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 1nfu_1_B DATA FIRST_RESID -2 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TL 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.299 176.300 -0.002 0.000 0.893 -2 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 -2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 -1 K N 1.311 121.710 120.400 -0.002 0.000 2.375 -1 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 -1 K C -0.018 176.582 176.600 -0.001 0.000 0.942 -1 K CA -0.666 55.621 56.287 -0.001 0.000 0.806 -1 K CB 0.994 33.495 32.500 0.001 0.000 1.227 -1 K HN -0.011 nan 8.250 nan 0.000 0.430 0 L N 1.441 122.664 121.223 0.000 0.000 6.032 0 L HA -0.441 3.899 4.340 -0.000 0.000 0.053 0 L C 1.469 178.336 176.870 -0.005 0.000 2.286 0 L CA 1.938 56.779 54.840 0.000 0.000 1.682 0 L CB -1.848 40.214 42.059 0.005 0.000 2.737 0 L HN 1.034 nan 8.230 nan 0.000 0.986 1 c N -0.306 118.289 118.600 -0.008 0.000 2.430 1 c HA -0.057 4.513 4.570 -0.000 0.000 0.288 1 c C 2.514 176.594 174.090 -0.017 0.000 1.448 1 c CA 1.068 57.386 56.329 -0.019 0.000 1.784 1 c CB -1.296 41.196 42.510 -0.030 0.000 1.776 1 c HN 0.620 nan 8.230 nan 0.000 0.547 2 S N -0.432 115.262 115.700 -0.011 0.000 2.478 2 S HA 0.131 4.601 4.470 -0.000 0.000 0.222 2 S C 0.678 175.273 174.600 -0.009 0.000 1.008 2 S CA 0.215 58.409 58.200 -0.009 0.000 0.928 2 S CB -0.020 63.176 63.200 -0.006 0.000 0.781 2 S HN 0.592 nan 8.310 nan 0.000 0.518 3 L N 3.108 124.326 121.223 -0.008 0.000 2.328 3 L HA 0.191 4.531 4.340 -0.000 0.000 0.280 3 L C -0.601 176.263 176.870 -0.010 0.000 1.111 3 L CA 0.213 55.049 54.840 -0.008 0.000 0.909 3 L CB -0.195 41.861 42.059 -0.005 0.000 1.277 3 L HN 0.118 nan 8.230 nan 0.000 0.433 4 D N 2.842 123.235 120.400 -0.011 0.000 2.699 4 D HA -0.264 4.376 4.640 -0.000 0.000 0.239 4 D C 0.876 177.164 176.300 -0.019 0.000 1.136 4 D CA 1.157 55.149 54.000 -0.014 0.000 0.668 4 D CB -0.817 39.976 40.800 -0.013 0.000 1.060 4 D HN 0.875 nan 8.370 nan 0.000 0.429 5 N N -0.671 118.017 118.700 -0.021 0.000 2.678 5 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 5 N C 0.994 176.485 175.510 -0.030 0.000 1.136 5 N CA 2.576 55.609 53.050 -0.028 0.000 0.757 5 N CB -1.162 37.306 38.487 -0.032 0.000 1.135 5 N HN 1.215 nan 8.380 nan 0.000 0.565 6 G N -0.494 108.293 108.800 -0.022 0.000 2.153 6 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 6 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 6 G C 0.414 175.304 174.900 -0.016 0.000 0.994 6 G CA 0.935 46.025 45.100 -0.017 0.000 0.698 6 G HN 0.921 nan 8.290 nan 0.000 0.521 7 D N -2.759 117.629 120.400 -0.020 0.000 3.070 7 D HA -0.192 4.448 4.640 -0.000 0.000 0.210 7 D C 0.833 177.117 176.300 -0.028 0.000 1.103 7 D CA 1.263 55.251 54.000 -0.020 0.000 0.980 7 D CB -1.707 39.085 40.800 -0.013 0.000 1.100 7 D HN 0.852 nan 8.370 nan 0.000 0.423 8 c N -0.038 118.541 118.600 -0.036 0.000 2.534 8 c HA 0.296 4.866 4.570 -0.000 0.000 0.385 8 c C 1.948 175.994 174.090 -0.073 0.000 1.264 8 c CA -0.665 55.633 56.329 -0.051 0.000 2.342 8 c CB 1.029 43.505 42.510 -0.057 0.000 2.564 8 c HN 0.226 nan 8.230 nan 0.000 0.603 9 D N -0.506 119.834 120.400 -0.100 0.000 2.137 9 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 9 D C 1.557 177.746 176.300 -0.184 0.000 0.970 9 D CA 1.484 55.405 54.000 -0.131 0.000 0.837 9 D CB 0.338 41.048 40.800 -0.151 0.000 0.981 9 D HN 0.699 nan 8.370 nan 0.000 0.475 10 Q N -1.465 118.190 119.800 -0.243 0.000 2.964 10 Q HA 0.254 4.594 4.340 -0.000 0.000 0.209 10 Q C -0.488 175.423 176.000 -0.147 0.000 1.114 10 Q CA -0.708 54.902 55.803 -0.322 0.000 0.368 10 Q CB 0.283 28.582 28.738 -0.731 0.000 5.277 10 Q HN -0.041 nan 8.270 nan 0.000 0.295 11 F N 1.228 121.107 119.950 -0.117 0.000 2.529 11 F HA 0.218 4.745 4.527 0.000 0.000 0.365 11 F C 0.208 175.790 175.800 -0.363 0.000 1.102 11 F CA -1.227 56.653 58.000 -0.199 0.000 1.271 11 F CB 0.218 39.178 39.000 -0.066 0.000 1.120 11 F HN 0.219 nan 8.300 nan 0.000 0.579 12 c N 5.674 124.072 118.600 -0.336 0.000 2.441 12 c HA 0.650 5.220 4.570 -0.000 0.000 0.318 12 c C -0.780 172.947 174.090 -0.605 0.000 1.222 12 c CA -0.338 55.769 56.329 -0.369 0.000 1.474 12 c CB 0.101 42.526 42.510 -0.143 0.000 2.125 12 c HN 0.855 nan 8.230 nan 0.000 0.479 13 H N 2.872 121.970 119.070 0.047 0.000 2.768 13 H HA 0.437 4.992 4.556 -0.000 0.000 0.371 13 H C -1.181 174.159 175.328 0.019 0.000 1.151 13 H CA -0.549 55.515 56.048 0.027 0.000 1.165 13 H CB 1.703 31.480 29.762 0.025 0.000 1.722 13 H HN 0.621 nan 8.280 nan 0.000 0.543 14 E N 1.645 121.918 120.200 0.121 0.000 2.092 14 E HA 0.205 4.555 4.350 -0.000 0.000 0.271 14 E C -0.522 176.117 176.600 0.064 0.000 0.919 14 E CA -0.557 55.886 56.400 0.070 0.000 0.760 14 E CB 1.723 31.447 29.700 0.040 0.000 1.106 14 E HN 0.293 nan 8.360 nan 0.000 0.408 15 E N 2.522 122.755 120.200 0.055 0.000 2.187 15 E HA 0.126 4.476 4.350 -0.000 0.000 0.268 15 E C -0.810 175.806 176.600 0.025 0.000 0.896 15 E CA -0.717 55.704 56.400 0.036 0.000 0.766 15 E CB 1.468 31.188 29.700 0.032 0.000 1.142 15 E HN 0.472 nan 8.360 nan 0.000 0.408 16 Q N 2.273 122.084 119.800 0.018 0.000 2.431 16 Q HA -0.296 4.044 4.340 -0.000 0.000 0.344 16 Q C -0.364 175.644 176.000 0.014 0.000 1.384 16 Q CA 0.598 56.409 55.803 0.013 0.000 0.984 16 Q CB -1.244 27.500 28.738 0.011 0.000 1.204 16 Q HN 0.627 nan 8.270 nan 0.000 0.392 17 N N -0.926 117.783 118.700 0.015 0.000 2.721 17 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 17 N C -1.289 174.230 175.510 0.015 0.000 1.072 17 N CA 1.498 54.556 53.050 0.013 0.000 0.710 17 N CB -0.493 38.000 38.487 0.010 0.000 0.993 17 N HN 0.588 nan 8.380 nan 0.000 0.547 18 S N -1.972 113.740 115.700 0.020 0.000 2.607 18 S HA 0.703 5.173 4.470 -0.000 