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 3i1t_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 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 I N -1.499 119.073 120.570 0.003 0.000 4.054 4 I HA -0.287 3.883 4.170 0.000 0.000 0.121 4 I C 1.154 177.273 176.117 0.004 0.000 0.419 4 I CA 1.490 62.791 61.300 0.003 0.000 1.233 4 I CB -0.521 37.481 38.000 0.003 0.000 1.090 4 I HN 0.486 nan 8.210 nan 0.000 0.191 5 R N 2.310 122.813 120.500 0.005 0.000 2.407 5 R HA 0.519 4.859 4.340 0.000 0.000 0.303 5 R C -0.042 176.261 176.300 0.006 0.000 0.981 5 R CA -0.556 55.548 56.100 0.007 0.000 0.905 5 R CB 1.239 31.544 30.300 0.008 0.000 1.099 5 R HN 0.236 nan 8.270 nan 0.000 0.459 6 E N 1.933 122.137 120.200 0.007 0.000 2.371 6 E HA 0.133 4.483 4.350 0.000 0.000 0.257 6 E C -0.440 176.166 176.600 0.009 0.000 1.134 6 E CA -0.314 56.089 56.400 0.006 0.000 0.919 6 E CB 1.000 30.703 29.700 0.005 0.000 1.025 6 E HN 0.142 nan 8.360 nan 0.000 0.438 7 K N 1.433 121.837 120.400 0.006 0.000 2.183 7 K HA 0.326 4.646 4.320 0.000 0.000 0.274 7 K C -0.648 175.960 176.600 0.013 0.000 1.009 7 K CA -0.595 55.698 56.287 0.010 0.000 0.888 7 K CB 0.772 33.276 32.500 0.006 0.000 1.078 7 K HN 0.235 nan 8.250 nan 0.000 0.459 8 I N 3.103 123.689 120.570 0.027 0.000 2.648 8 I HA 0.288 4.458 4.170 0.000 0.000 0.304 8 I C -0.232 175.921 176.117 0.061 0.000 1.009 8 I CA -0.978 60.345 61.300 0.039 0.000 1.114 8 I CB 1.648 39.679 38.000 0.051 0.000 1.293 8 I HN 0.562 nan 8.210 nan 0.000 0.449 9 K N 5.267 125.707 120.400 0.066 0.000 2.616 9 K HA 0.463 4.783 4.320 0.000 0.000 0.241 9 K C -1.474 175.224 176.600 0.164 0.000 0.961 9 K CA -0.845 55.509 56.287 0.112 0.000 0.942 9 K CB 1.481 33.984 32.500 0.004 0.000 1.153 9 K HN 0.140 nan 8.250 nan 0.000 0.452 10 L N 3.428 124.808 121.223 0.262 0.000 2.456 10 L HA 0.149 4.489 4.340 0.000 0.000 0.277 10 L C 0.352 177.485 176.870 0.439 0.000 1.124 10 L CA -0.380 54.643 54.840 0.305 0.000 0.880 10 L CB 0.181 42.420 42.059 0.300 0.000 1.192 10 L HN 0.428 nan 8.230 nan 0.000 0.463 11 V N 2.151 122.216 119.914 0.251 0.000 2.881 11 V HA 0.208 4.328 4.120 0.000 0.000 0.303 11 V C 0.971 176.964 176.094 -0.168 0.000 1.070 11 V CA -0.524 61.865 62.300 0.147 0.000 1.074 11 V CB 1.501 33.345 31.823 0.036 0.000 1.012 11 V HN 0.880 nan 8.190 nan 0.000 0.482 12 S N 1.740 117.188 115.700 -0.420 0.000 2.528 12 S HA 0.107 4.577 4.470 0.000 0.000 0.277 12 S C 1.351 