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 3oj4_1_C DATA FIRST_RESID 605 DATA SEQUENCE SKCRKAGCVY FGTPENKGFC TLCFIEYREN K 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 605 S HA 0.000 nan 4.470 nan 0.000 0.327 605 S C 0.000 174.578 174.600 -0.036 0.000 1.055 605 S CA 0.000 58.248 58.200 0.081 0.000 1.107 605 S CB 0.000 63.306 63.200 0.177 0.000 0.593 606 K N 1.272 121.508 120.400 -0.273 0.000 2.295 606 K HA 0.328 4.649 4.320 0.000 0.000 0.270 606 K C 0.572 177.043 176.600 -0.214 0.000 1.011 606 K CA -0.297 55.727 56.287 -0.439 0.000 0.953 606 K CB 0.636 32.874 32.500 -0.437 0.000 0.956 606 K HN 0.574 nan 8.250 nan 0.000 0.477 607 C N 4.276 123.488 119.300 -0.147 0.000 2.611 607 C HA 0.057 4.517 4.460 0.000 0.000 0.416 607 C C 1.961 176.854 174.990 -0.162 0.000 1.366 607 C CA -0.112 58.856 59.018 -0.084 0.000 1.761 607 C CB -0.286 27.490 27.740 0.060 0.000 2.619 607 C HN 1.031 nan 8.230 nan 0.000 0.606 608 R N 2.000 122.305 120.500 -0.324 0.000 2.200 608 R HA -0.078 4.263 4.340 0.000 0.000 0.234 608 R C 0.875 177.041 176.300 -0.224 0.000 1.127 608 R CA 0.972 56.832 56.100 -0.399 0.000 0.989 608 R CB -0.151 29.663 30.300 -0.810 0.000 0.869 608 R HN 0.723 nan 8.270 nan 0.000 0.459 609 K N 0.088 120.442 120.400 -0.078 0.000 2.412 609 K HA 0.017 4.337 4.320 0.000 0.000 0.281 609 K C 0.919 177.517 176.600 -0.004 0.000 1.027 609 K CA 0.261 56.573 56.287 0.042 0.000 0.989 609 K CB 1.064 33.650 32.500 0.143 0.000 0.935 609 K HN 0.078 nan 8.250 nan 0.000 0.475 610 A N 4.009 126.828 122.820 -0.002 0.000 1.863 610 A HA -0.168 4.152 4.320 0.000 0.000 0.218 610 A C 1.470 179.042 177.584 -0.021 0.000 1.233 610 A CA 2.041 54.068 52.037 -0.017 0.000 0.655 610 A CB -1.210 17.787 19.000 -0.005 0.000 0.839 610 A HN 0.855 nan 8.150 nan 0.000 0.454 611 G N -1.716 107.082 108.800 -0.004 0.000 3.943 611 G HA2 0.386 4.347 3.960 0.000 0.000 0.275 611 G HA3 0.386 4.347 3.960 0.000 0.000 0.275 611 G C -0.391 174.507 174.900 -0.004 0.000 1.234 611 G CA 0.391 45.485 45.100 -0.010 0.000 1.522 611 G HN 0.587 nan 8.290 nan 0.000 0.636 612 C N 1.109 120.402 119.300 -0.012 0.000 2.369 612 C HA 0.486 4.947 4.460 0.000 0.000 0.322 612 C C 1.440 176.386 174.990 -0.074 0.000 1.258 612 C CA -0.555 58.469 59.018 0.011 0.000 1.487 612 C CB 0.844 28.641 27.740 0.094 0.000 2.165 612 C HN 0.314 nan 8.230 nan 0.000 0.483 613 V N 4.382 124.193 119.914 -0.171 0.000 3.235 613 V HA 0.076 4.196 4.120 0.000 0.000 0.259 613 V C 0.468 176.414 176.094 -0.246 0.000 1.133 613 V CA 0.557 62.697 62.300 -0.266 0.000 1.128 613 V CB -1.454 30.157 31.823 -0.354 0.000 0.757 613 V HN 0.809 nan 8.190 nan 0.000 0.469 614 Y N -0.488 119.828 120.300 0.027 0.000 2.314 614 Y HA 0.472 5.023 4.550 0.001 0.000 0.334 614 Y C 0.284 176.229 175.900 0.076 0.000 1.266 614 Y CA -1.007 57.171 58.100 0.131 0.000 1.391 614 Y CB 0.102 38.633 38.460 0.119 0.000 1.306 614 Y HN -0.004 nan 8.280 nan 0.000 0.558 615 F N 