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_K 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 0.000 174.560 174.600 -0.066 0.000 1.055 605 S CA 0.000 58.229 58.200 0.048 0.000 1.107 605 S CB 0.000 63.206 63.200 0.010 0.000 0.593 606 K N 0.615 120.856 120.400 -0.265 0.000 2.187 606 K HA 0.177 4.497 4.320 0.001 0.000 0.247 606 K C 0.502 176.999 176.600 -0.172 0.000 1.019 606 K CA -0.298 55.743 56.287 -0.410 0.000 0.893 606 K CB 0.420 32.689 32.500 -0.385 0.000 1.025 606 K HN 0.711 nan 8.250 nan 0.000 0.500 607 C N 1.809 121.043 119.300 -0.109 0.000 2.632 607 C HA 0.085 4.545 4.460 0.001 0.000 0.415 607 C C 2.139 177.140 174.990 0.018 0.000 1.332 607 C CA -0.172 58.865 59.018 0.032 0.000 1.874 607 C CB -0.546 27.286 27.740 0.152 0.000 2.596 607 C HN 0.890 nan 8.230 nan 0.000 0.590 608 R N 2.714 123.194 120.500 -0.033 0.000 2.211 608 R HA -0.119 4.221 4.340 0.001 0.000 0.240 608 R C 0.894 177.243 176.300 0.082 0.000 1.144 608 R CA 1.333 57.368 56.100 -0.108 0.000 0.992 608 R CB -0.116 29.874 30.300 -0.516 0.000 0.869 608 R HN 0.766 nan 8.270 nan 0.000 0.462 609 K N 0.167 120.721 120.400 0.258 0.000 2.276 609 K HA 0.202 4.522 4.320 0.001 0.000 0.283 609 K C 0.542 177.212 176.600 0.116 0.000 1.044 609 K CA 0.285 56.719 56.287 0.245 0.000 0.944 609 K CB 0.864 33.523 32.500 0.264 0.000 1.012 609 K HN 0.194 nan 8.250 nan 0.000 0.472 610 A N 3.789 126.661 122.820 0.086 0.000 5.222 610 A HA -0.280 4.041 4.320 0.001 0.000 0.408 610 A C 0.996 178.594 177.584 0.023 0.000 1.507 610 A CA 1.815 53.880 52.037 0.047 0.000 0.959 610 A CB -1.957 17.070 19.000 0.045 0.000 1.542 610 A HN 0.979 nan 8.150 nan 0.000 0.478 611 G N -1.927 106.883 108.800 0.017 0.000 4.464 611 G HA2 0.430 4.391 3.960 0.001 0.000 0.297 611 G HA3 0.430 4.391 3.960 0.001 0.000 0.297 611 G C -0.242 174.652 174.900 -0.009 0.000 1.342 611 G CA 0.647 45.744 45.100 -0.006 0.000 1.335 611 G HN 1.185 nan 8.290 nan 0.000 0.609 612 C N 1.181 120.482 119.300 0.002 0.000 2.435 612 C HA 0.318 4.779 4.460 0.001 0.000 0.375 612 C C 1.772 176.712 174.990 -0.083 0.000 1.281 612 C CA -0.389 58.641 59.018 0.018 0.000 1.963 612 C CB 0.414 28.219 27.740 0.109 0.000 2.490 612 C HN 0.403 nan 8.230 nan 0.000 0.557 613 V N 5.891 125.688 119.914 -0.195 0.000 3.380 613 V HA -0.001 4.120 4.120 0.001 0.000 0.268 613 V C 0.199 176.008 176.094 -0.474 0.000 1.168 613 V CA 1.061 63.126 62.300 -0.393 0.000 1.156 613 V CB -1.536 29.942 31.823 -0.575 0.000 0.785 613 V HN 0.806 nan 8.190 nan 0.000 0.487 614 Y N -1.766 118.553 120.300 0.032 0.000 2.596 614 Y HA 0.613 5.163 4.550 0.000 0.000 0.326 614 Y C -0.108 175.824 175.900 0.054 0.000 1.167 614 Y CA -1.789 56.402 58.100 0.151 0.000 1.246 614 Y CB 0.778 39.328 38.460 0.151 0.000 1.347 614 Y HN -0.074 nan 8.280 nan 0.000 0.515 615 F N 0.484 120.563 119.950 0.215 0.000 2.420 615 F HA 0.549 5.076 4.527 0.001 0.000 