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_P 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 0.000 174.568 174.600 -0.054 0.000 1.055 605 S CA 0.000 58.234 58.200 0.057 0.000 1.107 605 S CB 0.000 63.209 63.200 0.015 0.000 0.593 606 K N 0.651 120.905 120.400 -0.244 0.000 2.187 606 K HA 0.202 4.539 4.320 0.028 0.000 0.247 606 K C 0.503 177.005 176.600 -0.164 0.000 1.019 606 K CA -0.321 55.733 56.287 -0.389 0.000 0.893 606 K CB 0.477 32.754 32.500 -0.372 0.000 1.025 606 K HN 0.728 nan 8.250 nan 0.000 0.500 607 C N 1.845 121.083 119.300 -0.103 0.000 2.632 607 C HA 0.093 4.570 4.460 0.028 0.000 0.415 607 C C 2.114 177.114 174.990 0.017 0.000 1.332 607 C CA -0.183 58.855 59.018 0.033 0.000 1.874 607 C CB -0.515 27.316 27.740 0.152 0.000 2.596 607 C HN 0.910 nan 8.230 nan 0.000 0.590 608 R N 2.666 123.146 120.500 -0.033 0.000 2.211 608 R HA -0.115 4.242 4.340 0.028 0.000 0.240 608 R C 0.885 177.233 176.300 0.079 0.000 1.144 608 R CA 1.305 57.340 56.100 -0.109 0.000 0.992 608 R CB -0.126 29.866 30.300 -0.513 0.000 0.869 608 R HN 0.775 nan 8.270 nan 0.000 0.462 609 K N 0.173 120.721 120.400 0.247 0.000 2.297 609 K HA 0.206 4.543 4.320 0.028 0.000 0.286 609 K C 0.546 177.214 176.600 0.113 0.000 1.053 609 K CA 0.284 56.715 56.287 0.239 0.000 0.940 609 K CB 0.870 33.526 32.500 0.261 0.000 1.019 609 K HN 0.188 nan 8.250 nan 0.000 0.475 610 A N 3.811 126.681 122.820 0.084 0.000 5.222 610 A HA -0.281 4.056 4.320 0.028 0.000 0.408 610 A C 1.003 178.601 177.584 0.022 0.000 1.507 610 A CA 1.825 53.889 52.037 0.045 0.000 0.959 610 A CB -1.953 17.073 19.000 0.043 0.000 1.542 610 A HN 0.973 nan 8.150 nan 0.000 0.478 611 G N -1.874 106.936 108.800 0.016 0.000 4.464 611 G HA2 0.429 4.406 3.960 0.028 0.000 0.297 611 G HA3 0.429 4.406 3.960 0.028 0.000 0.297 611 G C -0.216 174.677 174.900 -0.012 0.000 1.342 611 G CA 0.660 45.755 45.100 -0.008 0.000 1.335 611 G HN 1.231 nan 8.290 nan 0.000 0.609 612 C N 1.197 120.497 119.300 -0.000 0.000 2.435 612 C HA 0.331 4.807 4.460 0.028 0.000 0.375 612 C C 1.765 176.702 174.990 -0.088 0.000 1.281 612 C CA -0.400 58.627 59.018 0.014 0.000 1.963 612 C CB 0.412 28.214 27.740 0.104 0.000 2.490 612 C HN 0.395 nan 8.230 nan 0.000 0.557 613 V N 5.872 125.663 119.914 -0.204 0.000 3.380 613 V HA 0.005 4.142 4.120 0.028 0.000 0.268 613 V C 0.185 175.981 176.094 -0.496 0.000 1.168 613 V CA 1.063 63.118 62.300 -0.409 0.000 1.156 613 V CB -1.548 29.921 31.823 -0.590 0.000 0.785 613 V HN 0.812 nan 8.190 nan 0.000 0.487 614 Y N -1.821 118.496 120.300 0.029 0.000 2.596 614 Y HA 0.617 5.184 4.550 0.028 0.000 0.326 614 Y C -0.150 175.781 175.900 0.053 0.000 1.167 614 Y CA -1.813 56.374 58.100 0.145 0.000 1.246 614 Y CB 0.814 39.363 38.460 0.150 0.000 1.347 614 Y HN -0.080 nan 8.280 nan 0.000 0.515 615 F N 0.555 120.634 119.950 0.216 0.000 2.420 615 F HA 0.544 5.087 4.527 0.027 