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 3gxq_1_A DATA FIRST_RESID 7 DATA SEQUENCE NSVFFGKKKK VSLHLLVDPD MKDEIIKYAQ EKDFDNVSQA GREILKKGLE DATA SEQUENCE QIA 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.715 175.510 0.342 0.000 1.280 7 N CA 0.000 53.210 53.050 0.266 0.000 0.885 7 N CB 0.000 38.572 38.487 0.142 0.000 1.341 8 S N -0.961 114.876 115.700 0.229 0.000 3.633 8 S HA -0.160 4.302 4.470 -0.013 0.000 0.637 8 S C -0.535 174.190 174.600 0.208 0.000 2.289 8 S CA 0.265 58.573 58.200 0.180 0.000 2.476 8 S CB -1.110 62.185 63.200 0.160 0.000 0.330 8 S HN 0.600 nan 8.310 nan 0.000 1.787 9 V N 2.793 122.799 119.914 0.154 0.000 2.572 9 V HA 0.569 4.682 4.120 -0.013 0.000 0.291 9 V C 0.017 176.292 176.094 0.302 0.000 1.039 9 V CA 1.015 63.376 62.300 0.102 0.000 1.055 9 V CB -0.844 31.020 31.823 0.068 0.000 0.969 9 V HN 0.887 nan 8.190 nan 0.000 0.482 10 F N 2.938 122.931 119.950 0.071 0.000 2.725 10 F HA 0.527 5.049 4.527 -0.008 0.000 0.311 10 F C -1.239 174.659 175.800 0.162 0.000 1.121 10 F CA -1.551 56.510 58.000 0.102 0.000 0.978 10 F CB 0.669 39.714 39.000 0.075 0.000 1.274 10 F HN 0.318 nan 8.300 nan 0.000 0.440 11 F N 3.240 123.288 119.950 0.163 0.000 2.578 11 F HA 0.448 4.966 4.527 -0.015 0.000 0.376 11 F C 1.336 177.183 175.800 0.080 0.000 1.085 11 F CA 1.413 59.455 58.000 0.069 0.000 1.260 11 F CB 0.865 39.912 39.000 0.077 0.000 1.095 11 F HN 1.175 nan 8.300 nan 0.000 0.573 12 G N 4.124 112.668 108.800 -0.426 0.000 2.205 12 G HA2 -0.342 3.611 3.960 -0.013 0.000 0.261 12 G HA3 -0.342 3.611 3.960 -0.013 0.000 0.261 12 G C 0.629 175.405 174.900 -0.207 0.000 0.980 12 G CA 0.258 45.136 45.100 -0.369 0.000 0.632 12 G HN 0.803 nan 8.290 nan 0.000 0.533 13 K N 1.006 121.208 120.400 -0.331 0.000 2.484 13 K HA 0.201 4.513 4.320 -0.013 0.000 0.280 13 K C 0.689 177.119 176.600 -0.282 0.000 1.013 13 K CA -0.193 55.775 56.287 -0.531 0.000 1.029 13 K CB 0.347 32.055 32.500 -1.320 0.000 0.902 13 K HN 0.048 nan 8.250 nan 0.000 0.481 14 K N 3.907 124.212 120.400 -0.158 0.000 2.350 14 K HA 0.047 4.359 4.320 -0.013 0.000 0.279 14 K C -0.467 176.071 176.600 -0.104 0.000 1.027 14 K CA 0.296 56.522 56.287 -0.101 0.000 0.969 14 K CB 0.713 33.186 32.500 -0.045 0.000 0.954 14 K HN 0.514 nan 8.250 nan 0.000 0.474 15 K N 2.517 122.867 120.400 -0.083 0.000 2.219 15 K HA 0.065 4.377 4.320 -0.013 0.000 0.258 15 K C 0.165 176.739 176.600 -0.044 0.000 1.008 15 K CA 0.087 56.334 56.287 -0.067 0.000 0.928 15 K CB 0.533 33.001 32.500 -0.053 0.000 0.983 15 K HN 0.366 nan 8.250 nan 0.000 0.484 16 K N 0.515 120.894 120.400 -0.034 0.000 2.126 16 K HA 0.248 4.561 4.320 -0.013 0.000 0.257 16 K C -0.589 176.002 176.600 -0.015 0.000 1.007 16 K CA -0.691 55.585 56.287 -0.018 0.000 0.928 16 K CB 1.005 33.498 32.500 -0.012 0.000 1.013 16 K HN 0.334 nan 8.250 nan 0.000 0.473 17 V N -1.439 118.471 119.914 -0.007 0.000 2.667 17 V HA 0.356 4.468 4.120 -0.013 0.000 0.308 17 V C 0.009 176.104 176.094 0.002 0.000 1.048 17 V CA -1.079 61.219 62.300 -0.003 0.000 0.928 17 V CB 1.722 33.545 31.823 -0.000 0.000 1.004 17 V HN 0.721 nan 8.190 nan 0.000 0.444 18 S N 2.917 118.619 115.700 0.003 0.000 2.525 18 S HA 0.379 4.841 4.470 -0.013 0.000 0.285 18 S C -0.578 174.041 174.600 0.031 0.000 1.283 18 S CA -0.160 58.045 58.200 0.009 0.000 1.072 18 S CB -0.205 62.998 63.200 0.005 0.000 0.867 18 S HN 0.873 nan 8.310 nan 0.000 0.492 19 L N 6.758 128.004 121.223 0.039 0.000 2.325 19 L HA 0.518 4.850 4.340 -0.013 0.000 0.281 19 L C -0.713 176.226 176.870 0.115 0.000 1.004 19 L CA -0.174 54.702 54.840 0.060 0.000 0.823 19 L CB 1.518 43.600 42.059 0.038 0.000 1.236 19 L HN 0.873 nan 8.230 nan 0.000 0.415 20 H N 6.914 125.983 119.070 -0.002 0.000 2.823 20 H HA 0.657 5.213 4.556 -0.000 0.000 0.332 20 H C -1.631 173.696 175.328 -0.002 0.000 0.980 20 H CA -0.953 55.094 56.048 -0.001 0.000 1.286 20 H CB 1.261 31.023 29.762 -0.001 0.000 1.541 20 H HN 0.602 nan 8.280 nan 0.000 0.521 21 L N 2.926 124.206 121.223 0.095 0.000 2.540 21 L HA 0.476 4.808 4.340 -0.013 0.000 0.256 21 L C -1.806 175.051 176.870 -0.022 0.000 1.001 21 L CA -1.163 53.650 54.840 -0.044 0.000 0.843 21 L CB 1.040 43.091 42.059 -0.014 0.000 1.436 21 L HN 0.557 nan 8.230 nan 0.000 0.410 22 L N 2.609 123.797 121.223 -0.058 0.000 2.326 22 L HA 0.822 5.154 4.340 -0.013 0.000 0.278 22 L C 0.288 177.151 176.870 -0.013 0.000 1.092 22 L CA -0.784 54.038 54.840 -0.030 0.000 0.810 22 L CB 1.492 43.524 42.059 -0.046 0.000 1.153 22 L HN 0.655 nan 8.230 nan 0.000 0.439 23 V N -1.548 118.366 119.914 0.000 0.000 3.130 23 V HA 0.554 4.666 4.120 -0.013 0.000 0.310 23 V C -0.625 175.469 176.094 0.001 0.000 1.158 23 V CA -1.097 61.203 62.300 -0.000 0.000 1.029 23 V CB 2.090 33.915 31.823 0.004 0.000 1.057 23 V HN 0.500 nan 8.190 nan 0.000 0.436 24 D N 2.127 122.527 120.400 -0.001 0.000 2.382 24 D HA 0.298 4.930 4.640 -0.013 0.000 0.240 24 D C -1.698 174.604 