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_L 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 0.000 174.551 174.600 -0.082 0.000 1.055 605 S CA 0.000 58.222 58.200 0.037 0.000 1.107 605 S CB 0.000 63.202 63.200 0.004 0.000 0.593 606 K N 0.632 120.865 120.400 -0.278 0.000 2.187 606 K HA 0.172 4.491 4.320 -0.002 0.000 0.247 606 K C 0.516 177.009 176.600 -0.178 0.000 1.019 606 K CA -0.285 55.751 56.287 -0.419 0.000 0.893 606 K CB 0.422 32.693 32.500 -0.382 0.000 1.025 606 K HN 0.722 nan 8.250 nan 0.000 0.500 607 C N 1.824 121.057 119.300 -0.111 0.000 2.632 607 C HA 0.093 4.552 4.460 -0.002 0.000 0.415 607 C C 2.126 177.123 174.990 0.012 0.000 1.332 607 C CA -0.194 58.840 59.018 0.028 0.000 1.874 607 C CB -0.529 27.303 27.740 0.153 0.000 2.596 607 C HN 0.897 nan 8.230 nan 0.000 0.590 608 R N 2.701 123.173 120.500 -0.047 0.000 2.211 608 R HA -0.119 4.220 4.340 -0.002 0.000 0.240 608 R C 0.890 177.233 176.300 0.072 0.000 1.144 608 R CA 1.320 57.346 56.100 -0.122 0.000 0.992 608 R CB -0.122 29.858 30.300 -0.534 0.000 0.869 608 R HN 0.770 nan 8.270 nan 0.000 0.462 609 K N 0.192 120.741 120.400 0.248 0.000 2.297 609 K HA 0.198 4.517 4.320 -0.002 0.000 0.286 609 K C 0.544 177.215 176.600 0.117 0.000 1.053 609 K CA 0.291 56.726 56.287 0.247 0.000 0.940 609 K CB 0.844 33.509 32.500 0.274 0.000 1.019 609 K HN 0.196 nan 8.250 nan 0.000 0.475 610 A N 3.829 126.701 122.820 0.087 0.000 5.222 610 A HA -0.280 4.038 4.320 -0.002 0.000 0.408 610 A C 1.002 178.601 177.584 0.024 0.000 1.507 610 A CA 1.812 53.878 52.037 0.048 0.000 0.959 610 A CB -1.950 17.078 19.000 0.046 0.000 1.542 610 A HN 0.978 nan 8.150 nan 0.000 0.478 611 G N -1.936 106.875 108.800 0.019 0.000 4.699 611 G HA2 0.430 4.389 3.960 -0.002 0.000 0.308 611 G HA3 0.430 4.389 3.960 -0.002 0.000 0.308 611 G C -0.237 174.658 174.900 -0.008 0.000 1.399 611 G CA 0.654 45.752 45.100 -0.005 0.000 1.221 611 G HN 1.196 nan 8.290 nan 0.000 0.596 612 C N 1.147 120.450 119.300 0.004 0.000 2.435 612 C HA 0.312 4.770 4.460 -0.002 0.000 0.375 612 C C 1.811 176.752 174.990 -0.081 0.000 1.281 612 C CA -0.385 58.645 59.018 0.020 0.000 1.963 612 C CB 0.385 28.193 27.740 0.113 0.000 2.490 612 C HN 0.401 nan 8.230 nan 0.000 0.557 613 V N 5.889 125.685 119.914 -0.197 0.000 3.305 613 V HA -0.019 4.100 4.120 -0.002 0.000 0.269 613 V C 0.251 176.066 176.094 -0.464 0.000 1.157 613 V CA 1.133 63.199 62.300 -0.391 0.000 1.157 613 V CB -1.509 29.969 31.823 -0.575 0.000 0.772 613 V HN 0.811 nan 8.190 nan 0.000 0.498 614 Y N -1.814 118.512 120.300 0.042 0.000 2.596 614 Y HA 0.608 5.156 4.550 -0.002 0.000 0.326 614 Y C -0.104 175.837 175.900 0.069 0.000 1.167 614 Y CA -1.755 56.441 58.100 0.160 0.000 1.246 614 Y CB 0.710 39.264 38.460 0.156 0.000 1.347 614 Y HN -0.081 nan 8.280 nan 0.000 0.515 615 F N 0.474 120.553 119.950 0.216 0.000 2.420 615 F HA 0.547 5.074 4.527 -0.000 0.000 0.342 615 F C 0.903 