175.646 174.600 -0.507 0.000 1.297 12 S CA -0.049 57.515 58.200 -1.060 0.000 1.052 12 S CB 0.838 63.673 63.200 -0.608 0.000 0.917 12 S HN 1.059 nan 8.310 nan 0.000 0.492 13 S N 3.842 119.249 115.700 -0.487 0.000 2.561 13 S HA 0.263 4.733 4.470 0.000 0.000 0.225 13 S C 0.748 175.246 174.600 -0.170 0.000 0.977 13 S CA 0.103 58.163 58.200 -0.235 0.000 0.926 13 S CB -0.228 62.872 63.200 -0.167 0.000 0.769 13 S HN 0.828 nan 8.310 nan 0.000 0.533 14 A N 0.783 123.485 122.820 -0.197 0.000 2.247 14 A HA 0.761 5.081 4.320 0.000 0.000 0.313 14 A C 1.443 178.972 177.584 -0.092 0.000 1.109 14 A CA -0.292 51.674 52.037 -0.120 0.000 0.890 14 A CB -0.173 18.762 19.000 -0.109 0.000 1.239 14 A HN 0.335 nan 8.150 nan 0.000 0.506 15 G N -0.544 108.222 108.800 -0.057 0.000 2.625 15 G HA2 0.127 4.087 3.960 0.000 0.000 0.214 15 G HA3 0.127 4.087 3.960 0.000 0.000 0.214 15 G C 0.811 175.703 174.900 -0.013 0.000 1.132 15 G CA 1.128 46.209 45.100 -0.032 0.000 0.782 15 G HN 1.191 nan 8.290 nan 0.000 0.538 16 T N -1.479 113.066 114.554 -0.015 0.000 2.908 16 T HA 0.353 4.703 4.350 0.000 0.000 0.301 16 T C 1.676 176.422 174.700 0.078 0.000 1.019 16 T CA 0.152 62.271 62.100 0.032 0.000 1.152 16 T CB 1.710 70.607 68.868 0.049 0.000 0.966 16 T HN 0.051 nan 8.240 nan 0.000 0.540 17 G N 1.195 110.057 108.800 0.105 0.000 2.448 17 G HA2 -0.162 3.798 3.960 0.000 0.000 0.219 17 G HA3 -0.162 3.798 3.960 0.000 0.000 0.219 17 G C 0.752 175.808 174.900 0.261 0.000 1.127 17 G CA 0.282 45.476 45.100 0.157 0.000 0.766 17 G HN 1.050 nan 8.290 nan 0.000 0.552 18 H N 0.279 119.416 119.070 0.111 0.000 2.972 18 H HA 0.223 4.779 4.556 0.000 0.000 0.343 18 H C -0.063 175.409 175.328 0.242 0.000 1.054 18 H CA 0.458 56.528 56.048 0.036 0.000 1.412 18 H CB 0.164 29.929 29.762 0.005 0.000 1.385 18 H HN 0.162 nan 8.280 nan 0.000 0.600 19 F N 3.062 122.771 119.950 -0.401 0.000 2.876 19 F HA 0.516 5.043 4.527 0.000 0.000 0.358 19 F C -1.609 174.072 175.800 -0.197 0.000 1.209 19 F CA -1.170 56.774 58.000 -0.094 0.000 1.051 19 F CB 0.590 39.592 39.000 0.005 0.000 1.474 19 F HN 0.355 nan 8.300 nan 0.000 0.521 20 Y N -0.977 119.401 120.300 0.131 0.000 2.790 20 Y HA 0.682 5.232 4.550 -0.000 0.000 0.323 20 Y C -0.571 175.413 175.900 0.141 0.000 1.230 20 Y CA -1.049 57.029 58.100 -0.036 0.000 1.121 20 Y CB 2.150 40.520 38.460 -0.149 0.000 1.328 20 Y HN 0.852 nan 8.280 nan 0.000 0.514 21 T N 0.692 115.250 114.554 0.006 0.000 3.291 21 T HA 