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 1yk4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKLSCKICGY IYDEDEGDPD NGISPGTKFE DLPDDWVCPL CGAPKSEFER DATA SEQUENCE IE 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 A HA 0.000 4.305 4.320 -0.024 0.000 0.244 2 A C 0.000 177.565 177.584 -0.031 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 K N -1.675 118.705 120.400 -0.035 0.000 2.375 3 K HA 1.079 5.594 4.320 -0.045 -0.223 0.249 3 K C -1.323 175.269 176.600 -0.013 0.000 0.942 3 K CA -1.751 54.514 56.287 -0.036 0.000 0.806 3 K CB 3.480 35.946 32.500 -0.057 0.000 1.227 3 K HN 0.291 8.521 8.250 -0.033 0.000 0.430 4 L N 1.780 123.033 121.223 0.050 0.000 2.410 4 L HA 0.517 5.000 4.340 0.010 -0.137 0.270 4 L C -1.447 175.545 176.870 0.203 0.000 0.983 4 L CA -0.499 54.392 54.840 0.086 0.000 0.822 4 L CB 3.889 45.958 42.059 0.016 0.000 1.285 4 L HN 0.651 8.930 8.230 0.082 0.000 0.409 5 S N 1.084 116.832 115.700 0.080 0.000 2.537 5 S HA 0.320 4.917 4.470 0.017 -0.118 0.275 5 S C -0.268 174.206 174.600 -0.211 0.000 1.272 5 S CA -1.584 56.614 58.200 -0.004 0.000 1.050 5 S CB 0.809 63.982 63.200 -0.045 0.000 0.961 5 S HN 0.328 8.657 8.310 0.032 0.000 0.496 6 C N 6.610 125.659 119.300 -0.418 0.000 2.648 6 C HA -0.125 3.321 4.460 -1.691 0.000 0.415 6 C C 1.936 176.702 174.990 -0.374 0.000 1.366 6 C CA 0.370 58.866 59.018 -0.870 0.000 1.756 6 C CB -0.560 26.899 27.740 -0.469 0.000 2.549 6 C HN 0.241 8.384 8.230 -0.145 0.000 0.597 7 K N 9.391 129.597 120.400 -0.322 0.000 2.148 7 K HA -0.189 4.055 4.320 -0.126 0.000 0.204 7 K C 0.866 177.402 176.600 -0.106 0.000 1.050 7 K CA 2.547 58.743 56.287 -0.152 0.000 0.942 7 K CB 0.341 32.781 32.500 -0.099 0.000 0.724 7 K HN 0.511 8.516 8.250 -0.409 0.000 0.446 8 I N -7.375 113.129 120.570 -0.109 0.000 3.927 8 I HA 0.291 4.432 4.170 -0.047 0.000 0.332 8 I C -0.639 175.454 176.117 -0.040 0.000 1.485 8 I CA -1.125 60.140 61.300 -0.059 0.000 1.131 8 I CB 0.043 38.016 38.000 -0.044 0.000 1.092 8 I HN -0.423 7.669 8.210 -0.152 0.027 0.410 9 C N -1.939 117.340 119.300 -0.035 0.000 3.314 9 C HA 0.339 4.801 4.460 0.002 0.000 0.344 9 C C -0.196 174.811 174.990 0.028 0.000 1.461 9 C CA -1.347 57.675 59.018 0.007 0.000 1.249 9 C CB 2.405 30.162 27.740 0.028 0.000 1.632 9 C HN -0.633 7.560 8.230 -0.060 0.000 0.452 10 G N -1.742 107.095 108.800 0.061 0.000 2.920 10 G HA2 -0.126 3.854 3.960 0.033 0.000 0.208 10 G HA3 -0.126 3.870 3.960 0.059 0.000 0.208 10 G C -0.521 174.448 174.900 0.115 0.000 1.159 10 G CA -0.054 45.085 45.100 0.064 0.000 0.784 10 G HN 0.095 8.423 8.290 0.063 0.000 0.535 11 Y N 1.972 122.301 120.300 0.048 0.000 2.480 11 Y HA -0.201 4.422 4.550 0.120 0.000 0.338 11 Y C -1.776 174.221 175.900 0.162 0.000 1.220 11 Y CA 0.159 58.334 58.100 0.125 0.000 1.430 11 Y CB 1.288 39.865 38.460 0.194 0.000 1.311 11 Y HN -0.931 7.438 8.280 