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 3oat_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.400 122.806 120.400 0.010 0.000 2.378 2 K HA 0.247 4.567 4.320 -0.000 0.000 0.288 2 K C -0.281 176.329 176.600 0.017 0.000 1.057 2 K CA 0.025 56.318 56.287 0.010 0.000 0.971 2 K CB 0.674 33.176 32.500 0.004 0.000 0.975 2 K HN 0.431 nan 8.250 nan 0.000 0.475 3 R N 1.354 121.870 120.500 0.025 0.000 2.549 3 R HA 0.076 4.416 4.340 -0.000 0.000 0.259 3 R C 1.466 177.796 176.300 0.051 0.000 1.095 3 R CA 0.187 56.312 56.100 0.041 0.000 1.148 3 R CB 1.082 31.416 30.300 0.057 0.000 1.181 3 R HN 0.919 nan 8.270 nan 0.000 0.571 4 T N -1.706 112.893 114.554 0.076 0.000 2.896 4 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 4 T C 0.847 175.626 174.700 0.131 0.000 1.050 4 T CA 0.566 62.718 62.100 0.087 0.000 1.140 4 T CB -0.084 68.836 68.868 0.086 0.000 0.877 4 T HN 0.403 nan 8.240 nan 0.000 0.457 5 F N 3.500 123.457 119.950 0.012 0.000 2.377 5 F HA 0.460 4.987 4.527 0.000 0.000 0.360 5 F C -0.332 175.477 175.800 0.015 0.000 1.147 5 F CA -1.153 56.856 58.000 0.015 0.000 1.170 5 F CB 0.373 39.381 39.000 0.013 0.000 1.339 5 F HN 0.005 nan 8.300 nan 0.000 0.552 6 Q N 7.918 127.460 119.800 -0.431 0.000 2.368 6 Q HA 0.345 4.685 4.340 -0.000 0.000 0.256 6 Q C -2.263 173.314 176.000 -0.705 0.000 0.980 6 Q CA -2.026 53.509 55.803 -0.446 0.000 0.887 6 Q CB 1.131 29.746 28.738 -0.204 0.000 1.221 6 Q HN 0.476 nan 8.270 nan 0.000 0.458 7 P HA 0.363 nan 4.420 nan 0.000 0.281 7 P C -0.843 176.293 177.300 -0.273 0.000 1.249 7 P CA -0.470 62.178 63.100 -0.753 0.000 0.810 7 P CB 1.421 32.827 31.700 -0.490 0.000 1.008 8 S N 0.859 116.483 115.700 -0.127 0.000 2.561 8 S HA 0.092 4.562 4.470 -0.000 0.000 0.292 8 S C 0.158 174.761 174.600 0.006 0.000 1.107 8 S CA -0.425 57.744 58.200 -0.052 0.000 0.969 8 S CB 0.669 63.833 63.200 -0.061 0.000 1.150 8 S HN 0.245 nan 8.310 nan 0.000 0.451 9 V N 6.108 126.034 119.914 0.021 0.000 2.548 9 V HA 0.072 4.192 4.120 -0.000 0.000 0.249 9 V C 1.929 178.041 176.094 0.031 0.000 1.055 9 V CA 2.107 64.433 62.300 0.044 0.000 1.065 9 V CB -0.475 31.374 31.823 0.044 0.000 0.681 9 V HN 0.889 nan 8.190 nan 0.000 0.462 10 L N 0.982 122.212 121.223 0.013 0.000 2.042 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 10 L C 2.494 179.364 176.870 -0.001 0.000 1.076 10 L CA 2.211 57.054 54.840 0.006 0.000 0.749 10 L CB -0.827 41.230 42.059 -0.003 0.000 0.893 10 L HN 0.321 nan 8.230 nan 0.000 0.432 11 K N -0.670 119.726 120.400 -0.006 0.000 2.137 11 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 11 K C 2.115 178.700 176.600 -0.025 0.000 1.052 11 K CA 1.036 57.308 56.287 -0.024 0.000 0.961 11 K CB -0.148 32.336 32.500 -0.028 0.000 0.741 11 K HN 0.421 nan 8.250 nan 0.000 0.452 12 R N 1.954 122.480 120.500 0.042 0.000 2.096 12 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 12 R C 1.371 177.714 176.300 0.072 0.000 1.139 12 R CA 2.300 58.474 56.100 0.124 0.000 0.952 12 R CB -0.540 29.870 30.300 0.183 0.000 0.854 12 R HN 0.211 nan 8.270 nan 0.000 0.436 13 N N -0.578 118.153 118.700 0.052 0.000 2.457 13 N HA -0.016 4.724 4.740 -0.000 0.000 0.180 13 N C 1.728 