0.579 4.929 4.350 0.000 0.000 0.344 21 T C -1.248 173.442 174.700 -0.016 0.000 1.293 21 T CA -0.116 62.003 62.100 0.031 0.000 1.108 21 T CB 1.071 69.955 68.868 0.027 0.000 1.231 21 T HN 0.821 nan 8.240 nan 0.000 0.474 22 T N 1.659 116.233 114.554 0.034 0.000 2.658 22 T HA 0.693 5.043 4.350 0.000 0.000 0.305 22 T C -0.998 173.721 174.700 0.033 0.000 1.551 22 T CA 0.075 62.194 62.100 0.032 0.000 0.985 22 T CB 1.243 70.155 68.868 0.074 0.000 1.731 22 T HN 1.069 nan 8.240 nan 0.000 0.486 23 T N 0.441 115.014 114.554 0.031 0.000 2.929 23 T HA 0.810 5.160 4.350 0.000 0.000 0.284 23 T C -0.749 173.968 174.700 0.029 0.000 1.014 23 T CA -0.621 61.494 62.100 0.025 0.000 1.051 23 T CB 1.379 70.258 68.868 0.018 0.000 1.028 23 T HN 0.799 nan 8.240 nan 0.000 0.485 24 K N 1.921 122.335 120.400 0.023 0.000 2.663 24 K HA 0.129 4.449 4.320 0.000 0.000 0.267 24 K C -1.960 174.650 176.600 0.017 0.000 1.004 24 K CA -0.615 55.686 56.287 0.023 0.000 0.947 24 K CB 1.236 33.754 32.500 0.028 0.000 1.372 24 K HN 0.785 nan 8.250 nan 0.000 0.411 25 N N 3.665 122.374 118.700 0.014 0.000 2.438 25 N HA 0.093 4.833 4.740 0.000 0.000 0.282 25 N C 0.420 175.936 175.510 0.011 0.000 1.037 25 N CA -0.070 52.987 53.050 0.011 0.000 0.942 25 N CB 1.901 40.393 38.487 0.009 0.000 1.136 25 N HN 0.697 nan 8.380 nan 0.000 0.481 26 K N 3.999 124.405 120.400 0.009 0.000 1.978 26 K HA -0.092 4.228 4.320 0.000 0.000 0.214 26 K C 1.714 178.318 176.600 0.007 0.000 1.049 26 K CA 1.773 58.065 56.287 0.008 0.000 0.939 26 K CB -0.122 32.381 32.500 0.006 0.000 0.721 26 K HN 0.576 nan 8.250 nan 0.000 0.441 27 R N -0.171 120.333 120.500 0.006 0.000 2.103 27 R HA -0.138 4.202 4.340 0.000 0.000 0.242 27 R C 2.422 178.726 176.300 0.007 0.000 1.142 27 R CA 2.152 58.256 56.100 0.006 0.000 0.960 27 R CB -0.993 29.309 30.300 0.005 0.000 0.858 27 R HN 0.640 nan 8.270 nan 0.000 0.439 28 T N -0.793 113.765 114.554 0.007 0.000 2.699 28 T HA -0.122 4.228 4.350 0.000 0.000 0.268 28 T C 0.650 175.356 174.700 0.009 0.000 1.036 28 T CA 1.144 63.249 62.100 0.008 0.000 1.147 28 T CB 0.090 68.963 68.868 0.009 0.000 0.862 28 T HN -0.011 nan 8.240 nan 0.000 0.446 29 K N 1.298 121.704 120.400 0.010 0.000 2.731 29 K HA 0.301 4.621 4.320 0.000 0.000 0.257 29 K C -2.780 173.828 176.600 0.012 0.000 1.032 29 K CA -1.621 54.673 56.287 0.012 0.000 0.983 29 K CB 2.443 34.952 32.500 0.014 0.000 1.248 29 K HN 0.022 nan 8.250 nan 0.000 0.484 30 P HA -0.152 nan 