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 2qdo_1_A DATA FIRST_RESID 10 DATA SEQUENCE VDLSFEQEFQ MRVMEEQVSA MSLQEARELL LQASRLLMMK DNVIRSLVKR DATA SEQUENCE AAR 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.103 176.094 0.015 0.000 1.182 10 V CA 0.000 62.309 62.300 0.015 0.000 1.235 10 V CB 0.000 31.831 31.823 0.013 0.000 1.184 11 D N 3.018 123.429 120.400 0.019 0.000 2.559 11 D HA 0.312 4.947 4.640 -0.008 0.000 0.431 11 D C -0.483 175.832 176.300 0.024 0.000 1.221 11 D CA 0.762 54.773 54.000 0.019 0.000 1.007 11 D CB 0.512 41.323 40.800 0.017 0.000 1.539 11 D HN 1.620 nan 8.370 nan 0.000 0.407 12 L N 0.954 122.196 121.223 0.031 0.000 5.715 12 L HA 0.144 4.479 4.340 -0.008 0.000 0.233 12 L C -0.729 176.173 176.870 0.054 0.000 1.177 12 L CA 0.582 55.443 54.840 0.035 0.000 0.658 12 L CB -0.581 41.493 42.059 0.024 0.000 1.385 12 L HN 0.232 nan 8.230 nan 0.000 0.122 13 S N 2.844 118.586 115.700 0.070 0.000 2.758 13 S HA 0.665 5.130 4.470 -0.008 0.000 0.292 13 S C 0.913 175.604 174.600 0.152 0.000 1.131 13 S CA 0.036 58.303 58.200 0.112 0.000 0.997 13 S CB 0.982 64.250 63.200 0.113 0.000 1.111 13 S HN 0.708 nan 8.310 nan 0.000 0.552 14 F N 1.822 121.794 119.950 0.037 0.000 2.046 14 F HA -0.038 4.486 4.527 -0.005 0.000 0.297 14 F C 2.229 178.079 175.800 0.083 0.000 1.123 14 F CA 2.311 60.338 58.000 0.044 0.000 1.199 14 F CB -0.721 38.289 39.000 0.017 0.000 0.972 14 F HN 0.658 nan 8.300 nan 0.000 0.474 15 E N 0.392 120.739 120.200 0.245 0.000 2.070 15 E HA -0.270 4.075 4.350 -0.008 0.000 0.197 15 E C 2.155 178.856 176.600 0.169 0.000 1.004 15 E CA 2.015 58.526 56.400 0.186 0.000 0.805 15 E CB -0.628 29.178 29.700 0.176 0.000 0.744 15 E HN 0.602 nan 8.360 nan 0.000 0.451 16 Q N 0.044 119.907 119.800 0.104 0.000 2.119 16 Q HA -0.106 4.229 4.340 -0.008 0.000 0.201 16 Q C 2.011 178.019 176.000 0.014 0.000 0.972 16 Q CA 0.891 56.728 55.803 0.057 0.000 0.847 16 Q CB -0.020 28.744 28.738 0.043 0.000 0.903 16 Q HN 0.263 nan 8.270 nan 0.000 0.433 17 E N 0.552 120.752 120.200 0.001 0.000 2.077 17 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 17 E C 1.724 178.292 176.600 -0.053 0.000 0.989 17 E CA 0.821 57.197 56.400 -0.040 0.000 0.800 17 E CB -0.263 29.399 29.700 -0.063 0.000 0.746 17 E HN 0.353 nan 8.360 nan 0.000 0.452 18 F N 2.193 122.015 119.950 -0.214 0.000 2.046 18 F HA -0.280 4.245 4.527 -0.003 0.000 0.297 18 F C 2.424 178.159 175.800 -0.109 0.000 1.123 18 F CA 1.833 59.712 58.000 -0.202 0.000 1.199 18 F CB -0.146 38.714 39.000 -0.234 0.000 0.972 18 F HN -0.035 nan 8.300 nan 0.000 0.474 19 Q N -0.338 119.290 119.800 -0.287 0.000 2.197 19 Q HA -0.237 4.099 4.340 -0.008 0.000 0.207 19 Q C 2.152 177.994 176.000 -0.263 0.000 0.984 19 Q CA 1.701 57.291 55.803 -0.354 0.000 0.869 19 Q CB -0.238 28.429 28.738 -0.118 0.000 0.906 19 Q HN 0.459 nan 8.270 nan 0.000 0.426 20 M N 0.040 119.538 119.600 -0.169 0.000 2.132 20 M HA -0.117 4.358 4.480 -0.008 0.000 0.263 20 M C 1.886 178.097 176.300 -0.150 0.000 1.065 20 M CA 1.516 56.742 55.300 -0.124 0.000 1.122 20 M CB -0.624 31.931 32.600 -0.076 0.000 1.365 20 M HN 0.143 nan 8.290 nan 0.000 0.411 21 R N -0.429 119.962 120.500 -0.183 0.000 2.096 21 R HA -0.048 4.287 4.340 -0.008 0.000 0.235 21 R C 2.269 178.445 176.300 -0.206 0.000 1.127 21 R CA 1.099 57.102 56.100 -0.163 0.000 0.968 21 R CB -1.400 28.822 30.300 -0.129 0.000 0.861 21 R HN 0.292 nan 8.270 nan 0.000 0.440 22 V N 1.531 121.240 119.914 -0.342 0.000 2.270 22 V HA -0.235 3.880 4.120 -0.008 0.000 0.245 22 V C 2.459 178.441 176.094 -0.186 0.000 1.043 22 V CA 1.786 63.901 62.300 -0.308 0.000 1.014 22 V CB -0.475 31.073 31.823 -0.458 0.000 0.645 22 V HN 0.159 nan 8.190 nan 0.000 0.447 23 M N 0.447 119.942 119.600 -0.174 0.000 2.106 23 M HA -0.234 4.241 4.480 -0.008 0.000 0.259 23 M C 1.975 178.223 176.300 -0.087 0.000 1.068 23 M CA 1.914 57.147 55.300 -0.112 0.000 1.100 23 M CB -0.584 31.957 32.600 -0.098 0.000 1.351 23 M HN 0.395 nan 8.290 nan 0.000 0.404 24 E N -0.794 119.351 120.200 -0.091 0.000 2.265 24 E HA -0.197 4.148 4.350 -0.008 0.000 0.196 24 E C 1.859 178.423 176.600 -0.060 0.000 0.996 24 E CA 1.138 57.498 56.400 -0.067 0.000 0.832 24 E CB -0.125 29.537 29.700 -0.063 0.000 0.756 24 E HN 0.675 nan 8.360 nan 0.000 0.491 25 E N 0.795 120.951 120.200 -0.073 0.000 2.030 25 E HA -0.137 4.208 4.350 -0.008 0.000 0.189 25 E C 2.104 178.674 176.600 -0.049 0.000 0.974 25 E CA 0.569 56.934 56.400 -0.058 0.000 0.807 25 E CB 0.119 29.779 29.700 -0.067 0.000 0.771 25 E HN 0.152 nan 8.360 nan 0.000 0.451 26 Q N 0.240 120.006 119.800 -0.057 0.000 2.077 26 Q HA -0.192 4.143 4.340 -0.008 0.000 0.206 26 Q C 2.259 178.237 176.000 -0.037 0.000 0.989 26 Q CA 1.832 57.608 55.803 -0.045 0.000 0.853 26 Q CB -0.154 28.553 28.738 -0.050 0.000 0.907 26 Q HN 0.139 nan 8.270 nan 0.000 0.418 27 V N 0.974 120.864 119.914 -0.040 0.000 2.469 27 V HA -0.237 3.878 4.120 -0.008 0.000 0.251 27 V C 2.046 178.124 