176.760 175.800 0.096 0.000 1.113 615 F CA -0.668 57.399 58.000 0.111 0.000 1.059 615 F CB 0.942 39.986 39.000 0.074 0.000 1.128 615 F HN 0.569 nan 8.300 nan 0.000 0.475 616 G N 0.693 109.588 108.800 0.158 0.000 2.553 616 G HA2 0.478 4.437 3.960 -0.002 0.000 0.278 616 G HA3 0.478 4.437 3.960 -0.002 0.000 0.278 616 G C -0.905 174.042 174.900 0.078 0.000 1.349 616 G CA -0.296 44.864 45.100 0.100 0.000 1.037 616 G HN 0.618 nan 8.290 nan 0.000 0.508 617 T N -1.202 113.359 114.554 0.011 0.000 3.193 617 T HA 0.459 4.808 4.350 -0.002 0.000 0.332 617 T C -2.122 172.536 174.700 -0.069 0.000 1.208 617 T CA -0.889 61.200 62.100 -0.019 0.000 1.080 617 T CB 1.927 70.781 68.868 -0.024 0.000 1.180 617 T HN 0.135 nan 8.240 nan 0.000 0.469 618 P HA -0.111 nan 4.420 nan 0.000 0.215 618 P C 0.873 178.115 177.300 -0.096 0.000 1.163 618 P CA 1.432 64.486 63.100 -0.076 0.000 0.894 618 P CB 0.138 31.807 31.700 -0.053 0.000 0.791 619 E N -1.396 118.740 120.200 -0.105 0.000 2.463 619 E HA -0.089 4.260 4.350 -0.002 0.000 0.201 619 E C 0.509 176.953 176.600 -0.261 0.000 1.045 619 E CA 0.586 56.904 56.400 -0.136 0.000 0.872 619 E CB -0.677 28.948 29.700 -0.124 0.000 0.797 619 E HN 0.268 nan 8.360 nan 0.000 0.538 620 N N 0.515 119.044 118.700 -0.284 0.000 2.389 620 N HA 0.108 4.847 4.740 -0.002 0.000 0.260 620 N C -0.732 174.751 175.510 -0.045 0.000 1.191 620 N CA -0.022 52.751 53.050 -0.461 0.000 0.885 620 N CB 0.589 38.819 38.487 -0.428 0.000 1.162 620 N HN 0.024 nan 8.380 nan 0.000 0.512 621 K N -0.420 119.934 120.400 -0.078 0.000 3.048 621 K HA -0.250 4.069 4.320 -0.002 0.000 0.274 621 K C 0.708 177.085 176.600 -0.373 0.000 1.098 621 K CA 0.713 56.911 56.287 -0.149 0.000 0.807 621 K CB -1.484 30.950 32.500 -0.109 0.000 1.217 621 K HN 0.472 nan 8.250 nan 0.000 0.477 622 G N -1.084 107.546 108.800 -0.282 0.000 2.141 622 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.231 622 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.231 622 G C -0.066 174.632 174.900 -0.338 0.000 0.984 622 G CA 0.041 44.950 45.100 -0.319 0.000 0.660 622 G HN 0.185 nan 8.290 nan 0.000 0.525 623 F N 0.821 120.774 119.950 0.005 0.000 2.403 623 F HA 0.663 5.189 4.527 -0.002 0.000 0.326 623 F C 1.743 177.584 175.800 0.067 0.000 1.081 623 F CA -0.934 57.103 58.000 0.060 0.000 1.041 623 F CB 0.603 39.695 39.000 0.153 0.000 1.234 623 F HN 0.452 nan 8.300 nan 0.000 0.503 624 C N -0.347 119.153 119.300 0.333 0.000 2.633 624 C HA 0.307 4.766 4.460 -0.002 0.000 0.345 624 C C 1.960 177.073 174.990 0.205 0.000 1.384 624 C CA 0.219 59.368 59.018 0.218 0.000 2.418 624 C CB 0.346 28.212 27.740 0.210 0.000 2.425 624 C HN 1.036 nan 8.230 nan 0.000 0.705 625 T N 0.094 114.715 114.554 0.111 0.000 2.684 625 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 625 T C 1.578 176.372 174.700 0.157 0.000 1.036 625 T CA 1.964 64.134 62.100 0.117 0.000 1.148 625 T CB -0.653 68.239 68.868 0.040 