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 3ohk_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 2.507 122.915 120.400 0.013 0.000 2.477 2 K HA 0.092 4.412 4.320 -0.000 0.000 0.275 2 K C -0.166 176.450 176.600 0.026 0.000 1.054 2 K CA 0.606 56.902 56.287 0.015 0.000 1.135 2 K CB 0.204 32.709 32.500 0.008 0.000 0.854 2 K HN 0.392 nan 8.250 nan 0.000 0.484 3 R N 0.652 121.175 120.500 0.038 0.000 2.893 3 R HA 0.259 4.599 4.340 -0.000 0.000 0.223 3 R C 1.538 177.885 176.300 0.078 0.000 1.433 3 R CA -0.112 56.023 56.100 0.058 0.000 1.063 3 R CB 0.060 30.403 30.300 0.072 0.000 1.758 3 R HN 0.796 nan 8.270 nan 0.000 0.524 4 T N -3.248 111.375 114.554 0.115 0.000 3.014 4 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 4 T C 0.638 175.488 174.700 0.249 0.000 1.078 4 T CA 0.049 62.237 62.100 0.147 0.000 1.135 4 T CB 0.110 69.064 68.868 0.142 0.000 0.895 4 T HN 0.502 nan 8.240 nan 0.000 0.480 5 W N 2.882 124.189 121.300 0.012 0.000 2.387 5 W HA 0.376 5.036 4.660 -0.000 0.000 0.310 5 W C -0.978 175.550 176.519 0.015 0.000 1.181 5 W CA -0.873 56.481 57.345 0.015 0.000 1.333 5 W CB 0.656 30.124 29.460 0.013 0.000 1.286 5 W HN 0.182 nan 8.180 nan 0.000 0.455 6 Q N 6.490 125.961 119.800 -0.547 0.000 2.907 6 Q HA 0.248 4.588 4.340 -0.000 0.000 0.262 6 Q C -2.198 173.331 176.000 -0.785 0.000 0.997 6 Q CA -1.722 53.785 55.803 -0.494 0.000 0.797 6 Q CB 0.825 29.412 28.738 -0.252 0.000 1.228 6 Q HN 0.339 nan 8.270 nan 0.000 0.466 7 P HA 0.073 nan 4.420 nan 0.000 0.265 7 P C -0.380 176.667 177.300 -0.422 0.000 1.193 7 P CA 0.160 62.708 63.100 -0.919 0.000 0.765 7 P CB 0.498 31.961 31.700 -0.394 0.000 0.823 8 N N 1.141 119.657 118.700 -0.308 0.000 2.542 8 N HA 0.208 4.948 4.740 -0.000 0.000 0.288 8 N C 0.618 176.087 175.510 -0.068 0.000 1.115 8 N CA -0.718 52.238 53.050 -0.156 0.000 0.924 8 N CB 0.934 39.324 38.487 -0.162 0.000 1.526 8 N HN -0.091 nan 8.380 nan 0.000 0.515 9 R N 1.439 121.925 120.500 -0.024 0.000 2.091 9 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 9 R C 2.100 178.410 176.300 0.018 0.000 1.136 9 R CA 1.470 57.581 56.100 0.019 0.000 0.959 9 R CB -0.142 30.171 30.300 0.022 0.000 0.856 9 R HN 0.577 nan 8.270 nan 0.000 0.437 10 R N 0.562 121.060 120.500 -0.004 0.000 2.075 10 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 10 R C 1.925 178.220 176.300 -0.008 0.000 1.126 10 R CA 1.704 57.803 56.100 -0.003 0.000 0.963 10 R CB -0.052 30.241 30.300 -0.012 0.000 0.858 10 R HN -0.063 nan 8.270 nan 0.000 0.435 11 K N 0.925 121.310 120.400 -0.025 0.000 2.032 11 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 11 K C 2.068 178.653 176.600 -0.024 0.000 1.048 11 K CA 1.802 58.066 56.287 -0.038 0.000 0.927 11 K CB -0.288 32.174 32.500 -0.063 0.000 0.712 11 K HN 0.072 nan 8.250 nan 0.000 0.441 12 R N -0.428 120.094 120.500 0.037 0.000 2.083 12 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 12 R C 2.122 178.472 176.300 0.084 0.000 1.137 12 R CA 1.723 57.903 56.100 0.134 0.000 0.951 12 R CB -0.524 29.903 30.300 0.212 0.000 0.851 12 R HN 0.321 nan 8.270 nan 0.000 0.434 13 A N 0.368 123.226 122.820 0.063 0.000 1.897 13 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 13 A C 2.009 179.611 177.584 0.030 0.000 1.181 13 A CA 1.428 53.503 52.037 0.064 0.000 0.620 13 A CB -0.309 18.724 