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_J 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 0.000 174.552 174.600 -0.081 0.000 1.055 605 S CA 0.000 58.224 58.200 0.040 0.000 1.107 605 S CB 0.000 63.205 63.200 0.008 0.000 0.593 606 K N 0.608 120.845 120.400 -0.272 0.000 2.187 606 K HA 0.207 4.526 4.320 -0.001 0.000 0.247 606 K C 0.499 176.997 176.600 -0.170 0.000 1.019 606 K CA -0.339 55.700 56.287 -0.413 0.000 0.893 606 K CB 0.452 32.721 32.500 -0.385 0.000 1.025 606 K HN 0.715 nan 8.250 nan 0.000 0.500 607 C N 1.789 121.027 119.300 -0.103 0.000 2.632 607 C HA 0.094 4.554 4.460 -0.001 0.000 0.415 607 C C 2.112 177.120 174.990 0.030 0.000 1.332 607 C CA -0.184 58.858 59.018 0.041 0.000 1.874 607 C CB -0.576 27.259 27.740 0.158 0.000 2.596 607 C HN 0.894 nan 8.230 nan 0.000 0.590 608 R N 2.730 123.221 120.500 -0.014 0.000 2.211 608 R HA -0.130 4.209 4.340 -0.001 0.000 0.240 608 R C 0.889 177.250 176.300 0.102 0.000 1.144 608 R CA 1.366 57.414 56.100 -0.086 0.000 0.992 608 R CB -0.125 29.886 30.300 -0.482 0.000 0.869 608 R HN 0.774 nan 8.270 nan 0.000 0.462 609 K N 0.098 120.657 120.400 0.265 0.000 2.297 609 K HA 0.203 4.523 4.320 -0.001 0.000 0.286 609 K C 0.572 177.242 176.600 0.117 0.000 1.053 609 K CA 0.282 56.715 56.287 0.243 0.000 0.940 609 K CB 0.863 33.512 32.500 0.247 0.000 1.019 609 K HN 0.190 nan 8.250 nan 0.000 0.475 610 A N 3.805 126.677 122.820 0.087 0.000 5.222 610 A HA -0.281 4.038 4.320 -0.001 0.000 0.408 610 A C 1.005 178.604 177.584 0.025 0.000 1.507 610 A CA 1.846 53.912 52.037 0.048 0.000 0.959 610 A CB -1.946 17.081 19.000 0.045 0.000 1.542 610 A HN 0.972 nan 8.150 nan 0.000 0.478 611 G N -1.985 106.827 108.800 0.019 0.000 4.699 611 G HA2 0.431 4.390 3.960 -0.001 0.000 0.308 611 G HA3 0.431 4.390 3.960 -0.001 0.000 0.308 611 G C -0.261 174.635 174.900 -0.007 0.000 1.399 611 G CA 0.644 45.742 45.100 -0.004 0.000 1.221 611 G HN 1.177 nan 8.290 nan 0.000 0.596 612 C N 1.148 120.451 119.300 0.006 0.000 2.435 612 C HA 0.317 4.777 4.460 -0.001 0.000 0.375 612 C C 1.785 176.729 174.990 -0.078 0.000 1.281 612 C CA -0.367 58.666 59.018 0.024 0.000 1.963 612 C CB 0.394 28.202 27.740 0.113 0.000 2.490 612 C HN 0.399 nan 8.230 nan 0.000 0.557 613 V N 5.892 125.693 119.914 -0.189 0.000 3.380 613 V HA -0.003 4.116 4.120 -0.001 0.000 0.268 613 V C 0.209 176.005 176.094 -0.497 0.000 1.168 613 V CA 1.077 63.136 62.300 -0.402 0.000 1.156 613 V CB -1.479 29.998 31.823 -0.577 0.000 0.785 613 V HN 0.809 nan 8.190 nan 0.000 0.487 614 Y N -1.784 118.539 120.300 0.038 0.000 2.596 614 Y HA 0.604 5.153 4.550 -0.002 0.000 0.326 614 Y C -0.109 175.829 175.900 0.063 0.000 1.167 614 Y CA -1.734 56.460 58.100 0.157 0.000 1.246 614 Y CB 0.748 39.301 38.460 0.156 0.000 1.347 614 Y HN -0.076 nan 8.280 nan 0.000 0.515 