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 3df2_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.104 45.100 0.006 0.000 0.502 4 I N -1.076 119.498 120.570 0.007 0.000 3.419 4 I HA -0.239 3.931 4.170 0.000 0.000 0.221 4 I C 0.158 176.280 176.117 0.008 0.000 0.504 4 I CA 1.871 63.175 61.300 0.007 0.000 1.341 4 I CB -0.805 37.199 38.000 0.006 0.000 1.099 4 I HN 0.253 nan 8.210 nan 0.000 0.328 5 R N 2.117 122.623 120.500 0.009 0.000 3.220 5 R HA 0.388 4.728 4.340 0.000 0.000 0.324 5 R C -0.051 176.257 176.300 0.013 0.000 1.283 5 R CA -0.581 55.526 56.100 0.011 0.000 1.387 5 R CB 0.106 30.412 30.300 0.010 0.000 1.413 5 R HN 0.530 nan 8.270 nan 0.000 0.610 6 E N 1.612 121.820 120.200 0.014 0.000 2.565 6 E HA -0.118 4.232 4.350 0.000 0.000 0.268 6 E C -0.005 176.608 176.600 0.021 0.000 1.000 6 E CA 0.859 57.269 56.400 0.016 0.000 0.964 6 E CB 0.544 30.253 29.700 0.015 0.000 0.955 6 E HN 0.023 nan 8.360 nan 0.000 0.459 7 K N 1.756 122.170 120.400 0.024 0.000 2.295 7 K HA 0.270 4.590 4.320 0.000 0.000 0.270 7 K C -0.203 176.422 176.600 0.040 0.000 1.011 7 K CA -0.266 56.040 56.287 0.032 0.000 0.953 7 K CB 0.717 33.238 32.500 0.035 0.000 0.956 7 K HN 0.311 nan 8.250 nan 0.000 0.477 8 I N 3.151 123.752 120.570 0.052 0.000 2.619 8 I HA 0.164 4.334 4.170 0.000 0.000 0.292 8 I C -0.730 175.447 176.117 0.101 0.000 1.100 8 I CA -0.963 60.376 61.300 0.065 0.000 1.043 8 I CB 1.998 40.031 38.000 0.055 0.000 1.239 8 I HN 0.604 nan 8.210 nan 0.000 0.420 9 K N 6.488 126.965 120.400 0.128 0.000 2.274 9 K HA 0.457 4.777 4.320 0.000 0.000 0.262 9 K C -1.561 175.178 176.600 0.231 0.000 0.961 9 K CA -0.693 55.730 56.287 0.226 0.000 0.833 9 K CB 2.015 34.680 32.500 0.274 0.000 1.102 9 K HN 0.259 nan 8.250 nan 0.000 0.436 10 L N 3.555 124.952 121.223 0.291 0.000 2.261 10 L HA 0.227 4.567 4.340 0.000 0.000 0.289 10 L C -0.254 176.932 176.870 0.526 0.000 1.059 10 L CA -0.596 54.444 54.840 0.333 0.000 0.816 10 L CB 1.216 43.439 42.059 0.273 0.000 1.191 10 L HN 0.406 nan 8.230 nan 0.000 0.431 11 V N 2.049 122.194 119.914 0.384 0.000 2.649 11 V HA 0.296 4.416 4.120 0.000 0.000 0.292 11 V C 0.727 176.960 176.094 0.232 0.000 1.055 11 V CA -0.614 61.879 62.300 0.321 0.000 1.023 11 V CB 1.566 33.457 31.823 0.112 0.000 0.992 11 V HN 0.831 nan 8.190 nan 0.000 0.480 12 S N 2.626 118.372 115.700 0.076 0.000 2.505 12 S HA 0.085 4.555 4.470 0.000 0.000 0.276 12 S C 1.512 175.959 174.600 -0.254 0.000 1.274 12 S CA -0.049 57.869 58.200 -0.470 0.000 1.053 12 S CB 0.884 63.931 63.200 -0.255 0.000 0.919 12 S HN 1.067 nan 8.310 nan 0.000 0.490 13 S N 4.975 120.498 115.700 -0.296 0.000 2.400 13 S HA 0.013 4.483 4.470 0.000 0.000 0.232 