19.000 0.055 0.000 0.821 13 A HN 0.171 nan 8.150 nan 0.000 0.443 14 K N -0.592 119.806 120.400 -0.002 0.000 2.152 14 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 14 K C 1.926 178.489 176.600 -0.062 0.000 1.048 14 K CA 2.076 58.350 56.287 -0.022 0.000 0.933 14 K CB -0.397 32.085 32.500 -0.030 0.000 0.721 14 K HN 0.518 nan 8.250 nan 0.000 0.447 15 T N -0.979 113.493 114.554 -0.136 0.000 2.980 15 T HA 0.051 4.401 4.350 -0.000 0.000 0.239 15 T C 0.941 175.464 174.700 -0.295 0.000 1.011 15 T CA 0.668 62.591 62.100 -0.295 0.000 1.171 15 T CB -0.059 68.463 68.868 -0.576 0.000 0.873 15 T HN 0.246 nan 8.240 nan 0.000 0.431 16 H N 0.553 119.657 119.070 0.057 0.000 2.586 16 H HA 0.378 4.934 4.556 -0.000 0.000 0.273 16 H C 1.363 176.724 175.328 0.056 0.000 0.997 16 H CA -0.311 55.767 56.048 0.050 0.000 1.177 16 H CB -0.433 29.365 29.762 0.060 0.000 1.471 16 H HN 0.306 nan 8.280 nan 0.000 0.538 17 G N 0.505 109.382 108.800 0.128 0.000 2.670 17 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 17 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 17 G C 0.793 175.782 174.900 0.148 0.000 1.251 17 G CA -0.259 44.926 45.100 0.141 0.000 0.849 17 G HN 0.304 nan 8.290 nan 0.000 0.588 18 F N 1.039 121.020 119.950 0.050 0.000 2.095 18 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 18 F C 2.900 178.719 175.800 0.031 0.000 1.104 18 F CA 2.053 60.078 58.000 0.040 0.000 1.232 18 F CB 0.053 39.074 39.000 0.034 0.000 0.987 18 F HN 0.474 nan 8.300 nan 0.000 0.475 19 R N 0.299 120.991 120.500 0.321 0.000 2.070 19 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 19 R C 2.516 178.841 176.300 0.042 0.000 1.137 19 R CA 1.199 57.413 56.100 0.190 0.000 0.945 19 R CB -1.160 29.237 30.300 0.161 0.000 0.845 19 R HN 0.397 nan 8.270 nan 0.000 0.430 20 A N 1.928 124.772 122.820 0.040 0.000 1.909 20 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 20 A C 2.148 179.710 177.584 -0.035 0.000 1.223 20 A CA 1.829 53.867 52.037 0.002 0.000 0.658 20 A CB -0.580 18.424 19.000 0.007 0.000 0.831 20 A HN 0.247 nan 8.150 nan 0.000 0.462 21 R N -1.378 119.076 120.500 -0.077 0.000 2.092 21 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 21 R C 2.007 178.212 176.300 -0.158 0.000 1.119 21 R CA 1.347 57.373 56.100 -0.124 0.000 0.970 21 R CB -0.416 29.779 30.300 -0.176 0.000 0.864 21 R HN 0.527 nan 8.270 nan 0.000 0.440 22 M N 0.392 119.869 119.600 -0.204 0.000 2.476 22 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 22 M C 1.867 178.127 176.300 -0.066 0.000 1.079 22 M CA 1.123 56.327 55.300 -0.159 0.000 1.104 22 M CB -0.450 32.058 32.600 -0.152 0.000 1.409 22 M HN 0.091 nan 8.290 nan 0.000 0.467 23 R N -0.316 120.158 120.500 -0.043 0.000 2.115 23 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 23 R C 1.299 177.586 176.300 -0.021 0.000 1.111 23 R CA 1.061 57.149 56.100 -0.019 0.000 0.976 23 R CB -0.536 29.758 30.300 -0.010 0.000 0.870 23 R HN 0.301 nan 8.270 nan 0.000 0.445 24 T N 0.707 115.244 114.554 -0.029 0.000 2.859 24 T HA 0.248 4.598 4.350 -0.000 0.000 0.281 24 T C -1.951 172.733 174.700 -0.026 0.000 1.005 24 T CA -2.662 59.425 62.100 -0.022 0.000 1.025 24 T CB 2.075 70.933 68.868 -0.018 0.000 0.977 24 T HN -0.154 nan 8.240 nan 0.000 0.458 25 P HA 0.011 nan 4.420 nan 0.000 0.217 25 P C 1.667 178.956 177.300 -0.019 