4.420 nan 0.000 0.215 30 P C 0.109 177.416 177.300 0.011 0.000 1.157 30 P CA 1.000 64.106 63.100 0.009 0.000 0.856 30 P CB 0.214 31.918 31.700 0.007 0.000 0.786 31 E N 1.960 122.167 120.200 0.011 0.000 2.414 31 E HA -0.029 4.321 4.350 0.000 0.000 0.263 31 E C -0.296 176.314 176.600 0.016 0.000 1.000 31 E CA 0.241 56.649 56.400 0.012 0.000 0.914 31 E CB 0.418 30.125 29.700 0.011 0.000 0.948 31 E HN 0.182 nan 8.360 nan 0.000 0.444 32 K N 1.426 121.836 120.400 0.017 0.000 2.285 32 K HA 0.129 4.449 4.320 0.000 0.000 0.255 32 K C -0.265 176.352 176.600 0.028 0.000 1.000 32 K CA -0.371 55.929 56.287 0.023 0.000 0.887 32 K CB 0.213 32.725 32.500 0.020 0.000 0.997 32 K HN 0.288 nan 8.250 nan 0.000 0.510 33 L N 2.312 123.558 121.223 0.038 0.000 2.319 33 L HA 0.279 4.619 4.340 0.000 0.000 0.281 33 L C -0.804 176.097 176.870 0.051 0.000 1.005 33 L CA -0.026 54.840 54.840 0.044 0.000 0.828 33 L CB 1.184 43.274 42.059 0.052 0.000 1.227 33 L HN 0.544 nan 8.230 nan 0.000 0.415 34 E N 4.068 124.294 120.200 0.043 0.000 2.207 34 E HA 0.782 5.132 4.350 0.000 0.000 0.270 34 E C -0.154 176.474 176.600 0.047 0.000 0.927 34 E CA -0.410 56.018 56.400 0.047 0.000 0.799 34 E CB 1.838 31.558 29.700 0.033 0.000 1.172 34 E HN 0.506 nan 8.360 nan 0.000 0.404 35 L N -0.886 120.370 121.223 0.055 0.000 3.814 35 L HA 0.369 4.709 4.340 0.000 0.000 0.397 35 L C -0.942 175.963 176.870 0.058 0.000 1.269 35 L CA -0.960 53.909 54.840 0.048 0.000 1.213 35 L CB -0.311 41.775 42.059 0.045 0.000 1.369 35 L HN 0.355 nan 8.230 nan 0.000 0.581 36 K N 1.973 122.422 120.400 0.082 0.000 6.244 36 K HA -0.082 4.238 4.320 0.000 0.000 0.672 36 K C -0.952 175.736 176.600 0.146 0.000 1.917 36 K CA 0.933 57.296 56.287 0.126 0.000 1.561 36 K CB -0.145 32.416 32.500 0.102 0.000 1.816 36 K HN 0.338 nan 8.250 nan 0.000 0.310 37 K N 3.066 123.548 120.400 0.137 0.000 2.443 37 K HA 0.318 4.638 4.320 0.000 0.000 0.252 37 K C -0.238 176.360 176.600 -0.003 0.000 0.933 37 K CA -0.870 55.386 56.287 -0.052 0.000 0.792 37 K CB 1.140 33.206 32.500 -0.723 0.000 1.185 37 K HN 0.311 nan 8.250 nan 0.000 0.425 38 F N 3.095 122.870 119.950 -0.291 0.000 2.586 38 F HA -0.019 4.508 4.527 -0.000 0.000 0.335 38 F C 0.497 176.208 175.800 -0.148 0.000 1.210 38 F CA 1.011 58.742 58.000 -0.448 0.000 1.359 38 F CB 0.577 39.169 39.000 -0.680 0.000 1.142 38 F HN 0.623 nan 8.300 nan 0.000 0.606 39 D N 2.758 122.714 120.400 -0.741 0.000 2.655 39 D HA 0.248 