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 1kjy_1_D DATA FIRST_RESID 1496 DATA SEQUENCE DIEGLVELLN RVQSSGAHDQ RGLLRKEDLV LPEF 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 0.000 176.300 176.300 0.000 0.000 2.045 1496 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1496 D CB 0.000 40.800 40.800 0.000 0.000 0.688 1497 I N 0.708 121.278 120.570 -0.000 0.000 2.394 1497 I HA -0.045 4.125 4.170 0.000 0.000 0.251 1497 I C 2.060 178.177 176.117 -0.000 0.000 1.136 1497 I CA 1.302 62.602 61.300 -0.000 0.000 1.425 1497 I CB -1.201 36.799 38.000 -0.000 0.000 1.079 1497 I HN 0.552 nan 8.210 nan 0.000 0.425 1498 E N 1.556 121.756 120.200 0.000 0.000 2.097 1498 E HA -0.182 4.168 4.350 0.000 0.000 0.196 1498 E C 2.290 178.890 176.600 0.001 0.000 1.000 1498 E CA 1.804 58.204 56.400 0.000 0.000 0.804 1498 E CB -0.671 29.029 29.700 0.000 0.000 0.740 1498 E HN 0.414 nan 8.360 nan 0.000 0.454 1499 G N 0.594 109.394 108.800 0.001 0.000 2.446 1499 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 1499 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 1499 G C 1.494 176.394 174.900 0.001 0.000 1.168 1499 G CA 0.947 46.048 45.100 0.001 0.000 0.771 1499 G HN 0.369 nan 8.290 nan 0.000 0.551 1500 L N 0.804 122.027 121.223 0.000 0.000 2.131 1500 L HA 0.040 4.380 4.340 0.000 0.000 0.210 1500 L C 2.842 179.712 176.870 -0.000 0.000 1.092 1500 L CA 1.183 56.023 54.840 0.000 0.000 0.759 1500 L CB -0.295 41.764 42.059 -0.000 0.000 0.903 1500 L HN 0.099 nan 8.230 nan 0.000 0.435 1501 V N -0.903 119.010 119.914 -0.000 0.000 2.453 1501 V HA -0.200 3.920 4.120 0.000 0.000 0.247 1501 V C 2.407 178.501 176.094 -0.000 0.000 1.048 1501 V CA 1.512 63.811 62.300 -0.001 0.000 1.049 1501 V CB -0.425 31.398 31.823 -0.001 0.000 0.672 1501 V HN 0.443 nan 8.190 nan 0.000 0.457 1502 E N -0.097 120.104 120.200 0.001 0.000 2.017 1502 E HA -0.194 4.156 4.350 0.000 0.000 0.193 1502 E C 2.267 178.868 176.600 0.002 0.000 0.997 1502 E CA 1.158 57.559 56.400 0.002 0.000 0.804 1502 E CB -0.227 29.475 29.700 0.002 0.000 0.757 1502 E HN 0.259 nan 8.360 nan 0.000 0.448 1503 L N 1.130 122.354 121.223 0.002 0.000 1.997 1503 L HA -0.239 4.101 4.340 0.000 0.000 0.216 1503 L C 2.240 179.111 176.870 0.001 0.000 1.074 1503 L CA 1.673 56.514 54.840 0.002 0.000 0.763 1503 L CB -0.918 41.142 42.059 0.002 0.000 0.890 1503 L HN 0.279 nan 8.230 nan 0.000 0.434 1504 L N -0.343 120.880 121.223 -0.000 0.000 2.042 1504 L HA -0.262 4.078 4.340 0.000 0.000 0.210 1504 L C 2.280 179.148 176.870 -0.003 0.000 1.076 1504 L CA 1.299 56.138 54.840 -0.002 0.000 0.749 1504 L CB -0.453 41.605 42.059 -0.002 0.000 0.893 1504 L HN 0.405 nan 8.230 nan 0.000 0.432 1505 N N -0.468 118.230 118.700 -0.002 0.000 2.354 1505 N HA -0.088 4.652 4.740 0.000 0.000 0.179 1505 N C 1.878 177.387 175.510 -0.002 0.000 1.021 1505 N CA 0.843 53.891 53.050 -0.004 0.000 0.887 1505 N CB -0.019 38.466 38.487 -0.003 0.000 0.974 1505 N HN 0.361 nan 8.380 nan 0.000 0.437 1506 R N 0.287 120.789 120.500 0.003 0.000 2.075 1506 R HA 0.090 4.430 4.340 0.000 0.000 0.226 1506 R C 1.990 178.296 176.300 0.010 0.000 1.114 1506 R CA 0.676 56.781 56.100 0.009 0.000 0.972 1506 R CB -0.175 30.131 30.300 0.011 0.000 0.869 1506 R HN 0.003 nan 8.270 nan 0.000 0.437 1507 