0.000 0.863 625 T HN 0.720 nan 8.240 nan 0.000 0.436 626 L N 0.133 121.396 121.223 0.067 0.000 2.109 626 L HA 0.045 4.384 4.340 -0.002 0.000 0.207 626 L C 3.194 180.075 176.870 0.019 0.000 1.086 626 L CA 0.700 55.560 54.840 0.034 0.000 0.760 626 L CB -0.712 41.337 42.059 -0.017 0.000 0.910 626 L HN 0.402 nan 8.230 nan 0.000 0.437 627 C N -0.380 118.940 119.300 0.033 0.000 2.425 627 C HA -0.207 4.252 4.460 -0.002 0.000 0.277 627 C C 2.718 177.542 174.990 -0.277 0.000 1.280 627 C CA 0.526 59.486 59.018 -0.096 0.000 1.744 627 C CB -0.857 26.886 27.740 0.004 0.000 1.989 627 C HN 0.560 nan 8.230 nan 0.000 0.491 628 F N 1.358 121.210 119.950 -0.164 0.000 2.234 628 F HA -0.016 4.510 4.527 -0.001 0.000 0.299 628 F C 2.007 177.799 175.800 -0.013 0.000 1.087 628 F CA 1.400 59.348 58.000 -0.086 0.000 1.340 628 F CB -0.373 38.707 39.000 0.134 0.000 1.031 628 F HN 0.161 nan 8.300 nan 0.000 0.500 629 I N 0.202 120.730 120.570 -0.070 0.000 2.286 629 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 629 I C 2.486 178.479 176.117 -0.206 0.000 1.104 629 I CA 1.533 62.738 61.300 -0.157 0.000 1.397 629 I CB -0.617 37.377 38.000 -0.009 0.000 1.072 629 I HN 0.246 nan 8.210 nan 0.000 0.417 630 E N 0.873 120.969 120.200 -0.173 0.000 2.058 630 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 630 E C 2.287 178.756 176.600 -0.219 0.000 0.997 630 E CA 1.722 58.020 56.400 -0.171 0.000 0.801 630 E CB -0.263 29.349 29.700 -0.147 0.000 0.746 630 E HN 0.481 nan 8.360 nan 0.000 0.450 631 Y N 1.387 121.414 120.300 -0.455 0.000 2.053 631 Y HA -0.268 4.281 4.550 -0.002 0.000 0.277 631 Y C 2.519 178.215 175.900 -0.340 0.000 1.159 631 Y CA 2.407 60.247 58.100 -0.434 0.000 1.125 631 Y CB -0.388 37.698 38.460 -0.624 0.000 0.969 631 Y HN -0.090 nan 8.280 nan 0.000 0.492 632 R N 0.139 120.377 120.500 -0.436 0.000 2.117 632 R HA -0.183 4.156 4.340 -0.002 0.000 0.243 632 R C 1.906 178.003 176.300 -0.337 0.000 1.143 632 R CA 1.808 57.637 56.100 -0.452 0.000 0.968 632 R CB -0.164 29.832 30.300 -0.507 0.000 0.863 632 R HN 0.415 nan 8.270 nan 0.000 0.444 633 E N -0.146 119.892 120.200 -0.269 0.000 2.347 633 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 633 E C 0.895 177.382 176.600 -0.189 0.000 1.008 633 E CA 0.820 57.108 56.400 -0.187 0.000 0.852 633 E CB 0.030 29.646 29.700 -0.139 0.000 0.783 633 E HN 0.381 nan 8.360 nan 0.000 0.505 634 N N -0.075 118.472 118.700 -0.254 0.000 2.516 634 N HA 0.016 4.755 4.740 -0.002 0.000 0.197 634 N C -0.069 175.287 175.510 -0.256 0.000 1.064 634 N CA 0.037 52.955 53.050 -0.220 0.000 0.866 634 N CB 0.276 38.648 38.487 -0.192 0.000 1.255 634 N HN -0.148 nan 8.380 nan 0.000 0.447 635 K N 0.000 120.143 120.400 -0.428 0.000 2.780 635 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 635 K CA 0.000 56.022 56.287 -0.441 0.000 0.838 635 K CB 0.000 32.307 32.500 -0.322 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543