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_O DATA FIRST_RESID 671 DATA SEQUENCE TTCTNCFTQT TPLWRRNPEG QPLCNACGLF LKLHGVVRPL S 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 0.000 174.471 174.700 -0.382 0.000 1.109 671 T CA 0.000 61.804 62.100 -0.494 0.000 1.349 671 T CB 0.000 68.366 68.868 -0.836 0.000 0.612 672 T N -0.310 114.062 114.554 -0.303 0.000 2.912 672 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 672 T C -0.407 174.414 174.700 0.203 0.000 1.052 672 T CA -0.470 61.700 62.100 0.116 0.000 0.996 672 T CB 1.251 70.213 68.868 0.157 0.000 1.070 672 T HN 1.160 nan 8.240 nan 0.000 0.465 673 C N 4.437 124.022 119.300 0.475 0.000 2.648 673 C HA 0.343 4.803 4.460 -0.000 0.000 0.415 673 C C 2.195 177.213 174.990 0.046 0.000 1.366 673 C CA 0.354 59.569 59.018 0.328 0.000 1.756 673 C CB -0.741 27.124 27.740 0.207 0.000 2.549 673 C HN 1.046 nan 8.230 nan 0.000 0.597 674 T N 3.983 118.540 114.554 0.006 0.000 2.803 674 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 674 T C 1.941 176.427 174.700 -0.357 0.000 1.052 674 T CA 2.010 64.058 62.100 -0.086 0.000 1.136 674 T CB -0.266 68.591 68.868 -0.019 0.000 0.864 674 T HN 0.870 nan 8.240 nan 0.000 0.467 675 N N 0.369 118.855 118.700 -0.356 0.000 2.245 675 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 675 N C 2.047 177.136 175.510 -0.702 0.000 1.036 675 N CA 1.606 54.395 53.050 -0.434 0.000 0.857 675 N CB 0.012 38.377 38.487 -0.202 0.000 1.015 675 N HN 0.548 nan 8.380 nan 0.000 0.436 676 C N -1.507 117.489 119.300 -0.506 0.000 2.926 676 C HA 0.478 4.938 4.460 -0.000 0.000 0.272 676 C C 0.557 175.452 174.990 -0.157 0.000 1.249 676 C CA -0.501 58.322 59.018 -0.325 0.000 1.691 676 C CB -1.647 26.015 27.740 -0.129 0.000 1.983 676 C HN 0.422 nan 8.230 nan 0.000 0.615 677 F N 0.683 120.670 119.950 0.061 0.000 2.953 677 F HA -0.177 4.350 4.527 -0.000 0.000 0.292 677 F C 0.907 176.765 175.800 0.095 0.000 0.747 677 F CA 1.051 59.098 58.000 0.078 0.000 1.222 677 F CB -2.761 36.268 39.000 0.048 0.000 1.457 677 F HN 0.469 nan 8.300 nan 0.000 0.383 678 T N -0.255 114.410 114.554 0.185 0.000 2.802 678 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 678 T C 1.047 175.896 174.700 0.248 0.000 1.053 678 T CA 0.623 62.809 62.100 0.144 0.000 1.058 678 T CB 1.142 70.024 68.868 0.023 0.000 0.988 678 T HN 0.471 nan 8.240 nan 0.000 0.539 679 Q N 0.265 120.194 119.800 0.215 0.000 2.140 679 Q HA 0.182 4.522 4.340 -0.000 0.000 0.227 679 Q C -0.396 175.761 176.000 0.261 0.000 0.798 679 Q CA -0.043 55.972 55.803 0.354 0.000 0.987 679 Q CB 1.216 30.098 28.738 0.240 0.000 1.161 679 Q HN 0.557 nan 8.270 nan 0.000 0.480 680 T N 0.912 115.501 114.554 0.058 0.000 2.791 680 T HA 0.466 4.816 4.350 -0.000 0.000 0.288 680 T C -0.625 173.956 174.700 -0.198 0.000 0.999 680 T CA -0.250 61.831 62.100 -0.031 0.000 0.952 680 T CB 1.709 70.574 68.868 -0.006 0.000 0.938 680 T HN -0.068 nan 8.240 nan 0.000 0.444 681 T N 2.641 116.995 114.554 -0.334 0.000 3.012 681 T HA 0.449 4.799 4.350 -0.000 0.000 0.330 681 T C -2.103 172.381 174.700 -0.360 0.000 1.321 681 T CA -1.239 60.599 62.100 -0.437 0.000 1.067 681 T CB 1.449 69.848 68.868 -0.782 0.000 1.235 681 T HN 0.197 nan 8.240 nan 0.000 0.479 682 P HA 0.257 nan 4.420 nan 0.000 0.226 682 P C -0.479 176.731 177.300 -0.150 0.000 1.153 682 P CA 0.240 63.251 63.100 -0.148 0.000 0.777 682 P CB 0.128 31.767 31.700 -0.101 0.000 0.794 683 L N -1.969 119.107 121.223 -0.244 0.000 2.611 683 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 683 L C -2.112 174.626 176.870 -0.220 0.000 0.924 683 L CA -1.073 53.673 54.840 -0.157 0.000 0.901 683 L CB 1.067 43.086 42.059 -0.067 0.000 1.369 683 L HN -0.170 nan 8.230 nan 0.000 0.415 684 W N 5.469 126.770 121.300 0.003 0.000 2.331 684 W HA 0.700 5.360 4.660 -0.000 0.000 0.306 684 W C 0.408 176.927 176.519 0.001 0.000 1.162 684 W CA -0.288 57.059 57.345 0.002 0.000 1.232 684 W CB 1.258 30.720 29.460 0.004 0.000 1.235 684 W HN 0.367 nan 8.180 nan 0.000 0.479 685 R N 2.511 123.156 120.500 0.241 0.000 2.797 685 R HA 0.644 4.984 4.340 -0.000 0.000 0.251 685 R C -0.157 176.231 176.300 0.147 0.000 1.107 685 R CA -1.223 54.962 56.100 0.143 0.000 1.084 685 R CB 1.268 31.613 30.300 0.076 0.000 1.205 685 R HN 0.308 nan 8.270 nan 0.000 0.515 686 R N 0.840 121.394 120.500 0.089 0.000 2.628 686 R HA 0.249 4.589 4.340 -0.000 0.000 0.288 686 R C -1.144 175.184 176.300 0.047 0.000 0.980 686 R CA -1.024 55.116 56.100 0.068 0.000 0.891 686 R CB 0.648 30.977 30.300 0.048 0.000 1.188 686 R HN 0.732 nan 8.270 nan 0.000 0.450 687 N N 2.697 121.421 118.700 0.041 0.000 2.297 687 N HA 0.124 4.864 4.740 -0.000 0.000 0.232 687 N C -1.965 173.558 175.510 0.022 0.000 1.311 687 N CA -1.242 51.826 53.050 0.030 0.000 0.897 687 N CB -0.234 38.269 38.487 0.027 0.000 1.137 687 N HN 0.361 nan 8.380 nan 0.000 0.449 688 P HA -0.155 nan 4.420 nan 0.000 0.231 688 P C 0.471 177.778 177.300 0.011 0.000 1.154 688 P CA 1.111 64.218 63.100 0.012 0.000 0.762 688 P CB 0.146 31.852 31.700 0.009 0.000 0.790 689 E N -1.206 119.002 120.200 0.013 0.000 2.115 689 E HA 0.173 4.523 4.350 -0.000 0.000 0.213 689 E C 1.261 177.867 176.600 0.011 0.000 0.936 689 E CA 0.928 57.335 56.400 0.011 0.000 0.947 689 E CB -0.136 29.571 29.700 0.012 0.000 1.169 689 E HN 0.088 nan 8.360 nan 0.000 0.497 690 G N 0.403 109.210 108.800 0.012 0.000 4.449 690 G HA2 0.003 3.963 3.960 -0.000 0.000 0.195 690 G HA3 0.003 3.963 3.960 -0.000 0.000 0.195 690 G C -0.274 174.631 174.900 0.008 0.000 0.806 690 G CA -0.468 44.638 45.100 0.009 0.000 0.774 690 G HN 0.066 nan 8.290 nan 0.000 0.508 691 Q N 1.180 120.988 119.800 0.014 0.000 2.312 691 Q HA 0.370 4.710 4.340 -0.000 0.000 0.236 691 Q C -2.450 173.568 176.000 0.029 0.000 0.965 691 