 E C 2.169 178.772 176.600 0.006 0.000 0.987 1502 E CA 1.351 57.754 56.400 0.005 0.000 0.799 1502 E CB -0.272 29.430 29.700 0.004 0.000 0.752 1502 E HN 0.401 nan 8.360 nan 0.000 0.449 1503 L N 1.277 122.503 121.223 0.006 0.000 2.012 1503 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 1503 L C 2.150 179.025 176.870 0.008 0.000 1.073 1503 L CA 1.547 56.391 54.840 0.007 0.000 0.748 1503 L CB -0.419 41.643 42.059 0.005 0.000 0.891 1503 L HN 0.128 nan 8.230 nan 0.000 0.431 1504 L N -0.485 120.742 121.223 0.007 0.000 2.012 1504 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 1504 L C 2.373 179.249 176.870 0.010 0.000 1.073 1504 L CA 1.493 56.337 54.840 0.007 0.000 0.748 1504 L CB -0.725 41.337 42.059 0.006 0.000 0.891 1504 L HN 0.412 nan 8.230 nan 0.000 0.431 1505 N N -0.300 118.406 118.700 0.010 0.000 2.188 1505 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 1505 N C 1.918 177.438 175.510 0.017 0.000 1.018 1505 N CA 1.079 54.136 53.050 0.012 0.000 0.858 1505 N CB -0.172 38.321 38.487 0.010 0.000 0.989 1505 N HN 0.332 nan 8.380 nan 0.000 0.426 1506 R N 0.531 121.040 120.500 0.016 0.000 2.061 1506 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 1506 R C 2.250 178.565 176.300 0.025 0.000 1.140 1506 R CA 0.990 57.102 56.100 0.021 0.000 0.940 1506 R CB -0.617 29.693 30.300 0.016 0.000 0.839 1506 R HN 0.022 nan 8.270 nan 0.000 0.429 1507 V N 1.653 121.578 119.914 0.018 0.000 2.287 1507 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 1507 V C 2.292 178.396 176.094 0.017 0.000 1.053 1507 V CA 1.762 64.072 62.300 0.016 0.000 1.027 1507 V CB -0.551 31.278 31.823 0.010 0.000 0.646 1507 V HN 0.400 nan 8.190 nan 0.000 0.447 1508 Q N 0.343 120.153 119.800 0.016 0.000 2.364 1508 Q HA -0.095 4.245 4.340 -0.000 0.000 0.207 1508 Q C 2.197 178.211 176.000 0.024 0.000 0.970 1508 Q CA 1.570 57.382 55.803 0.015 0.000 0.888 1508 Q CB -0.170 28.575 28.738 0.012 0.000 0.951 1508 Q HN 0.813 nan 8.270 nan 0.000 0.469 1509 S N -0.545 115.178 115.700 0.038 0.000 2.556 1509 S HA 0.058 4.528 4.470 -0.000 0.000 0.216 1509 S C 1.072 175.737 174.600 0.108 0.000 0.970 1509 S CA -0.142 58.097 58.200 0.064 0.000 0.912 1509 S CB 0.126 63.363 63.200 0.062 0.000 0.790 1509 S HN 0.256 nan 8.310 nan 0.000 0.504 1510 S N 0.940 116.682 115.700 0.070 0.000 2.633 1510 S HA 0.702 5.172 4.470 -0.000 0.000 0.257 1510 S C 0.860 175.413 174.600 -0.078 0.000 1.265 1510 S CA 0.041 58.275 58.200 0.056 0.000 0.980 1510 S CB -0.104 63.114 63.200 0.029 0.000 1.017 1510 S HN 1.774 nan 8.310 nan 0.000 0.577 1511 G N -0.899 107.772 108.800 -0.214 0.000 2.525 1511 G HA2 0.452 4.412 3.960 -0.000 0.000 0.685 1511 G HA3 0.452 4.412 3.960 -0.000 0.000 0.685 1511 G C -0.121 174.458 174.900 -0.536 0.000 1.290 1511 G CA -0.308 44.628 45.100 -0.272 0.000 0.915 1511 G HN 1.853 nan 8.290 nan 0.000 0.548 1512 A N 0.965 123.604 