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 2vut_1_N DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL SL 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 671 T HA 0.000 nan 4.350 nan 0.000 0.228 671 T C 0.000 174.606 174.700 -0.156 0.000 1.109 671 T CA 0.000 61.885 62.100 -0.358 0.000 1.349 671 T CB 0.000 68.382 68.868 -0.810 0.000 0.612 672 T N -0.975 113.532 114.554 -0.079 0.000 2.956 672 T HA 0.576 4.926 4.350 -0.000 0.000 0.312 672 T C 0.021 174.907 174.700 0.310 0.000 1.151 672 T CA -0.833 61.412 62.100 0.241 0.000 1.024 672 T CB 1.235 70.229 68.868 0.209 0.000 1.140 672 T HN 0.934 nan 8.240 nan 0.000 0.473 673 C N 2.921 122.470 119.300 0.415 0.000 2.648 673 C HA 0.373 4.833 4.460 -0.000 0.000 0.419 673 C C 2.163 177.187 174.990 0.056 0.000 1.352 673 C CA 0.449 59.618 59.018 0.252 0.000 1.816 673 C CB -0.693 27.111 27.740 0.107 0.000 2.598 673 C HN 1.041 nan 8.230 nan 0.000 0.598 674 T N 3.878 118.442 114.554 0.017 0.000 2.821 674 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 674 T C 1.884 176.369 174.700 -0.358 0.000 1.046 674 T CA 1.991 64.062 62.100 -0.049 0.000 1.139 674 T CB -0.323 68.552 68.868 0.011 0.000 0.871 674 T HN 0.883 nan 8.240 nan 0.000 0.454 675 N N 0.275 118.768 118.700 -0.344 0.000 2.124 675 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 675 N C 2.070 177.124 175.510 -0.760 0.000 1.045 675 N CA 1.689 54.478 53.050 -0.435 0.000 0.846 675 N CB -0.025 38.331 38.487 -0.218 0.000 1.020 675 N HN 0.538 nan 8.380 nan 0.000 0.432 676 C N -1.474 117.492 119.300 -0.556 0.000 2.906 676 C HA 0.454 4.914 4.460 -0.000 0.000 0.274 676 C C 0.400 175.237 174.990 -0.255 0.000 1.257 676 C CA -0.631 58.140 59.018 -0.412 0.000 1.695 676 C CB -1.655 25.981 27.740 -0.174 0.000 1.958 676 C HN 0.510 nan 8.230 nan 0.000 0.619 677 F N 0.686 120.665 119.950 0.047 0.000 3.034 677 F HA -0.163 4.364 4.527 -0.000 0.000 0.286 677 F C 0.807 176.652 175.800 0.075 0.000 0.804 677 F CA 1.102 59.140 58.000 0.063 0.000 1.161 677 F CB -2.817 36.206 39.000 0.040 0.000 1.317 677 F HN 0.467 nan 8.300 nan 0.000 0.453 678 T N -0.273 114.375 114.554 0.158 0.000 2.899 678 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 678 T C 1.073 175.900 174.700 0.212 0.000 1.033 678 T CA 0.321 62.495 62.100 0.123 0.000 1.084 678 T CB 1.265 70.140 68.868 0.012 0.000 0.979 678 T HN 0.452 nan 8.240 nan 0.000 0.532 679 Q N 0.858 120.777 119.800 0.198 0.000 2.245 679 Q HA 0.189 4.529 4.340 -0.000 0.000 0.236 679 Q C -0.075 176.080 176.000 0.258 0.000 0.842 679 Q CA 0.040 56.037 55.803 0.323 0.000 0.945 679 Q CB 0.992 29.860 28.738 0.217 0.000 1.122 679 Q HN 0.525 nan 8.270 nan 0.000 0.506 680 T N 1.040 115.640 114.554 0.077 0.000 2.756 680 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 680 T C -0.541 174.062 174.700 -0.162 0.000 0.985 680 T CA -0.143 61.953 62.100 -0.007 0.000 0.955 680 T CB 1.473 70.344 68.868 0.004 0.000 0.930 680 T HN -0.053 nan 8.240 nan 