Q CA -1.580 54.231 55.803 0.014 0.000 0.894 691 Q CB 1.681 30.430 28.738 0.018 0.000 1.225 691 Q HN 0.226 nan 8.270 nan 0.000 0.478 692 P HA 0.343 nan 4.420 nan 0.000 0.286 692 P C -0.899 176.507 177.300 0.176 0.000 1.269 692 P CA -0.146 63.002 63.100 0.079 0.000 0.787 692 P CB 0.839 32.501 31.700 -0.064 0.000 0.920 693 L N 3.326 124.704 121.223 0.259 0.000 2.436 693 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 693 L C 0.937 177.933 176.870 0.209 0.000 0.974 693 L CA -1.048 53.912 54.840 0.201 0.000 0.826 693 L CB 1.986 44.100 42.059 0.093 0.000 1.291 693 L HN 0.532 nan 8.230 nan 0.000 0.406 694 C N 0.027 119.358 119.300 0.052 0.000 2.745 694 C HA 0.073 4.533 4.460 -0.000 0.000 0.387 694 C C 1.901 176.800 174.990 -0.153 0.000 1.312 694 C CA -0.224 58.629 59.018 -0.275 0.000 2.204 694 C CB 0.046 27.595 27.740 -0.320 0.000 2.686 694 C HN 1.036 nan 8.230 nan 0.000 0.705 695 N N 1.380 119.949 118.700 -0.219 0.000 2.061 695 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 695 N C 1.861 177.336 175.510 -0.058 0.000 1.030 695 N CA 2.610 55.590 53.050 -0.116 0.000 0.856 695 N CB -0.432 37.974 38.487 -0.135 0.000 1.023 695 N HN 0.898 nan 8.380 nan 0.000 0.424 696 A N 0.011 122.789 122.820 -0.070 0.000 1.851 696 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 696 A C 2.735 180.338 177.584 0.032 0.000 1.195 696 A CA 1.710 53.737 52.037 -0.017 0.000 0.622 696 A CB -1.309 17.663 19.000 -0.047 0.000 0.831 696 A HN 0.589 nan 8.150 nan 0.000 0.444 697 C N -0.983 118.313 119.300 -0.006 0.000 2.413 697 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 697 C C 2.978 178.016 174.990 0.079 0.000 1.265 697 C CA 0.617 59.650 59.018 0.025 0.000 1.752 697 C CB -1.707 26.018 27.740 -0.024 0.000 1.998 697 C HN 0.733 nan 8.230 nan 0.000 0.489 698 G N -0.157 108.671 108.800 0.046 0.000 2.414 698 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 698 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 698 G C 1.613 176.536 174.900 0.039 0.000 1.188 698 G CA 0.433 45.560 45.100 0.045 0.000 0.783 698 G HN 0.507 nan 8.290 nan 0.000 0.537 699 L N -0.815 120.428 121.223 0.033 0.000 2.042 699 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 699 L C 2.593 179.457 176.870 -0.010 0.000 1.076 699 L CA 1.254 56.095 54.840 0.002 0.000 0.749 699 L CB -0.291 41.772 42.059 0.007 0.000 0.893 699 L HN 0.267 nan 8.230 nan 0.000 0.432 700 F N 0.149 120.069 119.950 -0.049 0.000 2.065 700 F HA -0.335 4.192 4.527 -0.000 0.000 0.298 700 F C 2.269 178.042 175.800 -0.045 0.000 1.112 700 F CA 2.025 60.017 58.000 -0.013 0.000 1.212 700 F CB -0.345 38.690 39.000 0.057 0.000 0.975 700 F HN 0.024 nan 8.300 nan 0.000 0.476 701 L N 1.145 122.451 121.223 0.139 0.000 1.989 701 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 701 L C 2.421 179.243 176.870 -0.080 0.000 1.071 701 L CA 2.430 57.300 54.840 0.050 0.000 