0.000 0.273 18 S C -0.793 173.826 174.600 0.032 0.000 1.148 18 S CA -0.567 57.646 58.200 0.022 0.000 0.833 18 S CB 1.626 64.838 63.200 0.021 0.000 1.130 18 S HN 0.004 nan 8.310 nan 0.000 0.470 19 V N 2.595 122.526 119.914 0.029 0.000 2.465 19 V HA 0.630 4.750 4.120 -0.000 0.000 0.279 19 V C -0.185 175.941 176.094 0.053 0.000 1.045 19 V CA -0.388 61.933 62.300 0.036 0.000 0.938 19 V CB 1.260 33.094 31.823 0.019 0.000 0.986 19 V HN 0.641 nan 8.190 nan 0.000 0.467 20 V N 6.205 126.174 119.914 0.091 0.000 2.525 20 V HA 0.496 4.616 4.120 -0.000 0.000 0.299 20 V C -0.233 175.976 176.094 0.192 0.000 1.034 20 V CA -0.314 62.062 62.300 0.126 0.000 0.863 20 V CB 1.377 33.280 31.823 0.133 0.000 0.999 20 V HN 1.044 nan 8.190 nan 0.000 0.423 21 c N 5.203 123.879 118.600 0.127 0.000 2.398 21 c HA 0.939 5.509 4.570 -0.000 0.000 0.364 21 c C 0.649 174.843 174.090 0.173 0.000 1.219 21 c CA -0.031 56.364 56.329 0.110 0.000 2.312 21 c CB 0.864 43.391 42.510 0.027 0.000 2.428 21 c HN 1.092 nan 8.230 nan 0.000 0.564 22 S N 0.161 115.978 115.700 0.195 0.000 2.671 22 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 22 S C -1.108 173.478 174.600 -0.024 0.000 1.165 22 S CA -0.612 57.718 58.200 0.216 0.000 0.822 22 S CB 0.828 64.317 63.200 0.481 0.000 1.150 22 S HN 0.850 nan 8.310 nan 0.000 0.479 23 c N 0.820 119.377 118.600 -0.073 0.000 2.971 23 c HA 0.971 5.541 4.570 -0.000 0.000 0.310 23 c C 0.930 174.867 174.090 -0.254 0.000 1.285 23 c CA -0.476 55.610 56.329 -0.406 0.000 1.593 23 c CB 1.011 43.397 42.510 -0.206 0.000 2.076 23 c HN 1.258 nan 8.230 nan 0.000 0.472 24 A N 0.852 123.427 122.820 -0.408 0.000 2.346 24 A HA 0.528 4.848 4.320 -0.000 0.000 0.252 24 A C 0.220 177.934 177.584 0.217 0.000 1.089 24 A CA -0.101 51.977 52.037 0.068 0.000 0.797 24 A CB 0.111 19.138 19.000 0.044 0.000 1.047 24 A HN 0.880 nan 8.150 nan 0.000 0.494 25 R N -0.381 120.253 120.500 0.224 0.000 2.538 25 R HA 0.351 4.691 4.340 -0.000 0.000 0.282 25 R C 1.215 177.622 176.300 0.177 0.000 1.009 25 R CA 1.672 57.875 56.100 0.171 0.000 1.063 25 R CB 0.113 30.489 30.300 0.127 0.000 0.945 25 R HN 1.517 nan 8.270 nan 0.000 0.414 26 G N 1.556 110.419 108.800 0.105 0.000 2.179 26 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 26 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 26 G C -0.791 174.004 174.900 -0.175 0.000 0.990 26 G CA -0.533 44.549 45.100 -0.029 0.000 0.646 26 G HN 0.524 nan 8.290 nan 0.000 0.517 27 Y N 0.367 120.659 120.300 -0.013 0.000 2.545 27 Y HA 0.667 5.217 4.550 -0.000 0.000 0.348 27 Y C 0.438 176.324 175.900 -0.023 0.000 1.002 27 Y CA -0.149 57.932 58.100 -0.031 0.000 1.039 27 Y CB 2.295 40.716 38.460 -0.065 0.000 1.271 27 Y HN 0.264 nan 8.280 nan 0.000 0.467 28 T N 0.423 115.061 114.554 0.139 0.000 2.861 28 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 28 T C -1.045 173.693 174.700 0.064 