176.300 0.004 0.000 1.146 24 D CA -1.345 52.655 54.000 0.000 0.000 0.897 24 D CB 1.627 42.426 40.800 -0.001 0.000 1.197 24 D HN 0.420 nan 8.370 nan 0.000 0.432 25 P HA -0.126 nan 4.420 nan 0.000 0.214 25 P C 0.662 177.967 177.300 0.008 0.000 1.163 25 P CA 1.110 64.215 63.100 0.008 0.000 0.883 25 P CB 0.287 31.991 31.700 0.007 0.000 0.788 26 D N -1.062 119.341 120.400 0.006 0.000 2.133 26 D HA -0.201 4.431 4.640 -0.013 0.000 0.195 26 D C 1.898 178.202 176.300 0.006 0.000 0.997 26 D CA 1.248 55.252 54.000 0.006 0.000 0.840 26 D CB -0.776 40.026 40.800 0.004 0.000 0.947 26 D HN 0.184 nan 8.370 nan 0.000 0.452 27 M N 0.519 120.120 119.600 0.002 0.000 2.086 27 M HA -0.194 4.278 4.480 -0.013 0.000 0.261 27 M C 2.086 178.387 176.300 0.003 0.000 1.067 27 M CA 1.592 56.891 55.300 -0.002 0.000 1.116 27 M CB 0.087 32.684 32.600 -0.006 0.000 1.348 27 M HN -0.184 nan 8.290 nan 0.000 0.407 28 K N -0.373 120.032 120.400 0.008 0.000 2.147 28 K HA -0.237 4.075 4.320 -0.013 0.000 0.205 28 K C 1.466 178.079 176.600 0.020 0.000 1.049 28 K CA 2.012 58.308 56.287 0.015 0.000 0.936 28 K CB -0.162 32.349 32.500 0.019 0.000 0.722 28 K HN 0.404 nan 8.250 nan 0.000 0.446 29 D N 0.553 120.965 120.400 0.019 0.000 2.149 29 D HA -0.119 4.513 4.640 -0.013 0.000 0.201 29 D C 1.394 177.713 176.300 0.032 0.000 0.972 29 D CA 1.194 55.208 54.000 0.024 0.000 0.835 29 D CB 0.220 41.031 40.800 0.019 0.000 0.966 29 D HN 0.301 nan 8.370 nan 0.000 0.476 30 E N -0.220 119.996 120.200 0.027 0.000 2.077 30 E HA -0.128 4.214 4.350 -0.013 0.000 0.193 30 E C 2.283 178.920 176.600 0.061 0.000 0.989 30 E CA 0.709 57.132 56.400 0.038 0.000 0.800 30 E CB -0.016 29.694 29.700 0.016 0.000 0.746 30 E HN 0.428 nan 8.360 nan 0.000 0.452 31 I N 0.799 121.390 120.570 0.036 0.000 2.315 31 I HA -0.243 3.919 4.170 -0.013 0.000 0.248 31 I C 2.301 178.479 176.117 0.101 0.000 1.117 31 I CA 0.953 62.279 61.300 0.043 0.000 1.404 31 I CB -0.173 37.832 38.000 0.008 0.000 1.071 31 I HN 0.114 nan 8.210 nan 0.000 0.419 32 I N 0.656 121.269 120.570 0.072 0.000 2.286 32 I HA -0.248 3.914 4.170 -0.013 0.000 0.245 32 I C 2.488 178.647 176.117 0.070 0.000 1.104 32 I CA 1.337 62.677 61.300 0.066 0.000 1.397 32 I CB -0.206 37.820 38.000 0.043 0.000 1.072 32 I HN 0.104 nan 8.210 nan 0.000 0.417 33 K N 0.049 120.491 120.400 0.070 0.000 2.026 33 K HA -0.252 4.060 4.320 -0.013 0.000 0.208 33 K C 2.153 178.791 176.600 0.064 0.000 1.048 33 K CA 1.768 58.087 