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 3i9c_1_6 DATA FIRST_RESID 6 DATA SEQUENCE RIKLLLECTE CKRRNYATEK NKRNTPNKLE LRKYCPWCRK HTVHREVK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.296 176.300 -0.006 0.000 0.893 6 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 6 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 7 I N 4.457 125.023 120.570 -0.006 0.000 3.363 7 I HA -0.192 3.978 4.170 -0.000 0.000 0.329 7 I C -0.967 175.146 176.117 -0.007 0.000 1.086 7 I CA 1.885 63.181 61.300 -0.007 0.000 1.939 7 I CB 0.250 38.246 38.000 -0.006 0.000 1.112 7 I HN 0.471 nan 8.210 nan 0.000 0.415 8 K N 8.022 128.417 120.400 -0.008 0.000 2.582 8 K HA 0.197 4.517 4.320 -0.000 0.000 0.259 8 K C -1.431 175.163 176.600 -0.010 0.000 0.973 8 K CA -0.987 55.295 56.287 -0.008 0.000 0.880 8 K CB 0.809 33.305 32.500 -0.008 0.000 1.310 8 K HN 0.536 nan 8.250 nan 0.000 0.443 9 L N 5.441 126.659 121.223 -0.009 0.000 2.490 9 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 9 L C 0.054 176.916 176.870 -0.014 0.000 1.201 9 L CA 0.279 55.112 54.840 -0.011 0.000 0.869 9 L CB 0.047 42.101 42.059 -0.009 0.000 1.123 9 L HN 0.896 nan 8.230 nan 0.000 0.484 10 L N 3.062 124.274 121.223 -0.018 0.000 2.532 10 L HA 0.683 5.023 4.340 -0.000 0.000 0.245 10 L C -1.337 175.517 176.870 -0.027 0.000 1.319 10 L CA -1.185 53.642 54.840 -0.023 0.000 1.365 10 L CB 1.166 43.210 42.059 -0.026 0.000 1.736 10 L HN 0.367 nan 8.230 nan 0.000 0.517 11 L N 1.619 122.821 121.223 -0.035 0.000 1.807 11 L HA -0.040 4.300 4.340 -0.000 0.000 0.541 11 L C -0.060 176.782 176.870 -0.045 0.000 1.001 11 L CA 0.332 55.147 54.840 -0.041 0.000 1.192 11 L CB -1.121 40.918 42.059 -0.033 0.000 1.929 11 L HN 1.099 nan 8.230 nan 0.000 1.031 12 E N 2.875 123.038 120.200 -0.061 0.000 2.494 12 E HA 0.108 4.458 4.350 -0.000 0.000 0.262 12 E C 0.510 177.082 176.600 -0.048 0.000 1.294 12 E CA 0.231 56.589 56.400 -0.069 0.000 1.062 12 E CB 0.261 29.901 29.700 -0.101 0.000 0.982 12 E HN 0.555 nan 8.360 nan 0.000 0.495 13 C N -1.045 118.232 119.300 -0.038 0.000 2.536 13 C HA 0.657 5.117 4.460 -0.000 0.000 0.385 13 C C 1.283 176.271 174.990 -0.005 0.000 2.253 13 C CA 0.256 59.273 59.018 -0.001 0.000 1.823 13 C CB 0.955 28.721 27.740 0.044 0.000 2.000 13 C HN 0.952 nan 8.230 nan 0.000 0.444 14 T N -2.372 112.181 114.554 -0.002 0.000 2.213 14 T HA 0.393 4.743 4.350 -0.000 0.000 0.184 14 T C 0.014 174.589 174.700 -0.209 0.000 0.716 14 T CA 0.559 62.618 62.100 -0.070 0.000 1.296 14 T CB 0.680 69.507 68.868 -0.069 0.000 2.422 14 T HN 0.884 nan 8.240 nan 0.000 0.446 15 E N -1.533 118.508 120.200 -0.264 0.000 3.284 