0.261 0.068 0.575 12 I N 6.170 126.378 120.570 -0.604 0.000 2.447 12 I HA 0.187 4.434 4.170 -0.137 -0.159 0.287 12 I C -1.440 174.249 176.117 -0.713 0.000 1.023 12 I CA -1.071 59.986 61.300 -0.405 0.000 1.083 12 I CB 2.173 40.047 38.000 -0.212 0.000 1.245 12 I HN 0.054 7.773 8.210 -0.819 0.000 0.434 13 Y N 9.482 129.636 120.300 -0.244 0.000 2.452 13 Y HA -0.017 4.486 4.550 -0.078 0.000 0.348 13 Y C -2.279 173.596 175.900 -0.042 0.000 0.985 13 Y CA -0.761 57.320 58.100 -0.031 0.000 1.214 13 Y CB 1.415 39.992 38.460 0.194 0.000 1.136 13 Y HN 0.485 8.932 8.280 0.278 0.000 0.523 14 D N 8.803 128.829 120.400 -0.622 0.000 2.280 14 D HA 0.269 4.856 4.640 -0.296 -0.125 0.236 14 D C 0.210 176.100 176.300 -0.684 0.000 1.082 14 D CA -2.356 51.371 54.000 -0.456 0.000 0.834 14 D CB 1.705 42.343 40.800 -0.269 0.000 1.100 14 D HN 0.263 8.258 8.370 -0.626 0.000 0.486 15 E N 6.306 126.259 120.200 -0.411 0.000 2.171 15 E HA -0.401 3.897 4.350 -0.272 -0.112 0.197 15 E C 1.673 178.167 176.600 -0.177 0.000 0.997 15 E CA 2.880 59.143 56.400 -0.227 0.000 0.810 15 E CB 0.130 29.833 29.700 0.005 0.000 0.738 15 E HN 0.253 8.469 8.360 -0.240 0.000 0.467 16 D N -2.496 117.811 120.400 -0.156 0.000 2.312 16 D HA -0.153 4.444 4.640 -0.071 0.000 0.211 16 D C 1.319 177.556 176.300 -0.105 0.000 0.964 16 D CA 2.645 56.585 54.000 -0.100 0.000 0.877 16 D CB -0.103 40.652 40.800 -0.074 0.000 0.924 16 D HN -0.360 8.170 8.370 -0.163 -0.258 0.515 17 E N -2.721 117.377 120.200 -0.169 0.000 2.216 17 E HA 0.060 4.370 4.350 -0.068 0.000 0.192 17 E C 0.912 177.461 176.600 -0.084 0.000 0.973 17 E CA -0.028 56.300 56.400 -0.119 0.000 0.851 17 E CB 1.041 30.666 29.700 -0.126 0.000 0.804 17 E HN -0.433 7.619 8.360 -0.248 0.159 0.477 18 G N -0.621 108.076 108.800 -0.172 0.000 2.601 18 G HA2 -0.423 3.613 3.960 0.126 0.000 0.261 18 G HA3 -0.423 3.716 3.960 0.081 -0.129 0.261 18 G C -2.047 172.981 174.900 0.213 0.000 1.289 18 G CA 0.027 45.151 45.100 0.040 0.000 0.920 18 G HN -0.380 7.716 8.290 -0.324 0.000 0.571 19 D N -0.331 120.266 120.400 0.328 0.000 2.656 19 D HA 0.548 5.411 4.640 0.372 0.000 0.303 19 D C -1.207 175.235 176.300 0.237 0.000 1.199 19 D CA -2.555 51.677 54.000 0.386 0.000 0.797 19 D CB -0.091 41.089 40.800 0.634 0.000 1.170 19 D HN -0.444 8.089 8.370 0.272 0.000 0.509 20 P HA -0.041 4.560 4.420 0.104 -0.119 0.219 20 P C 1.174 178.530 177.300 0.094 0.000 1.150 20 P CA 1.384 64.549 63.100 0.109 0.000 0.814 20 P CB 0.437 32.184 31.700 0.078 0.000 0.787 21 D N -2.813 117.644 120.400 0.095 0.000 2.263 21 D HA -0.147 4.526 4.640 0.055 0.000 0.208 21 D C 0.462 176.798 176.300 0.060 0.000 0.971 21 D CA 2.069 56.109 54.000 0.066 0.000 0.867 21 D CB -0.205 40.629 40.800 0.057 0.000 0.929 21 D HN 0.497 8.912 8.370 0.112 0.022 0.492 22 N N -3.635 115.117 118.700 0.086 0.000 2.238 22 N HA 0.133 4.900 4.740 0.044 0.000 0.222 