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 3i1r_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 -1.660 118.914 120.570 0.006 0.000 3.700 4 I HA -0.262 3.908 4.170 0.000 0.000 0.171 4 I C 0.519 176.640 176.117 0.007 0.000 0.373 4 I CA 2.013 63.317 61.300 0.006 0.000 1.250 4 I CB -0.426 37.578 38.000 0.005 0.000 1.079 4 I HN 0.526 nan 8.210 nan 0.000 0.249 5 R N 2.854 123.359 120.500 0.008 0.000 2.210 5 R HA 0.380 4.720 4.340 0.000 0.000 0.338 5 R C 0.070 176.377 176.300 0.012 0.000 1.062 5 R CA -0.347 55.759 56.100 0.010 0.000 0.902 5 R CB 0.610 30.916 30.300 0.010 0.000 1.050 5 R HN 0.495 nan 8.270 nan 0.000 0.461 6 E N 3.078 123.286 120.200 0.013 0.000 2.371 6 E HA 0.074 4.424 4.350 0.000 0.000 0.257 6 E C -0.620 175.992 176.600 0.019 0.000 1.134 6 E CA -0.383 56.026 56.400 0.014 0.000 0.919 6 E CB 0.984 30.691 29.700 0.013 0.000 1.025 6 E HN 0.326 nan 8.360 nan 0.000 0.438 7 K N 1.925 122.337 120.400 0.021 0.000 2.273 7 K HA 0.190 4.510 4.320 0.000 0.000 0.287 7 K C -0.330 176.291 176.600 0.035 0.000 1.089 7 K CA -0.345 55.960 56.287 0.030 0.000 0.909 7 K CB 0.364 32.883 32.500 0.031 0.000 1.123 7 K HN 0.227 nan 8.250 nan 0.000 0.473 8 I N 3.437 124.033 120.570 0.043 0.000 3.156 8 I HA 0.235 4.405 4.170 0.000 0.000 0.306 8 I C 0.279 176.444 176.117 0.080 0.000 1.048 8 I CA -0.410 60.921 61.300 0.052 0.000 1.207 8 I CB 0.856 38.887 38.000 0.051 0.000 1.456 8 I HN 0.571 nan 8.210 nan 0.000 0.616 9 K N 4.056 124.512 120.400 0.094 0.000 2.619 9 K HA 0.431 4.751 4.320 0.000 0.000 0.251 9 K C -1.772 174.932 176.600 0.173 0.000 0.987 9 K CA -0.529 55.852 56.287 0.156 0.000 0.844 9 K CB 0.826 33.378 32.500 0.087 0.000 1.237 9 K HN 0.425 nan 8.250 nan 0.000 0.447 10 L N 2.156 123.529 121.223 0.251 0.000 2.292 10 L HA 0.506 4.846 4.340 0.000 0.000 0.284 10 L C -0.088 177.078 176.870 0.493 0.000 1.065 10 L CA -1.297 53.729 54.840 0.309 0.000 0.806 10 L CB 1.427 43.653 42.059 0.278 0.000 1.175 10 L HN 0.270 nan 8.230 nan 0.000 0.431 11 V N 1.613 121.754 119.914 0.378 0.000 2.513 11 V HA 0.258 4.378 4.120 0.000 0.000 0.299 11 V C 0.367 176.414 176.094 -0.079 0.000 1.035 11 V CA -0.556 61.901 62.300 0.261 0.000 0.889 11 V CB 1.799 33.662 31.823 0.067 0.000 0.988 11 V HN 0.860 nan 8.190 nan 0.000 0.440 12 S N 2.556 118.018 115.700 -0.396 0.000 2.562 12 S HA 0.055 4.525 4.470 0.000 0.000 0.281 12 S C 1.525 175.843 174.600 -0.469 0.000 1.333 12 S CA 0.247 57.769 58.200 -1.131 0.000 1.052 12 S CB 0.995 63.872 63.200 -0.539 0.000 0.884 12 S HN 1.153 nan 8.310 nan 0.000 0.506 13 S N 4.257 119.703 115.700 -0.422 0.000 2.461 13 S HA 0.217 4.687 4.470 0.000 0.000 0.228 13 S C 0.892 175.410 174.600 -0.137 