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 1i6c_5_A DATA FIRST_RESID 1 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGNSSSG 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 1 K HA 0.000 4.203 4.320 -0.196 0.000 0.191 1 K C 0.000 176.503 176.600 -0.162 0.000 0.988 1 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 1 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 2 L N 3.268 124.340 121.223 -0.251 0.000 1.950 2 L HA 0.061 4.307 4.340 -0.157 0.000 0.210 2 L C -0.341 176.413 176.870 -0.194 0.000 1.079 2 L CA 3.909 58.601 54.840 -0.247 0.000 0.754 2 L CB -1.966 39.844 42.059 -0.414 0.000 0.889 2 L HN 0.644 8.682 8.230 -0.321 0.000 0.433 3 P HA 0.354 4.627 4.420 -0.246 0.000 0.259 3 P C -2.200 175.125 177.300 0.041 0.000 1.233 3 P CA -0.458 62.531 63.100 -0.185 0.000 0.827 3 P CB -1.171 30.310 31.700 -0.365 0.000 1.154 4 P HA -0.170 4.274 4.420 0.040 0.000 0.257 4 P C -0.678 176.594 177.300 -0.047 0.000 1.269 4 P CA 0.061 63.162 63.100 0.002 0.000 1.122 4 P CB -1.969 29.719 31.700 -0.020 0.000 1.285 5 G N 3.429 112.206 108.800 -0.037 0.000 2.356 5 G HA2 -0.249 3.617 3.960 -0.156 0.000 0.233 5 G HA3 -0.249 3.571 3.960 -0.233 0.000 0.233 5 G C -1.066 173.567 174.900 -0.446 0.000 1.105 5 G CA -0.418 44.561 45.100 -0.202 0.000 0.861 5 G HN 0.114 8.404 8.290 0.076 0.046 0.493 6 W N -0.700 120.352 121.300 -0.414 0.000 2.415 6 W HA 0.851 5.368 4.660 -0.590 -0.211 0.355 6 W C -1.691 174.723 176.519 -0.175 0.000 1.161 6 W CA -2.725 54.396 57.345 -0.373 0.000 1.315 6 W CB 1.826 31.192 29.460 -0.155 0.000 1.261 6 W HN -0.622 7.683 8.180 0.210 0.000 0.636 7 E N 1.088 121.422 120.200 0.224 0.000 2.363 7 E HA 0.146 4.173 4.350 -0.540 0.000 0.281 7 E C -1.256 175.474 176.600 0.216 0.000 0.953 7 E CA -1.315 55.098 56.400 0.021 0.000 0.778 7 E CB 4.094 33.820 29.700 0.043 0.000 1.220 7 E HN -0.094 8.432 8.360 0.447 0.101 0.431 8 K N 6.756 127.176 120.400 0.033 0.000 2.402 8 K HA -0.178 3.853 4.320 -0.666 -0.111 0.279 8 K C -0.557 175.815 176.600 -0.380 0.000 1.082 8 K CA 0.861 56.928 56.287 -0.368 0.000 1.080 8 K CB -0.905 31.349 32.500 -0.410 0.000 0.899 8 K HN 0.419 8.606 8.250 -0.106 0.000 0.469 9 R N 6.359 126.517 120.500 -0.570 0.000 2.621 9 R HA 0.322 4.433 4.340 -0.381 0.000 0.292 9 R C -1.327 174.476 176.300 -0.827 0.000 0.969 9 R CA -1.482 54.218 56.100 -0.667 0.000 0.887 9 R CB 3.561 33.425 30.300 -0.726 0.000 1.180 9 R HN 0.786 8.518 8.270 -0.718 0.107 0.450 10 M N 3.859 123.236 119.600 -0.371 0.000 2.185 10 M HA 0.022 4.447 4.480 -0.091 0.000 0.357 10 M C 0.168 176.536 176.300 0.113 0.000 1.260 10 M CA 0.245 55.476 55.300 -0.115 0.000 1.124 10 M CB 0.976 33.552 32.600 -0.041 0.000 1.600 10 M