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 2fkw_1_M 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 -0.024 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 0.735 120.514 119.800 -0.035 0.000 2.212 3 Q HA 0.380 4.720 4.340 0.000 0.000 0.213 3 Q C 1.308 177.246 176.000 -0.104 0.000 0.874 3 Q CA 0.391 56.146 55.803 -0.080 0.000 0.965 3 Q CB 0.248 28.925 28.738 -0.102 0.000 1.074 3 Q HN 0.511 nan 8.270 nan 0.000 0.473 4 G N 0.458 109.232 108.800 -0.042 0.000 2.848 4 G HA2 -0.143 3.817 3.960 0.000 0.000 0.208 4 G HA3 -0.143 3.817 3.960 0.000 0.000 0.208 4 G C 1.273 176.172 174.900 -0.003 0.000 1.152 4 G CA 0.180 45.282 45.100 0.004 0.000 0.789 4 G HN 0.098 nan 8.290 nan 0.000 0.531 5 K N -0.087 120.280 120.400 -0.056 0.000 2.404 5 K HA 0.269 4.589 4.320 0.000 0.000 0.194 5 K C 1.803 178.329 176.600 -0.123 0.000 1.023 5 K CA -0.462 55.798 56.287 -0.045 0.000 1.094 5 K CB -0.039 32.441 32.500 -0.033 0.000 0.841 5 K HN 0.261 nan 8.250 nan 0.000 0.523 6 I N -0.202 120.191 120.570 -0.294 0.000 2.248 6 I HA -0.221 3.949 4.170 0.000 0.000 0.248 6 I C 0.740 176.593 176.117 -0.440 0.000 1.107 6 I CA 1.514 62.526 61.300 -0.479 0.000 1.373 6 I CB -0.077 37.444 38.000 -0.798 0.000 1.055 6 I HN 0.256 nan 8.210 nan 0.000 0.418 7 W N 0.171 121.473 121.300 0.004 0.000 3.377 7 W HA 0.091 4.751 4.660 0.000 0.000 0.277 7 W C 2.217 178.738 176.519 0.003 0.000 1.311 7 W CA 0.533 57.880 57.345 0.004 0.000 1.703 7 W CB -0.766 28.697 29.460 0.004 0.000 1.095 7 W HN 0.246 nan 8.180 nan 0.000 0.715 8 T N -3.598 111.021 114.554 0.109 0.000 3.057 8 T HA -0.058 4.292 4.350 0.000 0.000 0.254 8 T C 1.550 176.277 174.700 0.044 0.000 1.094 8 T CA 1.056 63.199 62.100 0.072 0.000 1.088 8 T CB -0.398 68.493 68.868 0.039 0.000 0.934 8 T HN 0.102 nan 8.240 nan 0.000 0.497 9 V N -0.933 118.990 119.914 0.015 0.000 3.151 9 V HA 0.510 4.630 4.120 0.000 0.000 0.241 9 V C 0.535 176.644 176.094 0.026 0.000 1.173 9 V CA -0.247 62.056 62.300 0.004 0.000 1.154 9 V CB 0.125 31.929 31.823 -0.031 0.000 0.898 9 V HN 0.241 nan 8.190 nan 0.000 0.473 10 V N 3.317 123.250 119.914 0.032 0.000 2.427 10 V HA 0.442 4.562 4.120 0.000 0.000 0.286 10 V C -0.066 176.187 176.094 0.264 0.000 1.034 10 V CA -0.393 61.967 62.300 0.100 0.000 0.893 10 V CB 1.060 32.895 31.823 0.020 0.000 0.982 10 V HN 0.590 nan 8.190 nan 0.000 0.452 11 N N 7.690 126.511 118.700 0.203 0.000 2.405 11 N HA 0.193 4.933 4.740 0.000 0.000 0.260 11 N C -1.274 174.358 175.510 0.204 0.000 1.152 11 N CA -1.937 51.219 53.050 0.176 0.000 0.948 11 N CB 1.451 39.995 38.487 0.096 0.000 1.111 11 N HN 0.299 nan 8.380 nan 0.000 0.485 12 P HA -0.108 nan 4.420 nan 0.000 0.222 12 P C 0.771 177.993 177.300 -0.129 0.000 1.147 12 P CA 0.781 63.795 63.100 -0.143 0.000 0.790 12 P CB 0.115 31.529 