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 3g4s_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 K N 2.088 122.489 120.400 0.001 0.000 2.234 2 K HA 0.291 4.611 4.320 -0.000 0.000 0.277 2 K C 0.396 176.997 176.600 0.001 0.000 1.038 2 K CA -0.579 55.708 56.287 0.000 0.000 0.888 2 K CB 2.127 34.627 32.500 0.000 0.000 1.091 2 K HN 0.809 nan 8.250 nan 0.000 0.467 3 K N -0.015 120.386 120.400 0.001 0.000 2.118 3 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 3 K C 0.346 176.947 176.600 0.002 0.000 1.000 3 K CA -0.652 55.636 56.287 0.002 0.000 0.929 3 K CB 1.032 33.533 32.500 0.002 0.000 1.021 3 K HN 0.526 nan 8.250 nan 0.000 0.463 4 S N 0.697 116.399 115.700 0.003 0.000 2.690 4 S HA 0.164 4.634 4.470 -0.000 0.000 0.285 4 S C 0.976 175.578 174.600 0.003 0.000 1.135 4 S CA -0.699 57.503 58.200 0.003 0.000 1.020 4 S CB 1.195 64.397 63.200 0.003 0.000 1.159 4 S HN 0.825 nan 8.310 nan 0.000 0.534 5 K N -0.113 120.288 120.400 0.003 0.000 2.025 5 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 5 K C 2.286 178.889 176.600 0.004 0.000 1.049 5 K CA 1.180 57.469 56.287 0.003 0.000 0.933 5 K CB -0.883 31.619 32.500 0.003 0.000 0.714 5 K HN 0.699 nan 8.250 nan 0.000 0.438 6 A N 0.549 123.372 122.820 0.005 0.000 1.898 6 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 6 A C 2.142 179.730 177.584 0.007 0.000 1.181 6 A CA 2.097 54.138 52.037 0.006 0.000 0.620 6 A CB -0.990 18.014 19.000 0.005 0.000 0.819 6 A HN 0.395 nan 8.150 nan 0.000 0.442 7 T N -0.445 114.113 114.554 0.006 0.000 2.803 7 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 7 T C 1.928 176.632 174.700 0.008 0.000 1.052 7 T CA 1.788 63.893 62.100 0.007 0.000 1.136 7 T CB -0.136 68.736 68.868 0.007 0.000 0.864 7 T HN 0.598 nan 8.240 nan 0.000 0.467 8 K N 0.829 121.233 120.400 0.006 0.000 2.076 8 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 8 K C 2.309 178.913 176.600 0.007 0.000 1.051 8 K CA 0.847 57.137 56.287 0.005 0.000 0.949 8 K CB 0.053 32.555 32.500 0.003 0.000 0.726 8 K HN 0.119 nan 8.250 nan 0.000 0.443 9 K N 0.347 120.752 120.400 0.007 0.000 2.097 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 9 K C 2.235 178.841 176.600 0.010 0.000 1.049 9 K CA 1.270 57.562 56.287 0.008 0.000 0.933 9 K CB -0.012 32.493 32.500 0.007 0.000 0.717 9 K HN 0.165 nan 8.250 nan 0.000 0.442 10 R N 0.595 121.102 120.500 0.011 0.000 2.055 10 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 10 R C 2.417 178.726 176.300 0.015 0.000 1.143 10 R CA 0.899 57.007 56.100 0.013 0.000 0.945 10 R CB -0.375 29.932 30.300 0.012 0.000 0.841 10 R HN 0.098 nan 8.270 nan 0.000 0.429 11 L N 0.522 121.754 121.223 0.015 0.000 2.261 11 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 11 L C 2.538 179.418 176.870 0.018 0.000 1.114 11 L CA 0.941 55.792 54.840 0.018 0.000 0.777 11 L CB -0.479 41.590 42.059 0.016 0.000 0.910 11 L HN 0.306 nan 8.230 nan 0.000 0.440 12 A N 0.016 122.844 122.820 0.014 0.000 1.872 12 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 