13 S C 1.082 175.611 174.600 -0.118 0.000 1.025 13 S CA 0.484 58.596 58.200 -0.147 0.000 0.993 13 S CB -0.911 62.217 63.200 -0.119 0.000 0.808 13 S HN 1.159 nan 8.310 nan 0.000 0.478 14 A N 1.327 124.055 122.820 -0.154 0.000 2.492 14 A HA 0.508 4.828 4.320 0.000 0.000 0.236 14 A C 1.166 178.709 177.584 -0.068 0.000 1.078 14 A CA 0.073 52.048 52.037 -0.103 0.000 0.773 14 A CB -0.475 18.452 19.000 -0.121 0.000 1.023 14 A HN 0.662 nan 8.150 nan 0.000 0.504 15 G N 0.365 109.137 108.800 -0.048 0.000 3.325 15 G HA2 0.381 4.341 3.960 0.000 0.000 0.242 15 G HA3 0.381 4.341 3.960 0.000 0.000 0.242 15 G C 0.346 175.232 174.900 -0.022 0.000 1.120 15 G CA 0.864 45.945 45.100 -0.031 0.000 1.778 15 G HN 0.973 nan 8.290 nan 0.000 0.610 16 T N -2.000 112.544 114.554 -0.017 0.000 2.907 16 T HA 0.575 4.925 4.350 0.000 0.000 0.290 16 T C 1.340 176.066 174.700 0.043 0.000 1.066 16 T CA 0.252 62.360 62.100 0.012 0.000 1.012 16 T CB 1.789 70.665 68.868 0.015 0.000 1.184 16 T HN 0.065 nan 8.240 nan 0.000 0.522 17 G N 0.415 109.257 108.800 0.070 0.000 2.939 17 G HA2 0.104 4.064 3.960 0.000 0.000 0.210 17 G HA3 0.104 4.064 3.960 0.000 0.000 0.210 17 G C 0.722 175.736 174.900 0.190 0.000 1.160 17 G CA -0.005 45.139 45.100 0.072 0.000 0.770 17 G HN 0.877 nan 8.290 nan 0.000 0.543 18 H N 0.511 119.673 119.070 0.153 0.000 2.895 18 H HA 0.297 4.853 4.556 0.000 0.000 0.371 18 H C -0.155 175.456 175.328 0.471 0.000 1.219 18 H CA 0.878 57.071 56.048 0.242 0.000 1.431 18 H CB 0.334 30.141 29.762 0.075 0.000 1.414 18 H HN 0.178 nan 8.280 nan 0.000 0.617 19 F N 0.446 119.980 119.950 -0.693 0.000 2.900 19 F HA 0.395 4.922 4.527 0.000 0.000 0.321 19 F C -2.314 173.141 175.800 -0.576 0.000 1.160 19 F CA -1.323 56.561 58.000 -0.194 0.000 0.890 19 F CB 0.317 39.293 39.000 -0.040 0.000 1.334 19 F HN 0.357 nan 8.300 nan 0.000 0.459 20 Y N -0.569 119.577 120.300 -0.257 0.000 2.730 20 Y HA 0.770 5.320 4.550 -0.000 0.000 0.325 20 Y C 0.021 175.815 175.900 -0.176 0.000 1.132 20 Y CA -0.634 57.247 58.100 -0.364 0.000 1.206 20 Y CB 2.005 40.260 38.460 -0.342 0.000 1.390 20 Y HN 0.876 nan 8.280 nan 0.000 0.555 21 T N -0.214 114.378 114.554 0.062 0.000 2.982 21 T HA 0.577 4.927 4.350 0.000 0.000 0.321 21 T C -0.919 173.813 174.700 0.053 0.000 1.229 21 T CA -0.127 62.011 62.100 0.063 0.000 1.044 21 T CB 1.387 70.260 68.868 0.009 0.000 1.184 21 T HN 0.821 nan 8.240 nan 0.000 0.477 22 T N 1.382 115.968 114.554 0.054 0.000 2.663 22 T HA 0.742 5.092 4.350 0.000 0.000 0.297 22 T C -1.522 173.198 174.700 0.034 0.000 1.505 22 T CA 0.282 62.401 62.100 0.033 0.000 1.024 22 T CB 0.955 69.835 68.868 0.019 0.000 1.865 22 T HN 1.126 nan 8.240 nan 0.000 0.453 23 