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 2q2k_1_B DATA FIRST_RESID 4 DATA SEQUENCE KETKHLLKIK KEDYPQIFDF LENVPRGTKT AHIREALRRY IEEI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.505 32.500 0.009 0.000 1.064 5 E N -0.188 120.019 120.200 0.013 0.000 2.390 5 E HA 0.434 4.784 4.350 0.001 0.000 0.280 5 E C -1.757 174.856 176.600 0.022 0.000 0.992 5 E CA -0.600 55.809 56.400 0.016 0.000 0.790 5 E CB 2.180 31.889 29.700 0.014 0.000 1.248 5 E HN 0.458 nan 8.360 nan 0.000 0.447 6 T N 3.458 118.029 114.554 0.028 0.000 2.833 6 T HA 0.388 4.739 4.350 0.001 0.000 0.297 6 T C -0.779 173.954 174.700 0.055 0.000 1.015 6 T CA -0.995 61.129 62.100 0.041 0.000 0.963 6 T CB 0.755 69.647 68.868 0.040 0.000 0.955 6 T HN 0.150 nan 8.240 nan 0.000 0.449 7 K N 2.610 123.046 120.400 0.059 0.000 2.098 7 K HA 0.498 4.819 4.320 0.001 0.000 0.258 7 K C -0.474 176.199 176.600 0.122 0.000 0.973 7 K CA -0.818 55.508 56.287 0.065 0.000 0.898 7 K CB 1.422 33.941 32.500 0.031 0.000 1.057 7 K HN 0.707 nan 8.250 nan 0.000 0.447 8 H N 1.184 120.258 119.070 0.005 0.000 3.129 8 H HA 0.169 4.725 4.556 0.001 0.000 0.342 8 H C -1.847 173.482 175.328 0.003 0.000 1.092 8 H CA -0.736 55.315 56.048 0.005 0.000 1.310 8 H CB 1.363 31.129 29.762 0.007 0.000 1.932 8 H HN 0.414 nan 8.280 nan 0.000 0.507 9 L N 6.844 127.846 121.223 -0.369 0.000 2.255 9 L HA 0.291 4.632 4.340 0.001 0.000 0.289 9 L C -1.193 175.610 176.870 -0.112 0.000 1.046 9 L CA -0.589 54.152 54.840 -0.164 0.000 0.816 9 L CB 0.060 42.024 42.059 -0.158 0.000 1.197 9 L HN 0.400 nan 8.230 nan 0.000 0.427 10 L N 3.001 124.290 121.223 0.109 0.000 2.322 10 L HA 0.731 5.071 4.340 0.001 0.000 0.279 10 L C -0.880 176.030 176.870 0.068 0.000 1.036 10 L CA -0.799 54.133 54.840 0.153 0.000 0.807 10 L CB 1.135 43.295 42.059 0.168 0.000 1.226 10 L HN 0.560 nan 8.230 nan 0.000 0.433 11 K N 3.788 124.230 120.400 0.069 0.000 2.471 11 K HA 0.724 5.045 4.320 0.001 0.000 0.252 11 K C -1.397 175.259 176.600 0.093 0.000 0.938 11 K CA -0.635 55.695 56.287 0.072 0.000 0.796 11 K CB 2.306 34.847 32.500 0.067 0.000 1.161 11 K HN 0.404 nan 8.250 nan 0.000 0.425 12 I N 2.492 123.141 120.570 0.132 0.000 2.530 12 I HA 0.313 4.484 4.170 0.001 0.000 0.297 12 I C -0.611 175.712 176.117 0.342 0.000 1.011 12 I CA -0.996 60.425 61.300 0.201 0.000 1.107 12 I CB 1.743 39.836 38.000 0.155 0.000 1.285 12 I HN 0.406 nan 8.210 nan 0.000 0.436 13 K N 4.470 125.097 120.400 0.378 0.000 2.164 13 K HA 0.391 4.711 4.320 0.001 0.000 0.258 13 K C 0.766 177.390 176.600 0.041 0.000 0.951 13 K CA -0.809 55.609 56.287 0.218 0.000 0.844 13 K CB 1.402 33.980 32.500 0.130 0.000 1.099 13 K HN 0.503 nan 8.250 nan 0.000 0.435 14 K N 2.075 122.313 120.400 -0.270 0.000 1.977 14 K HA -0.387 3.933 4.320 0.001 0.000 0.231 14 K C 1.348 177.761 176.600 -0.312 0.000 1.040 14 K CA 2.451 58.358 56.287 -0.634 0.000 1.029 14 K CB -0.363 31.843 32.500 -0.490 0.000 0.737 14 K HN 0.749 nan 8.250 nan 0.000 0.446 15 E N 0.585 