15 E HA 0.267 4.617 4.350 -0.000 0.000 0.250 15 E C -1.674 174.800 176.600 -0.210 0.000 1.167 15 E CA 0.027 56.153 56.400 -0.456 0.000 1.689 15 E CB 0.730 30.171 29.700 -0.432 0.000 2.504 15 E HN 0.622 nan 8.360 nan 0.000 1.028 16 C N 2.011 121.226 119.300 -0.142 0.000 3.135 16 C HA 0.307 4.767 4.460 -0.000 0.000 0.395 16 C C -1.675 173.286 174.990 -0.048 0.000 1.068 16 C CA -0.143 58.835 59.018 -0.065 0.000 1.310 16 C CB -0.379 27.343 27.740 -0.029 0.000 1.683 16 C HN 0.685 nan 8.230 nan 0.000 0.512 17 K N 3.967 124.339 120.400 -0.047 0.000 5.294 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.344 17 K C 0.492 177.057 176.600 -0.057 0.000 0.909 17 K CA 0.720 56.985 56.287 -0.037 0.000 1.081 17 K CB -0.280 32.215 32.500 -0.008 0.000 1.814 17 K HN 0.794 nan 8.250 nan 0.000 0.407 18 R N 0.065 120.501 120.500 -0.106 0.000 2.564 18 R HA -0.059 4.281 4.340 -0.000 0.000 0.048 18 R C -0.918 175.254 176.300 -0.213 0.000 0.499 18 R CA 0.154 56.140 56.100 -0.190 0.000 0.813 18 R CB -0.365 29.769 30.300 -0.278 0.000 0.821 18 R HN 0.593 nan 8.270 nan 0.000 0.592 19 R N 1.223 121.635 120.500 -0.145 0.000 3.841 19 R HA -0.206 4.134 4.340 -0.000 0.000 0.164 19 R C 0.756 176.981 176.300 -0.124 0.000 0.560 19 R CA 1.702 57.730 56.100 -0.121 0.000 0.881 19 R CB -0.334 29.915 30.300 -0.085 0.000 1.050 19 R HN 0.571 nan 8.270 nan 0.000 0.289 20 N N 0.896 119.532 118.700 -0.107 0.000 2.600 20 N HA -0.092 4.648 4.740 -0.000 0.000 0.385 20 N C -0.693 174.800 175.510 -0.028 0.000 0.742 20 N CA -0.607 52.398 53.050 -0.075 0.000 1.905 20 N CB -0.101 38.330 38.487 -0.094 0.000 0.746 20 N HN 0.281 nan 8.380 nan 0.000 1.906 21 Y N 1.600 121.825 120.300 -0.124 0.000 2.914 21 Y HA 0.205 4.755 4.550 -0.000 0.000 0.348 21 Y C 0.917 176.805 175.900 -0.019 0.000 1.278 21 Y CA 2.000 60.067 58.100 -0.055 0.000 1.491 21 Y CB 0.467 38.922 38.460 -0.010 0.000 1.334 21 Y HN 0.619 nan 8.280 nan 0.000 0.650 22 A N 0.760 123.547 122.820 -0.054 0.000 3.643 22 A HA 0.339 4.659 4.320 -0.000 0.000 0.083 22 A C 0.418 177.889 177.584 -0.188 0.000 1.301 22 A CA 0.448 52.432 52.037 -0.088 0.000 1.285 22 A CB -0.554 18.407 19.000 -0.065 0.000 1.070 22 A HN 1.042 nan 8.150 nan 0.000 0.497 23 T N -1.889 112.565 114.554 -0.167 0.000 4.042 23 T HA 0.381 4.731 4.350 -0.000 0.000 0.330 23 T C -0.043 174.593 174.700 -0.107 0.000 0.813 23 T CA 2.015 64.029 62.100 -0.144 0.000 1.275 23 T CB -1.444 67.346 68.868 -0.130 0.000 0.900 23 T HN 2.951 nan 8.240 nan 0.000 0.480 24 E N 1.040 121.176 120.200 -0.106 0.000 9.153 24 E HA 0.057 4.407 4.350 -0.000 0.000 0.506 24 E C -0.781 175.790 176.600 -0.049 0.000 1.430 