T N -0.022 114.547 114.554 0.025 0.000 2.868 23 T HA 0.809 5.159 4.350 0.000 0.000 0.306 23 T C -1.374 173.338 174.700 0.019 0.000 1.224 23 T CA -0.834 61.280 62.100 0.023 0.000 1.012 23 T CB 2.206 71.085 68.868 0.018 0.000 1.221 23 T HN 0.761 nan 8.240 nan 0.000 0.499 24 K N 0.269 120.680 120.400 0.019 0.000 2.536 24 K HA 0.443 4.763 4.320 0.000 0.000 0.269 24 K C -1.156 175.452 176.600 0.014 0.000 0.965 24 K CA -0.806 55.491 56.287 0.017 0.000 0.860 24 K CB 1.848 34.360 32.500 0.020 0.000 1.423 24 K HN 0.601 nan 8.250 nan 0.000 0.438 25 N N 2.801 121.508 118.700 0.012 0.000 3.188 25 N HA 0.018 4.758 4.740 0.000 0.000 0.279 25 N C 0.399 175.916 175.510 0.011 0.000 1.213 25 N CA 0.188 53.244 53.050 0.010 0.000 1.138 25 N CB 0.623 39.115 38.487 0.008 0.000 1.417 25 N HN 0.565 nan 8.380 nan 0.000 0.526 26 K N 1.752 122.159 120.400 0.012 0.000 2.127 26 K HA -0.112 4.208 4.320 0.000 0.000 0.208 26 K C 1.448 178.053 176.600 0.009 0.000 1.047 26 K CA 1.474 57.768 56.287 0.011 0.000 0.927 26 K CB 0.074 32.581 32.500 0.012 0.000 0.716 26 K HN 0.315 nan 8.250 nan 0.000 0.450 27 R N -0.599 119.906 120.500 0.008 0.000 2.211 27 R HA -0.110 4.230 4.340 0.000 0.000 0.240 27 R C 1.647 177.951 176.300 0.007 0.000 1.144 27 R CA 1.813 57.918 56.100 0.007 0.000 0.992 27 R CB -0.480 29.824 30.300 0.006 0.000 0.869 27 R HN 0.658 nan 8.270 nan 0.000 0.462 28 T N -3.838 110.721 114.554 0.007 0.000 2.986 28 T HA 0.188 4.538 4.350 0.000 0.000 0.264 28 T C 0.563 175.268 174.700 0.008 0.000 0.964 28 T CA -0.414 61.690 62.100 0.007 0.000 0.895 28 T CB 0.579 69.451 68.868 0.006 0.000 1.163 28 T HN -0.160 nan 8.240 nan 0.000 0.517 29 K N 2.179 122.584 120.400 0.009 0.000 2.954 29 K HA 0.347 4.667 4.320 0.000 0.000 0.171 29 K C -2.973 173.634 176.600 0.012 0.000 1.079 29 K CA -1.756 54.537 56.287 0.010 0.000 0.908 29 K CB 1.432 33.938 32.500 0.011 0.000 1.142 29 K HN 0.136 nan 8.250 nan 0.000 0.613 30 P HA -0.063 nan 4.420 nan 0.000 0.277 30 P C -0.623 176.684 177.300 0.012 0.000 1.617 30 P CA 0.522 63.628 63.100 0.011 0.000 0.829 30 P CB -0.033 31.673 31.700 0.009 0.000 1.774 31 E N -0.327 119.882 120.200 0.014 0.000 2.191 31 E HA 0.249 4.599 4.350 0.000 0.000 0.263 31 E C -0.539 176.074 176.600 0.020 0.000 0.881 31 E CA -1.089 55.320 56.400 0.016 0.000 0.757 31 E CB 1.453 31.161 29.700 0.015 0.000 1.147 31 E HN 0.067 nan 8.360 nan 0.000 0.414 32 K N 2.503 122.916 120.400 0.022 0.000 2.405 32 K HA -0.019 4.301 4.320 0.000 0.000 0.276 32 K C 0.321 176.941 176.600 0.034 0.000 1.099 32 K CA -0.100 56.204 56.287 0.029 0.000 1.120 32 K CB 0.045 32.562 32.500 0.028 0.000 0.877 32 K HN 0.405 nan 8.250 nan 0.000 0.472 33 L N 3.622 124.869 