0.342 615 F C 0.904 176.762 175.800 0.097 0.000 1.113 615 F CA -0.642 57.424 58.000 0.111 0.000 1.059 615 F CB 0.933 39.978 39.000 0.074 0.000 1.128 615 F HN 0.564 nan 8.300 nan 0.000 0.475 616 G N 0.679 109.577 108.800 0.162 0.000 2.535 616 G HA2 0.481 4.442 3.960 0.001 0.000 0.282 616 G HA3 0.481 4.442 3.960 0.001 0.000 0.282 616 G C -0.911 174.038 174.900 0.081 0.000 1.350 616 G CA -0.299 44.863 45.100 0.104 0.000 1.039 616 G HN 0.620 nan 8.290 nan 0.000 0.509 617 T N -1.269 113.293 114.554 0.014 0.000 3.097 617 T HA 0.461 4.812 4.350 0.001 0.000 0.332 617 T C -2.130 172.528 174.700 -0.069 0.000 1.269 617 T CA -0.890 61.199 62.100 -0.018 0.000 1.076 617 T CB 1.921 70.774 68.868 -0.024 0.000 1.209 617 T HN 0.132 nan 8.240 nan 0.000 0.474 618 P HA -0.102 nan 4.420 nan 0.000 0.215 618 P C 0.861 178.102 177.300 -0.098 0.000 1.163 618 P CA 1.412 64.466 63.100 -0.077 0.000 0.894 618 P CB 0.135 31.803 31.700 -0.053 0.000 0.791 619 E N -1.380 118.755 120.200 -0.108 0.000 2.510 619 E HA -0.088 4.263 4.350 0.001 0.000 0.202 619 E C 0.491 176.933 176.600 -0.263 0.000 1.072 619 E CA 0.579 56.897 56.400 -0.138 0.000 0.883 619 E CB -0.685 28.940 29.700 -0.125 0.000 0.818 619 E HN 0.262 nan 8.360 nan 0.000 0.548 620 N N 0.454 118.980 118.700 -0.289 0.000 2.401 620 N HA 0.110 4.850 4.740 0.001 0.000 0.264 620 N C -0.728 174.750 175.510 -0.052 0.000 1.238 620 N CA -0.027 52.735 53.050 -0.479 0.000 0.889 620 N CB 0.598 38.822 38.487 -0.437 0.000 1.196 620 N HN 0.022 nan 8.380 nan 0.000 0.511 621 K N -0.444 119.907 120.400 -0.082 0.000 3.048 621 K HA -0.251 4.070 4.320 0.001 0.000 0.274 621 K C 0.705 177.071 176.600 -0.389 0.000 1.098 621 K CA 0.742 56.935 56.287 -0.157 0.000 0.807 621 K CB -1.468 30.961 32.500 -0.119 0.000 1.217 621 K HN 0.467 nan 8.250 nan 0.000 0.477 622 G N -1.038 107.587 108.800 -0.292 0.000 2.144 622 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 622 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 622 G C -0.072 174.632 174.900 -0.326 0.000 0.988 622 G CA 0.001 44.910 45.100 -0.319 0.000 0.659 622 G HN 0.175 nan 8.290 nan 0.000 0.522 623 F N 0.947 120.899 119.950 0.003 0.000 2.403 623 F HA 0.652 5.179 4.527 0.001 0.000 0.326 623 F C 1.766 177.605 175.800 0.065 0.000 1.081 623 F CA -0.958 57.076 58.000 0.057 0.000 1.041 623 F CB 0.594 39.682 39.000 0.147 0.000 1.234 623 F HN 0.453 nan 8.300 nan 0.000 0.503 624 C N -0.250 119.248 119.300 0.330 0.000 2.639 624 C HA 0.281 4.742 4.460 0.001 0.000 0.360 624 C C 1.975 177.086 174.990 0.201 0.000 1.351 624 C CA 0.177 59.325 59.018 0.217 0.000 2.408 624 C CB 0.305 28.170 27.740 0.209 0.000 2.517 624 C HN 1.043 nan 8.230 nan 0.000 0.696 625 T N 0.170 114.790 114.554 0.110 0.000 2.684 625 T HA -0.203 4.148 4.350 0.001 0.000 0.267 625 T C 1.541 176.334 174.700 0.155 0.000 1.036 625 T CA 2.028 64.198 62.100 0.116 0.000 1.148 625 T CB -0.639 68.254 68.868 0.041 0.000 0.863 625 T HN 0.728 nan 8.240 nan 0.000 0.436 626 L N 0.038 121.301 121.223 0.066 0.000 2.131 626 L HA 0.069 4.410 4.340 0.001 0.000 0.206 626 L C 3.178 180.057 176.870 0.014 0.000 1.087 626 L CA 0.614 55.473 54.840 0.031 0.000 0.767 626 L CB -0.661 41.387 42.059 -0.019 0.000 0.917 626 L HN 0.401 nan 8.230 nan 0.000 0.441 627 C N -0.354 118.961 119.300 0.025 0.000 2.425 627 C HA -0.204 4.257 4.460 0.001 0.000 0.277 627 C C 2.712 177.521 174.990 -0.302 0.000 1.280 627 C CA 0.478 59.431 59.018 -0.110 0.000 1.744 627 C CB -0.861 26.871 27.740 -0.014 0.000 1.989 627 C HN 0.548 nan 8.230 nan 0.000 0.491 628 F N 1.490 121.330 119.950 -0.184 0.000 2.171 628 F HA -0.057 4.471 4.527 0.001 0.000 0.300 628 F C 2.042 177.831 175.800 -0.018 0.000 1.090 628 F CA 1.459 59.402 58.000 -0.095 0.000 1.293 628 F CB -0.389 38.686 39.000 0.125 0.000 1.013 628 F HN 0.164 nan 8.300 nan 0.000 0.486 629 I N 0.150 120.672 120.570 -0.081 0.000 2.252 629 I HA -0.244 3.926 4.170 0.001 0.000 0.245 629 I C 2.494 178.489 176.117 -0.204 0.000 1.102 629 I CA 1.593 62.797 61.300 -0.160 0.000 1.385 629 I CB -0.639 37.353 38.000 -0.014 0.000 1.064 629 I HN 0.245 nan 8.210 nan 0.000 0.414 630 E N 0.828 120.926 120.200 -0.170 0.000 2.058 630 E HA -0.316 4.034 4.350 0.001 0.000 0.194 630 E C 2.282 178.755 176.600 -0.211 0.000 0.997 630 E CA 1.757 58.056 56.400 -0.167 0.000 0.801 630 E CB -0.262 29.351 29.700 -0.145 0.000 0.746 630 E HN 0.491 nan 8.360 nan 0.000 0.450 631 Y N 1.326 121.360 120.300 -0.443 0.000 2.070 631 Y HA -0.255 4.296 4.550 0.001 0.000 0.280 631 Y C 2.511 178.214 175.900 -0.327 0.000 1.148 631 Y CA 2.361 60.211 58.100 -0.417 0.000 1.125 631 Y CB -0.367 37.739 38.460 -0.592 0.000 0.975 631 Y HN -0.095 nan 8.280 nan 0.000 0.492 632 R N 0.133 120.382 120.500 -0.419 0.000 2.105 632 R HA -0.177 4.164 4.340 0.001 0.000 0.239 632 R C 1.918 178.019 176.300 -0.331 0.000 1.135 632 R CA 1.790 57.626 56.100 -0.440 0.000 0.967 632 R CB -0.151 29.855 30.300 -0.489 0.000 0.861 632 R HN 0.408 nan 8.270 nan 0.000 0.442 633 E N 0.053 120.095 120.200 -0.262 0.000 2.347 633 E HA -0.095 4.256 4.350 0.001 0.000 0.196 633 E C 0.756 177.245 176.600 -0.184 0.000 1.008 633 E CA 0.725 57.015 56.400 -0.183 0.000 0.852 633 E CB -0.069 29.549 29.700 -0.136 0.000 0.783 633 E HN 0.329 nan 8.360 nan 0.000 0.505 634 N N 0.394 118.948 118.700 -0.244 0.000 2.280 634 N HA 0.040 4.780 4.740 0.001 0.000 0.192 634 N C 0.058 175.429 175.510 -0.232 0.000 1.109 634 N CA 0.212 53.137 53.050 -0.209 0.000 0.855 634 N CB 0.559 38.936 38.487 -0.183 0.000 0.974 634 N HN 0.075 nan 8.380 nan 0.000 0.482 635 K N 0.000 120.229 120.400 -0.285 0.000 2.780 635 K HA 0.000 4.321 4.320 0.001 0.000 0.191 635 K CA 0.000 56.145 56.287 -0.236 0.000 0.838 635 K CB 0.000 32.320 32.500 -0.301 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543