HN 0.607 8.727 8.290 -0.284 0.000 0.467 11 S N 3.901 119.783 115.700 0.303 0.000 2.457 11 S HA -0.039 4.730 4.470 0.498 0.000 0.294 11 S C 0.627 175.344 174.600 0.196 0.000 1.201 11 S CA -0.066 58.362 58.200 0.381 0.000 1.112 11 S CB -0.082 63.387 63.200 0.448 0.000 1.018 11 S HN 0.467 8.841 8.310 0.256 0.090 0.511 12 R N 7.041 127.629 120.500 0.146 0.000 2.241 12 R HA -0.294 4.089 4.340 0.072 0.000 0.224 12 R C 1.259 177.597 176.300 0.064 0.000 1.101 12 R CA 2.031 58.180 56.100 0.081 0.000 0.995 12 R CB -0.021 30.311 30.300 0.054 0.000 0.870 12 R HN 0.074 8.454 8.270 0.182 0.000 0.463 13 S N -1.293 114.450 115.700 0.073 0.000 2.343 13 S HA -0.126 4.368 4.470 0.041 0.000 0.212 13 S C 0.055 174.692 174.600 0.062 0.000 1.033 13 S CA 1.892 60.129 58.200 0.060 0.000 1.004 13 S CB 0.465 63.705 63.200 0.065 0.000 0.977 13 S HN -0.263 8.038 8.310 0.095 0.066 0.427 14 S N -0.544 115.205 115.700 0.081 0.000 2.606 14 S HA 0.176 4.674 4.470 0.047 0.000 0.156 14 S C -0.815 173.824 174.600 0.064 0.000 1.308 14 S CA -0.116 58.119 58.200 0.058 0.000 1.228 14 S CB 0.708 63.930 63.200 0.037 0.000 1.568 14 S HN -0.177 8.201 8.310 0.114 0.000 0.397 15 G N 2.975 111.821 108.800 0.077 0.000 2.256 15 G HA2 -0.484 3.516 3.960 0.067 0.000 0.272 15 G HA3 -0.484 3.504 3.960 0.048 0.000 0.272 15 G C -1.063 173.892 174.900 0.093 0.000 1.076 15 G CA 0.602 45.744 45.100 0.070 0.000 0.882 15 G HN 0.404 8.753 8.290 0.097 0.000 0.497 16 R N -1.677 118.919 120.500 0.160 0.000 2.867 16 R HA 0.418 4.859 4.340 0.169 0.000 0.268 16 R C -1.875 174.589 176.300 0.273 0.000 1.014 16 R CA -1.792 54.449 56.100 0.235 0.000 0.946 16 R CB 3.211 33.709 30.300 0.331 0.000 1.208 16 R HN -0.512 7.862 8.270 0.174 0.000 0.477 17 V N 1.252 121.338 119.914 0.286 0.000 2.472 17 V HA 0.121 4.310 4.120 0.114 0.000 0.290 17 V C -1.156 175.188 176.094 0.417 0.000 1.037 17 V CA -1.546 60.881 62.300 0.211 0.000 0.908 17 V CB 1.821 33.681 31.823 0.061 0.000 0.985 17 V HN 0.224 8.605 8.190 0.319 0.000 0.454 18 Y N 4.561 124.930 120.300 0.114 0.000 2.631 18 Y HA 0.378 5.022 4.550 0.089 -0.040 0.328 18 Y C -2.587 173.332 175.900 0.033 0.000 1.118 18 Y CA -3.348 54.713 58.100 -0.065 0.000 1.206 18 Y CB 1.865 39.969 38.460 -0.594 0.000 1.337 18 Y HN 0.782 8.807 8.280 -0.251 0.104 0.515 19 Y N -3.402 116.932 120.300 0.058 0.000 2.477 19 Y HA 0.254 4.881 4.550 0.129 0.000 0.347 19 Y C -1.997 174.076 175.900 0.288 0.000 0.981 19 Y CA -1.303 56.876 58.100 0.131 0.000 1.033 19 Y CB 4.370 42.875 38.460 0.075 0.000 1.245 19 Y HN 0.592 8.934 8.280 0.295 0.115 0.455 20 F N 2.570 122.694 119.950 0.290 0.000 2.730 20 F HA 0.528 5.370 4.527 0.196 -0.197 0.335 20 F C -2.208 173.730 175.800 0.230 