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_F 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 0.000 174.574 174.600 -0.044 0.000 1.055 605 S CA 0.000 58.250 58.200 0.083 0.000 1.107 605 S CB 0.000 63.311 63.200 0.185 0.000 0.593 606 K N 1.319 121.549 120.400 -0.283 0.000 2.295 606 K HA 0.328 4.648 4.320 -0.000 0.000 0.270 606 K C 0.606 177.072 176.600 -0.225 0.000 1.011 606 K CA -0.310 55.701 56.287 -0.460 0.000 0.953 606 K CB 0.650 32.879 32.500 -0.453 0.000 0.956 606 K HN 0.592 nan 8.250 nan 0.000 0.477 607 C N 4.327 123.534 119.300 -0.156 0.000 2.611 607 C HA 0.044 4.504 4.460 -0.000 0.000 0.416 607 C C 1.948 176.844 174.990 -0.156 0.000 1.366 607 C CA -0.078 58.890 59.018 -0.082 0.000 1.761 607 C CB -0.316 27.461 27.740 0.062 0.000 2.619 607 C HN 1.025 nan 8.230 nan 0.000 0.606 608 R N 2.044 122.355 120.500 -0.315 0.000 2.193 608 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 608 R C 0.893 177.071 176.300 -0.203 0.000 1.110 608 R CA 0.971 56.838 56.100 -0.388 0.000 0.988 608 R CB -0.146 29.675 30.300 -0.799 0.000 0.871 608 R HN 0.724 nan 8.270 nan 0.000 0.458 609 K N 0.070 120.440 120.400 -0.050 0.000 2.451 609 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 609 K C 0.926 177.529 176.600 0.004 0.000 1.020 609 K CA 0.239 56.560 56.287 0.058 0.000 1.008 609 K CB 1.055 33.644 32.500 0.149 0.000 0.917 609 K HN 0.080 nan 8.250 nan 0.000 0.478 610 A N 3.974 126.796 122.820 0.004 0.000 1.863 610 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 610 A C 1.465 179.039 177.584 -0.017 0.000 1.233 610 A CA 2.054 54.084 52.037 -0.013 0.000 0.655 610 A CB -1.201 17.798 19.000 -0.002 0.000 0.839 610 A HN 0.852 nan 8.150 nan 0.000 0.454 611 G N -1.714 107.086 108.800 -0.000 0.000 3.943 611 G HA2 0.385 4.345 3.960 -0.000 0.000 0.275 611 G HA3 0.385 4.345 3.960 -0.000 0.000 0.275 611 G C -0.377 174.523 174.900 0.001 0.000 1.234 611 G CA 0.402 45.498 45.100 -0.007 0.000 1.522 611 G HN 0.597 nan 8.290 nan 0.000 0.636 612 C N 1.094 120.391 119.300 -0.006 0.000 2.369 612 C HA 0.485 4.945 4.460 -0.000 0.000 0.322 612 C C 1.457 176.408 174.990 -0.064 0.000 1.258 612 C CA -0.556 58.474 59.018 0.020 0.000 1.487 612 C CB 0.833 28.633 27.740 0.100 0.000 2.165 612 C HN 0.307 nan 8.230 nan 0.000 0.483 613 V N 4.457 124.279 119.914 -0.153 0.000 3.052 613 V HA 0.064 4.184 4.120 -0.000 0.000 0.254 613 V C 0.496 176.436 176.094 -0.256 0.000 1.100 613 V CA 0.599 62.742 62.300 -0.262 0.000 1.112 613 V CB -1.445 30.165 31.823 -0.356 0.000 0.738 613 V HN 0.813 nan 8.190 nan 0.000 0.469 614 Y N -0.563 119.755 120.300 0.029 0.000 2.357 614 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 614 Y C 0.270 176.212 175.900 0.071 0.000 1.260 614 Y CA -0.939 57.240 58.100 0.131 0.000 1.425 614 Y CB 0.112 38.643 38.460 0.119 0.000 1.326 614 Y HN -0.006 nan 8.280 nan 0.000 0.580 615 F N 0.471 120.528 119.950 0.179 0.000 2.385 615 F