31.700 -0.475 0.000 0.780 13 A N -0.044 122.745 122.820 -0.050 0.000 2.024 13 A HA -0.153 4.167 4.320 0.000 0.000 0.220 13 A C 2.110 179.689 177.584 -0.009 0.000 1.164 13 A CA 1.437 53.450 52.037 -0.039 0.000 0.643 13 A CB -1.002 17.988 19.000 -0.016 0.000 0.806 13 A HN 0.087 nan 8.150 nan 0.000 0.451 14 I N -1.288 119.300 120.570 0.030 0.000 2.729 14 I HA 0.026 4.197 4.170 0.000 0.000 0.256 14 I C 2.642 178.805 176.117 0.077 0.000 1.115 14 I CA 1.296 62.626 61.300 0.050 0.000 1.446 14 I CB -1.962 36.079 38.000 0.068 0.000 1.176 14 I HN 0.289 nan 8.210 nan 0.000 0.446 15 G N 1.489 110.377 108.800 0.147 0.000 2.402 15 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 15 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 15 G C 1.827 176.846 174.900 0.198 0.000 1.162 15 G CA 0.382 45.649 45.100 0.278 0.000 0.777 15 G HN 0.258 nan 8.290 nan 0.000 0.539 16 I N 1.332 121.900 120.570 -0.004 0.000 2.202 16 I HA -0.084 4.086 4.170 0.000 0.000 0.242 16 I C -0.200 175.915 176.117 -0.005 0.000 1.091 16 I CA 0.915 62.175 61.300 -0.066 0.000 1.368 16 I CB -0.683 37.175 38.000 -0.236 0.000 1.058 16 I HN 0.145 nan 8.210 nan 0.000 0.410 17 P HA -0.136 nan 4.420 nan 0.000 0.217 17 P C 1.451 178.769 177.300 0.031 0.000 1.150 17 P CA 1.599 64.703 63.100 0.007 0.000 0.832 17 P CB -0.011 31.690 31.700 0.001 0.000 0.787 18 A N -0.734 122.116 122.820 0.050 0.000 1.933 18 A HA -0.171 4.149 4.320 0.000 0.000 0.218 18 A C 2.110 179.734 177.584 0.067 0.000 1.175 18 A CA 1.333 53.406 52.037 0.059 0.000 0.628 18 A CB -1.611 17.432 19.000 0.072 0.000 0.814 18 A HN 0.134 nan 8.150 nan 0.000 0.444 19 L N -0.119 121.158 121.223 0.089 0.000 1.994 19 L HA -0.095 4.246 4.340 0.000 0.000 0.208 19 L C 2.341 179.249 176.870 0.064 0.000 1.071 19 L CA 1.755 56.651 54.840 0.092 0.000 0.745 19 L CB -0.594 41.546 42.059 0.134 0.000 0.892 19 L HN 0.408 nan 8.230 nan 0.000 0.431 20 L N -0.874 120.379 121.223 0.050 0.000 2.046 20 L HA -0.126 4.214 4.340 0.000 0.000 0.208 20 L C 2.520 179.411 176.870 0.036 0.000 1.077 20 L CA 1.268 56.130 54.840 0.037 0.000 0.747 20 L CB -1.460 40.611 42.059 0.021 0.000 0.896 20 L HN 0.472 nan 8.230 nan 0.000 0.432 21 G N -0.845 107.975 108.800 0.034 0.000 2.421 21 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 21 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 21 G C 1.749 176.671 174.900 0.037 0.000 1.171 21 G CA 0.952 46.071 45.100 0.031 0.000 0.775 21 G HN 0.332 nan 8.290 nan 0.000 0.543 22 S N -0.102 115.623 115.700 0.042 0.000 2.356 22 S HA -0.099 4.371 4.470 0.000 0.000 0.223 22 S C 2.528 177.156 174.600 0.046 0.000 1.032 22 S CA 1.135 59.361 58.200 0.043 0.000 1.005 22 S CB -0.285 62.943 63.200 0.045 0.000 0.867 22 S HN 0.173 nan 8.310 nan 0.000 0.449 23 V N 1.828 121.771 119.914 