615 F N 0.540 120.619 119.950 0.215 0.000 2.420 615 F HA 0.543 5.069 4.527 -0.001 0.000 0.342 615 F C 0.908 176.768 175.800 0.100 0.000 1.113 615 F CA -0.618 57.450 58.000 0.113 0.000 1.059 615 F CB 0.901 39.946 39.000 0.076 0.000 1.128 615 F HN 0.572 nan 8.300 nan 0.000 0.475 616 G N 0.713 109.614 108.800 0.167 0.000 2.535 616 G HA2 0.488 4.447 3.960 -0.001 0.000 0.282 616 G HA3 0.488 4.447 3.960 -0.001 0.000 0.282 616 G C -0.914 174.037 174.900 0.084 0.000 1.350 616 G CA -0.316 44.849 45.100 0.109 0.000 1.039 616 G HN 0.620 nan 8.290 nan 0.000 0.509 617 T N -1.302 113.261 114.554 0.015 0.000 3.291 617 T HA 0.450 4.800 4.350 -0.001 0.000 0.344 617 T C -2.167 172.492 174.700 -0.068 0.000 1.293 617 T CA -0.840 61.251 62.100 -0.016 0.000 1.108 617 T CB 1.907 70.762 68.868 -0.022 0.000 1.231 617 T HN 0.133 nan 8.240 nan 0.000 0.474 618 P HA -0.098 nan 4.420 nan 0.000 0.216 618 P C 0.869 178.110 177.300 -0.099 0.000 1.157 618 P CA 1.398 64.452 63.100 -0.078 0.000 0.880 618 P CB 0.139 31.806 31.700 -0.054 0.000 0.791 619 E N -1.373 118.762 120.200 -0.108 0.000 2.510 619 E HA -0.085 4.264 4.350 -0.001 0.000 0.202 619 E C 0.467 176.910 176.600 -0.261 0.000 1.072 619 E CA 0.567 56.884 56.400 -0.138 0.000 0.883 619 E CB -0.686 28.939 29.700 -0.125 0.000 0.818 619 E HN 0.260 nan 8.360 nan 0.000 0.548 620 N N 0.478 119.006 118.700 -0.286 0.000 2.401 620 N HA 0.107 4.846 4.740 -0.001 0.000 0.264 620 N C -0.718 174.756 175.510 -0.060 0.000 1.238 620 N CA -0.029 52.743 53.050 -0.463 0.000 0.889 620 N CB 0.583 38.819 38.487 -0.418 0.000 1.196 620 N HN 0.024 nan 8.380 nan 0.000 0.511 621 K N -0.463 119.884 120.400 -0.089 0.000 2.971 621 K HA -0.258 4.062 4.320 -0.001 0.000 0.265 621 K C 0.722 177.083 176.600 -0.399 0.000 1.052 621 K CA 0.776 56.961 56.287 -0.171 0.000 0.780 621 K CB -1.441 30.974 32.500 -0.143 0.000 1.214 621 K HN 0.470 nan 8.250 nan 0.000 0.478 622 G N -1.088 107.532 108.800 -0.301 0.000 2.163 622 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.213 622 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.213 622 G C -0.081 174.629 174.900 -0.317 0.000 0.991 622 G CA -0.060 44.847 45.100 -0.321 0.000 0.653 622 G HN 0.165 nan 8.290 nan 0.000 0.518 623 F N 1.003 120.956 119.950 0.005 0.000 2.403 623 F HA 0.660 5.186 4.527 -0.001 0.000 0.326 623 F C 1.764 177.605 175.800 0.068 0.000 1.081 623 F CA -0.974 57.062 58.000 0.059 0.000 1.041 623 F CB 0.582 39.671 39.000 0.148 0.000 1.234 623 F HN 0.446 nan 8.300 nan 0.000 0.503 624 C N -0.370 119.128 119.300 0.331 0.000 2.633 624 C HA 0.303 4.762 4.460 -0.001 0.000 0.345 624 C C 1.961 177.073 174.990 0.203 0.000 1.384 624 C CA 0.195 59.345 59.018 0.220 0.000 2.418 624 C CB 0.304 28.173 27.740 0.215 0.000 2.425 624 C HN 1.037 nan 8.230 nan 0.000 0.705 625 T N -0.010 114.611 