0.000 1.005 13 S CA 0.264 58.348 58.200 -0.194 0.000 0.942 13 S CB -0.561 62.560 63.200 -0.132 0.000 0.776 13 S HN 1.032 nan 8.310 nan 0.000 0.514 14 A N 0.821 123.547 122.820 -0.157 0.000 2.386 14 A HA 0.591 4.911 4.320 0.000 0.000 0.246 14 A C 1.655 179.196 177.584 -0.071 0.000 1.089 14 A CA 0.027 52.007 52.037 -0.095 0.000 0.790 14 A CB -0.628 18.317 19.000 -0.092 0.000 1.042 14 A HN 0.476 nan 8.150 nan 0.000 0.497 15 G N -0.106 108.667 108.800 -0.045 0.000 2.450 15 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 15 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 15 G C 1.095 175.986 174.900 -0.015 0.000 1.130 15 G CA 1.487 46.570 45.100 -0.029 0.000 0.760 15 G HN 1.484 nan 8.290 nan 0.000 0.557 16 T N -1.126 113.422 114.554 -0.010 0.000 2.923 16 T HA 0.281 4.631 4.350 0.000 0.000 0.320 16 T C 1.437 176.172 174.700 0.058 0.000 1.074 16 T CA 0.582 62.699 62.100 0.028 0.000 1.131 16 T CB 1.302 70.194 68.868 0.040 0.000 1.058 16 T HN 0.262 nan 8.240 nan 0.000 0.535 17 G N 1.200 110.055 108.800 0.093 0.000 3.233 17 G HA2 0.077 4.037 3.960 0.000 0.000 0.227 17 G HA3 0.077 4.037 3.960 0.000 0.000 0.227 17 G C 0.593 175.645 174.900 0.253 0.000 1.175 17 G CA -0.284 44.886 45.100 0.117 0.000 0.781 17 G HN 1.031 nan 8.290 nan 0.000 0.542 18 H N 0.507 119.680 119.070 0.172 0.000 2.815 18 H HA 0.337 4.893 4.556 0.000 0.000 0.350 18 H C -0.943 174.635 175.328 0.416 0.000 1.080 18 H CA 0.202 56.376 56.048 0.209 0.000 1.433 18 H CB 0.484 30.291 29.762 0.074 0.000 1.432 18 H HN 0.114 nan 8.280 nan 0.000 0.592 19 F N 2.944 122.494 119.950 -0.667 0.000 2.622 19 F HA 0.331 4.858 4.527 0.000 0.000 0.318 19 F C -2.076 173.439 175.800 -0.475 0.000 1.135 19 F CA -1.331 56.527 58.000 -0.237 0.000 1.015 19 F CB -0.081 38.894 39.000 -0.042 0.000 1.275 19 F HN 0.301 nan 8.300 nan 0.000 0.457 20 Y N 0.782 120.894 120.300 -0.312 0.000 2.260 20 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 20 Y C 0.880 176.748 175.900 -0.054 0.000 1.317 20 Y CA 0.012 57.943 58.100 -0.282 0.000 1.514 20 Y CB 1.208 39.514 38.460 -0.257 0.000 1.382 20 Y HN 0.836 nan 8.280 nan 0.000 0.581 21 T N -0.031 114.594 114.554 0.118 0.000 2.991 21 T HA 0.527 4.877 4.350 0.000 0.000 0.303 21 T C -0.723 174.031 174.700 0.090 0.000 1.015 21 T CA -0.278 61.900 62.100 0.130 0.000 1.007 21 T CB 1.305 70.228 68.868 0.092 0.000 1.034 21 T HN 0.815 nan 8.240 nan 0.000 0.446 22 T N 1.960 116.565 114.554 0.085 0.000 2.606 22 T HA 0.836 5.186 4.350 0.000 0.000 0.289 22 T C -1.200 173.529 174.700 0.047 0.000 1.113 22 T CA 0.225 62.357 62.100 0.054 0.000 1.106 22 T CB 1.198 70.090 68.868 0.040 0.000 1.611 22 T HN 1.138 nan 8.240 nan 0.000 0.471 23 