122.820 -0.301 0.000 2.573 1512 A HA 0.452 4.772 4.320 -0.000 0.000 0.250 1512 A C 0.511 177.930 177.584 -0.274 0.000 1.049 1512 A CA 0.720 52.611 52.037 -0.243 0.000 0.767 1512 A CB -0.364 18.574 19.000 -0.104 0.000 0.965 1512 A HN 0.948 nan 8.150 nan 0.000 0.514 1513 H N 1.724 120.798 119.070 0.006 0.000 2.463 1513 H HA 0.253 4.809 4.556 0.000 0.000 0.332 1513 H C 0.084 175.417 175.328 0.008 0.000 1.127 1513 H CA -0.007 56.045 56.048 0.007 0.000 1.238 1513 H CB 1.272 31.038 29.762 0.007 0.000 1.478 1513 H HN 0.874 nan 8.280 nan 0.000 0.499 1514 D N 1.700 122.183 120.400 0.138 0.000 3.090 1514 D HA -0.173 4.467 4.640 -0.000 0.000 0.215 1514 D C -0.087 176.242 176.300 0.049 0.000 1.140 1514 D CA 0.760 54.806 54.000 0.076 0.000 0.937 1514 D CB -0.861 39.980 40.800 0.069 0.000 1.108 1514 D HN 0.678 nan 8.370 nan 0.000 0.420 1515 Q N -0.252 119.572 119.800 0.039 0.000 2.217 1515 Q HA 0.316 4.656 4.340 -0.000 0.000 0.340 1515 Q C 0.119 176.127 176.000 0.014 0.000 0.893 1515 Q CA -0.109 55.706 55.803 0.019 0.000 1.142 1515 Q CB 1.629 30.371 28.738 0.006 0.000 1.288 1515 Q HN 0.118 nan 8.270 nan 0.000 0.426 1516 R N -0.593 119.919 120.500 0.020 0.000 2.668 1516 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 1516 R C -0.304 176.006 176.300 0.017 0.000 1.019 1516 R CA 0.185 56.295 56.100 0.016 0.000 0.894 1516 R CB 1.459 31.770 30.300 0.018 0.000 1.228 1516 R HN 0.329 nan 8.270 nan 0.000 0.460 1517 G N 2.129 110.936 108.800 0.012 0.000 2.698 1517 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 1517 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 1517 G C -0.642 174.264 174.900 0.010 0.000 1.352 1517 G CA -0.333 44.774 45.100 0.011 0.000 0.879 1517 G HN 0.491 nan 8.290 nan 0.000 0.567 1518 L N -0.412 120.816 121.223 0.009 0.000 2.464 1518 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 1518 L C 1.131 178.006 176.870 0.009 0.000 1.199 1518 L CA -0.967 53.878 54.840 0.008 0.000 0.818 1518 L CB 0.410 42.473 42.059 0.006 0.000 1.102 1518 L HN 0.585 nan 8.230 nan 0.000 0.473 1519 L N 2.532 123.760 121.223 0.008 0.000 2.490 1519 L HA 0.137 4.477 4.340 -0.000 0.000 0.274 1519 L C 0.244 177.118 176.870 0.008 0.000 1.201 1519 L CA 0.726 55.572 54.840 0.009 0.000 0.869 1519 L CB 0.133 42.196 42.059 0.007 0.000 1.123 1519 L HN 0.582 nan 8.230 nan 0.000 0.484 1520 R N 2.810 123.316 120.500 0.009 0.000 2.686 1520 R HA 0.443 4.783 4.340 -0.000 0.000 0.283 1520 R C 0.436 176.740 176.300 0.007 0.000 0.978 1520 R CA -0.927 55.178 56.100 0.007 0.000 0.897 1520 R CB 1.089 31.394 30.300 0.009 0.000 1.192 1520 R HN 0.457 nan 8.270 nan 0.000 0.457 1521 K N 1.372 121.775 120.400 0.004 0.000 2.163 1521 K HA -0.279 4.041 4.320 -0.000 0.000 0.210 1521 K C 1.064 177.666 176.600 0.004 0.000 1.048 1521 K CA 2.501 58.789 56.287 0.003 0.000 0.928 1521 K CB -0.053 32.447 32.500 0.001 0.000 0.716 1521 K HN 