0.000 0.451 681 T N 2.829 117.215 114.554 -0.281 0.000 2.957 681 T HA 0.446 4.796 4.350 -0.000 0.000 0.336 681 T C -1.864 172.628 174.700 -0.348 0.000 1.462 681 T CA -1.225 60.628 62.100 -0.411 0.000 1.073 681 T CB 1.699 70.103 68.868 -0.773 0.000 1.319 681 T HN 0.285 nan 8.240 nan 0.000 0.485 682 P HA 0.244 nan 4.420 nan 0.000 0.229 682 P C -0.095 177.110 177.300 -0.159 0.000 1.160 682 P CA 0.219 63.229 63.100 -0.151 0.000 0.777 682 P CB 0.274 31.914 31.700 -0.100 0.000 0.814 683 L N -1.127 119.938 121.223 -0.265 0.000 2.526 683 L HA 0.498 4.838 4.340 -0.000 0.000 0.263 683 L C -1.912 174.790 176.870 -0.279 0.000 0.943 683 L CA -1.149 53.584 54.840 -0.179 0.000 0.859 683 L CB 1.512 43.525 42.059 -0.077 0.000 1.313 683 L HN -0.216 nan 8.230 nan 0.000 0.406 684 W N 4.752 126.055 121.300 0.005 0.000 2.365 684 W HA 0.762 5.421 4.660 -0.000 0.000 0.316 684 W C 0.230 176.751 176.519 0.004 0.000 1.164 684 W CA -0.214 57.133 57.345 0.005 0.000 1.204 684 W CB 1.345 30.809 29.460 0.006 0.000 1.213 684 W HN 0.346 nan 8.180 nan 0.000 0.539 685 R N 1.762 122.411 120.500 0.248 0.000 2.888 685 R HA 0.705 5.045 4.340 -0.000 0.000 0.266 685 R C -0.304 176.086 176.300 0.149 0.000 1.020 685 R CA -1.243 54.944 56.100 0.145 0.000 0.963 685 R CB 2.271 32.617 30.300 0.076 0.000 1.197 685 R HN 0.420 nan 8.270 nan 0.000 0.481 686 R N 0.318 120.875 120.500 0.094 0.000 2.919 686 R HA 0.436 4.776 4.340 -0.000 0.000 0.260 686 R C -0.449 175.883 176.300 0.053 0.000 1.067 686 R CA -1.091 55.053 56.100 0.073 0.000 1.003 686 R CB 1.122 31.454 30.300 0.053 0.000 1.192 686 R HN 0.422 nan 8.270 nan 0.000 0.488 687 N N 1.047 119.773 118.700 0.043 0.000 2.502 687 N HA 0.261 5.001 4.740 -0.000 0.000 0.280 687 N C -1.757 173.768 175.510 0.025 0.000 1.223 687 N CA -1.765 51.305 53.050 0.033 0.000 0.966 687 N CB 0.848 39.354 38.487 0.032 0.000 1.203 687 N HN 0.331 nan 8.380 nan 0.000 0.565 688 P HA -0.075 nan 4.420 nan 0.000 0.223 688 P C 0.355 177.664 177.300 0.015 0.000 1.151 688 P CA 1.150 64.260 63.100 0.016 0.000 0.787 688 P CB 0.470 32.178 31.700 0.014 0.000 0.788 689 E N -0.182 120.028 120.200 0.017 0.000 2.403 689 E HA 0.192 4.542 4.350 -0.000 0.000 0.188 689 E C 1.059 177.669 176.600 0.016 0.000 1.056 689 E CA 0.222 56.631 56.400 0.016 0.000 0.892 689 E CB -0.849 28.862 29.700 0.017 0.000 1.049 689 E HN 0.150 nan 8.360 nan 0.000 0.465 690 G N 1.262 110.072 108.800 0.017 0.000 2.196 690 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.268 690 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.268 690 G C 0.212 175.124 174.900 0.020 0.000 0.975 690 G CA 0.642 45.752 45.100 0.016 0.000 0.648 690 G HN 0.435 nan 8.290 nan 0.000 0.538 691 Q N 1.199 121.014 119.800 0.025 0.000 2.333 691 Q HA 0.250 4.590 4.340 -0.000 0.000 0.299 691 Q C -2.065 173.964 176.000 0.049 0.000 1.067 691 Q CA -0.486 55.336 55.803 0.032 0.000 0.943 691 Q CB 0.635 29.394 28.738 0.035 0.000 1.233 691 Q HN 0.348 nan 8.270 nan 