12 A C 2.420 180.014 177.584 0.016 0.000 1.187 12 A CA 1.649 53.694 52.037 0.013 0.000 0.614 12 A CB -0.330 18.676 19.000 0.010 0.000 0.826 12 A HN 0.300 nan 8.150 nan 0.000 0.442 13 K N -0.321 120.088 120.400 0.016 0.000 2.057 13 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 13 K C 1.802 178.414 176.600 0.020 0.000 1.050 13 K CA 1.091 57.388 56.287 0.017 0.000 0.935 13 K CB -0.284 32.225 32.500 0.016 0.000 0.715 13 K HN 0.435 nan 8.250 nan 0.000 0.439 14 L N 1.001 122.237 121.223 0.023 0.000 2.265 14 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 14 L C 1.925 178.815 176.870 0.033 0.000 1.117 14 L CA 1.189 56.046 54.840 0.028 0.000 0.782 14 L CB -0.266 41.812 42.059 0.031 0.000 0.914 14 L HN 0.287 nan 8.230 nan 0.000 0.441 15 D N -0.428 119.990 120.400 0.030 0.000 2.213 15 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 15 D C 1.801 178.117 176.300 0.027 0.000 0.961 15 D CA 0.977 54.996 54.000 0.033 0.000 0.853 15 D CB 0.101 40.916 40.800 0.026 0.000 0.967 15 D HN 0.255 nan 8.370 nan 0.000 0.496 16 N N -0.472 118.241 118.700 0.022 0.000 2.446 16 N HA -0.029 4.711 4.740 -0.000 0.000 0.179 16 N C 1.292 176.811 175.510 0.014 0.000 1.054 16 N CA 0.134 53.195 53.050 0.018 0.000 0.905 16 N CB 0.210 38.707 38.487 0.017 0.000 0.973 16 N HN 0.291 nan 8.380 nan 0.000 0.448 17 Q N 0.181 119.991 119.800 0.016 0.000 2.435 17 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 17 Q C 0.919 176.925 176.000 0.009 0.000 0.956 17 Q CA 0.378 56.188 55.803 0.012 0.000 0.917 17 Q CB 0.169 28.918 28.738 0.017 0.000 0.997 17 Q HN 0.272 nan 8.270 nan 0.000 0.497 18 N N 0.278 118.988 118.700 0.017 0.000 2.322 18 N HA 0.039 4.779 4.740 -0.000 0.000 0.194 18 N C -0.620 174.895 175.510 0.008 0.000 1.126 18 N CA 0.037 53.099 53.050 0.020 0.000 0.845 18 N CB 0.542 39.056 38.487 0.044 0.000 0.976 18 N HN 0.005 nan 8.380 nan 0.000 0.475 19 S N 0.458 116.157 115.700 -0.001 0.000 2.562 19 S HA 0.244 4.714 4.470 -0.000 0.000 0.275 19 S C 0.413 174.993 174.600 -0.033 0.000 1.281 19 S CA -0.560 57.634 58.200 -0.010 0.000 1.045 19 S CB 2.307 65.506 63.200 -0.003 0.000 0.962 19 S HN 0.272 nan 8.310 nan 0.000 0.503 20 R N 1.271 121.747 120.500 -0.040 0.000 2.774 20 R HA 0.217 4.557 4.340 -0.000 0.000 0.269 20 R C -0.778 175.466 176.300 -0.093 0.000 1.068 20 R CA -0.387 55.673 56.100 -0.066 0.000 1.180 20 R CB 0.246 30.512 30.300 -0.057 0.000 1.077 20 R HN 0.466 nan 8.270 nan 0.000 0.513 21 V N 5.228 125.064 119.914 -0.130 0.000 2.446 21 V HA 0.129 4.249 4.120 -0.000 0.000 0.276 21 V C -1.629 174.339 176.094 -0.210 0.000 1.030 21 V CA -1.239 60.949 62.300 -0.187 0.000 1.033 21 V CB 0.319 32.023 31.823 -0.198 0.000 0.993 21 V HN 0.832 nan 8.190 nan 0.000 0.477 22 P HA 0.039 nan 4.420 nan 0.000 0.265 22 P C 0.869 177.989 177.300 -0.301 0.000 1.187 22 P CA 0.189 63.129 63.100 -0.268 0.000 0.766 22 P CB 0.928 32.444 31.700 -0.308 0.000 0.820 23 A N 4.398 127.169 122.820 -0.083 0.000 2.009 