22 N C -0.117 175.452 175.510 0.098 0.000 1.133 22 N CA -0.376 52.720 53.050 0.075 0.000 0.854 22 N CB 1.009 39.535 38.487 0.065 0.000 1.041 22 N HN -0.702 7.710 8.380 0.117 0.039 0.510 23 G N -0.473 108.383 108.800 0.093 0.000 2.131 23 G HA2 -0.256 3.741 3.960 0.062 0.000 0.223 23 G HA3 -0.256 3.743 3.960 0.066 0.000 0.223 23 G C -0.513 174.439 174.900 0.087 0.000 0.990 23 G CA 0.209 45.355 45.100 0.077 0.000 0.671 23 G HN -0.332 7.831 8.290 0.092 0.182 0.521 24 I N 1.002 121.645 120.570 0.121 0.000 2.354 24 I HA 0.204 4.413 4.170 0.065 0.000 0.286 24 I C -0.808 175.367 176.117 0.096 0.000 1.007 24 I CA -2.256 59.106 61.300 0.104 0.000 1.167 24 I CB -0.379 37.703 38.000 0.138 0.000 1.320 24 I HN -0.424 7.874 8.210 0.147 0.000 0.458 25 S N 8.192 123.927 115.700 0.058 0.000 2.579 25 S HA 0.099 4.599 4.470 0.049 0.000 0.275 25 S C -1.759 172.869 174.600 0.045 0.000 1.345 25 S CA -1.801 56.427 58.200 0.046 0.000 1.031 25 S CB 0.564 63.781 63.200 0.027 0.000 0.892 25 S HN 0.449 8.785 8.310 0.044 0.000 0.529 26 P HA -0.340 4.170 4.420 -0.006 -0.093 0.265 26 P C -0.014 177.287 177.300 0.002 0.000 1.187 26 P CA 1.211 64.314 63.100 0.005 0.000 0.766 26 P CB 0.091 31.790 31.700 -0.001 0.000 0.820 27 G N 2.508 111.301 108.800 -0.012 0.000 2.175 27 G HA2 -0.406 3.578 3.960 -0.015 0.000 0.244 27 G HA3 -0.406 3.551 3.960 -0.004 0.000 0.244 27 G C -0.319 174.589 174.900 0.014 0.000 0.982 27 G CA 0.028 45.124 45.100 -0.006 0.000 0.641 27 G HN 0.321 8.591 8.290 -0.033 0.000 0.527 28 T N 5.462 120.039 114.554 0.038 0.000 2.769 28 T HA -0.127 4.230 4.350 0.012 0.000 0.293 28 T C 0.011 174.766 174.700 0.092 0.000 0.931 28 T CA 1.885 64.011 62.100 0.043 0.000 1.139 28 T CB 0.085 68.972 68.868 0.032 0.000 0.881 28 T HN -0.628 7.574 8.240 0.043 0.064 0.532 29 K N 7.862 128.287 120.400 0.042 0.000 2.319 29 K HA -0.170 4.330 4.320 0.130 -0.102 0.265 29 K C 0.900 177.525 176.600 0.040 0.000 1.000 29 K CA 0.391 56.725 56.287 0.077 0.000 0.943 29 K CB 0.311 32.835 32.500 0.039 0.000 0.950 29 K HN 0.583 8.840 8.250 0.012 0.000 0.485 30 F N 4.634 124.551 119.950 -0.055 0.000 2.120 30 F HA -0.395 3.833 4.527 -0.498 0.000 0.300 30 F C 1.388 177.047 175.800 -0.235 0.000 1.095 30 F CA 4.062 61.912 58.000 -0.250 0.000 1.249 30 F CB 0.499 39.413 39.000 -0.144 0.000 0.995 30 F HN 0.527 9.371 8.300 0.301 -0.363 0.480 31 E N -3.196 116.969 120.200 -0.059 0.000 2.267 31 E HA -0.323 3.922 4.350 -0.175 0.000 0.197 31 E C 0.080 176.557 176.600 -0.206 0.000 0.998 31 E CA 2.072 58.395 56.400 -0.130 0.000 0.830 31 E CB -0.785 28.908 29.700 -0.011 0.000 0.751 31 E HN 0.377 8.785 8.360 0.094 0.009 0.491 32 D N -2.024 118.255 120.400 -0.202 0.000 2.349 32 D HA 0.037 4.585 4.640 -0.154 0.000 0.214 32 D C 0.023 176.162 176.300 -0.269 0.000 1.063 32 D CA 0.144 54.034 54.000 -0.182 0.000 0.847 32 D CB 0.525 41.259 40.800 -0.110 