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 3oj3_1_N DATA FIRST_RESID 605 DATA SEQUENCE SKCRKAGCVY FGTPENKGFC TLCFIEYREN 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 0.000 174.567 174.600 -0.056 0.000 1.055 605 S CA 0.000 58.234 58.200 0.056 0.000 1.107 605 S CB 0.000 63.209 63.200 0.015 0.000 0.593 606 K N 0.598 120.846 120.400 -0.253 0.000 2.187 606 K HA 0.211 4.531 4.320 0.000 0.000 0.247 606 K C 0.468 176.968 176.600 -0.168 0.000 1.019 606 K CA -0.329 55.714 56.287 -0.407 0.000 0.893 606 K CB 0.463 32.731 32.500 -0.387 0.000 1.025 606 K HN 0.714 nan 8.250 nan 0.000 0.500 607 C N 1.730 120.967 119.300 -0.104 0.000 2.632 607 C HA 0.087 4.547 4.460 0.000 0.000 0.415 607 C C 2.128 177.132 174.990 0.024 0.000 1.332 607 C CA -0.153 58.886 59.018 0.036 0.000 1.874 607 C CB -0.526 27.307 27.740 0.155 0.000 2.596 607 C HN 0.887 nan 8.230 nan 0.000 0.590 608 R N 2.637 123.126 120.500 -0.018 0.000 2.211 608 R HA -0.113 4.227 4.340 0.000 0.000 0.240 608 R C 0.882 177.239 176.300 0.096 0.000 1.144 608 R CA 1.299 57.344 56.100 -0.092 0.000 0.992 608 R CB -0.119 29.884 30.300 -0.494 0.000 0.869 608 R HN 0.761 nan 8.270 nan 0.000 0.462 609 K N 0.206 120.761 120.400 0.260 0.000 2.297 609 K HA 0.194 4.514 4.320 0.000 0.000 0.286 609 K C 0.546 177.215 176.600 0.115 0.000 1.053 609 K CA 0.298 56.730 56.287 0.242 0.000 0.940 609 K CB 0.828 33.480 32.500 0.252 0.000 1.019 609 K HN 0.200 nan 8.250 nan 0.000 0.475 610 A N 3.858 126.729 122.820 0.085 0.000 5.222 610 A HA -0.282 4.038 4.320 0.000 0.000 0.408 610 A C 1.016 178.614 177.584 0.023 0.000 1.507 610 A CA 1.824 53.889 52.037 0.046 0.000 0.959 610 A CB -1.945 17.081 19.000 0.044 0.000 1.542 610 A HN 0.973 nan 8.150 nan 0.000 0.478 611 G N -1.953 106.857 108.800 0.017 0.000 4.699 611 G HA2 0.427 4.387 3.960 0.000 0.000 0.308 611 G HA3 0.427 4.387 3.960 0.000 0.000 0.308 611 G C -0.217 174.677 174.900 -0.011 0.000 1.399 611 G CA 0.657 45.754 45.100 -0.006 0.000 1.221 611 G HN 1.189 nan 8.290 nan 0.000 0.596 612 C N 1.123 120.424 119.300 0.002 0.000 2.499 612 C HA 0.288 4.748 4.460 0.000 0.000 0.386 612 C C 1.846 176.786 174.990 -0.084 0.000 1.293 612 C CA -0.380 58.649 59.018 0.018 0.000 1.884 612 C CB 0.283 28.088 27.740 0.108 0.000 2.509 612 C HN 0.403 nan 8.230 nan 0.000 0.566 613 V N 5.963 125.761 119.914 -0.194 0.000 3.305 613 V HA -0.031 4.090 4.120 0.000 0.000 0.269 613 V C 0.231 176.035 176.094 -0.484 0.000 1.157 613 V CA 1.170 63.230 62.300 -0.399 0.000 1.157 613 V CB -1.550 29.928 31.823 -0.575 0.000 0.772 613 V HN 0.809 nan 8.190 nan 0.000 0.498 614 Y N -1.864 118.456 120.300 0.033 0.000 2.568 614 Y HA 0.618 5.168 4.550 0.001 0.000 0.327 614 Y C -0.139 175.799 175.900 0.063 0.000 1.163 614 Y CA -1.824 56.370 58.100 0.156 0.000 1.219 614 Y CB 0.817 39.369 38.460 0.154 