V N 0.688 120.606 119.914 0.006 0.000 2.871 1507 V HA -0.139 3.981 4.120 0.000 0.000 0.256 1507 V C 1.914 178.009 176.094 0.001 0.000 1.082 1507 V CA 1.310 63.614 62.300 0.007 0.000 1.105 1507 V CB -0.222 31.604 31.823 0.005 0.000 0.713 1507 V HN 0.299 nan 8.190 nan 0.000 0.473 1508 Q N 0.095 119.892 119.800 -0.005 0.000 2.360 1508 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 1508 Q C 1.735 177.720 176.000 -0.025 0.000 0.915 1508 Q CA 0.767 56.563 55.803 -0.012 0.000 0.943 1508 Q CB 0.283 29.014 28.738 -0.011 0.000 1.064 1508 Q HN 0.739 nan 8.270 nan 0.000 0.511 1509 S N -2.815 112.867 115.700 -0.030 0.000 2.578 1509 S HA 0.129 4.599 4.470 0.000 0.000 0.228 1509 S C 1.225 175.766 174.600 -0.098 0.000 1.022 1509 S CA -0.145 58.015 58.200 -0.067 0.000 0.967 1509 S CB 0.438 63.599 63.200 -0.065 0.000 0.914 1509 S HN 0.137 nan 8.310 nan 0.000 0.515 1510 S N 1.754 117.439 115.700 -0.025 0.000 2.609 1510 S HA 0.133 4.603 4.470 0.000 0.000 0.250 1510 S C 1.031 175.649 174.600 0.029 0.000 0.974 1510 S CA 0.822 59.048 58.200 0.043 0.000 0.962 1510 S CB -0.541 62.694 63.200 0.058 0.000 0.756 1510 S HN 0.832 nan 8.310 nan 0.000 0.539 1511 G N -0.247 108.502 108.800 -0.084 0.000 4.412 1511 G HA2 0.563 4.523 3.960 0.000 0.000 0.262 1511 G HA3 0.563 4.523 3.960 0.000 0.000 0.262 1511 G C -0.012 174.802 174.900 -0.143 0.000 1.142 1511 G CA 0.109 45.169 45.100 -0.065 0.000 0.783 1511 G HN 0.291 nan 8.290 nan 0.000 0.533 1512 A N 0.554 123.175 122.820 -0.332 0.000 2.630 1512 A HA 0.367 4.687 4.320 0.000 0.000 0.287 1512 A C 0.185 177.620 177.584 -0.249 0.000 1.040 1512 A CA -0.340 51.546 52.037 -0.251 0.000 0.971 1512 A CB 0.063 18.925 19.000 -0.231 0.000 1.241 1512 A HN 0.445 nan 8.150 nan 0.000 0.558 1513 H N 1.313 120.380 119.070 -0.004 0.000 2.620 1513 H HA 0.202 4.758 4.556 0.000 0.000 0.313 1513 H C 0.863 176.187 175.328 -0.006 0.000 1.075 1513 H CA 0.824 56.870 56.048 -0.005 0.000 1.397 1513 H CB 0.902 30.660 29.762 -0.005 0.000 1.446 1513 H HN 0.622 nan 8.280 nan 0.000 0.493 1514 D N 1.660 122.127 120.400 0.112 0.000 4.043 1514 D HA -0.353 4.287 4.640 0.000 0.000 0.179 1514 D C 0.184 176.505 176.300 0.035 0.000 1.767 1514 D CA 1.898 55.933 54.000 0.059 0.000 0.937 1514 D CB -0.842 39.988 40.800 0.050 0.000 0.782 1514 D HN 0.577 nan 8.370 nan 0.000 0.777 1515 Q N -0.042 119.781 119.800 0.038 0.000 2.375 1515 Q HA 0.351 4.691 4.340 0.000 0.000 0.316 1515 Q C -0.104 175.902 176.000 0.010 0.000 0.927 1515 Q CA -0.263 55.552 55.803 0.020 0.000 1.029 1515 Q CB 0.644 29.394 28.738 0.021 0.000 1.202 1515 Q HN 0.364 nan 8.270 nan 0.000 0.431 1516 R N -0.441 120.063 120.500 0.005 0.000 2.566 1516 R HA 0.570 4.910 4.340 0.000 0.000 0.271 1516 R C -0.680 175.617 176.300 -0.004 0.000 1.071 1516 R CA 0.109 56.207 56.100 -0.003 0.000 0.915 1516 R CB 1.275 31.567 30.300 -0.013 0.000 1.228 1516 R HN 0.325 nan 8.270 nan 0.000 0.449 1517 G N 2.295 111.093 108.800 -0.004 0.000 2.685 1517 G HA2 -0.178 3.782 3.960 0.000 0.000 0.387 1517 G HA3 -0.178 3.782 3.960 0.000 0.000 0.387 1517 G C -0.828 174.071 174.900 -0.000 0.000 1.324 1517 G CA -0.536 44.562 45.100 -0.003 0.000 0.878 1517 G HN 0.534 nan 8.290 nan 0.000 0.527 1518 L N -0.266 120.957 121.223 -0.000 0.000 2.483 1518 L HA 0.295 4.635 