0.000 1.003 28 T CA -0.820 61.327 62.100 0.078 0.000 0.977 28 T CB 1.663 70.556 68.868 0.042 0.000 0.996 28 T HN 0.425 nan 8.240 nan 0.000 0.448 29 L N 3.217 124.466 121.223 0.043 0.000 2.462 29 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 29 L C 0.902 177.785 176.870 0.022 0.000 1.166 29 L CA 0.300 55.155 54.840 0.025 0.000 0.880 29 L CB -0.505 41.569 42.059 0.026 0.000 1.142 29 L HN 1.022 nan 8.230 nan 0.000 0.473 30 A N 4.030 126.859 122.820 0.016 0.000 2.387 30 A HA 0.076 4.396 4.320 -0.000 0.000 0.251 30 A C 1.126 178.716 177.584 0.011 0.000 1.113 30 A CA 0.441 52.486 52.037 0.013 0.000 0.794 30 A CB -0.023 18.982 19.000 0.008 0.000 1.069 30 A HN 0.875 nan 8.150 nan 0.000 0.506 31 D N 0.141 120.546 120.400 0.008 0.000 2.263 31 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 31 D C 0.698 177.002 176.300 0.007 0.000 0.971 31 D CA 1.429 55.434 54.000 0.007 0.000 0.867 31 D CB -0.407 40.396 40.800 0.005 0.000 0.929 31 D HN 0.687 nan 8.370 nan 0.000 0.492 32 N N 0.580 119.282 118.700 0.005 0.000 2.461 32 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 32 N C 1.578 177.091 175.510 0.005 0.000 1.134 32 N CA 0.751 53.803 53.050 0.004 0.000 0.878 32 N CB -0.306 38.182 38.487 0.000 0.000 0.972 32 N HN 0.241 nan 8.380 nan 0.000 0.456 33 G N -0.183 108.622 108.800 0.008 0.000 2.180 33 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.263 33 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.263 33 G C 0.743 175.648 174.900 0.009 0.000 0.989 33 G CA 1.147 46.254 45.100 0.013 0.000 0.692 33 G HN 0.565 nan 8.290 nan 0.000 0.526 34 K N -0.705 119.693 120.400 -0.002 0.000 2.485 34 K HA 0.581 4.901 4.320 -0.000 0.000 0.200 34 K C 1.391 177.971 176.600 -0.033 0.000 1.352 34 K CA 0.397 56.675 56.287 -0.015 0.000 0.953 34 K CB 0.464 32.956 32.500 -0.014 0.000 1.387 34 K HN 0.551 nan 8.250 nan 0.000 0.512 35 A N 1.090 123.895 122.820 -0.025 0.000 2.351 35 A HA 0.362 4.682 4.320 -0.000 0.000 0.257 35 A C -0.334 177.232 177.584 -0.029 0.000 1.087 35 A CA -0.239 51.780 52.037 -0.031 0.000 0.798 35 A CB 0.244 19.236 19.000 -0.013 0.000 1.033 35 A HN 0.402 nan 8.150 nan 0.000 0.488 36 c N 2.177 120.752 118.600 -0.041 0.000 2.301 36 c HA 0.553 5.123 4.570 -0.000 0.000 0.323 36 c C -0.041 174.141 174.090 0.153 0.000 1.265 36 c CA -0.364 55.961 56.329 -0.006 0.000 1.503 36 c CB -0.866 41.511 42.510 -0.222 0.000 2.195 36 c HN 0.640 nan 8.230 nan 0.000 0.477 37 I N 5.141 125.814 120.570 0.171 0.000 2.354 37 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 37 I C -2.283 173.882 176.117 0.080 0.000 0.989 37 I CA -1.985 59.394 61.300 0.132 0.000 1.188 37 I CB 1.090 39.118 38.000 0.047 0.000 1.342 37 I HN 0.294 nan 8.210 nan 0.000 0.457 38 P HA 0.002 nan 4.420 nan 0.000 0.265 38 P C 0.501 177.673 177.300 -0.213 0.000 1.193 38 P CA 0.168 63.032 63.100 -0.394 0.000 0.765 38 P CB 0.652 