0.000 0.342 615 F C 0.920 176.778 175.800 0.097 0.000 1.113 615 F CA -0.666 57.401 58.000 0.111 0.000 1.059 615 F CB 0.927 39.972 39.000 0.075 0.000 1.128 615 F HN 0.577 nan 8.300 nan 0.000 0.475 616 G N 0.775 109.675 108.800 0.166 0.000 2.588 616 G HA2 0.465 4.442 3.960 0.028 0.000 0.278 616 G HA3 0.465 4.442 3.960 0.028 0.000 0.278 616 G C -0.860 174.091 174.900 0.084 0.000 1.307 616 G CA -0.263 44.900 45.100 0.106 0.000 1.016 616 G HN 0.621 nan 8.290 nan 0.000 0.503 617 T N -1.143 113.422 114.554 0.018 0.000 3.097 617 T HA 0.464 4.831 4.350 0.028 0.000 0.332 617 T C -2.100 172.563 174.700 -0.062 0.000 1.269 617 T CA -0.909 61.183 62.100 -0.013 0.000 1.076 617 T CB 1.932 70.788 68.868 -0.020 0.000 1.209 617 T HN 0.141 nan 8.240 nan 0.000 0.474 618 P HA -0.109 nan 4.420 nan 0.000 0.215 618 P C 0.854 178.101 177.300 -0.089 0.000 1.163 618 P CA 1.423 64.481 63.100 -0.071 0.000 0.894 618 P CB 0.126 31.796 31.700 -0.049 0.000 0.791 619 E N -1.353 118.787 120.200 -0.100 0.000 2.510 619 E HA -0.089 4.278 4.350 0.028 0.000 0.202 619 E C 0.451 176.900 176.600 -0.253 0.000 1.072 619 E CA 0.577 56.899 56.400 -0.131 0.000 0.883 619 E CB -0.717 28.910 29.700 -0.122 0.000 0.818 619 E HN 0.271 nan 8.360 nan 0.000 0.548 620 N N 0.453 118.992 118.700 -0.268 0.000 2.401 620 N HA 0.110 4.867 4.740 0.028 0.000 0.264 620 N C -0.718 174.788 175.510 -0.007 0.000 1.238 620 N CA -0.041 52.753 53.050 -0.426 0.000 0.889 620 N CB 0.596 38.845 38.487 -0.397 0.000 1.196 620 N HN 0.022 nan 8.380 nan 0.000 0.511 621 K N -0.441 119.928 120.400 -0.052 0.000 2.971 621 K HA -0.255 4.082 4.320 0.028 0.000 0.265 621 K C 0.710 177.084 176.600 -0.377 0.000 1.052 621 K CA 0.779 56.982 56.287 -0.140 0.000 0.780 621 K CB -1.439 30.997 32.500 -0.107 0.000 1.214 621 K HN 0.472 nan 8.250 nan 0.000 0.478 622 G N -1.035 107.593 108.800 -0.285 0.000 2.144 622 G HA2 -0.258 3.719 3.960 0.028 0.000 0.218 622 G HA3 -0.258 3.719 3.960 0.028 0.000 0.218 622 G C -0.085 174.616 174.900 -0.332 0.000 0.988 622 G CA -0.035 44.872 45.100 -0.321 0.000 0.659 622 G HN 0.169 nan 8.290 nan 0.000 0.522 623 F N 0.962 120.919 119.950 0.012 0.000 2.403 623 F HA 0.656 5.194 4.527 0.017 0.000 0.326 623 F C 1.755 177.600 175.800 0.074 0.000 1.081 623 F CA -0.954 57.085 58.000 0.064 0.000 1.041 623 F CB 0.608 39.699 39.000 0.151 0.000 1.234 623 F HN 0.446 nan 8.300 nan 0.000 0.503 624 C N -0.378 119.121 119.300 0.333 0.000 2.639 624 C HA 0.292 4.769 4.460 0.028 0.000 0.360 624 C C 1.950 177.062 174.990 0.205 0.000 1.351 624 C CA 0.171 59.321 59.018 0.221 0.000 2.408 624 C CB 0.283 28.153 27.740 0.216 0.000 2.517 624 C HN 1.039 nan 8.230 nan 0.000 0.696 625 T N 0.104 114.725 114.554 0.112 0.000 2.684 625 T HA -0.192 4.175 4.350 0.028 0.000 0.267 625 T C 1.550 176.345 174.700 0.158 0.000 1.036 625 T CA 1.954 64.123 62.100 0.115 0.000 1.148 625 T CB -0.632 