HA 0.516 5.043 4.527 -0.001 0.000 0.336 615 F C 0.989 176.833 175.800 0.073 0.000 1.100 615 F CA -0.450 57.601 58.000 0.084 0.000 1.116 615 F CB 0.891 39.923 39.000 0.053 0.000 1.166 615 F HN 0.578 nan 8.300 nan 0.000 0.511 616 G N 0.307 109.201 108.800 0.157 0.000 2.525 616 G HA2 0.505 4.465 3.960 -0.000 0.000 0.287 616 G HA3 0.505 4.465 3.960 -0.000 0.000 0.287 616 G C -1.070 173.876 174.900 0.076 0.000 1.350 616 G CA -0.395 44.758 45.100 0.089 0.000 1.039 616 G HN 0.613 nan 8.290 nan 0.000 0.513 617 T N -1.319 113.248 114.554 0.022 0.000 2.993 617 T HA 0.493 4.843 4.350 -0.000 0.000 0.312 617 T C -2.104 172.574 174.700 -0.036 0.000 1.115 617 T CA -1.127 60.969 62.100 -0.006 0.000 1.027 617 T CB 2.047 70.900 68.868 -0.024 0.000 1.116 617 T HN 0.120 nan 8.240 nan 0.000 0.464 618 P HA -0.075 nan 4.420 nan 0.000 0.216 618 P C 0.993 178.269 177.300 -0.041 0.000 1.150 618 P CA 1.229 64.313 63.100 -0.027 0.000 0.843 618 P CB 0.155 31.845 31.700 -0.017 0.000 0.787 619 E N -1.262 118.896 120.200 -0.070 0.000 2.401 619 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 619 E C 0.575 177.026 176.600 -0.250 0.000 1.023 619 E CA 0.520 56.854 56.400 -0.110 0.000 0.859 619 E CB -0.497 29.142 29.700 -0.103 0.000 0.780 619 E HN 0.272 nan 8.360 nan 0.000 0.523 620 N N 0.604 119.133 118.700 -0.285 0.000 2.328 620 N HA 0.082 4.822 4.740 -0.000 0.000 0.247 620 N C -0.831 174.698 175.510 0.033 0.000 1.165 620 N CA 0.039 52.754 53.050 -0.558 0.000 0.873 620 N CB 0.567 38.772 38.487 -0.471 0.000 1.125 620 N HN 0.015 nan 8.380 nan 0.000 0.513 621 K N -0.317 120.142 120.400 0.100 0.000 3.035 621 K HA -0.242 4.078 4.320 -0.000 0.000 0.262 621 K C 0.793 177.426 176.600 0.055 0.000 1.024 621 K CA 0.566 56.975 56.287 0.203 0.000 0.748 621 K CB -1.658 31.110 32.500 0.446 0.000 1.247 621 K HN 0.430 nan 8.250 nan 0.000 0.482 622 G N -1.106 107.668 108.800 -0.044 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 0.054 174.779 174.900 -0.292 0.000 0.979 622 G CA 0.304 45.286 45.100 -0.198 0.000 0.641 622 G HN 0.266 nan 8.290 nan 0.000 0.530 623 F N 1.254 121.210 119.950 0.012 0.000 2.377 623 F HA 0.567 5.095 4.527 0.001 0.000 0.328 623 F C 1.820 177.644 175.800 0.040 0.000 1.094 623 F CA -0.546 57.471 58.000 0.028 0.000 1.093 623 F CB 0.648 39.701 39.000 0.089 0.000 1.214 623 F HN 0.451 nan 8.300 nan 0.000 0.518 624 C N 0.221 119.677 119.300 0.259 0.000 2.649 624 C HA 0.172 4.632 4.460 -0.000 0.000 0.377 624 C C 1.983 177.076 174.990 0.171 0.000 1.321 624 C CA -0.084 59.042 59.018 0.180 0.000 2.368 624 C CB 0.524 28.376 27.740 0.187 0.000 2.597 624 C HN 1.023 nan 8.230 nan 0.000 0.678 625 T N 0.218 114.825 114.554 0.087 0.000 2.699 625 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 625 T C 1.481 176.259 174.700 0.130 0.000 1.036 625 T CA 2.219 64.376 62.100 0.095 0.000 1.147 625 T CB -0.426 68.459 68.868 0.029 0.000 0.862 625 T HN 0.678 nan 