0.049 0.000 2.343 23 V HA -0.192 3.928 4.120 0.000 0.000 0.247 23 V C 2.493 178.621 176.094 0.057 0.000 1.051 23 V CA 2.119 64.451 62.300 0.053 0.000 1.036 23 V CB -1.314 30.540 31.823 0.053 0.000 0.654 23 V HN 0.520 nan 8.190 nan 0.000 0.451 24 T N -0.313 114.271 114.554 0.050 0.000 2.777 24 T HA -0.147 4.203 4.350 0.000 0.000 0.266 24 T C 1.958 176.690 174.700 0.055 0.000 1.040 24 T CA 1.496 63.626 62.100 0.050 0.000 1.141 24 T CB -0.206 68.683 68.868 0.036 0.000 0.868 24 T HN 0.273 nan 8.240 nan 0.000 0.444 25 V N 1.333 121.277 119.914 0.049 0.000 2.343 25 V HA -0.140 3.980 4.120 0.000 0.000 0.247 25 V C 2.354 178.486 176.094 0.064 0.000 1.051 25 V CA 1.424 63.754 62.300 0.050 0.000 1.036 25 V CB -0.557 31.290 31.823 0.041 0.000 0.654 25 V HN 0.488 nan 8.190 nan 0.000 0.451 26 I N 0.163 120.772 120.570 0.065 0.000 2.179 26 I HA -0.237 3.934 4.170 0.000 0.000 0.242 26 I C 2.707 178.887 176.117 0.105 0.000 1.088 26 I CA 1.446 62.789 61.300 0.072 0.000 1.357 26 I CB -0.685 37.351 38.000 0.060 0.000 1.051 26 I HN 0.292 nan 8.210 nan 0.000 0.409 27 A N 1.273 124.166 122.820 0.121 0.000 1.903 27 A HA -0.247 4.073 4.320 0.000 0.000 0.219 27 A C 2.316 180.069 177.584 0.283 0.000 1.191 27 A CA 1.883 54.041 52.037 0.201 0.000 0.638 27 A CB -1.039 18.067 19.000 0.178 0.000 0.823 27 A HN 0.407 nan 8.150 nan 0.000 0.451 28 I N -0.552 120.115 120.570 0.162 0.000 2.163 28 I HA -0.301 3.869 4.170 0.000 0.000 0.243 28 I C 2.474 178.697 176.117 0.178 0.000 1.085 28 I CA 1.409 62.791 61.300 0.138 0.000 1.347 28 I CB -0.351 37.693 38.000 0.073 0.000 1.044 28 I HN 0.331 nan 8.210 nan 0.000 0.408 29 L N -0.263 121.041 121.223 0.134 0.000 2.046 29 L HA -0.199 4.142 4.340 0.000 0.000 0.208 29 L C 2.580 179.526 176.870 0.127 0.000 1.077 29 L CA 1.040 55.946 54.840 0.110 0.000 0.747 29 L CB -0.531 41.575 42.059 0.078 0.000 0.896 29 L HN 0.082 nan 8.230 nan 0.000 0.432 30 V N -0.665 119.328 119.914 0.132 0.000 2.295 30 V HA -0.330 3.790 4.120 0.000 0.000 0.246 30 V C 2.348 178.504 176.094 0.105 0.000 1.049 30 V CA 1.947 64.299 62.300 0.088 0.000 1.024 30 V CB -0.763 31.086 31.823 0.043 0.000 0.648 30 V HN 0.433 nan 8.190 nan 0.000 0.447 31 H N -0.236 118.916 119.070 0.136 0.000 2.319 31 H HA -0.151 4.405 4.556 0.000 0.000 0.297 31 H C 2.139 177.580 175.328 0.190 0.000 1.097 31 H CA 2.134 58.320 56.048 0.230 0.000 1.285 31 H CB -0.336 29.585 29.762 0.265 0.000 1.368 31 H HN 0.288 nan 8.280 nan 0.000 0.495 32 L N -0.515 120.852 121.223 0.240 0.000 2.093 32 L HA -0.126 4.214 4.340 0.000 0.000 0.208 32 L C 2.733 179.644 176.870 0.067 0.000 1.085 32 L CA 0.821 55.728 54.840 0.112 0.000 0.755 32 L CB -0.488 41.623 42.059 0.088 0.000 0.904 32 L HN 0.333 nan 8.230 nan 0.000 0.435 33 A N 0.521 123.402 122.820 0.102 0.000 1.877 33 A