56.287 0.054 0.000 0.929 33 K CB -0.393 32.138 32.500 0.052 0.000 0.713 33 K HN 0.224 nan 8.250 nan 0.000 0.439 34 Y N 0.866 121.156 120.300 -0.017 0.000 2.207 34 Y HA -0.280 4.261 4.550 -0.015 0.000 0.287 34 Y C 2.022 177.901 175.900 -0.035 0.000 1.156 34 Y CA 1.538 59.623 58.100 -0.025 0.000 1.182 34 Y CB -0.191 38.259 38.460 -0.018 0.000 0.979 34 Y HN 0.080 nan 8.280 nan 0.000 0.521 35 A N -0.050 122.854 122.820 0.140 0.000 1.930 35 A HA -0.183 4.129 4.320 -0.013 0.000 0.217 35 A C 2.071 179.627 177.584 -0.047 0.000 1.175 35 A CA 1.633 53.706 52.037 0.061 0.000 0.627 35 A CB -0.543 18.518 19.000 0.101 0.000 0.815 35 A HN 0.658 nan 8.150 nan 0.000 0.443 36 Q N -0.270 119.507 119.800 -0.038 0.000 2.123 36 Q HA -0.194 4.138 4.340 -0.013 0.000 0.199 36 Q C 1.933 177.856 176.000 -0.129 0.000 0.966 36 Q CA 1.560 57.332 55.803 -0.051 0.000 0.845 36 Q CB -0.204 28.522 28.738 -0.019 0.000 0.907 36 Q HN 0.988 nan 8.270 nan 0.000 0.439 37 E N 0.070 120.163 120.200 -0.179 0.000 2.230 37 E HA -0.044 4.298 4.350 -0.013 0.000 0.192 37 E C 1.416 177.804 176.600 -0.353 0.000 0.987 37 E CA 0.545 56.805 56.400 -0.233 0.000 0.841 37 E CB 0.223 29.802 29.700 -0.203 0.000 0.783 37 E HN 0.002 nan 8.360 nan 0.000 0.481 38 K N 0.042 120.164 120.400 -0.462 0.000 2.435 38 K HA 0.135 4.447 4.320 -0.013 0.000 0.199 38 K C 0.232 176.569 176.600 -0.438 0.000 1.153 38 K CA 0.318 56.304 56.287 -0.503 0.000 0.974 38 K CB 0.916 32.983 32.500 -0.722 0.000 0.997 38 K HN 0.085 nan 8.250 nan 0.000 0.547 39 D N 0.238 120.438 120.400 -0.334 0.000 2.571 39 D HA 0.180 4.812 4.640 -0.013 0.000 0.239 39 D C -0.492 175.793 176.300 -0.025 0.000 1.267 39 D CA -0.329 53.571 54.000 -0.167 0.000 0.823 39 D CB 0.195 41.002 40.800 0.012 0.000 1.056 39 D HN 0.009 nan 8.370 nan 0.000 0.494 40 F N 1.228 121.164 119.950 -0.024 0.000 3.091 40 F HA -0.298 4.220 4.527 -0.015 0.000 0.288 40 F C 0.704 176.502 175.800 -0.003 0.000 0.907 40 F CA 0.476 58.468 58.000 -0.013 0.000 1.028 40 F CB -1.915 37.081 39.000 -0.006 0.000 1.022 40 F HN 0.055 nan 8.300 nan 0.000 0.665 41 D N -0.292 120.165 120.400 0.095 0.000 3.077 41 D HA -0.271 4.361 4.640 -0.013 0.000 0.217 41 D C 0.070 176.419 176.300 0.082 0.000 1.162 41 D CA 1.288 55.333 54.000 0.075 0.000 0.943 41 D CB -0.693 40.152 40.800 0.075 0.000 1.122 41 D HN 0.469 nan 8.370 nan 0.000 0.413 42 N N 0.200 118.962 118.700 0.103 0.000 2.448 42 N HA 0.116 4.848 4.740 -0.013 0.000 0.250 42 N C 1.288 