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 1nkz_1_C DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.496 175.510 -0.023 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 3 Q N 0.532 120.311 119.800 -0.034 0.000 2.188 3 Q HA 0.376 4.713 4.340 -0.004 0.000 0.212 3 Q C 1.401 177.342 176.000 -0.097 0.000 0.846 3 Q CA 0.409 56.166 55.803 -0.076 0.000 0.989 3 Q CB 0.458 29.136 28.738 -0.100 0.000 1.114 3 Q HN 0.483 nan 8.270 nan 0.000 0.488 4 G N 1.334 110.113 108.800 -0.034 0.000 2.535 4 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.218 4 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.218 4 G C 1.272 176.179 174.900 0.011 0.000 1.122 4 G CA 0.278 45.387 45.100 0.014 0.000 0.769 4 G HN 0.220 nan 8.290 nan 0.000 0.549 5 K N -0.232 120.146 120.400 -0.037 0.000 2.458 5 K HA 0.156 4.474 4.320 -0.004 0.000 0.194 5 K C 1.809 178.336 176.600 -0.122 0.000 1.024 5 K CA -0.333 55.931 56.287 -0.039 0.000 1.108 5 K CB 0.176 32.659 32.500 -0.028 0.000 0.846 5 K HN 0.312 nan 8.250 nan 0.000 0.518 6 I N 0.218 120.609 120.570 -0.299 0.000 2.264 6 I HA -0.214 3.953 4.170 -0.004 0.000 0.248 6 I C 1.093 176.934 176.117 -0.458 0.000 1.111 6 I CA 1.557 62.558 61.300 -0.498 0.000 1.382 6 I CB -0.087 37.428 38.000 -0.808 0.000 1.060 6 I HN 0.207 nan 8.210 nan 0.000 0.418 7 W N 0.191 121.493 121.300 0.003 0.000 3.180 7 W HA 0.074 4.731 4.660 -0.005 0.000 0.254 7 W C 2.383 178.904 176.519 0.003 0.000 1.318 7 W CA 0.630 57.977 57.345 0.003 0.000 1.608 7 W CB -0.918 28.544 29.460 0.004 0.000 1.124 7 W HN 0.212 nan 8.180 nan 0.000 0.694 8 T N -2.703 111.925 114.554 0.124 0.000 3.055 8 T HA -0.112 4.236 4.350 -0.004 0.000 0.265 8 T C 1.476 176.206 174.700 0.050 0.000 1.111 8 T CA 1.404 63.550 62.100 0.077 0.000 1.118 8 T CB -0.592 68.299 68.868 0.040 0.000 0.909 8 T HN 0.125 nan 8.240 nan 0.000 0.501 9 V N -2.085 117.843 119.914 0.024 0.000 3.090 9 V HA 0.496 4.614 4.120 -0.004 0.000 0.237 9 V C 0.730 176.841 176.094 0.028 0.000 1.209 9 V CA -0.465 61.839 62.300 0.006 0.000 1.209 9 V CB -0.030 31.773 31.823 -0.034 0.000 0.971 9 V HN 0.233 nan 8.190 nan 0.000 0.477 10 V N 3.458 123.393 119.914 0.035 0.000 2.407 10 V HA 0.414 4.531 4.120 -0.004 0.000 0.278 10 V C 0.080 176.338 176.094 0.273 0.000 1.037 10 V CA -0.325 62.041 62.300 0.110 0.000 0.900 10 V CB 0.892 32.731 31.823 0.026 0.000 0.983 10 V HN 0.554 nan 8.190 nan 0.000 0.459 11 N N 8.182 127.001 118.700 0.197 0.000 2.438 11 N HA 0.111 4.848 4.740 -0.004 0.000 0.267 11 N C -1.158 174.473 175.510 0.202 0.000 1.222 11 N CA -1.673 51.480 53.050 0.172 0.000 0.930 11 N CB 1.346 39.889 38.487 0.094 0.000 1.083 11 N HN 0.328 nan 8.380 nan 0.000 0.476 12 P HA -0.092 nan 4.420 nan 0.000 0.222 12 P C 0.736 177.957 177.300 -0.132 0.000 1.147 12 P CA 0.748 63.744 63.100 -0.173 0.000 0.790 12 P CB 0.107 