0.458 120.515 119.950 0.178 0.000 2.385 615 F HA 0.520 5.047 4.527 0.000 0.000 0.336 615 F C 0.997 176.839 175.800 0.070 0.000 1.100 615 F CA -0.439 57.611 58.000 0.083 0.000 1.116 615 F CB 0.881 39.913 39.000 0.052 0.000 1.166 615 F HN 0.578 nan 8.300 nan 0.000 0.511 616 G N 0.242 109.138 108.800 0.160 0.000 2.532 616 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 616 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 616 G C -1.087 173.858 174.900 0.075 0.000 1.349 616 G CA -0.408 44.746 45.100 0.089 0.000 1.038 616 G HN 0.617 nan 8.290 nan 0.000 0.518 617 T N -1.316 113.249 114.554 0.018 0.000 3.041 617 T HA 0.488 4.838 4.350 0.000 0.000 0.321 617 T C -2.117 172.557 174.700 -0.042 0.000 1.184 617 T CA -1.099 60.995 62.100 -0.011 0.000 1.050 617 T CB 2.045 70.896 68.868 -0.028 0.000 1.159 617 T HN 0.119 nan 8.240 nan 0.000 0.469 618 P HA -0.079 nan 4.420 nan 0.000 0.216 618 P C 0.937 178.208 177.300 -0.048 0.000 1.150 618 P CA 1.274 64.356 63.100 -0.031 0.000 0.843 618 P CB 0.156 31.845 31.700 -0.019 0.000 0.787 619 E N -1.314 118.840 120.200 -0.077 0.000 2.409 619 E HA -0.096 4.254 4.350 0.000 0.000 0.198 619 E C 0.575 177.018 176.600 -0.262 0.000 1.024 619 E CA 0.531 56.862 56.400 -0.115 0.000 0.861 619 E CB -0.493 29.145 29.700 -0.103 0.000 0.788 619 E HN 0.262 nan 8.360 nan 0.000 0.521 620 N N 0.582 119.094 118.700 -0.313 0.000 2.328 620 N HA 0.093 4.833 4.740 0.000 0.000 0.247 620 N C -0.877 174.611 175.510 -0.036 0.000 1.165 620 N CA 0.026 52.697 53.050 -0.632 0.000 0.873 620 N CB 0.565 38.717 38.487 -0.558 0.000 1.125 620 N HN 0.005 nan 8.380 nan 0.000 0.513 621 K N -0.284 120.157 120.400 0.068 0.000 3.035 621 K HA -0.243 4.077 4.320 0.000 0.000 0.262 621 K C 0.798 177.436 176.600 0.064 0.000 1.024 621 K CA 0.564 56.966 56.287 0.193 0.000 0.748 621 K CB -1.652 31.109 32.500 0.435 0.000 1.247 621 K HN 0.448 nan 8.250 nan 0.000 0.482 622 G N -1.081 107.695 108.800 -0.040 0.000 2.176 622 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 622 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 622 G C 0.062 174.800 174.900 -0.271 0.000 0.979 622 G CA 0.303 45.292 45.100 -0.185 0.000 0.641 622 G HN 0.268 nan 8.290 nan 0.000 0.530 623 F N 1.318 121.267 119.950 -0.001 0.000 2.377 623 F HA 0.559 5.086 4.527 0.000 0.000 0.328 623 F C 1.840 177.660 175.800 0.033 0.000 1.094 623 F CA -0.513 57.499 58.000 0.021 0.000 1.093 623 F CB 0.641 39.693 39.000 0.087 0.000 1.214 623 F HN 0.451 nan 8.300 nan 0.000 0.518 624 C N 0.236 119.690 119.300 0.255 0.000 2.649 624 C HA 0.169 4.629 4.460 0.000 0.000 0.377 624 C C 1.943 177.035 174.990 0.171 0.000 1.321 624 C CA -0.186 58.939 59.018 0.178 0.000 2.368 624 C CB 0.487 28.338 27.740 0.187 0.000 2.597 624 C HN 1.009 nan 8.230 nan 0.000 0.678 625 T N 0.180 114.786 114.554 0.087 0.000 2.699 625 T HA -0.133 4.218 4.350 0.000 0.000 0.268 625 T C 1.492 176.274 174.700 0.137 0.000 1.036 625 T CA 2.103 64.264 