176.846 175.510 0.080 0.000 1.136 42 N CA 0.024 53.128 53.050 0.090 0.000 0.953 42 N CB 0.890 39.441 38.487 0.107 0.000 1.251 42 N HN 0.044 nan 8.380 nan 0.000 0.502 43 V N 2.915 122.867 119.914 0.065 0.000 2.343 43 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 43 V C 2.341 178.470 176.094 0.058 0.000 1.051 43 V CA 2.257 64.596 62.300 0.063 0.000 1.036 43 V CB -0.694 31.157 31.823 0.047 0.000 0.654 43 V HN 0.812 nan 8.190 nan 0.000 0.451 44 S N -0.000 115.727 115.700 0.046 0.000 2.402 44 S HA -0.298 4.164 4.470 -0.013 0.000 0.229 44 S C 1.942 176.571 174.600 0.048 0.000 1.021 44 S CA 1.657 59.880 58.200 0.037 0.000 0.974 44 S CB -0.420 62.795 63.200 0.025 0.000 0.800 44 S HN 0.549 nan 8.310 nan 0.000 0.484 45 Q N 2.184 122.023 119.800 0.065 0.000 2.079 45 Q HA 0.183 4.515 4.340 -0.013 0.000 0.200 45 Q C 2.151 178.211 176.000 0.098 0.000 0.974 45 Q CA 1.883 57.733 55.803 0.079 0.000 0.840 45 Q CB -1.046 27.749 28.738 0.095 0.000 0.898 45 Q HN 0.642 nan 8.270 nan 0.000 0.430 46 A N -0.247 122.647 122.820 0.124 0.000 1.930 46 A HA 0.001 4.313 4.320 -0.013 0.000 0.217 46 A C 2.270 179.879 177.584 0.042 0.000 1.175 46 A CA 1.493 53.640 52.037 0.183 0.000 0.627 46 A CB -1.267 17.890 19.000 0.263 0.000 0.815 46 A HN 0.548 nan 8.150 nan 0.000 0.443 47 G N -0.424 108.392 108.800 0.028 0.000 2.408 47 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.217 47 G HA3 -0.196 3.757 3.960 -0.013 0.000 0.217 47 G C 1.764 176.654 174.900 -0.015 0.000 1.150 47 G CA 0.797 45.891 45.100 -0.009 0.000 0.776 47 G HN 0.582 nan 8.290 nan 0.000 0.542 48 R N 0.483 120.989 120.500 0.010 0.000 2.066 48 R HA -0.001 4.331 4.340 -0.013 0.000 0.232 48 R C 2.487 178.788 176.300 0.001 0.000 1.131 48 R CA 1.309 57.416 56.100 0.011 0.000 0.955 48 R CB -0.383 29.934 30.300 0.028 0.000 0.851 48 R HN 0.450 nan 8.270 nan 0.000 0.432 49 E N 0.852 121.060 120.200 0.014 0.000 2.058 49 E HA -0.198 4.144 4.350 -0.013 0.000 0.194 49 E C 2.084 178.644 176.600 -0.067 0.000 0.997 49 E CA 1.273 57.680 56.400 0.011 0.000 0.801 49 E CB -0.213 29.544 29.700 0.094 0.000 0.746 49 E HN 0.347 nan 8.360 nan 0.000 0.450 50 I N 0.995 121.473 120.570 -0.153 0.000 2.252 50 I HA -0.258 3.904 4.170 -0.013 0.000 0.245 50 I C 2.420 178.474 176.117 -0.104 0.000 1.102 50 I CA 0.856 62.034 61.300 -0.203 0.000 1.385 50 I CB -0.180 37.653 38.000 -0.279 0.000 1.064 50 I HN 0.083 nan 8.210 nan 0.000 0.414 51 L N 0.637 121.820 121.223 -0.067 