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 2k29_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSINLRIDD ELKARSYAAL EKMGVTPSEA LRLMLEYIAD NERLPFKQTL 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 G N 0.226 109.025 108.800 -0.000 0.000 2.680 2 G HA2 0.351 4.312 3.960 0.002 0.000 0.290 2 G HA3 0.351 4.311 3.960 -0.000 0.000 0.290 2 G C -1.966 172.936 174.900 0.002 0.000 1.355 2 G CA -0.262 44.839 45.100 0.001 0.000 0.903 2 G HN 0.352 8.641 8.290 -0.001 0.000 0.474 3 S N -1.186 114.517 115.700 0.004 0.000 2.501 3 S HA 0.399 4.874 4.470 0.008 0.000 0.301 3 S C -0.889 173.715 174.600 0.007 0.000 1.096 3 S CA -0.570 57.634 58.200 0.007 0.000 1.063 3 S CB 0.947 64.153 63.200 0.010 0.000 1.042 3 S HN -0.045 8.267 8.310 0.003 0.000 0.494 4 I N -0.192 120.383 120.570 0.009 0.000 2.892 4 I HA 0.279 4.452 4.170 0.006 0.000 0.306 4 I C -1.138 174.988 176.117 0.014 0.000 1.078 4 I CA -1.186 60.120 61.300 0.009 0.000 1.032 4 I CB 2.118 40.121 38.000 0.005 0.000 1.229 4 I HN -0.119 8.098 8.210 0.012 0.000 0.435 5 N N 3.377 122.085 118.700 0.013 0.000 2.408 5 N HA 0.289 5.042 4.740 0.021 0.000 0.280 5 N C -1.303 174.218 175.510 0.019 0.000 1.002 5 N CA -0.417 52.643 53.050 0.017 0.000 0.907 5 N CB 0.756 39.250 38.487 0.011 0.000 1.161 5 N HN -0.014 8.371 8.380 0.010 0.000 0.488 6 L N 3.393 124.633 121.223 0.029 0.000 2.346 6 L HA 0.209 4.564 4.340 0.026 0.000 0.274 6 L C -0.706 176.184 176.870 0.032 0.000 1.007 6 L CA -0.535 54.326 54.840 0.034 0.000 0.818 6 L CB 1.663 43.752 42.059 0.050 0.000 1.284 6 L HN 0.318 8.568 8.230 0.033 0.000 0.424 7 R N 4.165 124.682 120.500 0.028 0.000 2.502 7 R HA 0.428 4.778 4.340 0.017 0.000 0.298 7 R C -1.535 174.779 176.300 0.024 0.000 1.018 7 R CA -0.499 55.613 56.100 0.020 0.000 0.899 7 R CB 0.873 31.180 30.300 0.012 0.000 1.181 7 R HN 0.145 8.433 8.270 0.030 0.000 0.444 8 I N -0.227 120.356 120.570 0.022 0.000 3.191 8 I HA 0.324 4.508 4.170 0.023 0.000 0.313 8 I C -1.166 174.958 176.117 0.011 0.000 1.193 8 I CA -2.253 59.062 61.300 0.025 0.000 0.968 8 I CB 1.645 39.672 38.000 0.045 0.000 1.262 8 I HN 0.149 8.368 8.210 0.015 0.000 0.456 9 D N 1.839 122.246 120.400 0.012 0.000 2.455 9 D HA -0.059 4.580 4.640 -0.002 0.000 0.241 9 D C 0.565 176.862 176.300 -0.005 0.000 1.138 9 D CA 0.236 54.238 54.000 0.003 0.000 0.877 9 D CB 2.052 42.856 40.800 0.005 0.000 1.187 9 D HN -0.039 8.341 8.370 0.018 0.000 0.451 10 D N 5.638 126.028 120.400 -0.017 0.000 2.178 10 D HA -0.337 4.271 4.640 -0.053 0.000 0.201 10 D C 1.198 177.482 176.300 -0.027 0.000 0.980 10 D CA 2.720 56.699 54.000 -0.035 0.000 0.842 10 D CB 0.529 41.306 40.800 -0.039 0.000 0.948 10 D HN 0.410 8.771 8.370 -0.015 0.000 0.472 11 E N -1.312 118.881 120.200 -0.012 0.000 2.110 11 E HA -0.326 