176.094 -0.027 0.000 1.064 27 V CA 1.857 64.138 62.300 -0.032 0.000 1.066 27 V CB -0.711 31.092 31.823 -0.034 0.000 0.667 27 V HN 0.467 nan 8.190 nan 0.000 0.461 28 S N -0.177 115.506 115.700 -0.028 0.000 2.650 28 S HA 0.330 4.795 4.470 -0.008 0.000 0.219 28 S C 1.243 175.832 174.600 -0.019 0.000 0.960 28 S CA 0.556 58.743 58.200 -0.022 0.000 0.925 28 S CB 0.204 63.391 63.200 -0.022 0.000 0.775 28 S HN 0.568 nan 8.310 nan 0.000 0.525 29 A N 0.329 123.137 122.820 -0.020 0.000 2.585 29 A HA 0.581 4.896 4.320 -0.008 0.000 0.266 29 A C 0.336 177.911 177.584 -0.015 0.000 1.178 29 A CA -0.488 51.539 52.037 -0.016 0.000 0.966 29 A CB 0.040 19.030 19.000 -0.017 0.000 1.170 29 A HN 0.510 nan 8.150 nan 0.000 0.558 30 M N 1.671 121.262 119.600 -0.016 0.000 2.314 30 M HA 0.317 4.792 4.480 -0.008 0.000 0.342 30 M C 0.532 176.824 176.300 -0.012 0.000 1.171 30 M CA -0.266 55.025 55.300 -0.015 0.000 1.098 30 M CB 1.612 34.202 32.600 -0.017 0.000 1.559 30 M HN 0.414 nan 8.290 nan 0.000 0.459 31 S N 2.154 117.847 115.700 -0.011 0.000 2.616 31 S HA 0.237 4.702 4.470 -0.008 0.000 0.277 31 S C 0.741 175.336 174.600 -0.009 0.000 1.234 31 S CA -0.928 57.266 58.200 -0.009 0.000 1.028 31 S CB 1.183 64.379 63.200 -0.008 0.000 0.988 31 S HN 0.780 nan 8.310 nan 0.000 0.522 32 L N 1.082 122.300 121.223 -0.008 0.000 2.034 32 L HA -0.206 4.129 4.340 -0.008 0.000 0.217 32 L C 2.683 179.548 176.870 -0.008 0.000 1.077 32 L CA 2.423 57.259 54.840 -0.008 0.000 0.769 32 L CB -0.975 41.081 42.059 -0.007 0.000 0.890 32 L HN 0.968 nan 8.230 nan 0.000 0.435 33 Q N -0.119 119.677 119.800 -0.007 0.000 2.084 33 Q HA -0.250 4.085 4.340 -0.008 0.000 0.202 33 Q C 2.245 178.241 176.000 -0.008 0.000 0.978 33 Q CA 2.230 58.029 55.803 -0.007 0.000 0.844 33 Q CB -0.375 28.359 28.738 -0.006 0.000 0.898 33 Q HN 0.695 nan 8.270 nan 0.000 0.426 34 E N -1.080 119.114 120.200 -0.008 0.000 2.106 34 E HA -0.142 4.203 4.350 -0.008 0.000 0.192 34 E C 1.683 178.276 176.600 -0.011 0.000 0.984 34 E CA 0.831 57.226 56.400 -0.010 0.000 0.806 34 E CB -0.136 29.558 29.700 -0.011 0.000 0.750 34 E HN 0.452 nan 8.360 nan 0.000 0.458 35 A N 1.221 124.034 122.820 -0.011 0.000 1.873 35 A HA -0.177 4.138 4.320 -0.008 0.000 0.215 35 A C 2.115 179.693 177.584 -0.011 0.000 1.186 35 A CA 1.355 53.385 52.037 -0.012 0.000 0.616 35 A CB -0.379 18.614 19.000 -0.012 0.000 0.823 35 A HN 0.137 nan 8.150 nan 0.000 0.442 36 R N -0.740 119.755 120.500 -0.009 0.000 2.070 36 R HA -0.165 