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 3dxe_1_B DATA FIRST_RESID 667 DATA SEQUENCE VAPEERHLSK MQQNGYENPT YKFFEQM 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 667 V HA 0.000 nan 4.120 nan 0.000 0.244 667 V C 0.000 176.093 176.094 -0.001 0.000 1.182 667 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 667 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 668 A N 7.698 130.521 122.820 0.006 0.000 2.536 668 A HA 0.519 4.839 4.320 -0.000 0.000 0.234 668 A C -1.340 176.259 177.584 0.025 0.000 1.076 668 A CA 0.214 52.260 52.037 0.014 0.000 0.769 668 A CB -0.099 18.910 19.000 0.015 0.000 1.020 668 A HN 0.722 nan 8.150 nan 0.000 0.508 669 P HA -0.137 nan 4.420 nan 0.000 0.216 669 P C 1.340 178.726 177.300 0.144 0.000 1.153 669 P CA 1.292 64.446 63.100 0.090 0.000 0.848 669 P CB 0.091 31.843 31.700 0.086 0.000 0.787 670 E N 0.234 120.486 120.200 0.087 0.000 2.026 670 E HA -0.267 4.083 4.350 -0.000 0.000 0.206 670 E C 1.944 178.590 176.600 0.077 0.000 1.028 670 E CA 1.715 58.161 56.400 0.077 0.000 0.845 670 E CB -0.468 29.254 29.700 0.038 0.000 0.772 670 E HN 0.366 nan 8.360 nan 0.000 0.462 671 E N 0.092 120.317 120.200 0.042 0.000 2.108 671 E HA -0.274 4.076 4.350 -0.000 0.000 0.203 671 E C 2.266 178.872 176.600 0.010 0.000 1.022 671 E CA 1.307 57.721 56.400 0.023 0.000 0.823 671 E CB -0.221 29.485 29.700 0.010 0.000 0.744 671 E HN 0.136 nan 8.360 nan 0.000 0.456 672 R N 0.048 120.539 120.500 -0.015 0.000 2.070 672 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 672 R C 2.454 178.692 176.300 -0.104 0.000 1.138 672 R CA 1.655 57.702 56.100 -0.088 0.000 0.936 672 R CB -0.175 30.020 30.300 -0.175 0.000 0.839 672 R HN 0.352 nan 8.270 nan 0.000 0.429 673 H N 0.417 119.486 119.070 -0.001 0.000 2.352 673 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 673 H C 2.250 177.577 175.328 -0.001 0.000 1.097 673 H CA 1.589 57.635 56.048 -0.003 0.000 1.311 673 H CB -0.228 29.526 29.762 -0.013 0.000 1.377 673 H HN 0.266 nan 8.280 nan 0.000 0.504 674 L N 0.397 121.687 121.223 0.111 0.000 2.012 674 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 674 L C 2.485 179.378 176.870 0.038 0.000 1.073 674 L CA 1.175 56.051 54.840 0.060 0.000 0.748 674 L CB -0.206 41.879 42.059 0.043 0.000 0.891 674 L HN 0.174 nan 8.230 nan 0.000 0.431 675 S N -0.594 115.120 115.700 0.024 0.000 2.368 675 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 675 S C 1.854 176.465 174.600 0.019 0.000 1.029 675 S CA 1.353 59.562 58.200 0.014 0.000 0.988 675 S CB -0.153 63.048 63.200 0.002 0.000 0.838 675 S HN 0.330 nan 8.310 nan 0.000 0.462 676 K N 0.572 120.984 120.400 0.019 0.000 2.097 676 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 676 K C 2.125 178.756 176.600 0.052 0.000 1.049 676 K CA 1.048 57.354 56.287 0.031 0.000 0.933 676 K CB -0.134 32.384 32.500 0.030 0.000 0.717 676 K HN 0.188 nan 8.250 nan 0.000 0.442 677 M N 1.106 120.741 119.600 0.057 0.000 2.159 677 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 677 M C 1.930 178.259 176.300 0.048 0.000 1.063 677 M CA 1.668 57.004 55.300 0.060 0.000 1.110 677 M CB -0.571 32.057 32.600 0.047 0.000 1.374 677 M HN 0.246 nan 8.290 nan 0.000 0.411 678 Q N -0.907 118.915 119.800 0.036 0.000 2.049 678 Q HA -0.164 4.176 4.340 -0.000 0.000 0.198 678 Q C 2.059 178.074 176.000 0.026 0.000 0.971 678 Q CA 1.204 57.024 55.803 0.028 0.000 0.833 678 Q CB -0.059 28.691 28.738 0.021 0.000 0.896 678 Q HN 0.601 nan 8.270 nan 0.000 0.434 679 Q N 0.151 119.966 119.800 0.026 0.000 2.096 679 Q HA -0.072 4.268 4.340 -0.000 0.000 0.197 679 Q C 1.133 177.149 176.000 0.026 0.000 0.964 679 Q CA 1.361 57.177 55.803 0.021 0.000 0.838 679 Q CB 0.160 28.907 28.738 0.017 0.000 0.906 679 Q HN 0.400 nan 8.270 nan 0.000 0.444 680 N N -1.191 117.531 118.700 0.036 0.000 2.397 680 N HA 0.166 4.906 4.740 -0.000 0.000 0.190 