24 E CA 1.270 57.627 56.400 -0.072 0.000 2.509 24 E CB -1.120 28.544 29.700 -0.059 0.000 1.030 24 E HN 0.859 nan 8.360 nan 0.000 0.286 25 K N 0.838 121.218 120.400 -0.032 0.000 1.998 25 K HA 0.215 4.535 4.320 -0.000 0.000 0.363 25 K C -1.430 175.164 176.600 -0.011 0.000 1.836 25 K CA 0.528 56.803 56.287 -0.020 0.000 1.028 25 K CB -0.814 31.677 32.500 -0.015 0.000 1.377 25 K HN 0.592 nan 8.250 nan 0.000 0.425 26 N N 2.462 121.156 118.700 -0.010 0.000 2.646 26 N HA -0.004 4.736 4.740 -0.000 0.000 0.214 26 N C 0.184 175.691 175.510 -0.004 0.000 1.042 26 N CA 1.553 54.600 53.050 -0.005 0.000 0.925 26 N CB 0.213 38.697 38.487 -0.005 0.000 1.383 26 N HN 0.592 nan 8.380 nan 0.000 0.439 27 K N -0.354 120.042 120.400 -0.006 0.000 3.065 27 K HA -0.260 4.060 4.320 -0.000 0.000 0.290 27 K C 0.472 177.070 176.600 -0.003 0.000 1.093 27 K CA 1.291 57.575 56.287 -0.006 0.000 0.884 27 K CB -0.856 31.641 32.500 -0.006 0.000 1.254 27 K HN 0.121 nan 8.250 nan 0.000 0.421 28 R N 0.962 121.461 120.500 -0.001 0.000 2.803 28 R HA 0.178 4.518 4.340 -0.000 0.000 0.276 28 R C -0.359 175.941 176.300 0.001 0.000 0.978 28 R CA -0.440 55.660 56.100 0.000 0.000 0.939 28 R CB 1.116 31.417 30.300 0.001 0.000 1.179 28 R HN 0.292 nan 8.270 nan 0.000 0.472 29 N N -0.130 118.570 118.700 0.001 0.000 2.535 29 N HA -0.045 4.695 4.740 -0.000 0.000 0.203 29 N C -0.317 175.195 175.510 0.003 0.000 1.301 29 N CA 0.178 53.229 53.050 0.001 0.000 0.859 29 N CB 0.274 38.762 38.487 0.001 0.000 1.055 29 N HN 0.474 nan 8.380 nan 0.000 0.457 30 T N -1.534 113.022 114.554 0.004 0.000 4.325 30 T HA 0.147 4.497 4.350 -0.000 0.000 0.338 30 T C -2.366 172.338 174.700 0.007 0.000 0.768 30 T CA -0.948 61.155 62.100 0.006 0.000 0.932 30 T CB 0.101 68.972 68.868 0.005 0.000 1.207 30 T HN -0.158 nan 8.240 nan 0.000 0.457 31 P HA -0.200 nan 4.420 nan 0.000 0.251 31 P C 0.866 178.171 177.300 0.008 0.000 0.832 31 P CA 2.167 65.273 63.100 0.010 0.000 1.108 31 P CB -0.132 31.574 31.700 0.010 0.000 0.773 32 N N -5.534 113.170 118.700 0.006 0.000 2.997 32 N HA -0.118 4.622 4.740 -0.000 0.000 0.214 32 N C -0.558 174.955 175.510 0.006 0.000 0.904 32 N CA 1.251 54.304 53.050 0.005 0.000 1.021 32 N CB -0.712 37.777 38.487 0.004 0.000 1.040 32 N HN 0.107 nan 8.380 nan 0.000 0.573 33 K N 0.936 121.341 120.400 0.008 0.000 2.375 33 K HA 0.441 4.761 4.320 -0.000 0.000 0.249 33 K C -0.425 176.182 176.600 0.012 0.000 0.942 33 K CA -0.914 55.379 56.287 0.010 0.000 0.806 33 K CB 1.144 33.651 32.500 0.012 0.000 1.227 33 K HN 0.256 nan 8.250 nan 0.000 0.430 34 L N 2.315 123.546 121.223 0.012 0.000 2.827 34 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 