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 1qle_1_D DATA FIRST_RESID 7 DATA SEQUENCE TDHKHGEMDI RHQQATFAGF IKGATWVSIL SIAVLVFLAL ANS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.690 174.700 -0.016 0.000 1.109 7 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 7 T CB 0.000 68.871 68.868 0.004 0.000 0.612 8 D N 2.894 123.301 120.400 0.012 0.000 2.359 8 D HA 0.159 4.798 4.640 -0.000 0.000 0.273 8 D C 0.442 176.819 176.300 0.128 0.000 1.362 8 D CA 0.321 54.349 54.000 0.047 0.000 1.010 8 D CB -0.063 40.761 40.800 0.040 0.000 1.090 8 D HN 0.557 nan 8.370 nan 0.000 0.521 9 H N 0.282 119.363 119.070 0.018 0.000 2.417 9 H HA 0.338 4.894 4.556 -0.000 0.000 0.325 9 H C -0.289 175.060 175.328 0.035 0.000 1.549 9 H CA -0.687 55.374 56.048 0.021 0.000 1.476 9 H CB 0.461 30.233 29.762 0.017 0.000 1.732 9 H HN -0.047 nan 8.280 nan 0.000 0.695 10 K N 0.680 120.991 120.400 -0.147 0.000 2.264 10 K HA 0.067 4.386 4.320 -0.000 0.000 0.277 10 K C -0.706 175.718 176.600 -0.292 0.000 1.067 10 K CA -0.584 55.610 56.287 -0.155 0.000 0.900 10 K CB 0.142 32.575 32.500 -0.111 0.000 1.124 10 K HN 0.600 nan 8.250 nan 0.000 0.469 11 H N 1.937 120.916 119.070 -0.152 0.000 3.282 11 H HA -0.000 4.556 4.556 -0.000 0.000 0.242 11 H C 1.026 176.292 175.328 -0.102 0.000 0.880 11 H CA 1.717 57.713 56.048 -0.086 0.000 1.392 11 H CB -0.410 29.344 29.762 -0.013 0.000 1.525 11 H HN 0.918 nan 8.280 nan 0.000 0.515 12 G N 3.984 112.521 108.800 -0.437 0.000 2.154 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.186 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.186 12 G C 0.567 175.322 174.900 -0.242 0.000 1.000 12 G CA 0.143 45.006 45.100 -0.396 0.000 0.664 12 G HN 0.624 nan 8.290 nan 0.000 0.513 13 E N -0.534 119.506 120.200 -0.266 0.000 2.714 13 E HA 0.271 4.621 4.350 -0.000 0.000 0.219 13 E C 1.120 177.627 176.600 -0.156 0.000 0.979 13 E CA -0.499 55.780 56.400 -0.201 0.000 1.092 13 E CB 0.502 30.081 29.700 -0.201 0.000 1.049 13 E HN 0.592 nan 8.360 nan 0.000 0.487 14 M N 1.875 121.407 119.600 -0.113 0.000 2.252 14 M HA -0.007 4.473 4.480 -0.000 0.000 0.333 14 M C 0.086 176.403 176.300 0.029 0.000 1.111 14 M CA 0.285 55.619 55.300 0.056 0.000 1.140 14 M CB 0.578 33.279 32.600 0.169 0.000 1.538 14 M HN -0.147 nan 8.290 nan 0.000 0.448 15 D N 3.215 123.645 120.400 0.050 0.000 2.488 15 D HA 0.076 4.716 4.640 -0.000 0.000 0.238 15 D C 0.124 176.446 176.300 0.036 0.000 1.138 15 D CA 0.610 54.631 54.000 0.035 0.000 0.873 15 D CB 0.531 41.356 40.800 0.040 0.000 1.183 15 D HN 0.650 nan 8.370 nan 0.000 0.458 16 I N 3.032 123.619 120.570 0.028 0.000 4.442 16 I HA 0.054 4.224 4.170 -0.000 0.000 0.331 16 I C 1.930 178.072 176.117 0.041 0.000 1.364 16 I CA -0.278 61.040 61.300 0.030 0.000 1.207 16 I CB 0.338 38.337 38.000 -0.000 0.000 1.298 16 I HN 0.302 nan 8.210 nan 0.000 0.463 17 R N 0.166 120.693 120.500 0.046 0.000 2.153 17 R HA -0.296 4.043 4.340 -0.000 0.000 0.252 17 R C 1.993 178.334 176.300 0.067 0.000 1.158 17 R CA 2.238 58.367 56.100 0.048 0.000 0.975 17 R CB -0.491 29.839 