T N -0.166 114.408 114.554 0.034 0.000 2.868 23 T HA 0.801 5.151 4.350 0.000 0.000 0.306 23 T C -1.410 173.304 174.700 0.022 0.000 1.224 23 T CA -0.794 61.322 62.100 0.028 0.000 1.012 23 T CB 1.994 70.875 68.868 0.023 0.000 1.221 23 T HN 1.002 nan 8.240 nan 0.000 0.499 24 K N 0.494 120.906 120.400 0.020 0.000 2.579 24 K HA 0.531 4.851 4.320 0.000 0.000 0.284 24 K C -1.500 175.108 176.600 0.014 0.000 0.990 24 K CA -1.003 55.294 56.287 0.016 0.000 0.880 24 K CB 1.462 33.973 32.500 0.018 0.000 1.488 24 K HN 0.429 nan 8.250 nan 0.000 0.425 25 N N 1.766 120.473 118.700 0.011 0.000 2.448 25 N HA 0.032 4.772 4.740 0.000 0.000 0.250 25 N C 0.388 175.904 175.510 0.010 0.000 1.136 25 N CA 0.017 53.072 53.050 0.010 0.000 0.953 25 N CB 1.224 39.715 38.487 0.008 0.000 1.251 25 N HN 0.750 nan 8.380 nan 0.000 0.502 26 K N 3.680 124.086 120.400 0.010 0.000 2.144 26 K HA -0.174 4.146 4.320 0.000 0.000 0.209 26 K C 1.333 177.937 176.600 0.008 0.000 1.047 26 K CA 1.739 58.031 56.287 0.009 0.000 0.927 26 K CB 0.153 32.657 32.500 0.008 0.000 0.716 26 K HN 0.519 nan 8.250 nan 0.000 0.454 27 R N -1.222 119.282 120.500 0.007 0.000 2.046 27 R HA 0.008 4.348 4.340 0.000 0.000 0.223 27 R C 2.103 178.406 176.300 0.006 0.000 1.179 27 R CA 1.598 57.701 56.100 0.006 0.000 0.952 27 R CB -0.841 29.462 30.300 0.005 0.000 0.843 27 R HN 0.432 nan 8.270 nan 0.000 0.439 28 T N -0.398 114.159 114.554 0.006 0.000 3.320 28 T HA 0.046 4.396 4.350 0.000 0.000 0.258 28 T C 0.603 175.307 174.700 0.007 0.000 1.176 28 T CA 0.655 62.758 62.100 0.006 0.000 1.037 28 T CB 0.079 68.950 68.868 0.005 0.000 0.958 28 T HN -0.088 nan 8.240 nan 0.000 0.545 29 K N 1.251 121.655 120.400 0.008 0.000 3.204 29 K HA 0.211 4.531 4.320 0.000 0.000 0.196 29 K C -2.620 173.986 176.600 0.010 0.000 1.229 29 K CA -0.992 55.301 56.287 0.009 0.000 0.820 29 K CB 1.900 34.406 32.500 0.010 0.000 1.130 29 K HN 0.095 nan 8.250 nan 0.000 0.569 30 P HA -0.117 nan 4.420 nan 0.000 0.221 30 P C 0.217 177.522 177.300 0.010 0.000 1.155 30 P CA 0.663 63.768 63.100 0.009 0.000 0.812 30 P CB 0.191 31.895 31.700 0.007 0.000 0.801 31 E N 2.388 122.594 120.200 0.010 0.000 2.415 31 E HA -0.025 4.325 4.350 0.000 0.000 0.263 31 E C -0.439 176.170 176.600 0.015 0.000 0.995 31 E CA 0.063 56.470 56.400 0.012 0.000 0.915 31 E CB 0.471 30.177 29.700 0.011 0.000 0.951 31 E HN 0.207 nan 8.360 nan 0.000 0.449 32 K N 3.363 123.773 120.400 0.016 0.000 2.395 32 K HA 0.039 4.359 4.320 0.000 0.000 0.283 32 K C 0.287 176.903 176.600 0.027 0.000 1.068 32 K CA -0.275 56.025 56.287 0.022 0.000 1.039 32 K CB -0.170 32.343 32.500 0.021 0.000 0.924 32 K HN 0.430 nan 8.250 nan 0.000 0.468 33 L N 1.779 123.020 