0.000 1.212 20 F CA -1.555 56.600 58.000 0.259 0.000 1.016 20 F CB 3.565 42.761 39.000 0.327 0.000 1.290 20 F HN 0.278 8.886 8.300 0.513 0.000 0.495 21 N N 9.825 128.326 118.700 -0.332 0.000 2.431 21 N HA -0.061 4.565 4.740 -0.418 -0.137 0.265 21 N C 0.302 175.201 175.510 -1.019 0.000 1.184 21 N CA -0.177 52.556 53.050 -0.528 0.000 0.943 21 N CB 1.171 39.505 38.487 -0.255 0.000 1.080 21 N HN -0.113 8.181 8.380 -0.144 0.000 0.477 22 H N 7.453 126.111 119.070 -0.687 0.000 2.395 22 H HA -0.079 3.940 4.556 -0.895 0.000 0.299 22 H C 0.914 176.110 175.328 -0.220 0.000 1.070 22 H CA 2.063 57.797 56.048 -0.524 0.000 1.356 22 H CB 0.111 29.772 29.762 -0.170 0.000 1.401 22 H HN 0.914 8.324 8.280 -1.286 0.098 0.524 23 I N -1.504 118.990 120.570 -0.126 0.000 2.235 23 I HA -0.204 3.967 4.170 0.002 0.000 0.241 23 I C 1.946 178.037 176.117 -0.043 0.000 1.085 23 I CA 1.801 63.073 61.300 -0.047 0.000 1.378 23 I CB -0.870 37.104 38.000 -0.043 0.000 1.076 23 I HN -0.114 7.962 8.210 -0.224 0.000 0.415 24 T N -4.223 110.286 114.554 -0.075 0.000 2.708 24 T HA -0.277 4.060 4.350 -0.022 0.000 0.266 24 T C 0.637 175.329 174.700 -0.014 0.000 1.037 24 T CA 1.843 63.916 62.100 -0.045 0.000 1.146 24 T CB 0.742 69.576 68.868 -0.057 0.000 0.865 24 T HN -0.037 8.128 8.240 -0.125 0.000 0.435 25 N N -2.606 116.064 118.700 -0.051 0.000 2.924 25 N HA -0.398 4.516 4.740 0.002 -0.173 0.246 25 N C -1.821 173.775 175.510 0.143 0.000 1.120 25 N CA 0.557 53.659 53.050 0.087 0.000 0.691 25 N CB -1.753 36.861 38.487 0.210 0.000 1.036 25 N HN -0.221 8.070 8.380 -0.149 0.000 0.557 26 A N 0.614 123.460 122.820 0.043 0.000 2.807 26 A HA 0.173 4.541 4.320 0.081 0.000 0.307 26 A C -0.864 176.845 177.584 0.208 0.000 1.532 26 A CA -0.832 51.253 52.037 0.079 0.000 1.215 26 A CB -0.282 18.716 19.000 -0.003 0.000 1.127 26 A HN -0.507 7.601 8.150 -0.069 0.000 0.543 27 S N 4.732 120.603 115.700 0.285 0.000 2.474 27 S HA 0.350 5.245 4.470 0.466 -0.145 0.276 27 S C 0.036 174.619 174.600 -0.029 0.000 1.227 27 S CA -0.530 57.806 58.200 0.227 0.000 1.050 27 S CB 0.739 63.947 63.200 0.015 0.000 0.939 27 S HN -0.336 8.115 8.310 0.234 0.000 0.490 28 Q N 3.053 122.801 119.800 -0.087 0.000 2.870 28 Q HA 0.346 4.454 4.340 -0.385 0.000 0.366 28 Q C -1.263 174.481 176.000 -0.426 0.000 0.738 28 Q CA -0.401 55.261 55.803 -0.236 0.000 0.870 28 Q CB 1.258 29.988 28.738 -0.014 0.000 1.237 28 Q HN 0.549 8.875 8.270 0.093 0.000 0.497 29 W N -2.964 118.451 121.300 0.191 0.000 2.190 29 W HA 0.285 5.210 4.660 0.443 0.000 0.337 29 W C -1.181 175.342 176.519 0.007 0.000 0.911 29 W CA -0.437 57.049 57.345 0.235 0.000 1.925 29 W CB 1.515 31.070 29.460 0.159 0.000 1.134 29 W HN 0.142 8.391 8.180 