0.000 1.308 614 Y HN -0.083 nan 8.280 nan 0.000 0.503 615 F N 0.581 120.658 119.950 0.212 0.000 2.420 615 F HA 0.542 5.069 4.527 0.000 0.000 0.342 615 F C 0.924 176.782 175.800 0.098 0.000 1.113 615 F CA -0.672 57.394 58.000 0.111 0.000 1.059 615 F CB 0.916 39.960 39.000 0.074 0.000 1.128 615 F HN 0.579 nan 8.300 nan 0.000 0.475 616 G N 0.785 109.686 108.800 0.169 0.000 2.588 616 G HA2 0.464 4.425 3.960 0.000 0.000 0.278 616 G HA3 0.464 4.425 3.960 0.000 0.000 0.278 616 G C -0.862 174.089 174.900 0.086 0.000 1.307 616 G CA -0.268 44.897 45.100 0.109 0.000 1.016 616 G HN 0.617 nan 8.290 nan 0.000 0.503 617 T N -1.147 113.418 114.554 0.018 0.000 3.193 617 T HA 0.463 4.813 4.350 0.000 0.000 0.332 617 T C -2.097 172.564 174.700 -0.065 0.000 1.208 617 T CA -0.908 61.183 62.100 -0.014 0.000 1.080 617 T CB 1.932 70.787 68.868 -0.021 0.000 1.180 617 T HN 0.139 nan 8.240 nan 0.000 0.469 618 P HA -0.110 nan 4.420 nan 0.000 0.215 618 P C 0.864 178.107 177.300 -0.095 0.000 1.163 618 P CA 1.421 64.476 63.100 -0.075 0.000 0.894 618 P CB 0.131 31.800 31.700 -0.052 0.000 0.791 619 E N -1.394 118.744 120.200 -0.104 0.000 2.510 619 E HA -0.091 4.259 4.350 0.000 0.000 0.202 619 E C 0.471 176.916 176.600 -0.258 0.000 1.072 619 E CA 0.580 56.898 56.400 -0.135 0.000 0.883 619 E CB -0.692 28.933 29.700 -0.125 0.000 0.818 619 E HN 0.261 nan 8.360 nan 0.000 0.548 620 N N 0.437 118.971 118.700 -0.277 0.000 2.401 620 N HA 0.109 4.849 4.740 0.000 0.000 0.264 620 N C -0.736 174.753 175.510 -0.036 0.000 1.238 620 N CA -0.034 52.746 53.050 -0.450 0.000 0.889 620 N CB 0.584 38.827 38.487 -0.407 0.000 1.196 620 N HN 0.023 nan 8.380 nan 0.000 0.511 621 K N -0.468 119.888 120.400 -0.073 0.000 2.971 621 K HA -0.255 4.065 4.320 0.000 0.000 0.265 621 K C 0.696 177.057 176.600 -0.399 0.000 1.052 621 K CA 0.783 56.973 56.287 -0.162 0.000 0.780 621 K CB -1.443 30.977 32.500 -0.133 0.000 1.214 621 K HN 0.468 nan 8.250 nan 0.000 0.478 622 G N -1.006 107.614 108.800 -0.299 0.000 2.144 622 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 622 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 622 G C -0.105 174.602 174.900 -0.321 0.000 0.988 622 G CA -0.052 44.855 45.100 -0.321 0.000 0.659 622 G HN 0.168 nan 8.290 nan 0.000 0.522 623 F N 0.849 120.805 119.950 0.010 0.000 2.440 623 F HA 0.672 5.199 4.527 0.000 0.000 0.328 623 F C 1.716 177.560 175.800 0.073 0.000 1.070 623 F CA -0.973 57.066 58.000 0.064 0.000 1.011 623 F CB 0.662 39.755 39.000 0.155 0.000 1.226 623 F HN 0.445 nan 8.300 nan 0.000 0.491 624 C N -0.467 119.034 119.300 0.335 0.000 2.553 624 C HA 0.323 4.783 4.460 0.000 0.000 0.345 624 C C 1.949 177.063 174.990 0.206 0.000 1.369 624 C CA 0.195 59.346 59.018 0.221 0.000 2.447 624 C CB 0.347 28.215 27.740 0.213 0.000 2.358 624 C HN 1.038 nan 8.230 nan 0.000 0.676 