31.505 31.700 -0.503 0.000 0.780 13 A N -0.033 122.755 122.820 -0.053 0.000 2.024 13 A HA -0.149 4.168 4.320 -0.004 0.000 0.220 13 A C 2.070 179.648 177.584 -0.011 0.000 1.164 13 A CA 1.464 53.478 52.037 -0.038 0.000 0.643 13 A CB -0.973 18.017 19.000 -0.017 0.000 0.806 13 A HN 0.084 nan 8.150 nan 0.000 0.451 14 I N -1.247 119.339 120.570 0.026 0.000 2.810 14 I HA 0.048 4.215 4.170 -0.004 0.000 0.262 14 I C 2.619 178.781 176.117 0.074 0.000 1.131 14 I CA 1.129 62.457 61.300 0.046 0.000 1.453 14 I CB -1.977 36.060 38.000 0.061 0.000 1.161 14 I HN 0.271 nan 8.210 nan 0.000 0.444 15 G N 1.609 110.494 108.800 0.142 0.000 2.418 15 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.217 15 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.217 15 G C 1.815 176.818 174.900 0.172 0.000 1.158 15 G CA 0.494 45.751 45.100 0.260 0.000 0.771 15 G HN 0.283 nan 8.290 nan 0.000 0.545 16 I N 1.411 121.971 120.570 -0.016 0.000 2.202 16 I HA -0.085 4.082 4.170 -0.004 0.000 0.242 16 I C -0.146 175.968 176.117 -0.006 0.000 1.091 16 I CA 0.900 62.161 61.300 -0.065 0.000 1.368 16 I CB -0.856 37.011 38.000 -0.221 0.000 1.058 16 I HN 0.144 nan 8.210 nan 0.000 0.410 17 P HA -0.167 nan 4.420 nan 0.000 0.215 17 P C 1.491 178.809 177.300 0.030 0.000 1.153 17 P CA 1.782 64.886 63.100 0.007 0.000 0.853 17 P CB -0.048 31.653 31.700 0.002 0.000 0.788 18 A N -0.577 122.272 122.820 0.048 0.000 1.902 18 A HA -0.190 4.127 4.320 -0.004 0.000 0.217 18 A C 2.154 179.776 177.584 0.063 0.000 1.181 18 A CA 1.558 53.628 52.037 0.056 0.000 0.623 18 A CB -1.675 17.366 19.000 0.068 0.000 0.818 18 A HN 0.165 nan 8.150 nan 0.000 0.443 19 L N -0.155 121.119 121.223 0.085 0.000 1.989 19 L HA -0.140 4.198 4.340 -0.004 0.000 0.211 19 L C 2.331 179.238 176.870 0.061 0.000 1.071 19 L CA 1.861 56.753 54.840 0.087 0.000 0.749 19 L CB -0.535 41.601 42.059 0.128 0.000 0.890 19 L HN 0.413 nan 8.230 nan 0.000 0.431 20 L N -0.824 120.427 121.223 0.048 0.000 2.017 20 L HA -0.110 4.227 4.340 -0.004 0.000 0.208 20 L C 2.540 179.430 176.870 0.034 0.000 1.073 20 L CA 1.306 56.167 54.840 0.035 0.000 0.745 20 L CB -1.436 40.635 42.059 0.020 0.000 0.894 20 L HN 0.467 nan 8.230 nan 0.000 0.432 21 G N -1.010 107.809 108.800 0.032 0.000 2.402 21 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.216 21 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.216 21 G C 1.737 176.659 174.900 0.036 0.000 1.162 21 G CA 0.875 45.993 45.100 0.031 0.000 0.777 21 G HN 0.332 nan 8.290 nan 0.000 0.539 22 S N 0.015 115.739 115.700 0.040 0.000 2.368 22 S HA -0.104 4.364 4.470 -0.004 0.000 0.225 22 S C 2.506 177.133 174.600 0.044 0.000 1.030 22 S CA 1.113 59.337 58.200 0.041 0.000 0.999 22 S CB -0.272 62.954 63.200 0.043 0.000 0.844 22 S HN 0.173 nan 8.310 nan 0.000 0.459 23 V N 1.814 121.756 119.914 0.047 0.000 2.332 23 V HA -0.192 