34 L C 0.988 177.872 176.870 0.024 0.000 1.122 34 L CA -0.146 54.703 54.840 0.015 0.000 1.044 34 L CB -0.035 42.032 42.059 0.013 0.000 1.402 34 L HN 0.534 nan 8.230 nan 0.000 0.467 35 E N 3.710 123.925 120.200 0.025 0.000 2.813 35 E HA -0.360 3.990 4.350 -0.000 0.000 0.233 35 E C 1.601 178.231 176.600 0.050 0.000 0.922 35 E CA 2.655 59.077 56.400 0.036 0.000 1.351 35 E CB -0.448 29.275 29.700 0.038 0.000 1.349 35 E HN 0.967 nan 8.360 nan 0.000 0.485 36 L N -3.080 118.182 121.223 0.065 0.000 4.610 36 L HA -0.267 4.072 4.340 -0.000 0.000 0.397 36 L C 0.669 177.601 176.870 0.103 0.000 0.806 36 L CA 0.690 55.577 54.840 0.079 0.000 2.169 36 L CB -0.976 41.118 42.059 0.058 0.000 1.402 36 L HN 0.118 nan 8.230 nan 0.000 0.603 37 R N 3.037 123.601 120.500 0.106 0.000 2.502 37 R HA 0.072 4.412 4.340 -0.000 0.000 0.292 37 R C 0.602 177.008 176.300 0.177 0.000 0.998 37 R CA 0.461 56.637 56.100 0.127 0.000 1.056 37 R CB 0.515 30.899 30.300 0.141 0.000 0.939 37 R HN 0.189 nan 8.270 nan 0.000 0.411 38 K N 2.981 123.461 120.400 0.134 0.000 2.270 38 K HA 0.121 4.441 4.320 -0.000 0.000 0.276 38 K C -0.860 175.756 176.600 0.027 0.000 1.023 38 K CA -0.149 56.216 56.287 0.130 0.000 0.955 38 K CB 0.883 33.449 32.500 0.109 0.000 0.975 38 K HN 0.366 nan 8.250 nan 0.000 0.471 39 Y N -0.314 119.818 120.300 -0.281 0.000 3.068 39 Y HA 0.282 4.832 4.550 -0.000 0.000 0.302 39 Y C 0.734 176.376 175.900 -0.429 0.000 1.610 39 Y CA -0.608 57.217 58.100 -0.457 0.000 1.078 39 Y CB 1.492 39.515 38.460 -0.728 0.000 1.418 39 Y HN 0.912 nan 8.280 nan 0.000 0.525 40 C N -2.830 116.336 119.300 -0.222 0.000 4.491 40 C HA 0.411 4.871 4.460 -0.000 0.000 0.458 40 C C -2.168 172.854 174.990 0.053 0.000 1.644 40 C CA -0.406 58.478 59.018 -0.224 0.000 2.151 40 C CB -0.613 26.627 27.740 -0.832 0.000 3.250 40 C HN 0.502 nan 8.230 nan 0.000 0.648 41 P HA 0.003 nan 4.420 nan 0.000 0.269 41 P C 0.429 177.859 177.300 0.217 0.000 1.200 41 P CA 1.601 64.774 63.100 0.122 0.000 0.779 41 P CB 0.435 32.220 31.700 0.142 0.000 0.841 42 W N 0.008 121.186 121.300 -0.203 0.000 3.487 42 W HA -0.170 4.490 4.660 -0.000 0.000 0.323 42 W C -1.786 174.667 176.519 -0.111 0.000 0.162 42 W CA 0.569 57.789 57.345 -0.209 0.000 0.919 42 W CB -1.377 28.022 29.460 -0.101 0.000 0.920 42 W HN 0.853 nan 8.180 nan 0.000 0.494 43 C N 1.873 120.655 119.300 -0.862 0.000 3.089 43 C HA 0.675 5.135 4.460 -0.000 0.000 0.383 43 C C -0.193 174.308 174.990 -0.816 0.000 1.087 43 C CA 0.012 58.492 59.018 -0.896 0.000 1.319 43 C CB 0.051 27.164 27.740 -1.044 0.000 1.684 43 C HN 1.205 nan 8.230 nan 0.000 0.490 44 R N 2.655 