177.244 175.510 0.009 0.000 1.050 13 N CA 0.411 53.490 53.050 0.049 0.000 0.906 13 N CB 0.071 38.590 38.487 0.053 0.000 0.968 13 N HN 0.297 nan 8.380 nan 0.000 0.445 14 R N -0.095 120.387 120.500 -0.030 0.000 2.112 14 R HA 0.170 4.510 4.340 -0.000 0.000 0.216 14 R C 1.844 178.078 176.300 -0.109 0.000 1.080 14 R CA 0.676 56.746 56.100 -0.050 0.000 0.996 14 R CB 0.165 30.438 30.300 -0.045 0.000 0.902 14 R HN 0.046 nan 8.270 nan 0.000 0.449 15 S N -0.813 114.750 115.700 -0.228 0.000 2.406 15 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 15 S C 0.729 175.054 174.600 -0.459 0.000 1.030 15 S CA 0.853 58.797 58.200 -0.427 0.000 0.958 15 S CB 0.149 62.937 63.200 -0.687 0.000 0.811 15 S HN 0.481 nan 8.310 nan 0.000 0.489 16 H N -0.532 118.555 119.070 0.028 0.000 3.233 16 H HA 0.382 4.938 4.556 -0.000 0.000 0.263 16 H C 1.056 176.404 175.328 0.032 0.000 1.168 16 H CA -0.189 55.873 56.048 0.024 0.000 1.159 16 H CB -0.003 29.778 29.762 0.032 0.000 1.593 16 H HN 0.284 nan 8.280 nan 0.000 0.580 17 G N 0.212 109.074 108.800 0.104 0.000 2.720 17 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.237 17 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.237 17 G C 0.698 175.672 174.900 0.123 0.000 1.239 17 G CA -0.203 44.970 45.100 0.120 0.000 0.847 17 G HN 0.393 nan 8.290 nan 0.000 0.593 18 F N 0.656 120.628 119.950 0.036 0.000 2.154 18 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 18 F C 2.711 178.523 175.800 0.020 0.000 1.087 18 F CA 1.919 59.935 58.000 0.027 0.000 1.274 18 F CB 0.146 39.159 39.000 0.021 0.000 1.009 18 F HN 0.425 nan 8.300 nan 0.000 0.485 19 R N -0.051 120.530 120.500 0.135 0.000 2.100 19 R HA 0.077 4.417 4.340 -0.000 0.000 0.220 19 R C 2.464 178.718 176.300 -0.077 0.000 1.091 19 R CA 0.879 56.997 56.100 0.029 0.000 0.986 19 R CB -0.756 29.628 30.300 0.140 0.000 0.888 19 R HN 0.360 nan 8.270 nan 0.000 0.444 20 A N 1.242 124.040 122.820 -0.038 0.000 1.972 20 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 20 A C 2.132 179.667 177.584 -0.082 0.000 1.169 20 A CA 1.213 53.222 52.037 -0.046 0.000 0.635 20 A CB -0.297 18.685 19.000 -0.029 0.000 0.810 20 A HN 0.112 nan 8.150 nan 0.000 0.446 21 R N -1.778 118.646 120.500 -0.125 0.000 2.075 21 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 21 R C 1.905 178.075 176.300 -0.217 0.000 1.126 21 R CA 1.611 57.618 56.100 -0.155 0.000 0.963 21 R CB -0.323 29.867 30.300 -0.183 0.000 0.858 21 R HN 0.402 nan 8.270 nan 0.000 0.435 22 M N -0.352 119.038 119.600 -0.351 0.000 2.700 22 M HA 0.090 4.570 4.480 -0.000 0.000 0.249 22 M C 0.984 177.189 176.300 -0.159 0.000 1.082 22 M CA 0.646 55.740 55.300 -0.343 0.000 1.077 22 M CB 0.132 32.424 32.600 -0.513 0.000 1.477 22 M HN 0.190 nan 8.290 nan 0.000 0.529 23 A N -1.981 120.769 122.820 -0.117 0.000 2.345 23 A HA 0.357 4.677 4.320 -0.000 0.000 0.225 23 A C 0.715 178.269 177.584 -0.049 0.000 1.243 23 A CA 0.344 52.342 52.037 -0.065 0.000 0.875 23 A CB 0.063 19.033 19.000 -0.050 0.000 0.929 23 A HN 0.363 nan 8.150 nan 0.000 0.502 24 T N -1.561 112.959 114.554 -0.056 0.000 3.291 24 T HA 0.313 4.663 4.350 -0.000 0.000 0.344 24 T C 0.539 175.216 174.700 -0.039 0.000 1.293 24 