4.020 4.350 -0.008 0.000 0.193 11 E C 2.294 178.899 176.600 0.009 0.000 0.988 11 E CA 2.548 58.946 56.400 -0.004 0.000 0.804 11 E CB -0.271 29.428 29.700 -0.001 0.000 0.745 11 E HN -0.280 8.339 8.360 -0.009 -0.265 0.458 12 L N 1.485 122.718 121.223 0.017 0.000 2.095 12 L HA -0.181 4.179 4.340 0.033 0.000 0.204 12 L C 1.297 178.205 176.870 0.064 0.000 1.080 12 L CA 2.530 57.392 54.840 0.036 0.000 0.759 12 L CB -0.261 41.821 42.059 0.037 0.000 0.914 12 L HN -0.502 7.607 8.230 0.011 0.127 0.439 13 K N -0.376 120.055 120.400 0.052 0.000 2.113 13 K HA -0.451 3.994 4.320 0.209 0.000 0.208 13 K C 1.959 178.602 176.600 0.072 0.000 1.047 13 K CA 3.182 59.513 56.287 0.073 0.000 0.928 13 K CB -0.380 32.071 32.500 -0.082 0.000 0.716 13 K HN -0.298 7.967 8.250 0.026 0.000 0.446 14 A N -1.396 121.430 122.820 0.011 0.000 1.865 14 A HA -0.371 3.943 4.320 -0.010 0.000 0.217 14 A C 1.948 179.578 177.584 0.077 0.000 1.191 14 A CA 3.578 55.627 52.037 0.019 0.000 0.623 14 A CB -0.725 18.275 19.000 -0.001 0.000 0.826 14 A HN -0.071 7.980 8.150 -0.006 0.096 0.444 15 R N -2.221 118.320 120.500 0.069 0.000 2.073 15 R HA -0.292 4.080 4.340 0.054 0.000 0.234 15 R C 2.398 178.752 176.300 0.091 0.000 1.134 15 R CA 2.503 58.642 56.100 0.065 0.000 0.952 15 R CB -0.612 29.715 30.300 0.045 0.000 0.850 15 R HN -0.434 7.869 8.270 0.055 0.000 0.433 16 S N -0.228 115.547 115.700 0.126 0.000 2.351 16 S HA -0.399 4.109 4.470 0.064 0.000 0.220 16 S C 1.769 176.437 174.600 0.114 0.000 1.035 16 S CA 3.923 62.193 58.200 0.116 0.000 1.031 16 S CB -0.055 63.234 63.200 0.148 0.000 0.928 16 S HN -0.060 8.329 8.310 0.132 0.000 0.433 17 Y N 0.567 120.874 120.300 0.011 0.000 2.207 17 Y HA -0.425 4.132 4.550 0.012 0.000 0.287 17 Y C 2.118 178.024 175.900 0.009 0.000 1.156 17 Y CA 3.254 61.360 58.100 0.010 0.000 1.182 17 Y CB -0.563 37.903 38.460 0.009 0.000 0.979 17 Y HN -0.191 8.419 8.280 0.550 0.000 0.521 18 A N -1.368 121.551 122.820 0.165 0.000 1.902 18 A HA -0.421 4.100 4.320 0.088 -0.148 0.217 18 A C 1.857 179.472 177.584 0.052 0.000 1.181 18 A CA 2.842 54.933 52.037 0.089 0.000 0.623 18 A CB -1.177 17.863 19.000 0.067 0.000 0.818 18 A HN -0.177 8.074 8.150 0.185 0.010 0.443 19 A N -1.790 121.056 122.820 0.043 0.000 1.873 19 A HA -0.237 4.094 4.320 0.018 0.000 0.215 19 A C 2.068 179.653 177.584 0.002 0.000 1.186 19 A CA 2.907 54.956 52.037 0.019 0.000 0.616 19 A CB -0.361 18.648 19.000 0.015 0.000 0.823 19 A HN -0.282 7.822 8.150 0.058 0.081 0.442 20 L N -4.446 116.767 121.223 -0.016 0.000 2.109 20 L HA -0.088 4.232 4.340 -0.032 0.000 0.207 20 L C 1.665 178.521 176.870 -0.024 0.000 1.086 20 L CA 2.382 57.197 54.840 -0.042 0.000 0.760 20 L CB -0.963 41.033 42.059 -0.104 0.000 0.910 20 L HN -0.436 7.785 8.230 -0.015 0.000 0.437 21 