HA -0.172 4.148 4.320 0.000 0.000 0.216 33 A C 2.231 179.890 177.584 0.125 0.000 1.186 33 A CA 1.559 53.674 52.037 0.130 0.000 0.620 33 A CB -0.680 18.390 19.000 0.116 0.000 0.822 33 A HN 0.332 nan 8.150 nan 0.000 0.443 34 I N -0.833 119.786 120.570 0.082 0.000 2.286 34 I HA -0.231 3.940 4.170 0.000 0.000 0.248 34 I C 2.389 178.500 176.117 -0.010 0.000 1.115 34 I CA 1.068 62.381 61.300 0.021 0.000 1.392 34 I CB -0.248 37.735 38.000 -0.029 0.000 1.065 34 I HN 0.361 nan 8.210 nan 0.000 0.418 35 L N 0.276 121.516 121.223 0.027 0.000 2.079 35 L HA -0.195 4.146 4.340 0.000 0.000 0.210 35 L C 2.416 179.113 176.870 -0.289 0.000 1.081 35 L CA 1.893 56.539 54.840 -0.323 0.000 0.752 35 L CB -0.414 41.295 42.059 -0.583 0.000 0.896 35 L HN 0.103 nan 8.230 nan 0.000 0.433 36 S N -2.024 113.550 115.700 -0.209 0.000 2.496 36 S HA 0.034 4.505 4.470 0.000 0.000 0.224 36 S C 1.245 175.596 174.600 -0.414 0.000 0.996 36 S CA 0.349 58.370 58.200 -0.299 0.000 0.927 36 S CB -0.265 62.745 63.200 -0.318 0.000 0.774 36 S HN 0.534 nan 8.310 nan 0.000 0.524 37 H N 1.167 120.157 119.070 -0.133 0.000 2.785 37 H HA 0.263 4.819 4.556 0.000 0.000 0.268 37 H C 0.475 175.710 175.328 -0.154 0.000 1.153 37 H CA 0.345 56.326 56.048 -0.112 0.000 1.111 37 H CB 0.536 30.251 29.762 -0.078 0.000 1.633 37 H HN 0.445 nan 8.280 nan 0.000 0.576 38 T N -2.284 112.162 114.554 -0.180 0.000 2.916 38 T HA 0.252 4.602 4.350 0.000 0.000 0.292 38 T C 1.365 175.906 174.700 -0.265 0.000 1.064 38 T CA -0.270 61.642 62.100 -0.313 0.000 1.011 38 T CB 2.332 70.657 68.868 -0.905 0.000 1.152 38 T HN 0.052 nan 8.240 nan 0.000 0.510 39 T N -2.232 112.223 114.554 -0.164 0.000 3.040 39 T HA 0.051 4.402 4.350 0.000 0.000 0.252 39 T C 1.718 176.427 174.700 0.016 0.000 1.064 39 T CA 0.177 62.246 62.100 -0.052 0.000 1.110 39 T CB -0.355 68.537 68.868 0.040 0.000 0.921 39 T HN 0.849 nan 8.240 nan 0.000 0.480 40 W N -0.172 121.153 121.300 0.041 0.000 2.518 40 W HA 0.169 4.829 4.660 0.001 0.000 0.273 40 W C 1.588 178.170 176.519 0.104 0.000 1.247 40 W CA -0.437 56.936 57.345 0.047 0.000 1.288 40 W CB -0.943 28.519 29.460 0.003 0.000 1.107 40 W HN 0.052 nan 8.180 nan 0.000 0.586 41 F N 3.691 123.396 119.950 -0.408 0.000 2.075 41 F HA 0.005 4.532 4.527 0.000 0.000 0.297 41 F C -0.556 175.008 175.800 -0.394 0.000 1.113 41 F CA 0.303 58.049 58.000 -0.424 0.000 1.218 41 F CB -2.071 36.442 39.000 -0.812 0.000 0.984 41 F HN -0.250 nan 8.300 nan 0.000 0.472 42 P HA -0.145 nan 4.420 nan 0.000 0.215 42 P C 1.608 178.932 177.300 0.040 0.000 1.153 42 P CA 2.515 65.486 63.100 -0.214 0.000 0.853 42 P CB -0.342 31.266 31.700 -0.153 0.000 0.788 43 A N -1.474 121.418 122.820 0.119 0.000 1.972 43 A HA -0.234 4.086 4.320 0.000 0.000 0.219 43 A C 2.243 179.996 177.584 0.281 0.000 1.169 43 A