0.000 0.933 32 D HN -0.475 7.626 8.370 -0.176 0.162 0.513 33 L N 1.439 122.384 121.223 -0.463 0.000 2.490 33 L HA 0.001 4.045 4.340 -0.493 0.000 0.274 33 L C -1.614 175.051 176.870 -0.341 0.000 1.201 33 L CA -0.844 53.654 54.840 -0.571 0.000 0.869 33 L CB -0.667 40.731 42.059 -1.101 0.000 1.123 33 L HN -0.805 6.988 8.230 -0.540 0.113 0.484 34 P HA -0.086 4.284 4.420 -0.083 0.000 0.266 34 P C -0.212 177.052 177.300 -0.060 0.000 1.186 34 P CA 0.247 63.302 63.100 -0.074 0.000 0.767 34 P CB 0.594 32.300 31.700 0.010 0.000 0.820 35 D N 0.533 120.901 120.400 -0.053 0.000 2.149 35 D HA -0.325 4.270 4.640 -0.074 0.000 0.198 35 D C 0.639 176.941 176.300 0.003 0.000 0.990 35 D CA 3.192 57.166 54.000 -0.042 0.000 0.839 35 D CB -0.249 40.533 40.800 -0.029 0.000 0.948 35 D HN 0.399 8.739 8.370 -0.050 0.000 0.460 36 D N -4.279 116.133 120.400 0.019 0.000 2.328 36 D HA -0.028 4.622 4.640 0.017 0.000 0.221 36 D C -0.546 175.775 176.300 0.035 0.000 1.072 36 D CA -0.628 53.385 54.000 0.021 0.000 0.850 36 D CB -0.593 40.208 40.800 0.003 0.000 0.922 36 D HN -0.106 8.217 8.370 0.014 0.055 0.516 37 W N 2.579 123.806 121.300 -0.123 0.000 2.223 37 W HA -0.296 4.294 4.660 -0.118 0.000 0.334 37 W C -1.768 174.678 176.519 -0.121 0.000 1.334 37 W CA 2.245 59.501 57.345 -0.148 0.000 1.246 37 W CB 0.444 29.762 29.460 -0.236 0.000 1.184 37 W HN -0.213 7.805 8.180 0.169 0.263 0.563 38 V N 0.405 119.764 119.914 -0.926 0.000 3.102 38 V HA 0.379 4.317 4.120 -0.481 -0.107 0.312 38 V C -1.642 173.610 176.094 -1.403 0.000 1.135 38 V CA -3.429 58.389 62.300 -0.803 0.000 1.022 38 V CB 3.266 34.870 31.823 -0.365 0.000 1.056 38 V HN -0.296 7.191 8.190 -1.172 0.000 0.436 39 C N 2.975 121.897 119.300 -0.629 0.000 2.538 39 C HA 0.032 4.258 4.460 -0.391 0.000 0.408 39 C C 0.741 175.415 174.990 -0.527 0.000 1.421 39 C CA -1.044 57.745 59.018 -0.381 0.000 1.642 39 C CB -0.064 27.732 27.740 0.093 0.000 2.553 39 C HN 0.312 8.400 8.230 -0.237 0.000 0.604 40 P HA 0.033 4.214 4.420 -0.398 0.000 0.241 40 P C -0.945 176.180 177.300 -0.292 0.000 1.191 40 P CA 1.568 64.401 63.100 -0.444 0.000 0.771 40 P CB -0.133 31.346 31.700 -0.368 0.000 0.929 41 L N -3.230 117.829 121.223 -0.273 0.000 2.286 41 L HA 0.146 4.426 4.340 -0.100 0.000 0.203 41 L C 0.870 177.689 176.870 -0.086 0.000 1.068 41 L CA 1.181 55.949 54.840 -0.121 0.000 0.811 41 L CB 0.667 42.705 42.059 -0.035 0.000 0.989 41 L HN -0.195 7.771 8.230 -0.357 0.049 0.467 42 C N -5.737 113.511 119.300 -0.086 0.000 3.491 42 C HA 0.467 4.896 4.460 -0.052 0.000 0.298 42 C C 1.160 176.109 174.990 -0.069 0.000 1.424 42 C CA -1.794 57.189 59.018 -0.057 0.000 1.772 42 C CB 2.410 30.132 27.740 -0.030 0.000 2.447 42 C HN -0.370 7.797 8.230 -0.105 0.000 0.670 43 G N 2.278 111.011 108.800 -0.111 0.000 2.162 43 G HA2 -0.405 3.508 3.960 -0.175 0.000 0.260 43 G HA3 -0.405 3.497 3.960 -0.095 0.000 