T CA -0.248 61.828 62.100 -0.040 0.000 1.108 24 T CB 1.354 70.202 68.868 -0.034 0.000 1.231 24 T HN 0.102 nan 8.240 nan 0.000 0.474 25 K N 3.711 124.094 120.400 -0.028 0.000 2.117 25 K HA -0.198 4.122 4.320 -0.000 0.000 0.215 25 K C 1.490 178.074 176.600 -0.026 0.000 1.053 25 K CA 2.911 59.183 56.287 -0.024 0.000 0.935 25 K CB -0.452 32.038 32.500 -0.017 0.000 0.719 25 K HN 0.713 nan 8.250 nan 0.000 0.460 26 N N -1.557 117.128 118.700 -0.024 0.000 2.376 26 N HA 0.005 4.745 4.740 -0.000 0.000 0.177 26 N C 1.738 177.231 175.510 -0.028 0.000 1.024 26 N CA 0.508 53.545 53.050 -0.021 0.000 0.893 26 N CB -0.107 38.371 38.487 -0.014 0.000 0.980 26 N HN 0.401 nan 8.380 nan 0.000 0.439 27 G N 1.615 110.392 108.800 -0.039 0.000 2.418 27 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 27 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 27 G C 1.575 176.430 174.900 -0.074 0.000 1.158 27 G CA 0.409 45.476 45.100 -0.055 0.000 0.771 27 G HN 0.227 nan 8.290 nan 0.000 0.545 28 R N -0.135 120.320 120.500 -0.074 0.000 2.189 28 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 28 R C 2.685 178.956 176.300 -0.047 0.000 1.092 28 R CA 0.899 56.953 56.100 -0.077 0.000 0.989 28 R CB -0.122 30.139 30.300 -0.064 0.000 0.876 28 R HN 0.474 nan 8.270 nan 0.000 0.457 29 Q N -0.112 119.668 119.800 -0.034 0.000 2.187 29 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 29 Q C 2.156 178.146 176.000 -0.018 0.000 0.957 29 Q CA 0.980 56.771 55.803 -0.020 0.000 0.857 29 Q CB 0.214 28.943 28.738 -0.015 0.000 0.929 29 Q HN 0.155 nan 8.270 nan 0.000 0.453 30 V N 1.454 121.355 119.914 -0.022 0.000 2.287 30 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 30 V C 2.227 178.313 176.094 -0.013 0.000 1.053 30 V CA 1.569 63.860 62.300 -0.016 0.000 1.027 30 V CB -0.523 31.290 31.823 -0.017 0.000 0.646 30 V HN 0.357 nan 8.190 nan 0.000 0.447 31 L N -0.193 121.014 121.223 -0.027 0.000 2.093 31 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 31 L C 2.715 179.588 176.870 0.005 0.000 1.085 31 L CA 1.451 56.285 54.840 -0.011 0.000 0.755 31 L CB -0.757 41.276 42.059 -0.044 0.000 0.904 31 L HN 0.386 nan 8.230 nan 0.000 0.435 32 A N 0.176 122.994 122.820 -0.004 0.000 1.873 32 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 32 A C 2.370 179.957 177.584 0.005 0.000 1.186 32 A CA 1.261 53.300 52.037 0.003 0.000 0.616 32 A CB -0.431 18.567 19.000 -0.002 0.000 0.823 32 A HN 0.289 nan 8.150 nan 0.000 0.442 33 R N -0.827 119.674 120.500 0.001 0.000 2.097 33 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 33 R C 2.517 178.820 176.300 0.005 0.000 1.135 33 R CA 1.804 57.905 56.100 0.002 0.000 0.934 33 R CB -0.415 29.884 30.300 -0.001 0.000 0.846 33 R HN 0.466 nan 8.270 nan 0.000 0.431 34 R N 0.334 120.838 120.500 0.007 0.000 2.096 34 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 34 R C 2.470 178.779 176.300 0.016 0.000 1.139 34 R CA 1.505 57.612 56.100 0.012 0.000 0.952 34 R CB -0.175 30.135 30.300 0.017 0.000 0.854 34 R HN 0.188 nan 8.270 nan 0.000 0.436 35 R N -0.350 120.163 120.500 0.021 0.000 2.096 35 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 35 R C 2.211 178.521 176.300 0.017 