120.661 120.200 -0.207 0.000 2.268 15 E HA -0.180 4.170 4.350 0.001 0.000 0.195 15 E C 1.397 177.894 176.600 -0.172 0.000 0.995 15 E CA 1.297 57.603 56.400 -0.157 0.000 0.836 15 E CB -0.109 29.515 29.700 -0.128 0.000 0.763 15 E HN 0.378 nan 8.360 nan 0.000 0.491 16 D N 0.257 120.534 120.400 -0.205 0.000 2.091 16 D HA -0.094 4.547 4.640 0.001 0.000 0.199 16 D C -0.097 175.826 176.300 -0.628 0.000 0.980 16 D CA 1.167 54.882 54.000 -0.475 0.000 0.831 16 D CB 0.121 40.593 40.800 -0.546 0.000 0.987 16 D HN 0.324 nan 8.370 nan 0.000 0.460 17 Y N -0.337 119.974 120.300 0.019 0.000 2.541 17 Y HA 0.233 4.784 4.550 0.001 0.000 0.350 17 Y C -1.832 174.120 175.900 0.087 0.000 1.075 17 Y CA -1.922 56.206 58.100 0.047 0.000 1.302 17 Y CB 1.492 39.989 38.460 0.062 0.000 1.094 17 Y HN -0.132 nan 8.280 nan 0.000 0.579 18 P HA -0.244 nan 4.420 nan 0.000 0.211 18 P C 0.796 178.238 177.300 0.237 0.000 1.179 18 P CA 2.099 65.279 63.100 0.133 0.000 0.910 18 P CB 0.491 32.218 31.700 0.046 0.000 0.785 19 Q N -0.031 119.874 119.800 0.175 0.000 2.045 19 Q HA -0.150 4.190 4.340 0.001 0.000 0.206 19 Q C 2.549 178.670 176.000 0.202 0.000 0.991 19 Q CA 1.416 57.316 55.803 0.162 0.000 0.851 19 Q CB -1.129 27.668 28.738 0.099 0.000 0.911 19 Q HN 0.279 nan 8.270 nan 0.000 0.418 20 I N 0.335 121.022 120.570 0.196 0.000 2.264 20 I HA -0.247 3.924 4.170 0.001 0.000 0.248 20 I C 2.364 178.615 176.117 0.224 0.000 1.111 20 I CA 1.232 62.645 61.300 0.189 0.000 1.382 20 I CB -0.314 37.751 38.000 0.109 0.000 1.060 20 I HN 0.122 nan 8.210 nan 0.000 0.418 21 F N 2.128 122.146 119.950 0.113 0.000 2.051 21 F HA -0.296 4.232 4.527 0.001 0.000 0.296 21 F C 2.182 178.016 175.800 0.056 0.000 1.122 21 F CA 2.270 60.318 58.000 0.079 0.000 1.201 21 F CB -0.488 38.561 39.000 0.082 0.000 0.978 21 F HN 0.043 nan 8.300 nan 0.000 0.472 22 D N -0.347 120.258 120.400 0.342 0.000 2.116 22 D HA -0.297 4.344 4.640 0.001 0.000 0.193 22 D C 2.167 178.473 176.300 0.009 0.000 0.998 22 D CA 1.771 55.872 54.000 0.167 0.000 0.836 22 D CB -0.550 40.373 40.800 0.206 0.000 0.951 22 D HN 0.309 nan 8.370 nan 0.000 0.449 23 F N 0.805 120.724 119.950 -0.051 0.000 2.027 23 F HA -0.221 4.306 4.527 0.001 0.000 0.297 23 F C 2.010 177.713 175.800 -0.161 0.000 1.129 23 F CA 1.297 59.235 58.000 -0.104 0.000 1.195 23 F CB -0.713 38.226 39.000 -0.102 0.000 0.960 23 F HN 0.002 nan 8.300 nan 0.000 0.485 24 L N 0.599 121.508 121.223 -0.523 0.000 2.081 24 L HA -0.210 4.131 4.340 0.001 0.000 0.212 24 L C 2.326 178.889 176.870 -0.512 0.000 1.080 24 L CA 1.751 56.234 54.840 -0.596 0.000 0.754 24 L CB -1.583 40.281 42.059 -0.325 0.000 0.893 24 L HN 0.318 nan 8.230 nan 0.000 0.433 25 E N -0.484 119.428 120.200 -0.480 0.000 2.482 25 E HA -0.070 4.280 4.350 0.001 0.000 0.196 25 E C 1.093 177.534 176.600 -0.264 0.000 1.047 25 E CA 0.298 56.462 56.400 -0.395 0.000 0.869 25 E CB 0.136 29.543 29.700 -0.490 0.000 0.836 25 E HN 0.612 nan 8.360 nan 0.000 0.520 26 N N -0.062 118.468 