121.223 0.039 0.000 2.439 33 L HA 0.101 4.441 4.340 0.000 0.000 0.269 33 L C -0.322 176.583 176.870 0.059 0.000 1.179 33 L CA 0.584 55.450 54.840 0.042 0.000 0.828 33 L CB 0.520 42.602 42.059 0.038 0.000 1.106 33 L HN 0.644 nan 8.230 nan 0.000 0.467 34 E N 5.168 125.402 120.200 0.058 0.000 2.366 34 E HA 0.487 4.837 4.350 0.000 0.000 0.278 34 E C -0.388 176.254 176.600 0.069 0.000 0.923 34 E CA -0.503 55.944 56.400 0.078 0.000 0.761 34 E CB 1.661 31.401 29.700 0.066 0.000 1.231 34 E HN 0.776 nan 8.360 nan 0.000 0.443 35 L N -1.708 119.570 121.223 0.091 0.000 4.183 35 L HA 0.420 4.761 4.340 0.000 0.000 0.406 35 L C -0.671 176.259 176.870 0.100 0.000 1.119 35 L CA -0.674 54.207 54.840 0.069 0.000 1.467 35 L CB 0.192 42.270 42.059 0.030 0.000 1.684 35 L HN 0.564 nan 8.230 nan 0.000 0.633 36 K N 2.034 122.538 120.400 0.172 0.000 6.900 36 K HA -0.046 4.274 4.320 0.000 0.000 0.714 36 K C -1.158 175.585 176.600 0.239 0.000 2.527 36 K CA 1.033 57.466 56.287 0.244 0.000 1.868 36 K CB -0.313 32.297 32.500 0.184 0.000 2.325 36 K HN 0.485 nan 8.250 nan 0.000 0.231 37 K N 1.328 121.947 120.400 0.364 0.000 2.499 37 K HA 0.439 4.759 4.320 0.000 0.000 0.277 37 K C -1.064 175.602 176.600 0.110 0.000 1.025 37 K CA -1.088 55.225 56.287 0.044 0.000 0.900 37 K CB 0.903 32.993 32.500 -0.683 0.000 1.494 37 K HN 0.267 nan 8.250 nan 0.000 0.442 38 F N 2.428 122.155 119.950 -0.371 0.000 2.484 38 F HA 0.069 4.596 4.527 0.000 0.000 0.360 38 F C 0.217 176.042 175.800 0.041 0.000 1.101 38 F CA -0.186 57.547 58.000 -0.445 0.000 1.251 38 F CB 0.539 39.288 39.000 -0.419 0.000 1.132 38 F HN 0.310 nan 8.300 nan 0.000 0.570 39 D N 8.544 128.509 120.400 -0.726 0.000 2.485 39 D HA 0.250 4.890 4.640 0.000 0.000 0.229 39 D C -2.079 173.577 176.300 -1.073 0.000 1.101 39 D CA -1.941 51.648 54.000 -0.686 0.000 0.906 39 D CB 1.523 42.120 40.800 -0.339 0.000 1.019 39 D HN 0.262 nan 8.370 nan 0.000 0.516 40 P HA -0.178 nan 4.420 nan 0.000 0.218 40 P C 1.642 178.723 177.300 -0.366 0.000 1.146 40 P CA 0.599 63.355 63.100 -0.574 0.000 0.820 40 P CB 0.531 32.058 31.700 -0.289 0.000 0.778 41 V N -0.814 118.880 119.914 -0.365 0.000 2.295 41 V HA -0.164 3.956 4.120 0.000 0.000 0.246 41 V C 2.067 178.066 176.094 -0.159 0.000 1.049 41 V CA 1.997 64.194 62.300 -0.173 0.000 1.024 41 V CB -0.812 30.956 31.823 -0.092 0.000 0.648 41 V HN -0.019 nan 8.190 nan 0.000 0.447 42 V N -1.537 118.245 119.914 -0.219 0.000 3.621 42 V HA 0.242 4.362 4.120 0.000 0.000 0.285 42 V C 1.048 177.045 176.094 -0.163 0.000 1.346 42 V CA 0.008 62.217 62.300 -0.152 0.000 1.104 42 V CB -0.777 30.969 31.823 -0.129 0.000 0.913 42 V HN 0.590 nan 8.190 nan 0.000 0.432 43 R N 0.651 120.960 