0.000 1.150 25 P CA 1.356 64.445 63.100 -0.018 0.000 0.832 25 P CB -0.413 31.280 31.700 -0.011 0.000 0.787 26 G N 0.206 108.996 108.800 -0.016 0.000 2.503 26 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 26 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 26 G C 1.829 176.716 174.900 -0.021 0.000 1.131 26 G CA 1.154 46.245 45.100 -0.014 0.000 0.756 26 G HN 0.414 nan 8.290 nan 0.000 0.572 27 G N 0.411 109.193 108.800 -0.031 0.000 2.395 27 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 27 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 27 G C 1.886 176.745 174.900 -0.069 0.000 1.177 27 G CA 0.548 45.619 45.100 -0.048 0.000 0.794 27 G HN 0.458 nan 8.290 nan 0.000 0.532 28 R N 0.336 120.794 120.500 -0.069 0.000 2.200 28 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 28 R C 2.266 178.533 176.300 -0.055 0.000 1.127 28 R CA 0.831 56.883 56.100 -0.079 0.000 0.989 28 R CB -0.090 30.175 30.300 -0.059 0.000 0.869 28 R HN 0.180 nan 8.270 nan 0.000 0.459 29 K N 0.494 120.871 120.400 -0.038 0.000 2.167 29 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 29 K C 2.106 178.693 176.600 -0.023 0.000 1.052 29 K CA 0.621 56.894 56.287 -0.024 0.000 0.956 29 K CB 0.029 32.519 32.500 -0.017 0.000 0.735 29 K HN 0.033 nan 8.250 nan 0.000 0.451 30 V N 2.303 122.200 119.914 -0.028 0.000 2.233 30 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 30 V C 2.493 178.572 176.094 -0.025 0.000 1.050 30 V CA 1.635 63.921 62.300 -0.024 0.000 1.010 30 V CB -0.589 31.219 31.823 -0.025 0.000 0.637 30 V HN 0.190 nan 8.190 nan 0.000 0.444 31 L N -0.257 120.937 121.223 -0.049 0.000 1.971 31 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 31 L C 2.705 179.566 176.870 -0.015 0.000 1.072 31 L CA 2.096 56.908 54.840 -0.046 0.000 0.758 31 L CB -0.843 41.147 42.059 -0.115 0.000 0.889 31 L HN 0.311 nan 8.230 nan 0.000 0.433 32 K N 0.514 120.902 120.400 -0.020 0.000 2.032 32 K HA -0.264 4.056 4.320 -0.000 0.000 0.218 32 K C 2.280 178.883 176.600 0.004 0.000 1.054 32 K CA 1.954 58.239 56.287 -0.004 0.000 0.941 32 K CB -0.164 32.331 32.500 -0.007 0.000 0.720 32 K HN 0.250 nan 8.250 nan 0.000 0.449 33 R N 0.027 120.527 120.500 -0.000 0.000 2.097 33 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 33 R C 2.536 178.843 176.300 0.011 0.000 1.135 33 R CA 2.135 58.237 56.100 0.003 0.000 0.934 33 R CB -0.336 29.963 30.300 -0.003 0.000 0.846 33 R HN 0.324 nan 8.270 nan 0.000 0.431 34 R N 0.210 120.718 120.500 0.013 0.000 2.083 34 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 34 R C 2.395 178.721 176.300 0.043 0.000 1.137 34 R CA 1.134 57.249 56.100 0.025 0.000 0.951 34 R CB -0.498 29.820 30.300 0.029 0.000 0.851 34 R HN 0.232 nan 8.270 nan 0.000 0.434 35 R N 1.089 121.615 120.500 0.044 0.000 2.103 35 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 35 R C 2.478 178.806 176.300 0.046 0.000 1.142 35 R CA 1.946 58.078 56.100 0.054 0.000 0.960 35 R CB -0.239 30.090 30.300 0.049 0.000 0.858 35 R HN 0.380 nan 8.270 nan 0.000 0.439 36 Q N 0.611 120.431 119.800 0.033 0.000 2.124 36 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 36 Q C 1.837 177.856 176.000 0.032 0.000 0.977 36 Q CA 1.579 57.399 55.803 0.028 0.000 0.850 36 Q CB 0.060 28.809 28.738 0.018 0.000 0.901 36 Q HN 0.134 nan 8.270 nan 0.000 0.429 