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.222 23 A C 1.928 179.539 177.584 0.045 0.000 1.175 23 A CA 1.850 53.885 52.037 -0.004 0.000 0.651 23 A CB -1.511 17.529 19.000 0.068 0.000 0.815 23 A HN 0.858 nan 8.150 nan 0.000 0.459 24 W N -0.863 120.434 121.300 -0.004 0.000 2.584 24 W HA 0.091 4.751 4.660 -0.000 0.000 0.264 24 W C 1.145 177.662 176.519 -0.002 0.000 1.264 24 W CA 0.985 58.329 57.345 -0.003 0.000 1.306 24 W CB -1.025 28.434 29.460 -0.002 0.000 1.110 24 W HN 0.090 nan 8.180 nan 0.000 0.606 25 V N 2.365 121.993 119.914 -0.477 0.000 2.626 25 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 25 V C 2.633 178.638 176.094 -0.149 0.000 1.067 25 V CA 1.670 63.714 62.300 -0.426 0.000 1.081 25 V CB -0.628 30.806 31.823 -0.648 0.000 0.686 25 V HN 0.047 nan 8.190 nan 0.000 0.468 26 M N -0.539 118.994 119.600 -0.111 0.000 2.200 26 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 26 M C 2.076 178.378 176.300 0.003 0.000 1.066 26 M CA 1.698 56.968 55.300 -0.050 0.000 1.127 26 M CB -0.955 31.618 32.600 -0.044 0.000 1.379 26 M HN 0.288 nan 8.290 nan 0.000 0.420 27 L N -0.685 120.565 121.223 0.045 0.000 2.418 27 L HA -0.066 4.274 4.340 -0.000 0.000 0.218 27 L C 2.466 179.388 176.870 0.086 0.000 1.125 27 L CA 0.619 55.502 54.840 0.071 0.000 0.835 27 L CB -0.424 41.695 42.059 0.100 0.000 0.953 27 L HN 0.328 nan 8.230 nan 0.000 0.454 28 K N 0.165 120.630 120.400 0.107 0.000 2.202 28 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 28 K C 1.955 178.594 176.600 0.066 0.000 1.051 28 K CA 1.331 57.689 56.287 0.118 0.000 0.977 28 K CB 0.284 32.911 32.500 0.212 0.000 0.792 28 K HN 0.263 nan 8.250 nan 0.000 0.469 29 T N -1.401 113.174 114.554 0.035 0.000 3.100 29 T HA 0.030 4.380 4.350 -0.000 0.000 0.253 29 T C -0.210 174.498 174.700 0.014 0.000 1.118 29 T CA 0.147 62.257 62.100 0.017 0.000 1.058 29 T CB -0.085 68.779 68.868 -0.006 0.000 0.953 29 T HN 0.149 nan 8.240 nan 0.000 0.515 30 D N 1.990 122.401 120.400 0.018 0.000 2.746 30 D HA -0.142 4.498 4.640 -0.000 0.000 0.241 30 D C 0.273 176.577 176.300 0.006 0.000 1.140 30 D CA 0.914 54.924 54.000 0.015 0.000 0.707 30 D CB -1.263 39.547 40.800 0.017 0.000 1.034 30 D HN 0.711 nan 8.370 nan 0.000 0.423 36 N N 1.769 120.205 118.700 -0.439 0.000 2.422 36 N HA 0.167 4.907 4.740 -0.000 0.000 0.266 36 N C 0.038 175.301 175.510 -0.411 0.000 1.007 36 N CA -0.059 52.748 53.050 -0.404 0.000 0.941 36 N CB 0.860 39.232 38.487 -0.192 0.000 1.115 36 N HN 0.599 nan 8.380 nan 0.000 0.492 37 H N 1.397 120.453 119.070 -0.022 0.000 2.592 37 H HA 0.218 4.774 4.556 0.000 0.000 0.265 37 H C 0.268 175.590 175.328 -0.010 0.000 0.955 37 H CA 0.386 56.425 56.048 -0.016 0.000 1.175 37 H CB 0.877 30.629 29.762 -0.016 0.000 1.433 37 H HN 0.372 nan 8.280 nan 0.000 0.537 38 K N 1.379 121.810 120.400 0.052 0.000 2.675 38 K HA 0.173 4.493 4.320 -0.000 0.000 0.213 38 K C -0.172 176.440 176.600 0.019 0.000 1.074 38 K CA -0.207 56.103 56.287 0.039 0.000 1.172 38 K CB 0.580 33.100 32.500 0.033 0.000 0.927 