120.500 -0.317 0.000 3.333 43 R HA -0.177 4.163 4.340 0.000 0.000 0.256 43 R C -0.155 176.152 176.300 0.011 0.000 1.010 43 R CA 0.508 56.473 56.100 -0.225 0.000 0.680 43 R CB -1.218 29.137 30.300 0.093 0.000 1.102 43 R HN 0.491 nan 8.270 nan 0.000 0.440 44 Q N -0.071 119.608 119.800 -0.202 0.000 2.295 44 Q HA 0.160 4.500 4.340 0.000 0.000 0.268 44 Q C -1.209 174.852 176.000 0.102 0.000 1.010 44 Q CA -0.798 55.079 55.803 0.123 0.000 0.856 44 Q CB 1.480 30.258 28.738 0.067 0.000 1.349 44 Q HN 0.267 nan 8.270 nan 0.000 0.412 45 H N 0.599 119.828 119.070 0.265 0.000 3.145 45 H HA 0.238 4.795 4.556 0.000 0.000 0.288 45 H C 0.159 175.559 175.328 0.120 0.000 0.969 45 H CA 0.682 56.877 56.048 0.245 0.000 1.444 45 H CB 0.558 30.457 29.762 0.229 0.000 1.500 45 H HN 0.227 nan 8.280 nan 0.000 0.552 46 V N 4.204 124.206 119.914 0.147 0.000 3.165 46 V HA 0.417 4.537 4.120 0.000 0.000 0.307 46 V C -0.613 175.505 176.094 0.040 0.000 1.281 46 V CA -0.975 61.346 62.300 0.035 0.000 1.056 46 V CB 1.818 33.578 31.823 -0.105 0.000 1.178 46 V HN 0.543 nan 8.190 nan 0.000 0.475 47 I N 1.593 122.131 120.570 -0.052 0.000 2.365 47 I HA 0.389 4.559 4.170 0.000 0.000 0.291 47 I C -1.265 174.777 176.117 -0.126 0.000 1.004 47 I CA 0.206 61.501 61.300 -0.009 0.000 1.311 47 I CB 0.853 38.853 38.000 -0.000 0.000 1.401 47 I HN 0.371 nan 8.210 nan 0.000 0.491 48 Y N 5.906 126.249 120.300 0.072 0.000 2.328 48 Y HA 0.543 5.093 4.550 -0.000 0.000 0.336 48 Y C 0.301 176.244 175.900 0.071 0.000 0.960 48 Y CA -0.430 57.727 58.100 0.096 0.000 1.134 48 Y CB 1.590 40.124 38.460 0.123 0.000 1.166 48 Y HN 0.534 nan 8.280 nan 0.000 0.464 49 K N 0.856 121.365 120.400 0.181 0.000 2.082 49 K HA 0.505 4.825 4.320 0.000 0.000 0.246 49 K C -0.980 175.695 176.600 0.125 0.000 1.061 49 K CA -0.836 55.524 56.287 0.122 0.000 0.952 49 K CB 1.267 33.806 32.500 0.066 0.000 1.513 49 K HN 0.499 nan 8.250 nan 0.000 0.631 50 E N -0.571 119.678 120.200 0.081 0.000 5.234 50 E HA -0.161 4.189 4.350 0.000 0.000 0.170 50 E C -2.211 174.434 176.600 0.075 0.000 1.556 50 E CA 0.973 57.414 56.400 0.069 0.000 1.185 50 E CB -1.316 28.426 29.700 0.070 0.000 1.023 50 E HN 0.722 nan 8.360 nan 0.000 0.337 51 A N 5.185 128.039 122.820 0.056 0.000 2.512 51 A HA 0.488 4.808 4.320 0.000 0.000 0.290 51 A C 0.051 177.657 177.584 0.036 0.000 1.041 51 A CA -0.412 51.656 52.037 0.051 0.000 0.911 51 A CB 0.743 19.777 19.000 0.057 0.000 1.407 51 A HN 0.325 nan 8.150 nan 0.000 0.398 52 K N 0.000 120.418 120.400 0.031 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.301 56.287 0.023 0.000 0.000 52 K CB 0.000 32.512 32.500 0.020 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000