0.000 0.401 692 P HA 0.183 nan 4.420 nan 0.000 0.287 692 P C -1.028 176.386 177.300 0.189 0.000 1.294 692 P CA 0.162 63.328 63.100 0.110 0.000 0.776 692 P CB 0.664 32.371 31.700 0.011 0.000 0.889 693 L N 3.774 125.135 121.223 0.230 0.000 2.362 693 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 693 L C 1.192 178.169 176.870 0.178 0.000 1.002 693 L CA -1.065 53.877 54.840 0.170 0.000 0.818 693 L CB 2.094 44.203 42.059 0.084 0.000 1.298 693 L HN 0.515 nan 8.230 nan 0.000 0.420 694 C N 0.133 119.446 119.300 0.022 0.000 2.639 694 C HA 0.153 4.613 4.460 -0.000 0.000 0.360 694 C C 1.811 176.703 174.990 -0.164 0.000 1.351 694 C CA -0.410 58.458 59.018 -0.250 0.000 2.408 694 C CB 0.246 27.810 27.740 -0.293 0.000 2.517 694 C HN 0.991 nan 8.230 nan 0.000 0.696 695 N N 0.853 119.410 118.700 -0.238 0.000 2.104 695 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 695 N C 1.903 177.374 175.510 -0.064 0.000 1.024 695 N CA 2.374 55.346 53.050 -0.130 0.000 0.853 695 N CB -0.425 37.971 38.487 -0.151 0.000 1.008 695 N HN 0.877 nan 8.380 nan 0.000 0.424 696 A N -0.162 122.612 122.820 -0.076 0.000 1.865 696 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 696 A C 2.660 180.262 177.584 0.030 0.000 1.191 696 A CA 1.678 53.702 52.037 -0.022 0.000 0.623 696 A CB -1.194 17.772 19.000 -0.056 0.000 0.826 696 A HN 0.573 nan 8.150 nan 0.000 0.444 697 C N -1.148 118.146 119.300 -0.009 0.000 2.446 697 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 697 C C 2.997 178.039 174.990 0.087 0.000 1.275 697 C CA 0.398 59.431 59.018 0.025 0.000 1.727 697 C CB -1.609 26.112 27.740 -0.033 0.000 2.010 697 C HN 0.710 nan 8.230 nan 0.000 0.486 698 G N 0.333 109.163 108.800 0.050 0.000 2.404 698 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 698 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 698 G C 1.522 176.452 174.900 0.050 0.000 1.174 698 G CA 0.788 45.919 45.100 0.052 0.000 0.780 698 G HN 0.428 nan 8.290 nan 0.000 0.537 699 L N -0.349 120.901 121.223 0.045 0.000 2.046 699 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 699 L C 2.444 179.324 176.870 0.017 0.000 1.077 699 L CA 1.526 56.375 54.840 0.016 0.000 0.747 699 L CB -0.662 41.405 42.059 0.014 0.000 0.896 699 L HN 0.235 nan 8.230 nan 0.000 0.432 700 F N -0.701 119.235 119.950 -0.024 0.000 2.102 700 F HA -0.243 4.284 4.527 0.000 0.000 0.298 700 F C 2.213 178.027 175.800 0.023 0.000 1.105 700 F CA 1.904 59.925 58.000 0.036 0.000 1.239 700 F CB -0.317 38.733 39.000 0.085 0.000 0.991 700 F HN 0.191 nan 8.300 nan 0.000 0.474 701 L N 1.016 122.355 121.223 0.193 0.000 2.093 701 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 701 L C 2.351 179.200 176.870 -0.035 0.000 1.085 701 L CA 1.994 56.891 54.840 0.095 0.000 0.755 701 L CB -1.146 40.982 42.059 0.116 0.000 0.904 701 L HN 0.214 nan 8.230 nan 0.000 0.435 702 K N -0.606 119.763 120.400 -0.051 0.000 2.057 702 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 702 K