E N -1.798 118.400 120.200 -0.003 0.000 2.274 21 E HA -0.296 4.056 4.350 0.003 0.000 0.194 21 E C 1.970 178.578 176.600 0.013 0.000 0.996 21 E CA 2.252 58.660 56.400 0.013 0.000 0.840 21 E CB -0.419 29.306 29.700 0.043 0.000 0.772 21 E HN 0.171 8.536 8.360 0.008 0.000 0.491 22 K N -1.130 119.277 120.400 0.012 0.000 2.167 22 K HA -0.148 4.179 4.320 0.012 0.000 0.203 22 K C 1.349 177.952 176.600 0.005 0.000 1.052 22 K CA 2.079 58.372 56.287 0.010 0.000 0.956 22 K CB -0.244 32.264 32.500 0.012 0.000 0.735 22 K HN -0.678 7.437 8.250 0.013 0.142 0.451 23 M N -2.032 117.568 119.600 0.000 0.000 2.619 23 M HA -0.081 4.398 4.480 -0.001 0.000 0.251 23 M C 0.883 177.181 176.300 -0.004 0.000 1.106 23 M CA 1.087 56.386 55.300 -0.003 0.000 1.086 23 M CB 0.371 32.967 32.600 -0.007 0.000 1.465 23 M HN -0.523 7.766 8.290 -0.001 0.000 0.506 24 G N -1.704 107.094 108.800 -0.003 0.000 2.143 24 G HA2 -0.336 3.624 3.960 0.001 0.000 0.249 24 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.249 24 G C -0.747 174.149 174.900 -0.008 0.000 0.981 24 G CA 0.156 45.254 45.100 -0.003 0.000 0.665 24 G HN -0.313 7.855 8.290 -0.001 0.121 0.528 25 V N 0.885 120.790 119.914 -0.016 0.000 2.407 25 V HA 0.225 4.334 4.120 -0.018 0.000 0.278 25 V C -0.636 175.436 176.094 -0.038 0.000 1.037 25 V CA -1.901 60.384 62.300 -0.024 0.000 0.900 25 V CB 1.497 33.303 31.823 -0.029 0.000 0.983 25 V HN -0.308 7.824 8.190 -0.016 0.048 0.459 26 T N 11.241 125.776 114.554 -0.032 0.000 2.928 26 T HA 0.109 4.441 4.350 -0.030 0.000 0.305 26 T C -0.337 174.314 174.700 -0.082 0.000 1.035 26 T CA -0.633 61.444 62.100 -0.039 0.000 1.145 26 T CB -0.555 68.302 68.868 -0.019 0.000 0.963 26 T HN 0.328 8.554 8.240 -0.023 0.000 0.545 27 P HA -0.255 3.957 4.420 -0.348 0.000 0.215 27 P C 1.657 178.869 177.300 -0.146 0.000 1.157 27 P CA 3.057 65.996 63.100 -0.268 0.000 0.874 27 P CB 0.067 31.520 31.700 -0.413 0.000 0.790 28 S N -3.018 112.642 115.700 -0.066 0.000 2.402 28 S HA -0.370 4.087 4.470 -0.022 0.000 0.233 28 S C 1.873 176.454 174.600 -0.032 0.000 1.030 28 S CA 3.362 61.544 58.200 -0.029 0.000 1.003 28 S CB -0.699 62.498 63.200 -0.005 0.000 0.813 28 S HN 0.221 8.503 8.310 -0.046 0.000 0.477 29 E N 0.993 121.171 120.200 -0.037 0.000 2.051 29 E HA -0.128 4.212 4.350 -0.017 0.000 0.189 29 E C 1.890 178.474 176.600 -0.027 0.000 0.979 29 E CA 2.032 58.416 56.400 -0.026 0.000 0.803 29 E CB -0.324 29.363 29.700 -0.022 0.000 0.761 29 E HN -0.451 7.722 8.360 -0.047 0.160 0.451 30 A N 0.578 123.369 122.820 -0.048 0.000 1.908 30 A HA -0.219 4.091 4.320 -0.017 0.000 0.218 30 A C 2.592 180.167 177.584 -0.016 0.000 1.181 30 A CA 3.205 55.219 52.037 -0.038 0.000 0.627 30 A CB -0.722 18.233 19.000 -0.076 0.000 0.818 30 A HN -0.086 8.022 8.150 -0.069 0.000 