4.340 0.000 0.000 0.275 1518 L C 1.268 178.140 176.870 0.003 0.000 1.220 1518 L CA -0.801 54.040 54.840 0.002 0.000 0.833 1518 L CB 0.314 42.373 42.059 0.001 0.000 1.102 1518 L HN 0.646 nan 8.230 nan 0.000 0.490 1519 L N 3.262 124.487 121.223 0.004 0.000 2.490 1519 L HA 0.137 4.477 4.340 0.000 0.000 0.274 1519 L C 0.231 177.105 176.870 0.007 0.000 1.201 1519 L CA 0.718 55.562 54.840 0.006 0.000 0.869 1519 L CB 0.165 42.228 42.059 0.007 0.000 1.123 1519 L HN 0.615 nan 8.230 nan 0.000 0.484 1520 R N 1.929 122.434 120.500 0.008 0.000 2.604 1520 R HA 0.462 4.802 4.340 0.000 0.000 0.281 1520 R C 0.515 176.822 176.300 0.011 0.000 1.020 1520 R CA -0.939 55.167 56.100 0.009 0.000 0.899 1520 R CB 0.981 31.286 30.300 0.008 0.000 1.205 1520 R HN 0.359 nan 8.270 nan 0.000 0.450 1521 K N 1.437 121.844 120.400 0.011 0.000 2.159 1521 K HA -0.356 3.964 4.320 0.000 0.000 0.217 1521 K C 1.425 178.033 176.600 0.014 0.000 1.048 1521 K CA 2.498 58.792 56.287 0.012 0.000 0.941 1521 K CB -0.506 32.000 32.500 0.011 0.000 0.738 1521 K HN 0.826 nan 8.250 nan 0.000 0.469 1522 E N 0.749 120.957 120.200 0.014 0.000 2.026 1522 E HA -0.239 4.111 4.350 0.000 0.000 0.206 1522 E C 1.355 177.966 176.600 0.017 0.000 1.028 1522 E CA 1.954 58.363 56.400 0.016 0.000 0.845 1522 E CB -0.136 29.574 29.700 0.016 0.000 0.772 1522 E HN 0.359 nan 8.360 nan 0.000 0.462 1523 D N -0.011 120.399 120.400 0.017 0.000 2.389 1523 D HA -0.154 4.486 4.640 0.000 0.000 0.221 1523 D C 1.597 177.906 176.300 0.015 0.000 0.974 1523 D CA 0.737 54.746 54.000 0.015 0.000 0.923 1523 D CB -0.020 40.788 40.800 0.014 0.000 0.892 1523 D HN 0.330 nan 8.370 nan 0.000 0.518 1524 L N 0.511 121.744 121.223 0.018 0.000 2.607 1524 L HA 0.082 4.422 4.340 0.000 0.000 0.228 1524 L C 0.405 177.293 176.870 0.030 0.000 1.123 1524 L CA -0.130 54.724 54.840 0.023 0.000 0.890 1524 L CB 0.615 42.687 42.059 0.021 0.000 1.103 1524 L HN -0.238 nan 8.230 nan 0.000 0.468 1525 V N 2.402 122.333 119.914 0.028 0.000 2.416 1525 V HA -0.092 4.028 4.120 0.000 0.000 0.267 1525 V C 0.779 176.903 176.094 0.050 0.000 1.007 1525 V CA -0.038 62.282 62.300 0.034 0.000 1.102 1525 V CB 0.272 32.112 31.823 0.028 0.000 1.035 1525 V HN 0.236 nan 8.190 nan 0.000 0.473 1526 L N 9.396 130.661 121.223 0.069 0.000 2.706 1526 L HA 0.083 4.423 4.340 0.000 0.000 0.282 1526 L C -1.058 175.896 176.870 0.140 0.000 1.219 1526 L CA -0.896 54.017 54.840 0.122 0.000 0.935 1526 L CB 0.671 42.805 42.059 0.126 0.000 1.204 1526 L HN 0.519 nan 8.230 nan 0.000 0.491 1527 P HA -0.092 nan 4.420 nan 0.000 0.269 1527 P C -0.408 177.032 177.300 0.233 0.000 1.217 1527 P CA -0.231 62.956 63.100 0.145 0.000 0.783 1527 P CB 0.460 32.185 31.700 0.042 0.000 0.898 1528 E N 0.684 120.973 120.200 0.148 0.000 3.265 1528 E HA 0.014 4.364 4.350 0.000 0.000 0.262 1528 E C -0.201 176.511 176.600 0.186 0.000 1.480 1528 E CA -0.231 56.244 56.400 0.125 0.000 1.548 1528 E CB -0.847 28.896 29.700 0.072 0.000 1.330 1528 E HN 0.340 nan 8.360 nan 0.000 0.431 1529 F N 0.000 119.949 119.950 -0.002 0.000 2.286 1529 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1529 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1529 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 1529 F HN 0.000 nan 8.300 nan 0.000 0.574