30.300 0.049 0.000 0.871 17 R HN 0.437 nan 8.270 nan 0.000 0.450 18 H N 0.373 119.452 119.070 0.016 0.000 2.333 18 H HA -0.036 4.520 4.556 -0.000 0.000 0.302 18 H C 1.933 177.278 175.328 0.028 0.000 1.075 18 H CA 1.513 57.574 56.048 0.021 0.000 1.348 18 H CB 0.142 29.914 29.762 0.017 0.000 1.393 18 H HN 0.066 nan 8.280 nan 0.000 0.509 19 Q N -0.179 119.663 119.800 0.070 0.000 2.226 19 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 19 Q C 2.205 178.202 176.000 -0.006 0.000 0.975 19 Q CA 1.300 57.117 55.803 0.023 0.000 0.866 19 Q CB 0.119 28.887 28.738 0.049 0.000 0.915 19 Q HN 0.498 nan 8.270 nan 0.000 0.440 20 Q N -0.343 119.451 119.800 -0.011 0.000 2.046 20 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 20 Q C 2.154 178.165 176.000 0.017 0.000 0.975 20 Q CA 1.597 57.401 55.803 0.002 0.000 0.836 20 Q CB -0.572 28.165 28.738 -0.003 0.000 0.896 20 Q HN 0.443 nan 8.270 nan 0.000 0.428 21 A N 0.510 123.299 122.820 -0.051 0.000 1.877 21 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 21 A C 2.390 179.929 177.584 -0.074 0.000 1.186 21 A CA 2.127 54.121 52.037 -0.072 0.000 0.620 21 A CB -1.010 17.909 19.000 -0.134 0.000 0.822 21 A HN 0.409 nan 8.150 nan 0.000 0.443 22 T N -0.815 113.654 114.554 -0.142 0.000 2.665 22 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 22 T C 1.605 176.345 174.700 0.067 0.000 1.035 22 T CA 1.768 63.822 62.100 -0.078 0.000 1.151 22 T CB -0.454 68.355 68.868 -0.098 0.000 0.862 22 T HN 0.449 nan 8.240 nan 0.000 0.438 23 F N 1.813 121.749 119.950 -0.024 0.000 2.161 23 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 23 F C 2.387 178.226 175.800 0.064 0.000 1.089 23 F CA 0.919 58.950 58.000 0.052 0.000 1.282 23 F CB -0.525 38.488 39.000 0.022 0.000 1.010 23 F HN 0.147 nan 8.300 nan 0.000 0.485 24 A N 0.071 122.979 122.820 0.147 0.000 1.877 24 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 24 A C 2.533 180.050 177.584 -0.113 0.000 1.186 24 A CA 1.654 53.705 52.037 0.023 0.000 0.620 24 A CB -1.755 17.263 19.000 0.030 0.000 0.822 24 A HN 0.465 nan 8.150 nan 0.000 0.443 25 G N -0.954 107.786 108.800 -0.100 0.000 2.459 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 25 G C 1.486 176.240 174.900 -0.242 0.000 1.183 25 G CA 1.262 46.256 45.100 -0.177 0.000 0.776 25 G HN 0.547 nan 8.290 nan 0.000 0.552 26 F N 0.955 120.736 119.950 -0.281 0.000 2.154 26 F HA -0.085 4.442 4.527 -0.000 0.000 0.301 26 F C 2.221 177.792 175.800 -0.382 0.000 1.087 26 F CA 1.189 58.999 58.000 -0.317 0.000 1.274 26 F CB -0.168 38.637 39.000 -0.325 0.000 1.009 26 F HN 0.109 nan 8.300 nan 0.000 0.485 27 I N 1.107 121.310 120.570 -0.612 0.000 2.233 27 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 27 I C 2.456 178.254 176.117 -0.531 0.000 1.093 27 I CA 1.912 62.840 61.300 -0.620 0.000 1.380 27 I CB -0.636 37.126 38.000 -0.396 0.000 1.067 27 I HN 0.252 nan 8.210 nan 0.000 0.413 28 K N -0.535 119.564 120.400 -0.500 0.000 2.228 28 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 28 K C 2.064 177.948 176.600 -1.193 0.000 1.051 28 K CA 