118.700 -0.284 0.000 2.210 26 N HA -0.009 4.731 4.740 0.001 0.000 0.203 26 N C 0.570 175.950 175.510 -0.218 0.000 1.175 26 N CA -0.018 52.919 53.050 -0.189 0.000 0.894 26 N CB 1.194 39.617 38.487 -0.107 0.000 1.041 26 N HN -0.056 nan 8.380 nan 0.000 0.506 27 V N 4.849 124.530 119.914 -0.388 0.000 2.694 27 V HA 0.086 4.207 4.120 0.001 0.000 0.306 27 V C -1.951 174.046 176.094 -0.163 0.000 1.054 27 V CA -1.032 61.061 62.300 -0.346 0.000 1.161 27 V CB 0.442 31.902 31.823 -0.604 0.000 0.916 27 V HN 0.102 nan 8.190 nan 0.000 0.490 28 P HA 0.120 nan 4.420 nan 0.000 0.267 28 P C -0.796 176.484 177.300 -0.033 0.000 1.209 28 P CA -0.280 62.800 63.100 -0.035 0.000 0.763 28 P CB 0.197 31.897 31.700 0.001 0.000 0.816 29 R N 2.288 122.762 120.500 -0.044 0.000 2.446 29 R HA 0.389 4.729 4.340 0.001 0.000 0.314 29 R C 0.859 177.146 176.300 -0.022 0.000 1.003 29 R CA 0.264 56.340 56.100 -0.039 0.000 1.018 29 R CB -0.836 29.439 30.300 -0.042 0.000 0.945 29 R HN 0.722 nan 8.270 nan 0.000 0.419 30 G N 1.892 110.683 108.800 -0.016 0.000 2.425 30 G HA2 -0.192 3.768 3.960 0.001 0.000 0.177 30 G HA3 -0.192 3.768 3.960 0.001 0.000 0.177 30 G C 0.489 175.385 174.900 -0.006 0.000 0.999 30 G CA 0.062 45.156 45.100 -0.011 0.000 0.723 30 G HN 0.561 nan 8.290 nan 0.000 0.491 31 T N 0.081 114.640 114.554 0.010 0.000 3.003 31 T HA 0.247 4.597 4.350 0.001 0.000 0.261 31 T C 1.789 176.549 174.700 0.101 0.000 1.003 31 T CA 0.738 62.851 62.100 0.023 0.000 0.917 31 T CB 0.751 69.655 68.868 0.059 0.000 1.084 31 T HN 0.288 nan 8.240 nan 0.000 0.522 32 K N 1.624 122.068 120.400 0.073 0.000 1.987 32 K HA -0.162 4.158 4.320 0.001 0.000 0.216 32 K C 2.210 178.867 176.600 0.096 0.000 1.051 32 K CA 1.964 58.293 56.287 0.070 0.000 0.942 32 K CB -0.327 32.157 32.500 -0.025 0.000 0.722 32 K HN 0.128 nan 8.250 nan 0.000 0.444 33 T N 0.839 115.420 114.554 0.044 0.000 2.699 33 T HA -0.238 4.112 4.350 0.001 0.000 0.268 33 T C 1.781 176.505 174.700 0.040 0.000 1.036 33 T CA 1.486 63.610 62.100 0.040 0.000 1.147 33 T CB -0.437 68.442 68.868 0.018 0.000 0.862 33 T HN 0.456 nan 8.240 nan 0.000 0.446 34 A N 1.689 124.511 122.820 0.003 0.000 1.892 34 A HA -0.260 4.060 4.320 0.001 0.000 0.218 34 A C 2.095 179.648 177.584 -0.052 0.000 1.188 34 A CA 1.881 53.881 52.037 -0.061 0.000 0.631 34 A CB -0.941 17.971 19.000 -0.147 0.000 0.822 34 A HN 0.584 nan 8.150 nan 0.000 0.447 35 H N -0.294 118.818 119.070 0.070 0.000 2.253 35 H HA -0.093 4.463 4.556 0.001 0.000 0.299 35 H C 2.272 177.658 175.328 0.096 0.000 1.064 35 H CA 1.827 57.948 56.048 0.121 0.000 1.264 35 H CB -0.663 29.252 29.762 0.255 0.000 1.371 35 H HN 0.489 nan 8.280 nan 0.000 0.493 36 I N 0.585 121.304 120.570 0.249 0.000 2.147 36 I HA -0.391 3.779 4.170 0.001 0.000 0.245 36 I C 2.878 179.047 176.117 0.086 0.000 1.059 36 I CA 1.650 63.032 61.300 0.136 0.000 1.320 36 I CB -0.434 37.621 38.000 0.091 0.000 1.021 36 I HN 0.168 nan 8.210 nan 0.000 0.415 37 R N 0.480 121.022 120.500 0.070 0.000 