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_M 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 0.000 174.562 174.600 -0.064 0.000 1.055 605 S CA 0.000 58.228 58.200 0.048 0.000 1.107 605 S CB 0.000 63.207 63.200 0.012 0.000 0.593 606 K N 0.632 120.875 120.400 -0.263 0.000 2.187 606 K HA 0.183 4.506 4.320 0.005 0.000 0.247 606 K C 0.486 176.986 176.600 -0.167 0.000 1.019 606 K CA -0.304 55.741 56.287 -0.403 0.000 0.893 606 K CB 0.432 32.702 32.500 -0.383 0.000 1.025 606 K HN 0.706 nan 8.250 nan 0.000 0.500 607 C N 1.857 121.095 119.300 -0.103 0.000 2.632 607 C HA 0.088 4.551 4.460 0.005 0.000 0.415 607 C C 2.143 177.145 174.990 0.020 0.000 1.332 607 C CA -0.186 58.853 59.018 0.035 0.000 1.874 607 C CB -0.555 27.279 27.740 0.158 0.000 2.596 607 C HN 0.897 nan 8.230 nan 0.000 0.590 608 R N 2.727 123.207 120.500 -0.033 0.000 2.185 608 R HA -0.138 4.204 4.340 0.005 0.000 0.247 608 R C 0.893 177.244 176.300 0.086 0.000 1.159 608 R CA 1.417 57.454 56.100 -0.105 0.000 0.988 608 R CB -0.126 29.865 30.300 -0.515 0.000 0.871 608 R HN 0.769 nan 8.270 nan 0.000 0.458 609 K N 0.116 120.669 120.400 0.255 0.000 2.297 609 K HA 0.196 4.519 4.320 0.005 0.000 0.286 609 K C 0.570 177.239 176.600 0.116 0.000 1.053 609 K CA 0.285 56.718 56.287 0.242 0.000 0.940 609 K CB 0.850 33.505 32.500 0.258 0.000 1.019 609 K HN 0.202 nan 8.250 nan 0.000 0.475 610 A N 3.841 126.712 122.820 0.086 0.000 5.222 610 A HA -0.281 4.042 4.320 0.005 0.000 0.408 610 A C 1.013 178.611 177.584 0.024 0.000 1.507 610 A CA 1.846 53.911 52.037 0.047 0.000 0.959 610 A CB -1.944 17.083 19.000 0.045 0.000 1.542 610 A HN 0.973 nan 8.150 nan 0.000 0.478 611 G N -1.961 106.850 108.800 0.018 0.000 4.699 611 G HA2 0.428 4.391 3.960 0.005 0.000 0.308 611 G HA3 0.428 4.391 3.960 0.005 0.000 0.308 611 G C -0.240 174.655 174.900 -0.009 0.000 1.399 611 G CA 0.640 45.737 45.100 -0.005 0.000 1.221 611 G HN 1.166 nan 8.290 nan 0.000 0.596 612 C N 1.145 120.447 119.300 0.003 0.000 2.435 612 C HA 0.300 4.763 4.460 0.005 0.000 0.375 612 C C 1.810 176.751 174.990 -0.082 0.000 1.281 612 C CA -0.379 58.651 59.018 0.019 0.000 1.963 612 C CB 0.355 28.161 27.740 0.109 0.000 2.490 612 C HN 0.404 nan 8.230 nan 0.000 0.557 613 V N 5.944 125.741 119.914 -0.195 0.000 3.305 613 V HA -0.016 4.107 4.120 0.005 0.000 0.269 613 V C 0.207 176.017 176.094 -0.474 0.000 1.157 613 V CA 1.142 63.204 62.300 -0.397 0.000 1.157 613 V CB -1.544 29.927 31.823 -0.586 0.000 0.772 613 V HN 0.809 nan 8.190 nan 0.000 0.498 614 Y N -1.867 118.454 120.300 0.034 0.000 2.596 614 Y HA 0.622 5.173 4.550 0.003 0.000 0.326 614 Y C -0.162 175.776 175.900 0.063 0.000 1.167 614 Y CA -1.816 56.378 58.100 0.156 0.000 1.246 614 Y CB 0.834 39.386 38.460 0.153 0.000 1.347 614 Y HN -0.085 nan 8.280 nan 0.000 0.515 615 F N 0.456 120.536 119.950 0.216 0.000 2.420 615 F HA 0.562 5.091 4.527 0.003 