4.170 4.340 -0.008 0.000 0.232 36 R C 2.343 178.639 176.300 -0.008 0.000 1.138 36 R CA 1.638 57.733 56.100 -0.008 0.000 0.936 36 R CB -0.384 29.912 30.300 -0.007 0.000 0.839 36 R HN 0.621 nan 8.270 nan 0.000 0.429 37 E N 1.326 121.522 120.200 -0.007 0.000 2.070 37 E HA -0.183 4.162 4.350 -0.008 0.000 0.197 37 E C 1.878 178.474 176.600 -0.008 0.000 1.004 37 E CA 1.488 57.884 56.400 -0.007 0.000 0.805 37 E CB -0.363 29.333 29.700 -0.007 0.000 0.744 37 E HN 0.279 nan 8.360 nan 0.000 0.451 38 L N 0.143 121.360 121.223 -0.009 0.000 2.083 38 L HA -0.149 4.186 4.340 -0.008 0.000 0.209 38 L C 2.700 179.564 176.870 -0.011 0.000 1.083 38 L CA 0.975 55.808 54.840 -0.011 0.000 0.752 38 L CB -0.467 41.584 42.059 -0.013 0.000 0.899 38 L HN 0.284 nan 8.230 nan 0.000 0.433 39 L N -0.620 120.597 121.223 -0.010 0.000 2.017 39 L HA -0.251 4.084 4.340 -0.008 0.000 0.208 39 L C 2.544 179.409 176.870 -0.008 0.000 1.073 39 L CA 1.259 56.093 54.840 -0.010 0.000 0.745 39 L CB -0.071 41.982 42.059 -0.009 0.000 0.894 39 L HN 0.247 nan 8.230 nan 0.000 0.432 40 L N -0.223 120.996 121.223 -0.007 0.000 2.046 40 L HA -0.248 4.087 4.340 -0.008 0.000 0.208 40 L C 2.621 179.487 176.870 -0.006 0.000 1.077 40 L CA 1.695 56.532 54.840 -0.006 0.000 0.747 40 L CB -1.046 41.010 42.059 -0.005 0.000 0.896 40 L HN 0.347 nan 8.230 nan 0.000 0.432 41 Q N -1.418 118.378 119.800 -0.006 0.000 2.119 41 Q HA -0.143 4.192 4.340 -0.008 0.000 0.201 41 Q C 2.283 178.279 176.000 -0.006 0.000 0.972 41 Q CA 1.463 57.262 55.803 -0.006 0.000 0.847 41 Q CB -0.197 28.537 28.738 -0.006 0.000 0.903 41 Q HN 0.560 nan 8.270 nan 0.000 0.433 42 A N 0.709 123.525 122.820 -0.007 0.000 1.855 42 A HA -0.165 4.151 4.320 -0.008 0.000 0.215 42 A C 2.284 179.864 177.584 -0.006 0.000 1.191 42 A CA 1.656 53.689 52.037 -0.008 0.000 0.613 42 A CB -0.609 18.385 19.000 -0.010 0.000 0.829 42 A HN 0.279 nan 8.150 nan 0.000 0.442 43 S N -0.518 115.179 115.700 -0.006 0.000 2.400 43 S HA -0.209 4.256 4.470 -0.008 0.000 0.232 43 S C 2.029 176.627 174.600 -0.004 0.000 1.025 43 S CA 1.526 59.723 58.200 -0.005 0.000 0.993 43 S CB -0.373 62.824 63.200 -0.005 0.000 0.808 43 S HN 0.669 nan 8.310 nan 0.000 0.478 44 R N 1.024 121.521 120.500 -0.004 0.000 2.066 44 R HA 0.101 4.436 4.340 -0.008 0.000 0.232 44 R C 2.276 178.575 176.300 -0.003 0.000 1.131 44 R CA 0.931 57.030 56.100 -0.003 0.000 0.955 44 R CB -0.394 29.904 30.300 -0.003 0.000 0.851 44 R HN 0.347 nan 8.270 nan 0.000 0.432 45 L N 