0.445 31 L N -3.082 118.120 121.223 -0.035 0.000 2.109 31 L HA -0.215 4.126 4.340 0.001 0.000 0.207 31 L C 2.161 179.024 176.870 -0.011 0.000 1.086 31 L CA 2.566 57.396 54.840 -0.016 0.000 0.760 31 L CB -1.625 40.420 42.059 -0.023 0.000 0.910 31 L HN -0.154 8.032 8.230 -0.061 0.007 0.437 32 R N -0.029 120.464 120.500 -0.012 0.000 2.083 32 R HA -0.301 4.029 4.340 -0.016 0.000 0.237 32 R C 2.425 178.725 176.300 -0.000 0.000 1.137 32 R CA 3.062 59.156 56.100 -0.010 0.000 0.951 32 R CB -0.165 30.131 30.300 -0.008 0.000 0.851 32 R HN -0.531 7.635 8.270 -0.017 0.094 0.434 33 L N -4.996 116.238 121.223 0.019 0.000 2.291 33 L HA 0.147 4.747 4.340 0.037 -0.238 0.214 33 L C 2.345 179.278 176.870 0.105 0.000 1.120 33 L CA 2.589 57.458 54.840 0.049 0.000 0.799 33 L CB -0.790 41.298 42.059 0.048 0.000 0.925 33 L HN 0.002 8.240 8.230 0.014 0.000 0.446 34 M N 0.949 120.608 119.600 0.098 0.000 2.132 34 M HA -0.304 4.476 4.480 0.502 0.000 0.263 34 M C 1.536 177.707 176.300 -0.215 0.000 1.065 34 M CA 2.652 58.020 55.300 0.115 0.000 1.122 34 M CB -0.676 31.985 32.600 0.101 0.000 1.365 34 M HN -0.654 7.553 8.290 0.060 0.119 0.411 35 L N -2.541 118.604 121.223 -0.130 0.000 2.191 35 L HA -0.435 3.771 4.340 -0.224 0.000 0.212 35 L C 2.180 178.966 176.870 -0.140 0.000 1.103 35 L CA 2.769 57.515 54.840 -0.156 0.000 0.769 35 L CB -0.932 41.077 42.059 -0.082 0.000 0.908 35 L HN -0.078 8.025 8.230 -0.060 0.091 0.438 36 E N -0.623 119.536 120.200 -0.068 0.000 2.047 36 E HA -0.391 3.941 4.350 -0.029 0.000 0.191 36 E C 2.451 179.048 176.600 -0.006 0.000 0.987 36 E CA 3.171 59.559 56.400 -0.020 0.000 0.799 36 E CB -0.245 29.471 29.700 0.026 0.000 0.752 36 E HN -0.410 7.812 8.360 -0.036 0.116 0.449 37 Y N -1.163 119.131 120.300 -0.010 0.000 2.314 37 Y HA -0.212 4.330 4.550 -0.013 0.000 0.293 37 Y C 1.726 177.618 175.900 -0.014 0.000 1.129 37 Y CA 1.501 59.594 58.100 -0.013 0.000 1.201 37 Y CB -0.390 38.062 38.460 -0.013 0.000 0.999 37 Y HN -0.655 7.601 8.280 0.092 0.079 0.541 38 I N 1.363 121.535 120.570 -0.663 0.000 2.252 38 I HA -0.438 3.548 4.170 -0.307 0.000 0.245 38 I C 1.245 177.264 176.117 -0.163 0.000 1.102 38 I CA 1.124 62.157 61.300 -0.445 0.000 1.385 38 I CB -0.430 37.271 38.000 -0.499 0.000 1.064 38 I HN -0.115 7.563 8.210 -0.887 0.000 0.414 39 A N -1.021 121.717 122.820 -0.137 0.000 1.930 39 A HA -0.320 3.960 4.320 -0.066 0.000 0.217 39 A C 1.314 178.880 177.584 -0.030 0.000 1.175 39 A CA 2.888 54.883 52.037 -0.069 0.000 0.627 39 A CB -0.637 18.328 19.000 -0.058 0.000 0.815 39 A HN -0.486 7.557 8.150 -0.179 0.000 0.443 40 D N -2.743 117.651 120.400 -0.010 0.000 2.183 40 D HA -0.125 4.518 4.640 0.005 0.000 0.205 40 D C 1.903 178.218 176.300 0.025 0.000 0.962 40 D CA 1.579 55.588 54.000 0.014 0.000 0.849 