0.000 0.342 615 F C 0.880 176.738 175.800 0.097 0.000 1.113 615 F CA -0.695 57.371 58.000 0.111 0.000 1.059 615 F CB 1.025 40.070 39.000 0.074 0.000 1.128 615 F HN 0.568 nan 8.300 nan 0.000 0.475 616 G N 0.678 109.578 108.800 0.167 0.000 2.588 616 G HA2 0.480 4.442 3.960 0.005 0.000 0.278 616 G HA3 0.480 4.442 3.960 0.005 0.000 0.278 616 G C -0.903 174.047 174.900 0.084 0.000 1.307 616 G CA -0.291 44.873 45.100 0.106 0.000 1.016 616 G HN 0.617 nan 8.290 nan 0.000 0.503 617 T N -1.193 113.372 114.554 0.018 0.000 3.097 617 T HA 0.465 4.818 4.350 0.005 0.000 0.332 617 T C -2.118 172.544 174.700 -0.064 0.000 1.269 617 T CA -0.915 61.176 62.100 -0.014 0.000 1.076 617 T CB 1.940 70.795 68.868 -0.021 0.000 1.209 617 T HN 0.135 nan 8.240 nan 0.000 0.474 618 P HA -0.103 nan 4.420 nan 0.000 0.215 618 P C 0.846 178.090 177.300 -0.092 0.000 1.163 618 P CA 1.417 64.472 63.100 -0.074 0.000 0.894 618 P CB 0.130 31.799 31.700 -0.051 0.000 0.791 619 E N -1.363 118.775 120.200 -0.102 0.000 2.510 619 E HA -0.084 4.269 4.350 0.005 0.000 0.202 619 E C 0.447 176.895 176.600 -0.253 0.000 1.072 619 E CA 0.560 56.881 56.400 -0.132 0.000 0.883 619 E CB -0.706 28.921 29.700 -0.122 0.000 0.818 619 E HN 0.265 nan 8.360 nan 0.000 0.548 620 N N 0.523 119.059 118.700 -0.274 0.000 2.401 620 N HA 0.108 4.851 4.740 0.005 0.000 0.264 620 N C -0.729 174.767 175.510 -0.025 0.000 1.238 620 N CA -0.041 52.746 53.050 -0.439 0.000 0.889 620 N CB 0.575 38.827 38.487 -0.392 0.000 1.196 620 N HN 0.024 nan 8.380 nan 0.000 0.511 621 K N -0.420 119.941 120.400 -0.065 0.000 2.971 621 K HA -0.257 4.066 4.320 0.005 0.000 0.265 621 K C 0.720 177.091 176.600 -0.381 0.000 1.052 621 K CA 0.763 56.960 56.287 -0.150 0.000 0.780 621 K CB -1.456 30.974 32.500 -0.117 0.000 1.214 621 K HN 0.476 nan 8.250 nan 0.000 0.478 622 G N -1.075 107.555 108.800 -0.283 0.000 2.159 622 G HA2 -0.264 3.699 3.960 0.005 0.000 0.227 622 G HA3 -0.264 3.699 3.960 0.005 0.000 0.227 622 G C -0.078 174.629 174.900 -0.320 0.000 0.986 622 G CA -0.021 44.890 45.100 -0.315 0.000 0.651 622 G HN 0.175 nan 8.290 nan 0.000 0.523 623 F N 0.946 120.900 119.950 0.008 0.000 2.403 623 F HA 0.657 5.187 4.527 0.004 0.000 0.326 623 F C 1.760 177.602 175.800 0.070 0.000 1.081 623 F CA -0.937 57.099 58.000 0.061 0.000 1.041 623 F CB 0.603 39.691 39.000 0.147 0.000 1.234 623 F HN 0.448 nan 8.300 nan 0.000 0.503 624 C N -0.365 119.133 119.300 0.331 0.000 2.633 624 C HA 0.291 4.754 4.460 0.005 0.000 0.345 624 C C 1.956 177.067 174.990 0.202 0.000 1.384 624 C CA 0.193 59.341 59.018 0.218 0.000 2.418 624 C CB 0.283 28.149 27.740 0.210 0.000 2.425 624 C HN 1.039 nan 8.230 nan 0.000 0.705 625 T N -0.011 114.608 114.554 0.109 0.000 2.720 625 T HA -0.174 4.178 4.350 0.005 0.000 0.268 625 T C 1.549 176.337 174.700 0.148 0.000 1.037 625 T CA 1.906 64.073 62.100 0.112 0.000 1.144 625 T CB -0.617 