1.219 57.112 56.287 -0.657 0.000 0.960 28 K CB -0.939 31.266 32.500 -0.491 0.000 0.743 28 K HN 0.211 nan 8.250 nan 0.000 0.458 29 G N 1.157 109.395 108.800 -0.936 0.000 2.408 29 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 29 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 29 G C 1.682 176.247 174.900 -0.559 0.000 1.150 29 G CA 0.685 45.300 45.100 -0.807 0.000 0.776 29 G HN 0.438 nan 8.290 nan 0.000 0.542 30 A N 0.357 122.819 122.820 -0.596 0.000 1.968 30 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 30 A C 2.524 179.930 177.584 -0.296 0.000 1.169 30 A CA 2.211 53.959 52.037 -0.481 0.000 0.638 30 A CB -0.701 17.841 19.000 -0.764 0.000 0.812 30 A HN 0.279 nan 8.150 nan 0.000 0.446 31 T N -0.842 113.529 114.554 -0.304 0.000 2.708 31 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 31 T C 1.600 176.389 174.700 0.148 0.000 1.037 31 T CA 1.400 63.459 62.100 -0.069 0.000 1.146 31 T CB -0.351 68.523 68.868 0.010 0.000 0.865 31 T HN 0.695 nan 8.240 nan 0.000 0.435 32 W N 0.920 122.161 121.300 -0.098 0.000 2.354 32 W HA 0.072 4.732 4.660 -0.000 0.000 0.315 32 W C 2.529 179.010 176.519 -0.063 0.000 1.206 32 W CA -0.646 56.656 57.345 -0.071 0.000 1.290 32 W CB -1.809 27.612 29.460 -0.065 0.000 1.152 32 W HN 0.054 nan 8.180 nan 0.000 0.489 33 V N 0.344 120.344 119.914 0.144 0.000 2.568 33 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 33 V C 2.488 178.607 176.094 0.041 0.000 1.072 33 V CA 2.691 65.030 62.300 0.064 0.000 1.084 33 V CB -0.691 31.134 31.823 0.003 0.000 0.676 33 V HN 0.221 nan 8.190 nan 0.000 0.469 34 S N -0.861 114.857 115.700 0.030 0.000 2.371 34 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 34 S C 1.872 176.494 174.600 0.036 0.000 1.029 34 S CA 1.316 59.527 58.200 0.018 0.000 0.978 34 S CB -0.217 62.981 63.200 -0.004 0.000 0.833 34 S HN 0.504 nan 8.310 nan 0.000 0.466 35 I N 2.876 123.482 120.570 0.061 0.000 2.058 35 I HA -0.140 4.029 4.170 -0.000 0.000 0.235 35 I C 2.522 178.657 176.117 0.030 0.000 1.053 35 I CA 1.144 62.471 61.300 0.044 0.000 1.313 35 I CB -1.635 36.393 38.000 0.046 0.000 1.039 35 I HN 0.371 nan 8.210 nan 0.000 0.396 36 L N 0.808 122.050 121.223 0.033 0.000 2.054 36 L HA -0.319 4.021 4.340 -0.000 0.000 0.220 36 L C 2.705 179.590 176.870 0.025 0.000 1.081 36 L CA 2.738 57.589 54.840 0.018 0.000 0.780 36 L CB -1.129 40.946 42.059 0.027 0.000 0.893 36 L HN 0.357 nan 8.230 nan 0.000 0.438 37 S N -0.294 115.425 115.700 0.031 0.000 2.365 37 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 37 S C 2.052 176.672 174.600 0.034 0.000 1.039 37 S CA 1.539 59.758 58.200 0.031 0.000 1.033 37 S CB -0.178 63.037 63.200 0.025 0.000 0.887 37 S HN 0.499 nan 8.310 nan 0.000 0.447 38 I N 1.825 122.413 120.570 0.031 0.000 2.394 38 I HA -0.085 4.084 4.170 -0.000 0.000 0.251 38 I C 2.797 178.939 176.117 0.042 0.000 1.136 38 I CA 1.138 62.457 61.300 0.032 0.000 1.425 38 I CB -1.756 36.258 38.000 0.024 0.000 1.079 38 I HN 0.389 nan 8.210 nan 0.000 0.425 39 A N 0.995 123.839 122.820 0.039 0.000 1.883 39 