121.223 0.030 0.000 2.499 33 L HA 0.074 4.414 4.340 0.000 0.000 0.273 33 L C -0.541 176.356 176.870 0.046 0.000 1.195 33 L CA 0.684 55.544 54.840 0.032 0.000 0.882 33 L CB 0.295 42.371 42.059 0.029 0.000 1.133 33 L HN 0.507 nan 8.230 nan 0.000 0.483 34 E N 6.251 126.479 120.200 0.046 0.000 2.288 34 E HA 0.832 5.182 4.350 0.000 0.000 0.268 34 E C -1.037 175.600 176.600 0.060 0.000 0.885 34 E CA -0.917 55.521 56.400 0.064 0.000 0.767 34 E CB 2.461 32.194 29.700 0.056 0.000 1.220 34 E HN 0.779 nan 8.360 nan 0.000 0.427 35 L N -2.011 119.262 121.223 0.083 0.000 2.724 35 L HA 0.529 4.869 4.340 0.000 0.000 0.258 35 L C -1.430 175.505 176.870 0.108 0.000 0.967 35 L CA -1.331 53.551 54.840 0.070 0.000 0.891 35 L CB 1.554 43.631 42.059 0.030 0.000 1.456 35 L HN 0.370 nan 8.230 nan 0.000 0.416 36 K N 2.297 122.764 120.400 0.111 0.000 2.412 36 K HA 0.428 4.748 4.320 0.000 0.000 0.281 36 K C -0.705 175.970 176.600 0.125 0.000 1.027 36 K CA -0.141 56.249 56.287 0.172 0.000 0.989 36 K CB 0.948 33.559 32.500 0.186 0.000 0.935 36 K HN 0.512 nan 8.250 nan 0.000 0.475 37 K N 1.277 121.752 120.400 0.126 0.000 2.318 37 K HA 0.358 4.678 4.320 0.000 0.000 0.265 37 K C -1.233 175.246 176.600 -0.201 0.000 1.055 37 K CA -0.966 55.209 56.287 -0.188 0.000 0.896 37 K CB 0.921 32.943 32.500 -0.796 0.000 1.479 37 K HN 0.291 nan 8.250 nan 0.000 0.449 38 F N 2.240 121.907 119.950 -0.473 0.000 2.404 38 F HA 0.186 4.713 4.527 0.000 0.000 0.354 38 F C -0.333 175.497 175.800 0.050 0.000 1.122 38 F CA -0.562 57.180 58.000 -0.430 0.000 1.080 38 F CB 0.876 39.601 39.000 -0.459 0.000 1.131 38 F HN 0.275 nan 8.300 nan 0.000 0.471 39 D N 8.936 129.051 120.400 -0.476 0.000 2.359 39 D HA 0.210 4.850 4.640 0.000 0.000 0.230 39 D C -1.920 173.889 176.300 -0.819 0.000 1.118 39 D CA -2.048 51.710 54.000 -0.404 0.000 0.844 39 D CB 2.075 42.808 40.800 -0.112 0.000 1.059 39 D HN 0.302 nan 8.370 nan 0.000 0.493 40 P HA -0.117 nan 4.420 nan 0.000 0.221 40 P C 1.450 178.590 177.300 -0.267 0.000 1.150 40 P CA 0.525 63.375 63.100 -0.417 0.000 0.800 40 P CB 0.249 31.757 31.700 -0.320 0.000 0.787 41 V N -2.390 117.368 119.914 -0.259 0.000 3.129 41 V HA 0.079 4.199 4.120 0.000 0.000 0.259 41 V C 1.575 177.599 176.094 -0.118 0.000 1.116 41 V CA 1.039 63.260 62.300 -0.131 0.000 1.127 41 V CB -0.516 31.263 31.823 -0.073 0.000 0.742 41 V HN -0.106 nan 8.190 nan 0.000 0.474 42 V N 0.944 120.750 119.914 -0.179 0.000 3.276 42 V HA 0.357 4.477 4.120 0.000 0.000 0.319 42 V C 1.130 177.124 176.094 -0.167 0.000 1.427 42 V CA -0.134 62.082 62.300 -0.140 0.000 1.102 42 V CB -0.429 31.320 31.823 -0.123 0.000 1.020 42 V HN 0.768 nan 8.190 nan 0.000 0.456 43 R N 0.938 121.305 