40 D CB 0.731 41.550 40.800 0.033 0.000 0.978 40 D HN -0.333 8.028 8.370 -0.014 0.000 0.488 41 N N -2.025 116.704 118.700 0.048 0.000 2.336 41 N HA -0.043 4.722 4.740 0.041 0.000 0.177 41 N C -0.289 175.239 175.510 0.030 0.000 1.018 41 N CA 0.945 54.030 53.050 0.058 0.000 0.878 41 N CB 1.185 39.750 38.487 0.130 0.000 0.997 41 N HN -0.353 7.957 8.380 0.054 0.102 0.433 42 E N -4.025 116.184 120.200 0.014 0.000 2.297 42 E HA -0.418 3.995 4.350 -0.018 -0.074 0.228 42 E C -1.078 175.526 176.600 0.006 0.000 1.213 42 E CA 1.109 57.508 56.400 -0.002 0.000 0.712 42 E CB -2.407 27.289 29.700 -0.006 0.000 1.202 42 E HN 0.143 8.397 8.360 0.005 0.109 0.376 43 R N -5.752 114.762 120.500 0.023 0.000 3.071 43 R HA 0.077 4.420 4.340 0.005 0.000 0.138 43 R C -1.317 175.001 176.300 0.030 0.000 0.826 43 R CA -0.404 55.706 56.100 0.016 0.000 1.659 43 R CB 0.863 31.164 30.300 0.001 0.000 1.678 43 R HN -0.077 8.218 8.270 0.042 0.000 0.514 44 L N -1.078 120.203 121.223 0.097 0.000 0.591 44 L HA -0.173 4.395 4.340 0.379 0.000 0.356 44 L C -1.270 175.604 176.870 0.007 0.000 1.004 44 L CA -0.640 54.294 54.840 0.156 0.000 1.223 44 L CB -0.340 41.785 42.059 0.112 0.000 0.054 44 L HN -0.247 8.065 8.230 0.137 0.000 0.096 45 P HA -0.147 4.027 4.420 -0.409 0.000 0.215 45 P C -0.999 175.899 177.300 -0.670 0.000 1.157 45 P CA 1.378 64.275 63.100 -0.338 0.000 0.868 45 P CB 0.538 32.138 31.700 -0.168 0.000 0.788 46 F N -2.331 117.643 119.950 0.041 0.000 2.831 46 F HA 0.181 4.724 4.527 0.026 0.000 0.346 46 F C -1.022 174.801 175.800 0.039 0.000 1.224 46 F CA -0.594 57.425 58.000 0.031 0.000 1.048 46 F CB 1.898 40.910 39.000 0.021 0.000 1.339 46 F HN -0.411 7.957 8.300 0.113 0.000 0.514 47 K N 2.087 122.586 120.400 0.165 0.000 2.708 47 K HA 0.001 4.388 4.320 0.112 0.000 0.219 47 K C -0.566 176.096 176.600 0.103 0.000 1.068 47 K CA -0.256 56.098 56.287 0.111 0.000 1.212 47 K CB -0.059 32.480 32.500 0.066 0.000 0.978 47 K HN 0.133 8.463 8.250 0.134 0.000 0.475 48 Q N 1.712 121.590 119.800 0.130 0.000 2.349 48 Q HA -0.120 4.268 4.340 0.079 0.000 0.287 48 Q C -0.644 175.391 176.000 0.058 0.000 1.044 48 Q CA 1.210 57.065 55.803 0.086 0.000 0.918 48 Q CB 0.164 28.943 28.738 0.069 0.000 1.242 48 Q HN -0.065 8.214 8.270 0.189 0.104 0.405 49 T N -1.000 113.579 114.554 0.042 0.000 3.129 49 T HA 0.100 4.470 4.350 0.033 0.000 0.267 49 T C -0.463 174.250 174.700 0.022 0.000 1.018 49 T CA -0.840 61.278 62.100 0.031 0.000 0.903 49 T CB 0.484 69.368 68.868 0.027 0.000 1.067 49 T HN 0.095 8.359 8.240 0.040 0.000 0.549 50 L N 0.000 121.235 121.223 0.020 0.000 0.000 50 L HA 0.000 4.343 4.340 0.006 0.000 0.000 50 L CA 0.000 54.846 54.840 0.010 0.000 0.000 50 L CB 0.000 42.064 42.059 0.009 0.000 0.000 50 L HN 0.000 8.170 8.230 0.024 0.075 0.000