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 39 A C 2.524 180.169 177.584 0.102 0.000 1.186 39 A CA 2.042 54.110 52.037 0.051 0.000 0.624 39 A CB -0.986 18.024 19.000 0.016 0.000 0.822 39 A HN 0.231 nan 8.150 nan 0.000 0.444 40 V N -0.189 119.782 119.914 0.095 0.000 2.233 40 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 40 V C 2.491 178.676 176.094 0.151 0.000 1.050 40 V CA 1.957 64.349 62.300 0.153 0.000 1.010 40 V CB -0.922 30.963 31.823 0.103 0.000 0.637 40 V HN 0.485 nan 8.190 nan 0.000 0.444 41 L N -0.121 121.153 121.223 0.084 0.000 2.021 41 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 41 L C 2.379 179.272 176.870 0.038 0.000 1.074 41 L CA 1.906 56.776 54.840 0.051 0.000 0.760 41 L CB -1.130 40.948 42.059 0.033 0.000 0.889 41 L HN 0.199 nan 8.230 nan 0.000 0.433 42 V N -1.135 118.811 119.914 0.054 0.000 2.283 42 V HA -0.290 3.830 4.120 -0.000 0.000 0.243 42 V C 2.256 178.369 176.094 0.032 0.000 1.039 42 V CA 1.618 63.939 62.300 0.036 0.000 1.016 42 V CB -0.860 30.988 31.823 0.041 0.000 0.650 42 V HN 0.427 nan 8.190 nan 0.000 0.449 43 F N 0.914 120.862 119.950 -0.005 0.000 2.063 43 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 43 F C 2.128 177.926 175.800 -0.004 0.000 1.109 43 F CA 2.277 60.273 58.000 -0.005 0.000 1.212 43 F CB -0.440 38.556 39.000 -0.007 0.000 0.973 43 F HN 0.119 nan 8.300 nan 0.000 0.480 44 L N 0.990 122.027 121.223 -0.310 0.000 2.012 44 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 44 L C 2.639 179.338 176.870 -0.286 0.000 1.073 44 L CA 2.107 56.721 54.840 -0.376 0.000 0.748 44 L CB -1.402 40.625 42.059 -0.053 0.000 0.891 44 L HN 0.301 nan 8.230 nan 0.000 0.431 45 A N -0.321 122.408 122.820 -0.152 0.000 1.859 45 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 45 A C 2.220 179.723 177.584 -0.136 0.000 1.209 45 A CA 2.447 54.419 52.037 -0.108 0.000 0.639 45 A CB -1.181 17.785 19.000 -0.056 0.000 0.835 45 A HN 0.488 nan 8.150 nan 0.000 0.450 46 L N -0.911 120.226 121.223 -0.143 0.000 1.955 46 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 46 L C 2.879 179.638 176.870 -0.184 0.000 1.072 46 L CA 1.333 56.096 54.840 -0.129 0.000 0.755 46 L CB -0.741 41.263 42.059 -0.091 0.000 0.888 46 L HN 0.432 nan 8.230 nan 0.000 0.432 47 A N -0.619 122.002 122.820 -0.330 0.000 2.292 47 A HA -0.175 4.145 4.320 -0.000 0.000 0.209 47 A C 0.660 178.077 177.584 -0.279 0.000 1.209 47 A CA 1.350 53.163 52.037 -0.373 0.000 0.746 47 A CB -0.857 17.667 19.000 -0.792 0.000 0.764 47 A HN 0.656 nan 8.150 nan 0.000 0.492 48 N N -1.318 117.253 118.700 -0.214 0.000 3.211 48 N HA 0.216 4.956 4.740 -0.000 0.000 0.183 48 N C -0.331 175.119 175.510 -0.100 0.000 1.447 48 N CA 0.690 53.656 53.050 -0.141 0.000 0.840 48 N CB 0.147 38.545 38.487 -0.148 0.000 1.611 48 N HN 0.321 nan 8.380 nan 0.000 0.610 49 S N 0.000 115.653 115.700 -0.078 0.000 2.498 49 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 49 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 49 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 49 S HN 0.000 nan 8.310 nan 0.000 0.517