2.091 37 R HA -0.213 4.127 4.340 0.001 0.000 0.238 37 R C 2.429 178.755 176.300 0.044 0.000 1.136 37 R CA 1.608 57.733 56.100 0.043 0.000 0.959 37 R CB -0.136 30.178 30.300 0.023 0.000 0.856 37 R HN 0.301 nan 8.270 nan 0.000 0.437 38 E N 0.345 120.575 120.200 0.049 0.000 2.031 38 E HA -0.148 4.203 4.350 0.001 0.000 0.193 38 E C 1.823 178.457 176.600 0.058 0.000 0.994 38 E CA 1.449 57.876 56.400 0.044 0.000 0.800 38 E CB -0.304 29.420 29.700 0.041 0.000 0.752 38 E HN 0.403 nan 8.360 nan 0.000 0.447 39 A N 1.162 124.025 122.820 0.071 0.000 1.958 39 A HA -0.204 4.116 4.320 0.001 0.000 0.221 39 A C 2.471 180.100 177.584 0.075 0.000 1.178 39 A CA 1.535 53.598 52.037 0.044 0.000 0.642 39 A CB -0.717 18.290 19.000 0.011 0.000 0.816 39 A HN 0.287 nan 8.150 nan 0.000 0.453 40 L N -2.093 119.178 121.223 0.080 0.000 2.044 40 L HA -0.116 4.224 4.340 0.001 0.000 0.205 40 L C 2.728 179.665 176.870 0.111 0.000 1.075 40 L CA 1.260 56.175 54.840 0.125 0.000 0.747 40 L CB -0.439 41.669 42.059 0.083 0.000 0.903 40 L HN 0.271 nan 8.230 nan 0.000 0.435 41 R N 0.698 121.237 120.500 0.064 0.000 2.134 41 R HA -0.211 4.129 4.340 0.001 0.000 0.248 41 R C 2.329 178.652 176.300 0.039 0.000 1.143 41 R CA 1.872 57.995 56.100 0.039 0.000 0.957 41 R CB -0.365 29.951 30.300 0.025 0.000 0.867 41 R HN 0.301 nan 8.270 nan 0.000 0.441 42 R N -2.019 118.515 120.500 0.057 0.000 2.052 42 R HA -0.082 4.258 4.340 0.001 0.000 0.226 42 R C 2.323 178.670 176.300 0.077 0.000 1.145 42 R CA 1.398 57.529 56.100 0.053 0.000 0.952 42 R CB -0.798 29.534 30.300 0.054 0.000 0.847 42 R HN 0.324 nan 8.270 nan 0.000 0.431 43 Y N 1.900 122.190 120.300 -0.017 0.000 2.271 43 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 43 Y C 1.868 177.758 175.900 -0.017 0.000 1.189 43 Y CA 1.340 59.429 58.100 -0.019 0.000 1.229 43 Y CB -0.036 38.410 38.460 -0.023 0.000 0.973 43 Y HN 0.034 nan 8.280 nan 0.000 0.537 44 I N 0.419 120.934 120.570 -0.091 0.000 2.206 44 I HA -0.234 3.936 4.170 0.001 0.000 0.239 44 I C 2.491 178.525 176.117 -0.138 0.000 1.078 44 I CA 1.501 62.697 61.300 -0.172 0.000 1.367 44 I CB -0.706 37.251 38.000 -0.073 0.000 1.078 44 I HN 0.322 nan 8.210 nan 0.000 0.413 45 E N 1.639 121.797 120.200 -0.070 0.000 2.058 45 E HA -0.309 4.042 4.350 0.001 0.000 0.194 45 E C 1.508 178.068 176.600 -0.067 0.000 0.997 45 E CA 1.286 57.653 56.400 -0.056 0.000 0.801 45 E CB -0.703 28.980 29.700 -0.028 0.000 0.746 45 E HN 0.498 nan 8.360 nan 0.000 0.450 46 E N 0.981 121.144 120.200 -0.062 0.000 2.565 46 E HA 0.034 4.384 4.350 0.001 0.000 0.212 46 E C -0.184 176.351 176.600 -0.107 0.000 1.341 46 E CA 0.050 56.419 56.400 -0.052 0.000 1.236 46 E CB -0.207 29.491 29.700 -0.003 0.000 1.246 46 E HN 0.292 nan 8.360 nan 0.000 0.446 47 I N 0.000 120.491 120.570 -0.131 0.000 0.000 47 I HA 0.000 4.170 4.170 0.001 0.000 0.000 47 I CA 0.000 61.205 61.300 -0.158 0.000 0.000 47 I CB 0.000 37.827 38.000 -0.289 0.000 0.000 47 I HN 0.000 nan 8.210 nan 0.000 0.000