68.260 68.868 0.040 0.000 0.863 625 T HN 0.723 nan 8.240 nan 0.000 0.436 626 L N 0.075 121.340 121.223 0.070 0.000 2.131 626 L HA 0.052 4.409 4.340 0.028 0.000 0.206 626 L C 3.180 180.063 176.870 0.022 0.000 1.087 626 L CA 0.692 55.554 54.840 0.037 0.000 0.767 626 L CB -0.690 41.361 42.059 -0.014 0.000 0.917 626 L HN 0.395 nan 8.230 nan 0.000 0.441 627 C N -0.397 118.924 119.300 0.035 0.000 2.422 627 C HA -0.203 4.274 4.460 0.028 0.000 0.279 627 C C 2.716 177.537 174.990 -0.283 0.000 1.305 627 C CA 0.503 59.464 59.018 -0.095 0.000 1.757 627 C CB -0.866 26.875 27.740 0.001 0.000 1.962 627 C HN 0.553 nan 8.230 nan 0.000 0.499 628 F N 1.350 121.203 119.950 -0.162 0.000 2.186 628 F HA -0.027 4.513 4.527 0.022 0.000 0.299 628 F C 2.020 177.816 175.800 -0.007 0.000 1.090 628 F CA 1.450 59.405 58.000 -0.075 0.000 1.307 628 F CB -0.368 38.712 39.000 0.132 0.000 1.019 628 F HN 0.155 nan 8.300 nan 0.000 0.489 629 I N 0.186 120.719 120.570 -0.062 0.000 2.286 629 I HA -0.234 3.953 4.170 0.028 0.000 0.245 629 I C 2.490 178.489 176.117 -0.197 0.000 1.104 629 I CA 1.521 62.735 61.300 -0.143 0.000 1.397 629 I CB -0.611 37.390 38.000 0.001 0.000 1.072 629 I HN 0.248 nan 8.210 nan 0.000 0.417 630 E N 0.879 120.980 120.200 -0.166 0.000 2.038 630 E HA -0.323 4.044 4.350 0.028 0.000 0.195 630 E C 2.297 178.767 176.600 -0.215 0.000 1.000 630 E CA 1.848 58.148 56.400 -0.166 0.000 0.803 630 E CB -0.294 29.318 29.700 -0.145 0.000 0.750 630 E HN 0.483 nan 8.360 nan 0.000 0.448 631 Y N 1.343 121.372 120.300 -0.452 0.000 2.081 631 Y HA -0.270 4.292 4.550 0.019 0.000 0.280 631 Y C 2.515 178.214 175.900 -0.335 0.000 1.163 631 Y CA 2.407 60.248 58.100 -0.432 0.000 1.135 631 Y CB -0.344 37.742 38.460 -0.622 0.000 0.970 631 Y HN -0.077 nan 8.280 nan 0.000 0.498 632 R N 0.108 120.350 120.500 -0.430 0.000 2.105 632 R HA -0.171 4.186 4.340 0.028 0.000 0.239 632 R C 1.931 178.036 176.300 -0.326 0.000 1.135 632 R CA 1.748 57.584 56.100 -0.440 0.000 0.967 632 R CB -0.138 29.875 30.300 -0.479 0.000 0.861 632 R HN 0.401 nan 8.270 nan 0.000 0.442 633 E N -0.046 119.998 120.200 -0.260 0.000 2.347 633 E HA -0.102 4.265 4.350 0.028 0.000 0.196 633 E C 0.961 177.451 176.600 -0.183 0.000 1.008 633 E CA 0.824 57.115 56.400 -0.181 0.000 0.852 633 E CB -0.011 29.608 29.700 -0.134 0.000 0.783 633 E HN 0.363 nan 8.360 nan 0.000 0.505 634 N N -0.372 118.182 118.700 -0.244 0.000 2.348 634 N HA 0.010 4.767 4.740 0.028 0.000 0.183 634 N C 0.582 175.943 175.510 -0.247 0.000 1.094 634 N CA 0.288 53.212 53.050 -0.211 0.000 0.885 634 N CB 0.565 38.941 38.487 -0.185 0.000 1.065 634 N HN -0.089 nan 8.380 nan 0.000 0.472 635 K N 0.000 120.169 120.400 -0.386 0.000 2.780 635 K HA 0.000 4.337 4.320 0.028 0.000 0.191 635 K CA 0.000 56.070 56.287 -0.361 0.000 0.838 635 K CB 0.000 32.122 32.500 -0.630 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543