625 T N 0.080 114.702 114.554 0.113 0.000 2.684 625 T HA -0.194 4.156 4.350 0.000 0.000 0.267 625 T C 1.553 176.348 174.700 0.159 0.000 1.036 625 T CA 1.967 64.138 62.100 0.117 0.000 1.148 625 T CB -0.654 68.238 68.868 0.041 0.000 0.863 625 T HN 0.717 nan 8.240 nan 0.000 0.436 626 L N 0.037 121.301 121.223 0.068 0.000 2.179 626 L HA 0.059 4.399 4.340 0.000 0.000 0.208 626 L C 3.134 180.016 176.870 0.020 0.000 1.096 626 L CA 0.636 55.497 54.840 0.035 0.000 0.779 626 L CB -0.658 41.390 42.059 -0.019 0.000 0.922 626 L HN 0.407 nan 8.230 nan 0.000 0.443 627 C N -0.476 118.845 119.300 0.035 0.000 2.435 627 C HA -0.178 4.282 4.460 0.000 0.000 0.279 627 C C 2.695 177.520 174.990 -0.276 0.000 1.321 627 C CA 0.340 59.301 59.018 -0.095 0.000 1.752 627 C CB -0.812 26.927 27.740 -0.002 0.000 1.959 627 C HN 0.552 nan 8.230 nan 0.000 0.500 628 F N 1.334 121.193 119.950 -0.152 0.000 2.234 628 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 628 F C 1.989 177.787 175.800 -0.002 0.000 1.087 628 F CA 1.406 59.366 58.000 -0.067 0.000 1.340 628 F CB -0.352 38.730 39.000 0.137 0.000 1.031 628 F HN 0.154 nan 8.300 nan 0.000 0.500 629 I N 0.173 120.701 120.570 -0.070 0.000 2.286 629 I HA -0.226 3.944 4.170 0.000 0.000 0.245 629 I C 2.486 178.481 176.117 -0.204 0.000 1.104 629 I CA 1.490 62.699 61.300 -0.152 0.000 1.397 629 I CB -0.603 37.394 38.000 -0.004 0.000 1.072 629 I HN 0.233 nan 8.210 nan 0.000 0.417 630 E N 0.889 120.987 120.200 -0.170 0.000 2.058 630 E HA -0.318 4.032 4.350 0.000 0.000 0.194 630 E C 2.291 178.761 176.600 -0.216 0.000 0.997 630 E CA 1.757 58.056 56.400 -0.168 0.000 0.801 630 E CB -0.270 29.343 29.700 -0.145 0.000 0.746 630 E HN 0.494 nan 8.360 nan 0.000 0.450 631 Y N 1.325 121.355 120.300 -0.449 0.000 2.097 631 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 631 Y C 2.520 178.218 175.900 -0.337 0.000 1.152 631 Y CA 2.361 60.204 58.100 -0.429 0.000 1.136 631 Y CB -0.336 37.754 38.460 -0.616 0.000 0.975 631 Y HN -0.090 nan 8.280 nan 0.000 0.498 632 R N 0.128 120.374 120.500 -0.424 0.000 2.105 632 R HA -0.172 4.168 4.340 0.000 0.000 0.239 632 R C 1.918 178.022 176.300 -0.328 0.000 1.135 632 R CA 1.760 57.598 56.100 -0.436 0.000 0.967 632 R CB -0.140 29.868 30.300 -0.486 0.000 0.861 632 R HN 0.395 nan 8.270 nan 0.000 0.442 633 E N 0.265 120.308 120.200 -0.262 0.000 2.347 633 E HA -0.040 4.310 4.350 0.000 0.000 0.196 633 E C 0.027 176.516 176.600 -0.184 0.000 1.008 633 E CA 0.544 56.835 56.400 -0.182 0.000 0.852 633 E CB -0.086 29.533 29.700 -0.135 0.000 0.783 633 E HN 0.308 nan 8.360 nan 0.000 0.505 634 N N 0.000 118.553 118.700 -0.245 0.000 1.763 634 N HA 0.000 4.740 4.740 0.000 0.000 0.220 634 N CA 0.000 52.922 53.050 -0.214 0.000 0.885 634 N CB 0.000 38.374 38.487 -0.189 0.000 1.341 634 N HN 0.000 nan 8.380 nan 0.000 0.667