120.500 -0.222 0.000 3.121 43 R HA -0.218 4.122 4.340 0.000 0.000 0.233 43 R C 0.181 176.425 176.300 -0.094 0.000 0.884 43 R CA 0.758 56.773 56.100 -0.143 0.000 0.600 43 R CB -1.444 28.901 30.300 0.075 0.000 1.023 43 R HN 0.435 nan 8.270 nan 0.000 0.482 44 Q N -0.812 118.781 119.800 -0.344 0.000 2.565 44 Q HA 0.310 4.650 4.340 0.000 0.000 0.294 44 Q C -0.932 175.014 176.000 -0.091 0.000 1.005 44 Q CA -1.030 54.749 55.803 -0.040 0.000 0.771 44 Q CB 1.459 30.207 28.738 0.017 0.000 1.486 44 Q HN 0.322 nan 8.270 nan 0.000 0.422 45 H N -0.382 118.761 119.070 0.122 0.000 2.580 45 H HA 0.574 5.130 4.556 0.000 0.000 0.322 45 H C -0.446 174.949 175.328 0.112 0.000 1.082 45 H CA 0.111 56.268 56.048 0.182 0.000 1.383 45 H CB 0.807 30.700 29.762 0.218 0.000 1.450 45 H HN 0.143 nan 8.280 nan 0.000 0.505 46 V N 3.518 123.551 119.914 0.197 0.000 3.159 46 V HA 0.232 4.352 4.120 0.000 0.000 0.308 46 V C -0.317 175.879 176.094 0.170 0.000 1.190 46 V CA -1.176 61.200 62.300 0.127 0.000 1.037 46 V CB 2.001 33.824 31.823 -0.001 0.000 1.060 46 V HN 0.507 nan 8.190 nan 0.000 0.437 47 I N 1.823 122.440 120.570 0.079 0.000 2.668 47 I HA 0.141 4.311 4.170 0.000 0.000 0.285 47 I C -0.558 175.569 176.117 0.016 0.000 1.168 47 I CA 0.847 62.198 61.300 0.086 0.000 1.424 47 I CB -0.552 37.470 38.000 0.036 0.000 1.377 47 I HN 0.425 nan 8.210 nan 0.000 0.560 48 Y N 6.136 126.466 120.300 0.050 0.000 2.360 48 Y HA 0.560 5.110 4.550 -0.000 0.000 0.337 48 Y C 0.476 176.406 175.900 0.050 0.000 1.039 48 Y CA -0.435 57.706 58.100 0.068 0.000 1.109 48 Y CB 1.649 40.162 38.460 0.088 0.000 1.201 48 Y HN 0.545 nan 8.280 nan 0.000 0.458 49 K N 0.867 121.349 120.400 0.138 0.000 2.158 49 K HA 0.477 4.797 4.320 0.000 0.000 0.243 49 K C -1.182 175.474 176.600 0.094 0.000 1.079 49 K CA -0.768 55.572 56.287 0.088 0.000 0.920 49 K CB 1.422 33.943 32.500 0.034 0.000 1.400 49 K HN 0.669 nan 8.250 nan 0.000 0.561 50 E N -0.883 119.350 120.200 0.056 0.000 7.586 50 E HA -0.181 4.169 4.350 0.000 0.000 0.459 50 E C -1.929 174.705 176.600 0.056 0.000 0.356 50 E CA 1.149 57.577 56.400 0.046 0.000 0.644 50 E CB -0.931 28.794 29.700 0.041 0.000 0.967 50 E HN 0.719 nan 8.360 nan 0.000 0.271 51 A N 4.698 127.541 122.820 0.039 0.000 2.281 51 A HA 0.396 4.716 4.320 0.000 0.000 0.234 51 A C -0.007 177.593 177.584 0.026 0.000 1.844 51 A CA 0.071 52.131 52.037 0.038 0.000 1.812 51 A CB 0.028 19.053 19.000 0.042 0.000 0.856 51 A HN 0.621 nan 8.150 nan 0.000 0.917 52 K N 0.000 120.412 120.400 0.019 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.295 56.287 0.013 0.000 0.000 52 K CB 0.000 32.508 32.500 0.014 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000