CA 1.293 53.440 52.037 0.183 0.000 0.635 43 A CB -1.867 17.246 19.000 0.188 0.000 0.810 43 A HN 0.134 nan 8.150 nan 0.000 0.446 44 Y N -0.509 119.908 120.300 0.195 0.000 2.128 44 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 44 Y C 2.014 178.124 175.900 0.350 0.000 1.154 44 Y CA 1.646 59.898 58.100 0.253 0.000 1.149 44 Y CB -0.542 38.095 38.460 0.295 0.000 0.976 44 Y HN 0.472 nan 8.280 nan 0.000 0.505 45 W N 0.320 121.640 121.300 0.033 0.000 2.436 45 W HA -0.079 4.581 4.660 0.000 0.000 0.284 45 W C 2.526 178.998 176.519 -0.079 0.000 1.225 45 W CA 1.275 58.530 57.345 -0.150 0.000 1.271 45 W CB -1.339 28.067 29.460 -0.090 0.000 1.114 45 W HN 0.223 nan 8.180 nan 0.000 0.559 46 Q N 0.426 120.360 119.800 0.225 0.000 2.124 46 Q HA 0.074 4.415 4.340 0.000 0.000 0.202 46 Q C 1.668 177.726 176.000 0.097 0.000 0.977 46 Q CA 2.002 57.886 55.803 0.134 0.000 0.850 46 Q CB -0.637 28.171 28.738 0.117 0.000 0.901 46 Q HN 0.195 nan 8.270 nan 0.000 0.429 47 G N -1.898 106.970 108.800 0.113 0.000 2.575 47 G HA2 -0.095 3.866 3.960 0.000 0.000 0.267 47 G HA3 -0.095 3.866 3.960 0.000 0.000 0.267 47 G C 0.949 175.896 174.900 0.079 0.000 1.264 47 G CA 0.602 45.757 45.100 0.091 0.000 0.935 47 G HN 1.360 nan 8.290 nan 0.000 0.568 48 G N -2.749 106.088 108.800 0.061 0.000 2.304 48 G HA2 -0.017 3.943 3.960 0.000 0.000 0.252 48 G HA3 -0.017 3.943 3.960 0.000 0.000 0.252 48 G C 1.309 176.238 174.900 0.049 0.000 1.014 48 G CA 1.567 46.696 45.100 0.049 0.000 0.619 48 G HN 2.256 nan 8.290 nan 0.000 0.525 49 V N 2.272 122.223 119.914 0.061 0.000 2.229 49 V HA 0.493 4.614 4.120 0.000 0.000 0.245 49 V C 1.492 177.615 176.094 0.048 0.000 1.243 49 V CA 0.554 62.888 62.300 0.055 0.000 1.176 49 V CB 0.189 32.041 31.823 0.047 0.000 1.323 49 V HN 0.394 nan 8.190 nan 0.000 0.499 50 K N 3.634 124.057 120.400 0.038 0.000 2.028 50 K HA 0.098 4.418 4.320 0.000 0.000 0.211 50 K C 1.497 178.114 176.600 0.028 0.000 1.034 50 K CA 1.189 57.495 56.287 0.033 0.000 0.999 50 K CB -0.344 32.172 32.500 0.027 0.000 1.060 50 K HN 0.582 nan 8.250 nan 0.000 0.451 51 K N -0.176 120.238 120.400 0.023 0.000 2.174 51 K HA 0.051 4.371 4.320 0.000 0.000 0.186 51 K C 1.582 178.194 176.600 0.020 0.000 1.082 51 K CA 1.021 57.320 56.287 0.019 0.000 1.067 51 K CB -0.491 32.020 32.500 0.017 0.000 1.449 51 K HN 0.273 nan 8.250 nan 0.000 0.474 52 A N 0.273 123.104 122.820 0.018 0.000 2.243 52 A HA 0.354 4.674 4.320 0.000 0.000 0.195 52 A C 0.463 178.054 177.584 0.012 0.000 1.405 52 A CA 1.368 53.413 52.037 0.015 0.000 0.651 52 A CB -0.881 18.127 19.000 0.014 0.000 1.010 52 A HN 0.672 nan 8.150 nan 0.000 0.506 53 A N 0.000 122.826 122.820 0.011 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.042 52.037 0.008 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