0.260 43 G C -0.346 174.515 174.900 -0.065 0.000 0.976 43 G CA 0.501 45.531 45.100 -0.117 0.000 0.655 43 G HN -0.187 8.015 8.290 -0.148 0.000 0.533 44 A N 1.394 124.209 122.820 -0.008 0.000 2.445 44 A HA 0.129 4.472 4.320 0.038 0.000 0.242 44 A C -2.166 175.512 177.584 0.158 0.000 1.075 44 A CA -1.222 50.854 52.037 0.064 0.000 0.777 44 A CB -0.140 18.891 19.000 0.053 0.000 1.013 44 A HN -0.684 7.403 8.150 -0.013 0.055 0.493 45 P HA 0.258 4.756 4.420 0.130 0.000 0.277 45 P C 1.226 178.770 177.300 0.407 0.000 1.271 45 P CA -1.070 62.148 63.100 0.196 0.000 0.795 45 P CB 1.345 33.119 31.700 0.123 0.000 1.101 46 K N -0.107 120.502 120.400 0.348 0.000 2.152 46 K HA -0.400 4.269 4.320 0.581 0.000 0.206 46 K C 2.078 178.993 176.600 0.526 0.000 1.048 46 K CA 4.207 60.758 56.287 0.440 0.000 0.933 46 K CB -0.597 31.957 32.500 0.089 0.000 0.721 46 K HN 0.472 8.865 8.250 0.238 0.000 0.447 47 S N -4.512 111.382 115.700 0.322 0.000 2.500 47 S HA -0.173 4.449 4.470 0.254 0.000 0.239 47 S C 0.630 175.373 174.600 0.238 0.000 0.989 47 S CA 1.979 60.328 58.200 0.249 0.000 0.951 47 S CB -0.944 62.347 63.200 0.152 0.000 0.759 47 S HN 0.113 8.553 8.310 0.254 0.022 0.523 48 E N -0.182 120.192 120.200 0.290 0.000 2.451 48 E HA 0.234 4.642 4.350 0.096 0.000 0.194 48 E C -1.931 174.702 176.600 0.055 0.000 1.027 48 E CA -0.677 55.811 56.400 0.147 0.000 0.914 48 E CB 0.244 29.988 29.700 0.073 0.000 1.054 48 E HN -0.433 7.985 8.360 0.383 0.172 0.461 49 F N -0.458 119.591 119.950 0.166 0.000 2.458 49 F HA 0.493 5.280 4.527 0.107 -0.195 0.330 49 F C 0.007 175.787 175.800 -0.034 0.000 1.082 49 F CA -0.938 57.121 58.000 0.100 0.000 0.995 49 F CB 2.951 42.047 39.000 0.160 0.000 1.170 49 F HN -0.635 7.940 8.300 0.575 0.070 0.478 50 E N 1.147 121.371 120.200 0.040 0.000 2.292 50 E HA 0.349 4.674 4.350 -0.042 0.000 0.272 50 E C -1.931 174.637 176.600 -0.054 0.000 0.881 50 E CA -2.315 54.069 56.400 -0.026 0.000 0.754 50 E CB 3.579 33.267 29.700 -0.020 0.000 1.201 50 E HN 0.397 8.772 8.360 0.026 0.000 0.425 51 R N 4.948 125.393 120.500 -0.091 0.000 2.623 51 R HA -0.079 4.353 4.340 -0.086 -0.144 0.271 51 R C -0.192 176.083 176.300 -0.042 0.000 1.043 51 R CA 1.143 57.195 56.100 -0.079 0.000 1.083 51 R CB 0.606 30.847 30.300 -0.099 0.000 0.974 51 R HN 0.415 8.624 8.270 -0.102 0.000 0.436 52 I N 1.160 121.709 120.570 -0.035 0.000 3.002 52 I HA 0.438 4.593 4.170 -0.026 0.000 0.310 52 I C -1.536 174.565 176.117 -0.027 0.000 1.087 52 I CA -2.211 59.072 61.300 -0.028 0.000 1.017 52 I CB 4.261 42.246 38.000 -0.026 0.000 1.226 52 I HN 0.262 8.450 8.210 -0.037 0.000 0.443 53 E N 0.000 120.186 120.200 -0.024 0.000 2.725 53 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 53 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 53 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 53 E HN 0.000 8.347 8.360 -0.022 0.000 0.440