62.100 0.102 0.000 1.147 625 T CB -0.409 68.481 68.868 0.038 0.000 0.862 625 T HN 0.673 nan 8.240 nan 0.000 0.446 626 L N -0.163 121.089 121.223 0.048 0.000 2.341 626 L HA 0.059 4.399 4.340 0.000 0.000 0.214 626 L C 2.786 179.679 176.870 0.038 0.000 1.115 626 L CA 0.395 55.249 54.840 0.024 0.000 0.820 626 L CB -0.361 41.672 42.059 -0.043 0.000 0.944 626 L HN 0.396 nan 8.230 nan 0.000 0.452 627 C N -0.607 118.741 119.300 0.080 0.000 2.450 627 C HA -0.127 4.333 4.460 0.000 0.000 0.279 627 C C 2.649 177.556 174.990 -0.139 0.000 1.335 627 C CA 0.046 59.077 59.018 0.021 0.000 1.749 627 C CB -0.683 27.173 27.740 0.193 0.000 1.963 627 C HN 0.526 nan 8.230 nan 0.000 0.501 628 F N 1.961 121.841 119.950 -0.116 0.000 2.102 628 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 628 F C 1.999 177.760 175.800 -0.065 0.000 1.105 628 F CA 1.555 59.493 58.000 -0.104 0.000 1.239 628 F CB -0.478 38.557 39.000 0.057 0.000 0.991 628 F HN 0.147 nan 8.300 nan 0.000 0.474 629 I N 0.091 120.608 120.570 -0.088 0.000 2.394 629 I HA -0.238 3.932 4.170 0.000 0.000 0.251 629 I C 2.437 178.453 176.117 -0.168 0.000 1.136 629 I CA 1.516 62.712 61.300 -0.174 0.000 1.425 629 I CB -0.617 37.361 38.000 -0.037 0.000 1.079 629 I HN 0.251 nan 8.210 nan 0.000 0.425 630 E N 0.336 120.464 120.200 -0.119 0.000 2.150 630 E HA -0.253 4.097 4.350 0.000 0.000 0.193 630 E C 2.132 178.672 176.600 -0.099 0.000 0.985 630 E CA 1.171 57.514 56.400 -0.095 0.000 0.814 630 E CB 0.020 29.681 29.700 -0.066 0.000 0.752 630 E HN 0.448 nan 8.360 nan 0.000 0.466 631 Y N 1.126 121.187 120.300 -0.398 0.000 2.243 631 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 631 Y C 2.353 178.034 175.900 -0.364 0.000 1.124 631 Y CA 1.307 59.141 58.100 -0.443 0.000 1.159 631 Y CB -0.177 37.850 38.460 -0.722 0.000 1.008 631 Y HN -0.103 nan 8.280 nan 0.000 0.527 632 R N -0.197 120.064 120.500 -0.399 0.000 2.092 632 R HA -0.154 4.186 4.340 0.000 0.000 0.231 632 R C 1.913 178.047 176.300 -0.277 0.000 1.119 632 R CA 1.630 57.472 56.100 -0.431 0.000 0.970 632 R CB 0.024 29.968 30.300 -0.594 0.000 0.864 632 R HN 0.193 nan 8.270 nan 0.000 0.440 633 E N 0.166 120.237 120.200 -0.215 0.000 2.051 633 E HA -0.053 4.298 4.350 0.000 0.000 0.189 633 E C 1.614 178.139 176.600 -0.126 0.000 0.979 633 E CA 0.922 57.235 56.400 -0.144 0.000 0.803 633 E CB -0.039 29.596 29.700 -0.108 0.000 0.761 633 E HN 0.252 nan 8.360 nan 0.000 0.451 634 N N 0.601 119.226 118.700 -0.124 0.000 2.149 634 N HA -0.131 4.610 4.740 0.000 0.000 0.188 634 N C 0.925 176.342 175.510 -0.156 0.000 1.019 634 N CA 0.785 53.770 53.050 -0.107 0.000 0.857 634 N CB 0.004 38.453 38.487 -0.064 0.000 0.997 634 N HN 0.059 nan 8.380 nan 0.000 0.426 635 K N 0.000 120.254 120.400 -0.244 0.000 2.780 635 K HA 0.000 4.320 4.320 0.000 0.000 0.191 635 K CA 0.000 56.122 56.287 -0.275 0.000 0.838 635 K CB 0.000 32.228 32.500 -0.453 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543