1.020 122.242 121.223 -0.003 0.000 2.191 45 L HA -0.159 4.176 4.340 -0.008 0.000 0.212 45 L C 2.194 179.063 176.870 -0.002 0.000 1.103 45 L CA 1.015 55.853 54.840 -0.002 0.000 0.769 45 L CB -0.154 41.903 42.059 -0.003 0.000 0.908 45 L HN 0.373 nan 8.230 nan 0.000 0.438 46 L N -1.155 120.066 121.223 -0.003 0.000 2.017 46 L HA -0.280 4.055 4.340 -0.008 0.000 0.208 46 L C 2.620 179.490 176.870 -0.001 0.000 1.073 46 L CA 1.413 56.252 54.840 -0.002 0.000 0.745 46 L CB -0.380 41.677 42.059 -0.003 0.000 0.894 46 L HN 0.274 nan 8.230 nan 0.000 0.432 47 M N -1.107 118.492 119.600 -0.001 0.000 2.149 47 M HA -0.267 4.208 4.480 -0.008 0.000 0.261 47 M C 2.299 178.599 176.300 -0.000 0.000 1.064 47 M CA 1.899 57.198 55.300 -0.001 0.000 1.102 47 M CB -0.231 32.369 32.600 -0.001 0.000 1.369 47 M HN 0.268 nan 8.290 nan 0.000 0.408 48 M N -0.889 118.711 119.600 -0.000 0.000 2.319 48 M HA -0.132 4.343 4.480 -0.008 0.000 0.265 48 M C 1.899 178.200 176.300 0.001 0.000 1.068 48 M CA 0.911 56.211 55.300 0.000 0.000 1.118 48 M CB -0.200 32.400 32.600 -0.000 0.000 1.395 48 M HN 0.018 nan 8.290 nan 0.000 0.435 49 K N 0.663 121.063 120.400 0.001 0.000 2.025 49 K HA -0.101 4.214 4.320 -0.008 0.000 0.207 49 K C 1.454 178.054 176.600 0.002 0.000 1.049 49 K CA 1.267 57.554 56.287 0.001 0.000 0.933 49 K CB -0.631 31.870 32.500 0.001 0.000 0.714 49 K HN 0.333 nan 8.250 nan 0.000 0.438 50 D N 1.227 121.627 120.400 0.001 0.000 2.106 50 D HA -0.156 4.479 4.640 -0.008 0.000 0.191 50 D C 1.567 177.868 176.300 0.001 0.000 0.997 50 D CA 1.041 55.042 54.000 0.001 0.000 0.834 50 D CB -0.248 40.553 40.800 0.001 0.000 0.956 50 D HN 0.158 nan 8.370 nan 0.000 0.448 51 N N 0.477 119.178 118.700 0.001 0.000 2.223 51 N HA -0.108 4.627 4.740 -0.008 0.000 0.185 51 N C 2.054 177.565 175.510 0.002 0.000 1.016 51 N CA 0.366 53.417 53.050 0.001 0.000 0.863 51 N CB -0.475 38.013 38.487 0.001 0.000 0.983 51 N HN 0.107 nan 8.380 nan 0.000 0.429 52 V N 1.652 121.567 119.914 0.002 0.000 2.358 52 V HA -0.146 3.969 4.120 -0.008 0.000 0.246 52 V C 2.265 178.361 176.094 0.003 0.000 1.047 52 V CA 1.000 63.301 62.300 0.002 0.000 1.035 52 V CB -0.240 31.584 31.823 0.003 0.000 0.658 52 V HN 0.200 nan 8.190 nan 0.000 0.452 53 I N -0.054 120.517 120.570 0.003 0.000 2.163 53 I HA -0.174 3.991 4.170 -0.008 0.000 0.240 53 I C 2.640 178.758 176.117 0.003 0.000 1.081 53 I CA 1.549 62.851 61.300 0.003 0.000 1.353 53 I CB -1.152 36.850 38.000 0.003 0.000 1.054 53 I HN 0.256 