38 K HN 0.155 nan 8.250 nan 0.000 0.471 39 R N 2.125 122.630 120.500 0.008 0.000 2.402 39 R HA 0.054 4.394 4.340 -0.000 0.000 0.331 39 R C 0.041 176.355 176.300 0.024 0.000 1.040 39 R CA 0.364 56.465 56.100 0.001 0.000 0.980 39 R CB 0.214 30.502 30.300 -0.021 0.000 0.967 39 R HN 0.114 nan 8.270 nan 0.000 0.440 40 R N 1.921 122.447 120.500 0.043 0.000 2.637 40 R HA 0.211 4.551 4.340 -0.000 0.000 0.291 40 R C -1.085 175.297 176.300 0.136 0.000 0.963 40 R CA -0.781 55.364 56.100 0.076 0.000 0.901 40 R CB 1.041 31.383 30.300 0.070 0.000 1.160 40 R HN 0.466 nan 8.270 nan 0.000 0.457 41 H N 3.806 122.874 119.070 -0.003 0.000 2.529 41 H HA 0.154 4.710 4.556 -0.000 0.000 0.348 41 H C 0.421 175.740 175.328 -0.016 0.000 1.152 41 H CA -1.377 54.649 56.048 -0.038 0.000 1.202 41 H CB 0.824 30.499 29.762 -0.145 0.000 1.562 41 H HN 0.760 nan 8.280 nan 0.000 0.515 42 W N 4.107 125.403 121.300 -0.008 0.000 2.699 42 W HA 0.067 4.727 4.660 0.000 0.000 0.249 42 W C 0.686 177.062 176.519 -0.239 0.000 1.280 42 W CA 0.129 57.408 57.345 -0.110 0.000 1.345 42 W CB -0.051 29.379 29.460 -0.050 0.000 1.128 42 W HN 0.505 nan 8.180 nan 0.000 0.642 43 R N 0.048 119.867 120.500 -1.135 0.000 2.144 43 R HA 0.112 4.452 4.340 -0.000 0.000 0.195 43 R C 2.603 178.596 176.300 -0.513 0.000 1.077 43 R CA -0.152 55.382 56.100 -0.943 0.000 1.120 43 R CB -0.003 29.413 30.300 -1.472 0.000 1.060 43 R HN -0.221 nan 8.270 nan 0.000 0.520 44 R N 0.791 121.000 120.500 -0.486 0.000 2.148 44 R HA 0.083 4.423 4.340 -0.000 0.000 0.223 44 R C 0.287 176.533 176.300 -0.090 0.000 1.088 44 R CA 0.691 56.685 56.100 -0.178 0.000 0.985 44 R CB -0.294 29.988 30.300 -0.030 0.000 0.880 44 R HN 0.320 nan 8.270 nan 0.000 0.451 45 N N 0.544 119.200 118.700 -0.073 0.000 2.518 45 N HA 0.133 4.873 4.740 -0.000 0.000 0.284 45 N C -1.163 174.337 175.510 -0.018 0.000 1.230 45 N CA -0.440 52.598 53.050 -0.021 0.000 0.941 45 N CB 1.386 39.884 38.487 0.019 0.000 1.219 45 N HN -0.140 nan 8.380 nan 0.000 0.560 46 D N -0.485 119.915 120.400 0.001 0.000 2.649 46 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 46 D C -0.252 176.059 176.300 0.018 0.000 1.112 46 D CA -0.394 53.610 54.000 0.007 0.000 0.850 46 D CB 1.570 42.370 40.800 0.001 0.000 1.399 46 D HN 0.477 nan 8.370 nan 0.000 0.503 47 T N 0.203 114.772 114.554 0.024 0.000 2.902 47 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 47 T C 0.192 174.904 174.700 0.020 0.000 1.048 47 T CA -0.588 61.528 62.100 0.026 0.000 0.941 47 T CB 0.826 69.715 68.868 0.034 0.000 1.432 47 T HN 0.125 nan 8.240 nan 0.000 0.586 48 D N 0.040 120.451 120.400 0.019 0.000 2.423 48 D HA 0.510 5.150 4.640 -0.000 0.000 0.255 48 D C -0.015 176.293 176.300 0.014 0.000 1.174 48 D CA 0.203 54.212 54.000 0.015 0.000 1.008 48 D CB 0.351 41.159 40.800 0.014 0.000 1.101 48 D HN 0.846 nan 8.370 nan 0.000 0.516 49 E N 0.000 120.207 120.200 0.012 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.011 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440