68.274 68.868 0.038 0.000 0.864 625 T HN 0.721 nan 8.240 nan 0.000 0.444 626 L N 0.066 121.326 121.223 0.062 0.000 2.131 626 L HA 0.062 4.405 4.340 0.005 0.000 0.206 626 L C 3.168 180.048 176.870 0.016 0.000 1.087 626 L CA 0.618 55.477 54.840 0.032 0.000 0.767 626 L CB -0.697 41.351 42.059 -0.020 0.000 0.917 626 L HN 0.394 nan 8.230 nan 0.000 0.441 627 C N -0.343 118.974 119.300 0.028 0.000 2.425 627 C HA -0.204 4.259 4.460 0.005 0.000 0.277 627 C C 2.725 177.552 174.990 -0.270 0.000 1.280 627 C CA 0.508 59.467 59.018 -0.097 0.000 1.744 627 C CB -0.828 26.909 27.740 -0.005 0.000 1.989 627 C HN 0.556 nan 8.230 nan 0.000 0.491 628 F N 1.386 121.237 119.950 -0.165 0.000 2.216 628 F HA -0.054 4.476 4.527 0.004 0.000 0.300 628 F C 2.010 177.803 175.800 -0.011 0.000 1.085 628 F CA 1.473 59.422 58.000 -0.084 0.000 1.326 628 F CB -0.360 38.715 39.000 0.127 0.000 1.027 628 F HN 0.168 nan 8.300 nan 0.000 0.497 629 I N 0.119 120.649 120.570 -0.067 0.000 2.286 629 I HA -0.227 3.946 4.170 0.005 0.000 0.245 629 I C 2.481 178.480 176.117 -0.197 0.000 1.104 629 I CA 1.484 62.698 61.300 -0.143 0.000 1.397 629 I CB -0.606 37.394 38.000 -0.001 0.000 1.072 629 I HN 0.237 nan 8.210 nan 0.000 0.417 630 E N 0.872 120.972 120.200 -0.166 0.000 2.058 630 E HA -0.317 4.036 4.350 0.005 0.000 0.194 630 E C 2.285 178.756 176.600 -0.214 0.000 0.997 630 E CA 1.734 58.034 56.400 -0.166 0.000 0.801 630 E CB -0.266 29.347 29.700 -0.144 0.000 0.746 630 E HN 0.482 nan 8.360 nan 0.000 0.450 631 Y N 1.359 121.390 120.300 -0.447 0.000 2.053 631 Y HA -0.268 4.284 4.550 0.004 0.000 0.277 631 Y C 2.516 178.213 175.900 -0.338 0.000 1.159 631 Y CA 2.408 60.249 58.100 -0.431 0.000 1.125 631 Y CB -0.350 37.736 38.460 -0.623 0.000 0.969 631 Y HN -0.087 nan 8.280 nan 0.000 0.492 632 R N 0.101 120.344 120.500 -0.429 0.000 2.105 632 R HA -0.172 4.170 4.340 0.005 0.000 0.239 632 R C 1.927 178.030 176.300 -0.327 0.000 1.135 632 R CA 1.744 57.581 56.100 -0.438 0.000 0.967 632 R CB -0.141 29.872 30.300 -0.478 0.000 0.861 632 R HN 0.403 nan 8.270 nan 0.000 0.442 633 E N 0.001 120.044 120.200 -0.262 0.000 2.347 633 E HA -0.097 4.255 4.350 0.005 0.000 0.196 633 E C 0.854 177.343 176.600 -0.184 0.000 1.008 633 E CA 0.773 57.064 56.400 -0.182 0.000 0.852 633 E CB -0.030 29.589 29.700 -0.135 0.000 0.783 633 E HN 0.345 nan 8.360 nan 0.000 0.505 634 N N 0.556 119.108 118.700 -0.247 0.000 2.254 634 N HA -0.024 4.718 4.740 0.005 0.000 0.190 634 N C 0.602 175.967 175.510 -0.243 0.000 1.107 634 N CA 0.177 53.098 53.050 -0.215 0.000 0.869 634 N CB 0.465 38.839 38.487 -0.189 0.000 0.983 634 N HN 0.191 nan 8.380 nan 0.000 0.487 635 K N 0.000 120.202 120.400 -0.330 0.000 2.780 635 K HA 0.000 4.323 4.320 0.005 0.000 0.191 635 K CA 0.000 56.124 56.287 -0.272 0.000 0.838 635 K CB 0.000 32.277 32.500 -0.372 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543