0.749 701 L CB -1.223 40.887 42.059 0.084 0.000 0.890 701 L HN 0.269 nan 8.230 nan 0.000 0.431 702 K N -0.750 119.599 120.400 -0.086 0.000 2.103 702 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 702 K C 1.996 178.476 176.600 -0.199 0.000 1.048 702 K CA 1.897 58.119 56.287 -0.109 0.000 0.930 702 K CB -0.187 32.266 32.500 -0.079 0.000 0.716 702 K HN 0.502 nan 8.250 nan 0.000 0.444 703 L N -0.562 120.444 121.223 -0.361 0.000 2.127 703 L HA -0.062 4.278 4.340 -0.000 0.000 0.203 703 L C 1.937 178.396 176.870 -0.685 0.000 1.080 703 L CA 0.665 55.156 54.840 -0.582 0.000 0.768 703 L CB -0.252 41.284 42.059 -0.871 0.000 0.924 703 L HN 0.287 nan 8.230 nan 0.000 0.444 704 H N -1.143 117.712 119.070 -0.359 0.000 2.827 704 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 704 H C 1.620 176.830 175.328 -0.197 0.000 1.031 704 H CA 0.772 56.613 56.048 -0.346 0.000 1.202 704 H CB 1.029 30.408 29.762 -0.639 0.000 1.511 704 H HN 0.361 nan 8.280 nan 0.000 0.517 705 G N 1.165 109.917 108.800 -0.081 0.000 2.195 705 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 705 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 705 G C 0.418 175.339 174.900 0.035 0.000 0.984 705 G CA 0.490 45.580 45.100 -0.017 0.000 0.633 705 G HN 0.526 nan 8.290 nan 0.000 0.525 706 V N -1.821 118.146 119.914 0.087 0.000 3.040 706 V HA 0.905 5.025 4.120 -0.000 0.000 0.312 706 V C 0.885 177.138 176.094 0.264 0.000 1.115 706 V CA -0.697 61.694 62.300 0.152 0.000 0.998 706 V CB 1.668 33.588 31.823 0.163 0.000 1.042 706 V HN 1.697 nan 8.190 nan 0.000 0.433 707 V N 0.474 120.496 119.914 0.181 0.000 2.740 707 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 707 V C 0.632 176.808 176.094 0.137 0.000 1.054 707 V CA -0.387 62.004 62.300 0.151 0.000 1.106 707 V CB 0.475 32.326 31.823 0.047 0.000 0.957 707 V HN 1.165 nan 8.190 nan 0.000 0.486 708 R N 6.164 126.658 120.500 -0.010 0.000 2.458 708 R HA 0.256 4.596 4.340 -0.000 0.000 0.303 708 R C -2.138 173.963 176.300 -0.331 0.000 1.013 708 R CA -1.103 54.678 56.100 -0.531 0.000 1.026 708 R CB 0.389 30.358 30.300 -0.551 0.000 0.948 708 R HN 0.787 nan 8.270 nan 0.000 0.417 709 P HA 0.067 nan 4.420 nan 0.000 0.275 709 P C -0.758 176.439 177.300 -0.171 0.000 1.228 709 P CA 0.049 63.047 63.100 -0.170 0.000 0.786 709 P CB 0.965 32.595 31.700 -0.117 0.000 0.927 710 L N 0.821 121.985 121.223 -0.099 0.000 2.271 710 L HA 0.669 5.009 4.340 -0.000 0.000 0.265 710 L C 0.578 177.423 176.870 -0.042 0.000 1.013 710 L CA -0.738 54.058 54.840 -0.075 0.000 0.820 710 L CB 1.368 43.398 42.059 -0.047 0.000 1.352 710 L HN 0.554 nan 8.230 nan 0.000 0.443 711 S N 0.000 115.684 115.700 -0.027 0.000 0.000 711 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 711 S CA 0.000 58.192 58.200 -0.013 0.000 0.000 711 S CB 0.000 63.195 63.200 -0.008 0.000 0.000 711 S HN 0.000 nan 8.310 nan 0.000 0.000