0.000 1.127 35 R CA 1.256 57.370 56.100 0.025 0.000 0.968 35 R CB -0.226 30.093 30.300 0.032 0.000 0.861 35 R HN 0.232 nan 8.270 nan 0.000 0.440 36 A N 1.314 124.141 122.820 0.012 0.000 1.845 36 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 36 A C 1.965 179.553 177.584 0.007 0.000 1.195 36 A CA 1.495 53.537 52.037 0.008 0.000 0.616 36 A CB -0.495 18.508 19.000 0.006 0.000 0.832 36 A HN 0.217 nan 8.150 nan 0.000 0.443 37 K N -0.859 119.545 120.400 0.006 0.000 2.444 37 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 37 K C 0.946 177.549 176.600 0.004 0.000 1.045 37 K CA 0.905 57.194 56.287 0.004 0.000 0.934 37 K CB -0.611 31.890 32.500 0.002 0.000 0.756 37 K HN 0.940 nan 8.250 nan 0.000 0.477 38 G N 1.186 109.991 108.800 0.007 0.000 2.176 38 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 38 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 38 G C -0.192 174.712 174.900 0.008 0.000 1.024 38 G CA 0.422 45.526 45.100 0.008 0.000 0.755 38 G HN 0.353 nan 8.290 nan 0.000 0.507 39 R N -0.298 120.208 120.500 0.010 0.000 2.698 39 R HA 0.503 4.843 4.340 -0.000 0.000 0.266 39 R C 1.804 178.112 176.300 0.012 0.000 1.026 39 R CA 1.094 57.200 56.100 0.009 0.000 1.102 39 R CB 0.391 30.698 30.300 0.012 0.000 0.978 39 R HN 0.572 nan 8.270 nan 0.000 0.436 40 A N 3.893 126.718 122.820 0.009 0.000 1.975 40 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 40 A C 0.362 177.954 177.584 0.014 0.000 1.170 40 A CA 0.991 53.033 52.037 0.009 0.000 0.656 40 A CB 0.122 19.125 19.000 0.004 0.000 0.821 40 A HN 0.592 nan 8.150 nan 0.000 0.449 41 R N 0.728 121.238 120.500 0.016 0.000 2.564 41 R HA 0.311 4.651 4.340 -0.000 0.000 0.282 41 R C 0.059 176.382 176.300 0.039 0.000 1.573 41 R CA -0.571 55.544 56.100 0.024 0.000 1.588 41 R CB 0.651 30.961 30.300 0.016 0.000 1.154 41 R HN 0.154 nan 8.270 nan 0.000 0.606 42 L N 0.358 121.616 121.223 0.059 0.000 2.198 42 L HA -0.307 4.033 4.340 -0.000 0.000 0.218 42 L C 1.662 178.587 176.870 0.092 0.000 1.084 42 L CA 2.532 57.422 54.840 0.084 0.000 0.779 42 L CB -1.222 40.923 42.059 0.144 0.000 0.890 42 L HN 0.625 nan 8.230 nan 0.000 0.439 43 T N -7.064 107.549 114.554 0.099 0.000 3.417 43 T HA 0.343 4.693 4.350 -0.000 0.000 0.279 43 T C 0.365 175.119 174.700 0.090 0.000 0.918 43 T CA 0.274 62.442 62.100 0.115 0.000 1.005 43 T CB 1.421 70.410 68.868 0.202 0.000 1.212 43 T HN -0.142 nan 8.240 nan 0.000 0.510 44 V N 1.223 121.180 119.914 0.073 0.000 3.090 44 V HA 0.149 4.269 4.120 -0.000 0.000 0.448 44 V C -0.431 175.703 176.094 0.066 0.000 0.682 44 V CA 0.080 62.417 62.300 0.061 0.000 1.983 44 V CB -0.788 31.076 31.823 0.069 0.000 2.463 44 V HN 0.929 nan 8.190 nan 0.000 0.491 45 S N 3.285 119.012 115.700 0.044 0.000 3.576 45 S HA 0.549 5.019 4.470 -0.000 0.000 0.321 45 S C -0.253 174.361 174.600 0.023 0.000 1.174 45 S CA -0.398 57.821 58.200 0.031 0.000 1.102 45 S CB 1.411 64.616 63.200 0.009 0.000 1.467 45 S HN 0.828 nan 8.310 nan 0.000 0.701 46 K N 0.000 120.406 120.400 0.010 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.292 56.287 0.008 0.000 0.838 46 K CB 0.000 32.501 32.500 0.001 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543