0.000 2.046 51 L HA -0.246 4.086 4.340 -0.013 0.000 0.208 51 L C 2.650 179.503 176.870 -0.028 0.000 1.077 51 L CA 1.499 56.315 54.840 -0.039 0.000 0.747 51 L CB -0.514 41.532 42.059 -0.022 0.000 0.896 51 L HN 0.216 nan 8.230 nan 0.000 0.432 52 K N 0.505 120.892 120.400 -0.022 0.000 2.057 52 K HA -0.214 4.098 4.320 -0.013 0.000 0.207 52 K C 2.093 178.684 176.600 -0.015 0.000 1.049 52 K CA 1.473 57.754 56.287 -0.010 0.000 0.931 52 K CB 0.085 32.586 32.500 0.002 0.000 0.714 52 K HN 0.201 nan 8.250 nan 0.000 0.440 53 K N -0.701 119.682 120.400 -0.029 0.000 2.148 53 K HA -0.064 4.249 4.320 -0.013 0.000 0.204 53 K C 2.094 178.676 176.600 -0.030 0.000 1.050 53 K CA 1.190 57.459 56.287 -0.030 0.000 0.942 53 K CB -0.092 32.378 32.500 -0.049 0.000 0.724 53 K HN 0.311 nan 8.250 nan 0.000 0.446 54 G N 1.107 109.885 108.800 -0.036 0.000 2.403 54 G HA2 -0.174 3.778 3.960 -0.013 0.000 0.216 54 G HA3 -0.174 3.778 3.960 -0.013 0.000 0.216 54 G C 1.451 176.339 174.900 -0.019 0.000 1.154 54 G CA 0.299 45.381 45.100 -0.030 0.000 0.784 54 G HN 0.070 nan 8.290 nan 0.000 0.538 55 L N 0.878 122.092 121.223 -0.016 0.000 2.093 55 L HA -0.048 4.284 4.340 -0.013 0.000 0.208 55 L C 2.943 179.809 176.870 -0.007 0.000 1.085 55 L CA 1.359 56.193 54.840 -0.009 0.000 0.755 55 L CB -0.377 41.679 42.059 -0.006 0.000 0.904 55 L HN 0.409 nan 8.230 nan 0.000 0.435 56 E N 0.120 120.316 120.200 -0.006 0.000 2.338 56 E HA -0.294 4.048 4.350 -0.013 0.000 0.197 56 E C 1.870 178.467 176.600 -0.005 0.000 1.007 56 E CA 0.867 57.265 56.400 -0.004 0.000 0.849 56 E CB -0.257 29.442 29.700 -0.002 0.000 0.774 56 E HN 0.617 nan 8.360 nan 0.000 0.506 57 Q N 0.889 120.685 119.800 -0.007 0.000 2.432 57 Q HA -0.055 4.278 4.340 -0.013 0.000 0.205 57 Q C 1.795 177.792 176.000 -0.007 0.000 0.945 57 Q CA 0.486 56.285 55.803 -0.007 0.000 0.924 57 Q CB 0.230 28.962 28.738 -0.011 0.000 1.016 57 Q HN 0.200 nan 8.270 nan 0.000 0.503 58 I N 0.369 120.935 120.570 -0.006 0.000 2.429 58 I HA 0.287 4.449 4.170 -0.013 0.000 0.247 58 I C 1.096 177.211 176.117 -0.004 0.000 1.099 58 I CA 1.061 62.358 61.300 -0.005 0.000 1.422 58 I CB -0.740 37.257 38.000 -0.006 0.000 1.112 58 I HN 0.325 nan 8.210 nan 0.000 0.430 59 A N 0.000 122.818 122.820 -0.003 0.000 0.000 59 A HA 0.000 4.312 4.320 -0.013 0.000 0.000 59 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 59 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 59 A HN 0.000 nan 8.150 nan 0.000 0.000