122.967 120.500 -0.313 0.000 2.487 44 R HA 0.082 4.422 4.340 -0.000 0.000 0.250 44 R C -0.348 175.957 176.300 0.008 0.000 0.607 44 R CA 0.459 56.483 56.100 -0.127 0.000 0.858 44 R CB -1.646 28.609 30.300 -0.074 0.000 1.378 44 R HN 2.102 nan 8.270 nan 0.000 0.573 45 K N -1.024 119.396 120.400 0.033 0.000 5.947 45 K HA -0.151 4.169 4.320 -0.000 0.000 0.907 45 K C -1.436 175.320 176.600 0.260 0.000 1.859 45 K CA 0.037 56.400 56.287 0.127 0.000 1.248 45 K CB -1.266 31.289 32.500 0.090 0.000 2.305 45 K HN 0.148 nan 8.250 nan 0.000 0.289 46 H N -0.139 118.975 119.070 0.074 0.000 2.490 46 H HA 0.723 5.279 4.556 -0.000 0.000 0.354 46 H C -0.197 175.236 175.328 0.175 0.000 1.365 46 H CA 0.862 56.977 56.048 0.112 0.000 1.413 46 H CB 1.616 31.415 29.762 0.061 0.000 1.631 46 H HN 0.682 nan 8.280 nan 0.000 0.607 47 T N -1.066 113.698 114.554 0.350 0.000 2.718 47 T HA 0.124 4.474 4.350 -0.000 0.000 0.306 47 T C 0.652 175.594 174.700 0.404 0.000 1.485 47 T CA -0.213 62.090 62.100 0.339 0.000 0.997 47 T CB 1.085 70.135 68.868 0.302 0.000 1.504 47 T HN 0.337 nan 8.240 nan 0.000 0.497 48 V N 0.175 120.263 119.914 0.291 0.000 2.273 48 V HA 0.133 4.253 4.120 -0.000 0.000 0.242 48 V C 0.053 176.369 176.094 0.369 0.000 1.035 48 V CA 1.877 64.327 62.300 0.250 0.000 1.013 48 V CB -1.131 30.766 31.823 0.124 0.000 0.652 48 V HN 1.044 nan 8.190 nan 0.000 0.452 49 H N 1.093 120.208 119.070 0.075 0.000 4.358 49 H HA -0.041 4.514 4.556 -0.000 0.000 0.268 49 H C -0.076 175.277 175.328 0.041 0.000 0.606 49 H CA 1.039 57.121 56.048 0.057 0.000 0.739 49 H CB -0.453 29.355 29.762 0.076 0.000 1.122 49 H HN 0.813 nan 8.280 nan 0.000 0.308 50 R N 1.912 122.476 120.500 0.108 0.000 2.725 50 R HA 0.353 4.693 4.340 -0.000 0.000 0.276 50 R C -0.945 175.374 176.300 0.031 0.000 1.189 50 R CA -0.868 55.271 56.100 0.065 0.000 1.083 50 R CB 1.297 31.625 30.300 0.047 0.000 1.262 50 R HN 0.683 nan 8.270 nan 0.000 0.415 51 E N 2.075 122.290 120.200 0.025 0.000 3.326 51 E HA -0.117 4.233 4.350 -0.000 0.000 0.285 51 E C -1.002 175.596 176.600 -0.003 0.000 0.864 51 E CA 0.752 57.156 56.400 0.005 0.000 0.984 51 E CB 0.646 30.349 29.700 0.005 0.000 0.952 51 E HN 0.426 nan 8.360 nan 0.000 0.525 52 V N 3.639 123.545 119.914 -0.013 0.000 3.189 52 V HA 0.285 4.405 4.120 -0.000 0.000 0.312 52 V C -0.488 175.592 176.094 -0.023 0.000 1.452 52 V CA -0.277 62.012 62.300 -0.018 0.000 1.006 52 V CB 1.501 33.309 31.823 -0.025 0.000 1.083 52 V HN 0.975 nan 8.190 nan 0.000 0.481 53 K N 0.000 120.384 120.400 -0.026 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 53 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543