37 K N -0.878 119.540 120.400 0.031 0.000 2.365 37 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 37 K C 0.622 177.251 176.600 0.049 0.000 1.045 37 K CA 0.837 57.141 56.287 0.029 0.000 0.962 37 K CB -0.046 32.464 32.500 0.016 0.000 0.759 37 K HN 0.424 nan 8.250 nan 0.000 0.469 38 G N 1.763 110.606 108.800 0.072 0.000 2.160 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 38 G C -0.515 174.493 174.900 0.181 0.000 1.022 38 G CA -0.140 45.033 45.100 0.121 0.000 0.741 38 G HN 0.157 nan 8.290 nan 0.000 0.508 39 R N -0.801 119.777 120.500 0.130 0.000 2.502 39 R HA 0.084 4.424 4.340 -0.000 0.000 0.292 39 R C 1.353 177.824 176.300 0.286 0.000 0.998 39 R CA -0.345 55.837 56.100 0.137 0.000 1.056 39 R CB 0.103 30.451 30.300 0.080 0.000 0.939 39 R HN 0.400 nan 8.270 nan 0.000 0.411 40 W N 2.566 123.871 121.300 0.009 0.000 2.355 40 W HA -0.108 4.552 4.660 -0.000 0.000 0.309 40 W C 0.625 177.156 176.519 0.020 0.000 1.206 40 W CA 0.761 58.113 57.345 0.012 0.000 1.284 40 W CB -0.310 29.154 29.460 0.007 0.000 1.145 40 W HN 0.251 nan 8.180 nan 0.000 0.502 41 R N 0.904 121.562 120.500 0.263 0.000 2.207 41 R HA 0.229 4.569 4.340 -0.000 0.000 0.334 41 R C 1.094 177.472 176.300 0.129 0.000 1.013 41 R CA -0.147 56.051 56.100 0.164 0.000 0.858 41 R CB 0.691 31.067 30.300 0.128 0.000 1.094 41 R HN -0.020 nan 8.270 nan 0.000 0.457 42 L N 1.054 122.357 121.223 0.134 0.000 2.551 42 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 42 L C 0.054 176.986 176.870 0.104 0.000 1.153 42 L CA 1.043 55.954 54.840 0.118 0.000 0.851 42 L CB 0.075 42.227 42.059 0.155 0.000 0.959 42 L HN 0.626 nan 8.230 nan 0.000 0.451 43 T N -1.302 113.321 114.554 0.115 0.000 3.097 43 T HA 0.264 4.614 4.350 -0.000 0.000 0.332 43 T C -2.538 172.225 174.700 0.104 0.000 1.269 43 T CA -0.908 61.263 62.100 0.118 0.000 1.076 43 T CB 2.148 71.125 68.868 0.183 0.000 1.209 43 T HN -0.276 nan 8.240 nan 0.000 0.474 44 P HA 0.182 nan 4.420 nan 0.000 0.255 44 P C -0.853 176.510 177.300 0.105 0.000 1.161 44 P CA -0.014 63.137 63.100 0.085 0.000 0.768 44 P CB 0.011 31.788 31.700 0.128 0.000 0.746 45 A N 4.015 126.886 122.820 0.086 0.000 2.444 45 A HA 0.426 4.746 4.320 -0.000 0.000 0.273 45 A C -0.007 177.633 177.584 0.092 0.000 1.136 45 A CA -0.007 52.081 52.037 0.085 0.000 0.799 45 A CB -0.053 18.992 19.000 0.074 0.000 1.081 45 A HN 0.381 nan 8.150 nan 0.000 0.509 46 V N 3.938 123.907 119.914 0.092 0.000 2.876 46 V HA 0.823 4.943 4.120 -0.000 0.000 0.312 46 V C -0.183 175.951 176.094 0.066 0.000 1.085 46 V CA -0.837 61.516 62.300 0.089 0.000 0.945 46 V CB 2.022 33.907 31.823 0.103 0.000 1.017 46 V HN 1.136 nan 8.190 nan 0.000 0.428 47 R N 2.365 122.899 120.500 0.056 0.000 2.629 47 R HA 0.838 5.178 4.340 -0.000 0.000 0.266 47 R C -1.746 174.574 176.300 0.033 0.000 1.051 47 R CA -1.136 54.989 56.100 0.040 0.000 0.895 47 R CB 2.409 32.729 30.300 0.034 0.000 1.246 47 R HN 0.577 nan 8.270 nan 0.000 0.459 48 K N -0.099 120.316 120.400 0.025 0.000 2.536 48 K HA 0.935 5.255 4.320 -0.000 0.000 0.269 48 K C -0.867 175.741 176.600 0.013 0.000 0.965 48 K CA -0.764 55.534 56.287 0.019 0.000 0.860 48 K CB 2.064 34.575 32.500 0.017 0.000 1.423 48 K HN 1.032 nan 8.250 nan 0.000 0.438 49 R N 0.000 120.507 120.500 0.011 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535