0.676 nan 8.250 nan 0.000 0.459 1522 E N 0.663 120.866 120.200 0.005 0.000 2.160 1522 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 1522 E C 1.311 177.917 176.600 0.011 0.000 0.991 1522 E CA 1.185 57.589 56.400 0.007 0.000 0.810 1522 E CB -0.070 29.634 29.700 0.006 0.000 0.742 1522 E HN 0.379 nan 8.360 nan 0.000 0.466 1523 D N 0.280 120.688 120.400 0.014 0.000 2.347 1523 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 1523 D C 1.540 177.849 176.300 0.015 0.000 0.985 1523 D CA 0.568 54.579 54.000 0.018 0.000 0.879 1523 D CB 0.228 41.040 40.800 0.020 0.000 0.919 1523 D HN 0.222 nan 8.370 nan 0.000 0.526 1524 L N 0.700 121.928 121.223 0.008 0.000 2.607 1524 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 1524 L C 0.326 177.195 176.870 -0.002 0.000 1.123 1524 L CA -0.115 54.726 54.840 0.003 0.000 0.890 1524 L CB 0.468 42.527 42.059 0.000 0.000 1.103 1524 L HN -0.253 nan 8.230 nan 0.000 0.468 1525 V N 2.154 122.069 119.914 0.001 0.000 2.450 1525 V HA -0.067 4.053 4.120 -0.000 0.000 0.281 1525 V C 0.547 176.636 176.094 -0.008 0.000 1.019 1525 V CA -0.336 61.962 62.300 -0.003 0.000 1.062 1525 V CB 0.785 32.609 31.823 0.002 0.000 0.979 1525 V HN 0.138 nan 8.190 nan 0.000 0.477 1526 L N 10.085 131.293 121.223 -0.025 0.000 2.559 1526 L HA 0.234 4.574 4.340 -0.000 0.000 0.282 1526 L C -1.506 175.336 176.870 -0.047 0.000 1.232 1526 L CA -0.288 54.522 54.840 -0.051 0.000 0.885 1526 L CB 0.130 42.147 42.059 -0.070 0.000 1.131 1526 L HN 0.524 nan 8.230 nan 0.000 0.498 1527 P HA 0.112 nan 4.420 nan 0.000 0.279 1527 P C -0.013 177.251 177.300 -0.060 0.000 1.239 1527 P CA -0.343 62.756 63.100 -0.002 0.000 0.789 1527 P CB 0.884 32.646 31.700 0.103 0.000 0.933 1528 E N 1.441 121.668 120.200 0.044 0.000 2.114 1528 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 1528 E C 1.461 178.084 176.600 0.037 0.000 1.008 1528 E CA 1.516 57.939 56.400 0.039 0.000 0.810 1528 E CB -0.569 29.177 29.700 0.076 0.000 0.739 1528 E HN 0.670 nan 8.360 nan 0.000 0.456 1529 F N -0.282 119.670 119.950 0.002 0.000 2.664 1529 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 1529 F C 1.353 177.154 175.800 0.002 0.000 1.164 1529 F CA 0.598 58.599 58.000 0.002 0.000 1.472 1529 F CB -0.043 38.958 39.000 0.003 0.000 1.108 1529 F HN -0.111 nan 8.300 nan 0.000 0.596 1530 L N 0.722 121.593 121.223 -0.587 0.000 2.858 1530 L HA 0.146 4.486 4.340 -0.000 0.000 0.251 1530 L C 1.177 177.910 176.870 -0.229 0.000 1.149 1530 L CA -0.449 54.089 54.840 -0.504 0.000 0.955 1530 L CB -0.439 41.218 42.059 -0.670 0.000 1.289 1530 L HN 0.271 nan 8.230 nan 0.000 0.542 1531 Q N 0.000 119.710 119.800 -0.150 0.000 2.315 1531 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1531 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 1531 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 1531 Q HN 0.000 nan 8.270 nan 0.000 0.481