3.925 4.120 -0.004 0.000 0.248 23 V C 2.495 178.621 176.094 0.054 0.000 1.055 23 V CA 2.112 64.442 62.300 0.050 0.000 1.038 23 V CB -1.262 30.590 31.823 0.049 0.000 0.651 23 V HN 0.519 nan 8.190 nan 0.000 0.450 24 T N -0.304 114.279 114.554 0.048 0.000 2.777 24 T HA -0.130 4.217 4.350 -0.004 0.000 0.266 24 T C 1.949 176.682 174.700 0.055 0.000 1.040 24 T CA 1.468 63.597 62.100 0.048 0.000 1.141 24 T CB -0.145 68.744 68.868 0.036 0.000 0.868 24 T HN 0.282 nan 8.240 nan 0.000 0.444 25 V N 1.467 121.411 119.914 0.050 0.000 2.343 25 V HA -0.133 3.985 4.120 -0.004 0.000 0.247 25 V C 2.368 178.500 176.094 0.065 0.000 1.051 25 V CA 1.398 63.729 62.300 0.052 0.000 1.036 25 V CB -0.606 31.243 31.823 0.042 0.000 0.654 25 V HN 0.488 nan 8.190 nan 0.000 0.451 26 I N 0.477 121.085 120.570 0.063 0.000 2.208 26 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 26 I C 2.671 178.847 176.117 0.097 0.000 1.097 26 I CA 1.576 62.916 61.300 0.067 0.000 1.363 26 I CB -0.618 37.415 38.000 0.054 0.000 1.051 26 I HN 0.296 nan 8.210 nan 0.000 0.413 27 A N 0.971 123.862 122.820 0.117 0.000 1.902 27 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 27 A C 2.296 180.056 177.584 0.293 0.000 1.181 27 A CA 1.546 53.702 52.037 0.199 0.000 0.623 27 A CB -0.817 18.288 19.000 0.174 0.000 0.818 27 A HN 0.387 nan 8.150 nan 0.000 0.443 28 I N -0.396 120.279 120.570 0.175 0.000 2.179 28 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 28 I C 2.390 178.616 176.117 0.182 0.000 1.088 28 I CA 1.174 62.571 61.300 0.162 0.000 1.357 28 I CB -0.334 37.720 38.000 0.090 0.000 1.051 28 I HN 0.295 nan 8.210 nan 0.000 0.409 29 L N -0.187 121.115 121.223 0.131 0.000 2.046 29 L HA -0.207 4.131 4.340 -0.004 0.000 0.208 29 L C 2.578 179.513 176.870 0.108 0.000 1.077 29 L CA 1.047 55.949 54.840 0.103 0.000 0.747 29 L CB -0.625 41.476 42.059 0.071 0.000 0.896 29 L HN 0.097 nan 8.230 nan 0.000 0.432 30 V N -0.752 119.227 119.914 0.109 0.000 2.343 30 V HA -0.309 3.808 4.120 -0.004 0.000 0.247 30 V C 2.345 178.464 176.094 0.042 0.000 1.051 30 V CA 1.864 64.193 62.300 0.049 0.000 1.036 30 V CB -0.756 31.071 31.823 0.007 0.000 0.654 30 V HN 0.423 nan 8.190 nan 0.000 0.451 31 H N -0.121 119.026 119.070 0.129 0.000 2.290 31 H HA -0.140 4.413 4.556 -0.005 0.000 0.298 31 H C 2.173 177.618 175.328 0.196 0.000 1.087 31 H CA 2.135 58.318 56.048 0.224 0.000 1.291 31 H CB -0.368 29.551 29.762 0.262 0.000 1.369 31 H HN 0.261 nan 8.280 nan 0.000 0.492 32 L N -0.349 121.014 121.223 0.232 0.000 2.083 32 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 32 L C 2.727 179.644 176.870 0.078 0.000 1.083 32 L CA 0.810 55.720 54.840 0.117 0.000 0.752 32 L CB -0.534 41.585 42.059 0.100 0.000 0.899 32 L HN 0.352 nan 8.230 nan 0.000 0.433 33 A N 0.563 123.444 122.820 0.102 0.000 1.877 33 A HA -0.181 4.136 4.320 -0.004 