8.240 nan 0.000 0.446 626 L N -0.140 121.111 121.223 0.045 0.000 2.341 626 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 626 L C 2.848 179.738 176.870 0.034 0.000 1.115 626 L CA 0.452 55.305 54.840 0.021 0.000 0.820 626 L CB -0.388 41.643 42.059 -0.046 0.000 0.944 626 L HN 0.412 nan 8.230 nan 0.000 0.452 627 C N -0.618 118.725 119.300 0.071 0.000 2.450 627 C HA -0.135 4.325 4.460 -0.000 0.000 0.279 627 C C 2.651 177.548 174.990 -0.155 0.000 1.335 627 C CA 0.095 59.115 59.018 0.002 0.000 1.749 627 C CB -0.683 27.156 27.740 0.165 0.000 1.963 627 C HN 0.525 nan 8.230 nan 0.000 0.501 628 F N 1.868 121.748 119.950 -0.117 0.000 2.113 628 F HA -0.055 4.472 4.527 0.000 0.000 0.297 628 F C 1.998 177.764 175.800 -0.056 0.000 1.103 628 F CA 1.570 59.513 58.000 -0.095 0.000 1.248 628 F CB -0.445 38.595 39.000 0.067 0.000 0.999 628 F HN 0.142 nan 8.300 nan 0.000 0.475 629 I N 0.190 120.727 120.570 -0.056 0.000 2.394 629 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 629 I C 2.448 178.470 176.117 -0.158 0.000 1.136 629 I CA 1.635 62.851 61.300 -0.140 0.000 1.425 629 I CB -0.622 37.370 38.000 -0.013 0.000 1.079 629 I HN 0.257 nan 8.210 nan 0.000 0.425 630 E N 0.276 120.406 120.200 -0.117 0.000 2.150 630 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 630 E C 2.145 178.682 176.600 -0.105 0.000 0.985 630 E CA 1.136 57.477 56.400 -0.098 0.000 0.814 630 E CB 0.013 29.670 29.700 -0.071 0.000 0.752 630 E HN 0.450 nan 8.360 nan 0.000 0.466 631 Y N 1.154 121.211 120.300 -0.406 0.000 2.243 631 Y HA -0.011 4.539 4.550 -0.001 0.000 0.293 631 Y C 2.359 178.031 175.900 -0.381 0.000 1.124 631 Y CA 1.345 59.171 58.100 -0.457 0.000 1.159 631 Y CB -0.189 37.830 38.460 -0.735 0.000 1.008 631 Y HN -0.099 nan 8.280 nan 0.000 0.527 632 R N -0.197 120.052 120.500 -0.419 0.000 2.092 632 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 632 R C 1.899 178.032 176.300 -0.278 0.000 1.119 632 R CA 1.618 57.453 56.100 -0.443 0.000 0.970 632 R CB 0.033 29.975 30.300 -0.596 0.000 0.864 632 R HN 0.186 nan 8.270 nan 0.000 0.440 633 E N 0.211 120.282 120.200 -0.215 0.000 2.051 633 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 633 E C 1.617 178.140 176.600 -0.127 0.000 0.979 633 E CA 0.953 57.268 56.400 -0.143 0.000 0.803 633 E CB -0.065 29.572 29.700 -0.106 0.000 0.761 633 E HN 0.263 nan 8.360 nan 0.000 0.451 634 N N 0.607 119.230 118.700 -0.128 0.000 2.149 634 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 634 N C 0.956 176.369 175.510 -0.161 0.000 1.019 634 N CA 0.806 53.789 53.050 -0.112 0.000 0.857 634 N CB -0.008 38.435 38.487 -0.073 0.000 0.997 634 N HN 0.055 nan 8.380 nan 0.000 0.426 635 K N 0.000 120.250 120.400 -0.250 0.000 2.780 635 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 635 K CA 0.000 56.120 56.287 -0.278 0.000 0.838 635 K CB 0.000 32.229 32.500 -0.451 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543