114.554 0.111 0.000 2.684 625 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 625 T C 1.548 176.339 174.700 0.151 0.000 1.036 625 T CA 1.935 64.104 62.100 0.115 0.000 1.148 625 T CB -0.627 68.265 68.868 0.040 0.000 0.863 625 T HN 0.719 nan 8.240 nan 0.000 0.436 626 L N 0.060 121.320 121.223 0.062 0.000 2.179 626 L HA 0.072 4.411 4.340 -0.001 0.000 0.208 626 L C 3.138 180.015 176.870 0.012 0.000 1.096 626 L CA 0.574 55.431 54.840 0.029 0.000 0.779 626 L CB -0.636 41.409 42.059 -0.024 0.000 0.922 626 L HN 0.401 nan 8.230 nan 0.000 0.443 627 C N -0.415 118.899 119.300 0.023 0.000 2.435 627 C HA -0.191 4.268 4.460 -0.001 0.000 0.279 627 C C 2.701 177.515 174.990 -0.292 0.000 1.321 627 C CA 0.417 59.367 59.018 -0.114 0.000 1.752 627 C CB -0.831 26.891 27.740 -0.030 0.000 1.959 627 C HN 0.556 nan 8.230 nan 0.000 0.500 628 F N 1.424 121.273 119.950 -0.167 0.000 2.234 628 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 628 F C 2.021 177.820 175.800 -0.002 0.000 1.087 628 F CA 1.412 59.369 58.000 -0.072 0.000 1.340 628 F CB -0.369 38.716 39.000 0.143 0.000 1.031 628 F HN 0.156 nan 8.300 nan 0.000 0.500 629 I N 0.213 120.746 120.570 -0.062 0.000 2.286 629 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 629 I C 2.488 178.484 176.117 -0.201 0.000 1.104 629 I CA 1.564 62.776 61.300 -0.148 0.000 1.397 629 I CB -0.621 37.375 38.000 -0.006 0.000 1.072 629 I HN 0.254 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 -0.311 4.038 4.350 -0.001 0.000 0.194 630 E C 2.298 178.772 176.600 -0.210 0.000 0.997 630 E CA 1.657 57.957 56.400 -0.167 0.000 0.801 630 E CB -0.263 29.349 29.700 -0.147 0.000 0.746 630 E HN 0.493 nan 8.360 nan 0.000 0.450 631 Y N 1.365 121.398 120.300 -0.444 0.000 2.097 631 Y HA -0.245 4.304 4.550 -0.001 0.000 0.282 631 Y C 2.497 178.202 175.900 -0.326 0.000 1.152 631 Y CA 2.334 60.185 58.100 -0.415 0.000 1.136 631 Y CB -0.316 37.797 38.460 -0.578 0.000 0.975 631 Y HN -0.092 nan 8.280 nan 0.000 0.498 632 R N 0.126 120.379 120.500 -0.410 0.000 2.105 632 R HA -0.165 4.174 4.340 -0.001 0.000 0.239 632 R C 1.905 178.009 176.300 -0.326 0.000 1.135 632 R CA 1.705 57.544 56.100 -0.434 0.000 0.967 632 R CB -0.124 29.888 30.300 -0.481 0.000 0.861 632 R HN 0.390 nan 8.270 nan 0.000 0.442 633 E N 0.266 120.309 120.200 -0.260 0.000 2.347 633 E HA -0.040 4.309 4.350 -0.001 0.000 0.196 633 E C 0.026 176.517 176.600 -0.182 0.000 1.008 633 E CA 0.554 56.846 56.400 -0.181 0.000 0.852 633 E CB -0.080 29.539 29.700 -0.134 0.000 0.783 633 E HN 0.303 nan 8.360 nan 0.000 0.505 634 N N 0.000 118.554 118.700 -0.243 0.000 1.763 634 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 634 N CA 0.000 52.924 53.050 -0.210 0.000 0.885 634 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 634 N HN 0.000 nan 8.380 nan 0.000 0.667