0.000 0.216 33 A C 2.205 179.872 177.584 0.138 0.000 1.186 33 A CA 1.593 53.712 52.037 0.137 0.000 0.620 33 A CB -0.656 18.388 19.000 0.074 0.000 0.822 33 A HN 0.345 nan 8.150 nan 0.000 0.443 34 I N -0.832 119.780 120.570 0.070 0.000 2.286 34 I HA -0.218 3.949 4.170 -0.004 0.000 0.248 34 I C 2.393 178.489 176.117 -0.034 0.000 1.115 34 I CA 1.049 62.355 61.300 0.011 0.000 1.392 34 I CB -0.262 37.720 38.000 -0.030 0.000 1.065 34 I HN 0.374 nan 8.210 nan 0.000 0.418 35 L N 0.199 121.407 121.223 -0.026 0.000 2.083 35 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 35 L C 2.395 179.081 176.870 -0.307 0.000 1.083 35 L CA 1.885 56.495 54.840 -0.384 0.000 0.752 35 L CB -0.442 41.251 42.059 -0.610 0.000 0.899 35 L HN 0.057 nan 8.230 nan 0.000 0.433 36 S N -1.812 113.769 115.700 -0.199 0.000 2.496 36 S HA 0.031 4.498 4.470 -0.004 0.000 0.224 36 S C 1.069 175.375 174.600 -0.491 0.000 0.996 36 S CA 0.376 58.400 58.200 -0.293 0.000 0.927 36 S CB -0.285 62.770 63.200 -0.242 0.000 0.774 36 S HN 0.558 nan 8.310 nan 0.000 0.524 37 H N 0.918 119.903 119.070 -0.142 0.000 2.767 37 H HA 0.247 4.801 4.556 -0.002 0.000 0.260 37 H C 0.215 175.442 175.328 -0.168 0.000 1.172 37 H CA 0.197 56.173 56.048 -0.121 0.000 1.048 37 H CB 0.472 30.184 29.762 -0.084 0.000 1.697 37 H HN 0.400 nan 8.280 nan 0.000 0.606 38 T N -2.288 112.137 114.554 -0.216 0.000 2.906 38 T HA 0.213 4.560 4.350 -0.004 0.000 0.295 38 T C 1.364 175.890 174.700 -0.289 0.000 1.075 38 T CA -0.351 61.543 62.100 -0.343 0.000 1.005 38 T CB 2.318 70.641 68.868 -0.907 0.000 1.136 38 T HN 0.056 nan 8.240 nan 0.000 0.498 39 T N -1.967 112.484 114.554 -0.172 0.000 3.035 39 T HA 0.009 4.356 4.350 -0.004 0.000 0.259 39 T C 1.695 176.390 174.700 -0.008 0.000 1.078 39 T CA 0.348 62.407 62.100 -0.069 0.000 1.132 39 T CB -0.419 68.466 68.868 0.028 0.000 0.900 39 T HN 0.849 nan 8.240 nan 0.000 0.480 40 W N -0.172 121.148 121.300 0.033 0.000 2.518 40 W HA 0.165 4.825 4.660 0.000 0.000 0.273 40 W C 1.575 178.152 176.519 0.096 0.000 1.247 40 W CA -0.416 56.956 57.345 0.046 0.000 1.288 40 W CB -0.872 28.595 29.460 0.013 0.000 1.107 40 W HN 0.082 nan 8.180 nan 0.000 0.586 41 F N 3.761 123.458 119.950 -0.422 0.000 2.128 41 F HA 0.086 4.612 4.527 -0.002 0.000 0.295 41 F C -0.623 174.925 175.800 -0.421 0.000 1.100 41 F CA -0.162 57.582 58.000 -0.427 0.000 1.260 41 F CB -2.037 36.478 39.000 -0.807 0.000 1.009 41 F HN -0.263 nan 8.300 nan 0.000 0.476 42 P HA -0.147 nan 4.420 nan 0.000 0.215 42 P C 1.655 178.964 177.300 0.016 0.000 1.153 42 P CA 2.500 65.450 63.100 -0.250 0.000 0.853 42 P CB -0.349 31.244 31.700 -0.179 0.000 0.788 43 A N -1.372 121.506 122.820 0.096 0.000 1.978 43 A HA -0.247 4.070 4.320 -0.004 0.000 0.220 43 A C 2.259 179.998 177.584 0.258 0.000 1.170 43 A CA 1.475 53.614 52.037 0.169 0.000 0.636 43 A CB -1.888 