C 2.032 178.533 176.600 -0.165 0.000 1.049 702 K CA 1.937 58.175 56.287 -0.081 0.000 0.931 702 K CB -0.184 32.279 32.500 -0.062 0.000 0.714 702 K HN 0.463 nan 8.250 nan 0.000 0.440 703 L N -0.478 120.564 121.223 -0.301 0.000 2.162 703 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 703 L C 2.094 178.610 176.870 -0.591 0.000 1.086 703 L CA 0.660 55.206 54.840 -0.489 0.000 0.778 703 L CB -0.215 41.419 42.059 -0.709 0.000 0.928 703 L HN 0.295 nan 8.230 nan 0.000 0.446 704 H N -1.169 117.689 119.070 -0.354 0.000 2.648 704 H HA 0.247 4.803 4.556 -0.000 0.000 0.265 704 H C 1.690 176.901 175.328 -0.195 0.000 0.961 704 H CA 0.860 56.695 56.048 -0.355 0.000 1.185 704 H CB 1.010 30.356 29.762 -0.694 0.000 1.449 704 H HN 0.368 nan 8.280 nan 0.000 0.523 705 G N 1.042 109.811 108.800 -0.050 0.000 2.217 705 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 705 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 705 G C 0.471 175.399 174.900 0.046 0.000 0.990 705 G CA 0.477 45.577 45.100 -0.001 0.000 0.627 705 G HN 0.496 nan 8.290 nan 0.000 0.522 706 V N -1.590 118.383 119.914 0.100 0.000 3.126 706 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 706 V C 0.968 177.211 176.094 0.247 0.000 1.138 706 V CA -0.722 61.667 62.300 0.149 0.000 1.034 706 V CB 1.556 33.473 31.823 0.156 0.000 1.075 706 V HN 1.551 nan 8.190 nan 0.000 0.442 707 V N -0.461 119.556 119.914 0.170 0.000 2.811 707 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 707 V C 0.566 176.730 176.094 0.116 0.000 1.063 707 V CA -0.581 61.801 62.300 0.137 0.000 1.088 707 V CB 0.484 32.333 31.823 0.043 0.000 0.982 707 V HN 1.102 nan 8.190 nan 0.000 0.485 708 R N 5.345 125.821 120.500 -0.039 0.000 2.404 708 R HA 0.296 4.636 4.340 -0.000 0.000 0.315 708 R C -2.215 173.889 176.300 -0.327 0.000 1.032 708 R CA -1.331 54.460 56.100 -0.515 0.000 0.992 708 R CB 0.496 30.444 30.300 -0.586 0.000 0.959 708 R HN 0.759 nan 8.270 nan 0.000 0.428 709 P HA 0.090 nan 4.420 nan 0.000 0.275 709 P C -0.954 176.241 177.300 -0.175 0.000 1.228 709 P CA 0.014 63.014 63.100 -0.168 0.000 0.786 709 P CB 0.970 32.604 31.700 -0.111 0.000 0.927 710 L N 0.867 122.024 121.223 -0.109 0.000 2.341 710 L HA 0.395 4.735 4.340 -0.000 0.000 0.267 710 L C 0.900 177.740 176.870 -0.050 0.000 1.009 710 L CA -0.973 53.815 54.840 -0.088 0.000 0.819 710 L CB 1.667 43.684 42.059 -0.071 0.000 1.323 710 L HN 0.298 nan 8.230 nan 0.000 0.425 711 S N 1.023 116.698 115.700 -0.042 0.000 2.592 711 S HA 0.437 4.907 4.470 -0.000 0.000 0.256 711 S C 0.071 174.665 174.600 -0.009 0.000 1.369 711 S CA -0.367 57.818 58.200 -0.024 0.000 0.984 711 S CB 0.180 63.368 63.200 -0.021 0.000 0.919 711 S HN 0.485 nan 8.310 nan 0.000 0.576 712 L N 0.000 121.220 121.223 -0.005 0.000 2.949 712 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 712 L CA 0.000 54.842 54.840 0.003 0.000 0.813 712 L CB 0.000 42.065 42.059 0.010 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502