32.135 31.700 -0.361 0.000 0.823 39 T N 1.036 115.457 114.554 -0.221 0.000 3.081 39 T HA 0.275 4.625 4.350 -0.000 0.000 0.255 39 T C 0.718 175.356 174.700 -0.102 0.000 1.113 39 T CA 0.924 62.955 62.100 -0.114 0.000 1.082 39 T CB -0.190 68.632 68.868 -0.076 0.000 0.939 39 T HN 0.640 nan 8.240 nan 0.000 0.506 40 G N 1.148 109.866 108.800 -0.137 0.000 2.650 40 G HA2 0.567 4.527 3.960 -0.000 0.000 0.310 40 G HA3 0.567 4.527 3.960 -0.000 0.000 0.310 40 G C -3.115 171.706 174.900 -0.131 0.000 1.270 40 G CA -0.871 44.170 45.100 -0.099 0.000 0.810 40 G HN -0.032 nan 8.290 nan 0.000 0.493 41 P HA 0.495 nan 4.420 nan 0.000 0.282 41 P C -1.281 175.951 177.300 -0.115 0.000 1.249 41 P CA -0.299 62.673 63.100 -0.213 0.000 0.806 41 P CB 0.336 31.936 31.700 -0.166 0.000 0.984 42 Y N -1.145 119.120 120.300 -0.059 0.000 3.091 42 Y HA -0.154 4.396 4.550 0.000 0.000 0.189 42 Y C -1.543 174.314 175.900 -0.071 0.000 1.520 42 Y CA -0.419 57.652 58.100 -0.047 0.000 1.121 42 Y CB -2.796 35.647 38.460 -0.029 0.000 1.411 42 Y HN 0.391 nan 8.280 nan 0.000 0.459 43 P HA 0.281 nan 4.420 nan 0.000 0.272 43 P C 0.550 177.860 177.300 0.016 0.000 1.223 43 P CA -0.100 62.890 63.100 -0.183 0.000 0.784 43 P CB 0.754 32.119 31.700 -0.558 0.000 0.923 44 C N -0.470 118.889 119.300 0.099 0.000 2.702 44 C HA 0.504 4.964 4.460 -0.000 0.000 0.411 44 C C 1.699 176.823 174.990 0.224 0.000 1.286 44 C CA 0.555 59.678 59.018 0.176 0.000 1.979 44 C CB -1.174 26.678 27.740 0.187 0.000 2.728 44 C HN 1.017 nan 8.230 nan 0.000 0.652 45 G N 1.591 110.479 108.800 0.146 0.000 2.189 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.267 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.267 45 G C -0.109 174.854 174.900 0.106 0.000 0.975 45 G CA 0.637 45.806 45.100 0.115 0.000 0.644 45 G HN 0.883 nan 8.290 nan 0.000 0.537 46 K N 0.778 121.249 120.400 0.118 0.000 2.206 46 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 46 K C 0.552 177.201 176.600 0.082 0.000 0.967 46 K CA -0.516 55.827 56.287 0.092 0.000 0.844 46 K CB 1.348 33.900 32.500 0.086 0.000 1.099 46 K HN 0.490 nan 8.250 nan 0.000 0.441 47 Q N 1.189 121.026 119.800 0.062 0.000 2.332 47 Q HA 0.068 4.408 4.340 -0.000 0.000 0.263 47 Q C 0.162 176.205 176.000 0.072 0.000 0.979 47 Q CA 0.124 55.964 55.803 0.061 0.000 0.885 47 Q CB 0.401 29.165 28.738 0.043 0.000 1.218 47 Q HN 0.567 nan 8.270 nan 0.000 0.405 48 T N 0.649 115.264 114.554 0.102 0.000 2.884 48 T HA 0.497 4.847 4.350 -0.000 0.000 0.298 48 T C 0.067 174.820 174.700 0.090 0.000 0.998 48 T CA -0.531 61.655 62.100 0.143 0.000 1.124 48 T CB 0.398 69.409 68.868 0.238 0.000 0.931 48 T HN 0.384 nan 8.240 nan 0.000 0.531 49 L N 0.000 121.262 121.223 0.065 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.862 54.840 0.038 0.000 0.813 49 L CB 0.000 42.064 42.059 0.009 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502