680 N C 0.479 176.022 175.510 0.056 0.000 1.099 680 N CA 0.235 53.310 53.050 0.042 0.000 0.876 680 N CB 1.095 39.609 38.487 0.046 0.000 1.143 680 N HN 0.218 nan 8.380 nan 0.000 0.468 681 G N 1.133 109.976 108.800 0.072 0.000 2.575 681 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 681 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 681 G C -0.914 174.092 174.900 0.176 0.000 1.264 681 G CA 0.245 45.407 45.100 0.103 0.000 0.935 681 G HN 0.361 nan 8.290 nan 0.000 0.568 682 Y N 0.865 121.177 120.300 0.021 0.000 2.358 682 Y HA 0.556 5.106 4.550 -0.000 0.000 0.324 682 Y C -0.543 175.375 175.900 0.029 0.000 1.123 682 Y CA -0.632 57.483 58.100 0.027 0.000 1.067 682 Y CB 1.197 39.673 38.460 0.027 0.000 1.230 682 Y HN 0.658 nan 8.280 nan 0.000 0.429 683 E N 4.178 124.137 120.200 -0.402 0.000 2.194 683 E HA 0.094 4.444 4.350 -0.000 0.000 0.284 683 E C -0.792 175.466 176.600 -0.570 0.000 1.035 683 E CA -0.724 55.485 56.400 -0.319 0.000 0.836 683 E CB 0.712 30.307 29.700 -0.175 0.000 1.070 683 E HN 0.479 nan 8.360 nan 0.000 0.401 684 N N 4.968 123.534 118.700 -0.223 0.000 2.431 684 N HA 0.013 4.753 4.740 -0.000 0.000 0.265 684 N C -1.650 173.859 175.510 -0.002 0.000 1.184 684 N CA -1.798 51.215 53.050 -0.061 0.000 0.943 684 N CB 0.804 39.374 38.487 0.138 0.000 1.080 684 N HN 0.239 nan 8.380 nan 0.000 0.477 685 P HA -0.063 nan 4.420 nan 0.000 0.223 685 P C 0.779 178.135 177.300 0.092 0.000 1.151 685 P CA 0.971 64.078 63.100 0.012 0.000 0.787 685 P CB 0.179 31.869 31.700 -0.016 0.000 0.788 686 T N -0.561 114.071 114.554 0.130 0.000 2.652 686 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 686 T C 1.727 176.626 174.700 0.330 0.000 1.039 686 T CA 1.412 63.627 62.100 0.193 0.000 1.153 686 T CB -1.303 67.705 68.868 0.233 0.000 0.863 686 T HN 0.060 nan 8.240 nan 0.000 0.428 687 Y N 1.925 122.341 120.300 0.194 0.000 2.181 687 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 687 Y C 2.486 178.473 175.900 0.145 0.000 1.146 687 Y CA 1.376 59.586 58.100 0.183 0.000 1.164 687 Y CB -0.169 38.356 38.460 0.109 0.000 0.982 687 Y HN 0.020 nan 8.280 nan 0.000 0.515 688 K N -0.788 119.684 120.400 0.119 0.000 2.148 688 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 688 K C 2.052 178.653 176.600 0.001 0.000 1.050 688 K CA 1.305 57.595 56.287 0.006 0.000 0.942 688 K CB -0.478 32.054 32.500 0.052 0.000 0.724 688 K HN 0.369 nan 8.250 nan 0.000 0.446 689 F N 0.685 120.572 119.950 -0.104 0.000 2.031 689 F HA -0.175 4.352 4.527 -0.000 0.000 0.295 689 F C 1.595 177.308 175.800 -0.145 0.000 1.133 689 F CA 1.440 59.339 58.000 -0.169 0.000 1.188 689 F CB -0.516 38.312 39.000 -0.285 0.000 0.974 689 F HN -0.084 nan 8.300 nan 0.000 0.473 690 F N 0.864 120.711 119.950 -0.171 0.000 2.641 690 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 690 F C 2.193 177.807 175.800 -0.309 0.000 1.146 690 F CA 1.094 58.920 58.000 -0.290 0.000 1.464 690 F CB -0.816 38.149 39.000 -0.059 0.000 1.101 690 F HN 0.142 nan 8.300 nan 0.000 0.585 691 E N -0.067 120.025 120.200 -0.180 0.000 2.075 691 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 691 E C 2.073 178.562 176.600 -0.184 0.000 0.969 691 E CA 0.898 57.138 56.400 -0.267 0.000 0.815 691 E CB -0.148 29.288 29.700 -0.439 0.000 0.776 691 E HN 0.373 nan 8.360 nan 0.000 0.457 692 Q N -0.238 119.453 119.800 -0.180 0.000 2.077 692 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 692 Q C 0.771 176.685 176.000 -0.144 0.000 0.989 692 Q CA 1.168 56.885 55.803 -0.144 0.000 0.853 692 Q CB -0.273 28.384 28.738 -0.134 0.000 0.907 692 Q HN 0.298 nan 8.270 nan 0.000 0.418 693 M N 0.000 119.482 119.600 -0.196 0.000 2.572 693 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 693 M CA 0.000 55.208 55.300 -0.153 0.000 0.988 693 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 693 M HN 0.000 nan 8.290 nan 0.000 0.411