nan 8.210 nan 0.000 0.407 54 R N 0.446 120.948 120.500 0.002 0.000 2.133 54 R HA -0.205 4.130 4.340 -0.008 0.000 0.247 54 R C 2.542 178.844 176.300 0.002 0.000 1.151 54 R CA 1.947 58.048 56.100 0.002 0.000 0.971 54 R CB -0.454 29.847 30.300 0.001 0.000 0.866 54 R HN 0.303 nan 8.270 nan 0.000 0.447 55 S N -0.267 115.434 115.700 0.002 0.000 2.406 55 S HA -0.036 4.429 4.470 -0.008 0.000 0.228 55 S C 1.688 176.290 174.600 0.002 0.000 1.020 55 S CA 0.641 58.842 58.200 0.002 0.000 0.965 55 S CB 0.017 63.219 63.200 0.002 0.000 0.798 55 S HN 0.120 nan 8.310 nan 0.000 0.488 56 L N 1.325 122.550 121.223 0.003 0.000 2.095 56 L HA 0.161 4.496 4.340 -0.008 0.000 0.204 56 L C 2.504 179.376 176.870 0.003 0.000 1.080 56 L CA 1.125 55.966 54.840 0.003 0.000 0.759 56 L CB -1.068 40.993 42.059 0.003 0.000 0.914 56 L HN 0.172 nan 8.230 nan 0.000 0.439 57 V N -0.324 119.591 119.914 0.003 0.000 2.255 57 V HA -0.349 3.766 4.120 -0.008 0.000 0.247 57 V C 2.530 178.625 176.094 0.002 0.000 1.051 57 V CA 1.786 64.088 62.300 0.003 0.000 1.018 57 V CB -0.467 31.357 31.823 0.002 0.000 0.641 57 V HN 0.435 nan 8.190 nan 0.000 0.445 58 K N -0.445 119.956 120.400 0.002 0.000 2.032 58 K HA -0.193 4.122 4.320 -0.008 0.000 0.209 58 K C 2.349 178.950 176.600 0.002 0.000 1.048 58 K CA 1.578 57.866 56.287 0.002 0.000 0.927 58 K CB -0.266 32.235 32.500 0.002 0.000 0.712 58 K HN 0.257 nan 8.250 nan 0.000 0.441 59 R N 0.239 120.740 120.500 0.002 0.000 2.285 59 R HA -0.048 4.288 4.340 -0.008 0.000 0.213 59 R C 2.042 178.343 176.300 0.002 0.000 1.068 59 R CA 0.742 56.843 56.100 0.002 0.000 1.004 59 R CB -0.048 30.254 30.300 0.002 0.000 0.873 59 R HN 0.215 nan 8.270 nan 0.000 0.467 60 A N 0.410 123.231 122.820 0.002 0.000 1.854 60 A HA -0.051 4.264 4.320 -0.008 0.000 0.214 60 A C 2.179 179.764 177.584 0.002 0.000 1.192 60 A CA 1.545 53.584 52.037 0.002 0.000 0.611 60 A CB -0.596 18.406 19.000 0.002 0.000 0.832 60 A HN 0.397 nan 8.150 nan 0.000 0.442 61 A N -0.622 122.199 122.820 0.002 0.000 1.835 61 A HA 0.252 4.567 4.320 -0.008 0.000 0.213 61 A C 1.649 179.233 177.584 0.002 0.000 1.210 61 A CA 1.006 53.044 52.037 0.002 0.000 0.605 61 A CB -0.324 18.677 19.000 0.002 0.000 0.860 61 A HN 0.409 nan 8.150 nan 0.000 0.447 62 R N 0.000 120.501 120.500 0.001 0.000 0.000 62 R HA 0.000 4.335 4.340 -0.008 0.000 0.000 62 R CA 0.000 56.101 56.100 0.001 0.000 0.000 62 R CB 0.000 30.301 30.300 0.001 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000