17.220 19.000 0.179 0.000 0.810 43 A HN 0.164 nan 8.150 nan 0.000 0.448 44 Y N -0.710 119.701 120.300 0.184 0.000 2.145 44 Y HA -0.221 4.326 4.550 -0.005 0.000 0.286 44 Y C 2.036 178.145 175.900 0.348 0.000 1.145 44 Y CA 1.579 59.826 58.100 0.245 0.000 1.148 44 Y CB -0.458 38.173 38.460 0.284 0.000 0.981 44 Y HN 0.454 nan 8.280 nan 0.000 0.507 45 W N 0.467 121.787 121.300 0.034 0.000 2.381 45 W HA -0.119 4.537 4.660 -0.007 0.000 0.301 45 W C 2.599 179.073 176.519 -0.075 0.000 1.205 45 W CA 1.400 58.679 57.345 -0.111 0.000 1.285 45 W CB -1.453 27.983 29.460 -0.041 0.000 1.133 45 W HN 0.209 nan 8.180 nan 0.000 0.521 46 Q N 0.379 120.311 119.800 0.221 0.000 2.135 46 Q HA 0.027 4.364 4.340 -0.004 0.000 0.204 46 Q C 1.745 177.794 176.000 0.081 0.000 0.981 46 Q CA 2.231 58.108 55.803 0.123 0.000 0.856 46 Q CB -0.711 28.090 28.738 0.105 0.000 0.902 46 Q HN 0.217 nan 8.270 nan 0.000 0.425 47 G N -1.360 107.494 108.800 0.089 0.000 2.582 47 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.288 47 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.288 47 G C 0.927 175.862 174.900 0.060 0.000 1.247 47 G CA 0.664 45.803 45.100 0.065 0.000 0.972 47 G HN 1.458 nan 8.290 nan 0.000 0.557 48 G N -2.443 106.383 108.800 0.044 0.000 2.168 48 G HA2 0.140 4.097 3.960 -0.004 0.000 0.263 48 G HA3 0.140 4.097 3.960 -0.004 0.000 0.263 48 G C 1.368 176.292 174.900 0.041 0.000 0.977 48 G CA 1.870 46.992 45.100 0.037 0.000 0.659 48 G HN 2.463 nan 8.290 nan 0.000 0.533 49 V N -2.466 117.480 119.914 0.052 0.000 2.953 49 V HA 0.891 5.008 4.120 -0.004 0.000 0.304 49 V C 0.789 176.908 176.094 0.042 0.000 1.073 49 V CA 0.655 62.987 62.300 0.052 0.000 1.064 49 V CB 1.789 33.653 31.823 0.068 0.000 1.047 49 V HN 0.198 nan 8.190 nan 0.000 0.478 50 K N 2.029 122.451 120.400 0.037 0.000 2.836 50 K HA 0.403 4.721 4.320 -0.004 0.000 0.269 50 K C 0.138 176.754 176.600 0.027 0.000 2.221 50 K CA -0.117 56.188 56.287 0.030 0.000 1.199 50 K CB 0.314 32.828 32.500 0.025 0.000 2.572 50 K HN 0.770 nan 8.250 nan 0.000 0.395 51 K N -0.604 119.810 120.400 0.022 0.000 1.679 51 K HA 0.502 4.819 4.320 -0.004 0.000 0.300 51 K C -1.367 175.243 176.600 0.017 0.000 0.874 51 K CA 0.383 56.681 56.287 0.019 0.000 0.404 51 K CB 1.096 33.605 32.500 0.016 0.000 3.194 51 K HN 0.457 nan 8.250 nan 0.000 1.138 52 A N -0.225 122.604 122.820 0.014 0.000 3.098 52 A HA 0.376 4.693 4.320 -0.004 0.000 0.651 52 A C -1.337 176.254 177.584 0.011 0.000 0.652 52 A CA 0.184 52.229 52.037 0.013 0.000 0.222 52 A CB -1.836 17.172 19.000 0.014 0.000 3.759 52 A HN 1.333 nan 8.150 nan 0.000 0.530 53 A N 0.000 122.826 122.820 0.010 0.000 2.254 53 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 53 A CA 0.000 52.042 52.037 0.009 0.000 0.836 53 A CB 0.000 19.004 19.000 0.007 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486