0.115 0.000 0.536 30 E N 0.581 120.671 120.200 -0.184 0.000 2.265 30 E HA 0.114 4.184 4.350 -0.467 0.000 0.262 30 E C -1.620 174.455 176.600 -0.875 0.000 0.889 30 E CA -1.415 54.711 56.400 -0.457 0.000 0.789 30 E CB 2.322 31.929 29.700 -0.156 0.000 1.221 30 E HN -0.473 7.862 8.360 -0.041 0.000 0.414 31 R N 6.925 126.774 120.500 -1.084 0.000 2.502 31 R HA -0.079 3.769 4.340 -0.820 0.000 0.292 31 R C -0.719 175.304 176.300 -0.462 0.000 0.998 31 R CA -0.820 54.851 56.100 -0.715 0.000 1.056 31 R CB 0.277 30.376 30.300 -0.336 0.000 0.939 31 R HN 0.572 8.250 8.270 -0.987 0.000 0.411 32 P HA 0.228 4.643 4.420 -0.310 -0.182 0.256 32 P C 0.228 177.403 177.300 -0.209 0.000 1.335 32 P CA -0.099 62.783 63.100 -0.363 0.000 0.808 32 P CB -0.047 31.357 31.700 -0.494 0.000 1.305 33 S N -2.491 113.114 115.700 -0.158 0.000 3.960 33 S HA -0.479 3.952 4.470 -0.065 0.000 0.252 33 S C 0.568 175.150 174.600 -0.030 0.000 1.780 33 S CA 1.697 59.850 58.200 -0.078 0.000 4.039 33 S CB -1.000 62.162 63.200 -0.064 0.000 0.358 33 S HN 0.157 8.203 8.310 -0.202 0.143 0.458 34 G N 0.734 109.521 108.800 -0.022 0.000 3.586 34 G HA2 -0.393 3.591 3.960 0.039 0.000 0.212 34 G HA3 -0.393 3.596 3.960 0.048 0.000 0.212 34 G C -0.418 174.490 174.900 0.012 0.000 1.411 34 G CA 0.899 46.013 45.100 0.022 0.000 0.898 34 G HN 0.012 8.270 8.290 -0.053 0.000 0.575 35 N N 0.604 119.307 118.700 0.006 0.000 2.509 35 N HA 0.056 4.797 4.740 0.002 0.000 0.254 35 N C 0.107 175.614 175.510 -0.005 0.000 1.064 35 N CA -0.386 52.665 53.050 0.003 0.000 0.865 35 N CB 1.188 39.682 38.487 0.011 0.000 1.659 35 N HN 0.186 8.510 8.380 0.005 0.059 0.495 36 S N -0.722 114.974 115.700 -0.006 0.000 2.546 36 S HA 0.168 4.633 4.470 -0.008 0.000 0.265 36 S C 1.960 176.549 174.600 -0.019 0.000 1.190 36 S CA -0.632 57.562 58.200 -0.010 0.000 1.014 36 S CB 0.906 64.103 63.200 -0.005 0.000 1.087 36 S HN -0.097 8.212 8.310 -0.002 0.000 0.525 37 S N 1.045 116.733 115.700 -0.019 0.000 2.343 37 S HA -0.162 4.293 4.470 -0.026 0.000 0.219 37 S C 0.063 174.640 174.600 -0.038 0.000 1.033 37 S CA 2.844 61.029 58.200 -0.025 0.000 1.014 37 S CB -0.102 63.086 63.200 -0.020 0.000 0.915 37 S HN 0.386 8.687 8.310 -0.015 0.000 0.435 38 S N 1.584 117.261 115.700 -0.038 0.000 2.968 38 S HA 0.044 4.471 4.470 -0.072 0.000 0.243 38 S C -0.958 173.614 174.600 -0.047 0.000 0.799 38 S CA 0.169 58.335 58.200 -0.056 0.000 1.101 38 S CB 0.233 63.396 63.200 -0.061 0.000 1.313 38 S HN -0.066 8.227 8.310 -0.028 0.000 0.521 39 G N 0.000 108.784 108.800 -0.027 0.000 5.446 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 39 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 39 G HN 0.000 8.274 8.290 -0.027 0.000 0.925