4.888 4.640 0.000 0.000 0.229 39 D C -2.854 173.046 176.300 -0.668 0.000 1.229 39 D CA -1.830 51.939 54.000 -0.385 0.000 0.807 39 D CB 1.431 42.282 40.800 0.085 0.000 1.514 39 D HN 0.124 nan 8.370 nan 0.000 0.444 40 P HA 0.083 nan 4.420 nan 0.000 0.236 40 P C 1.145 178.334 177.300 -0.186 0.000 1.177 40 P CA 0.246 63.226 63.100 -0.200 0.000 0.773 40 P CB 0.483 32.077 31.700 -0.177 0.000 0.878 41 V N -1.583 118.211 119.914 -0.201 0.000 3.471 41 V HA 0.020 4.140 4.120 0.000 0.000 0.258 41 V C 1.828 177.851 176.094 -0.118 0.000 1.192 41 V CA 0.937 63.167 62.300 -0.117 0.000 1.116 41 V CB -0.048 31.736 31.823 -0.065 0.000 0.792 41 V HN -0.064 nan 8.190 nan 0.000 0.459 42 V N -0.835 118.966 119.914 -0.189 0.000 3.645 42 V HA 0.223 4.343 4.120 0.000 0.000 0.275 42 V C 1.460 177.427 176.094 -0.211 0.000 1.356 42 V CA 0.332 62.529 62.300 -0.172 0.000 1.051 42 V CB -0.119 31.607 31.823 -0.161 0.000 0.828 42 V HN 0.539 nan 8.190 nan 0.000 0.441 43 R N -0.378 119.918 120.500 -0.340 0.000 4.000 43 R HA -0.198 4.142 4.340 0.000 0.000 0.348 43 R C 0.496 176.702 176.300 -0.158 0.000 1.204 43 R CA 1.051 57.025 56.100 -0.210 0.000 0.987 43 R CB -1.023 29.274 30.300 -0.004 0.000 1.446 43 R HN 0.406 nan 8.270 nan 0.000 0.555 44 Q N -0.288 119.301 119.800 -0.352 0.000 2.423 44 Q HA 0.239 4.579 4.340 0.000 0.000 0.278 44 Q C -1.155 174.744 176.000 -0.167 0.000 1.097 44 Q CA -0.832 54.917 55.803 -0.090 0.000 0.809 44 Q CB 1.511 30.239 28.738 -0.017 0.000 1.391 44 Q HN 0.250 nan 8.270 nan 0.000 0.428 45 H N 0.353 119.482 119.070 0.098 0.000 3.215 45 H HA 0.165 4.721 4.556 0.000 0.000 0.253 45 H C 0.183 175.537 175.328 0.043 0.000 1.102 45 H CA 0.407 56.527 56.048 0.121 0.000 1.482 45 H CB 0.298 30.160 29.762 0.166 0.000 1.542 45 H HN 0.117 nan 8.280 nan 0.000 0.498 46 V N 4.309 124.275 119.914 0.087 0.000 3.134 46 V HA 0.189 4.309 4.120 0.000 0.000 0.313 46 V C 0.077 176.240 176.094 0.115 0.000 1.069 46 V CA -0.778 61.555 62.300 0.056 0.000 1.048 46 V CB 0.977 32.775 31.823 -0.041 0.000 1.119 46 V HN 0.562 nan 8.190 nan 0.000 0.461 47 I N 4.196 124.790 120.570 0.040 0.000 2.276 47 I HA 0.279 4.449 4.170 0.000 0.000 0.290 47 I C -0.608 175.521 176.117 0.020 0.000 1.109 47 I CA 0.195 61.527 61.300 0.054 0.000 1.229 47 I CB -0.144 37.869 38.000 0.022 0.000 1.452 47 I HN 0.400 nan 8.210 nan 0.000 0.497 48 Y N 6.566 126.837 120.300 -0.049 0.000 2.442 48 Y HA 0.282 4.832 4.550 -0.000 0.000 0.330 48 Y C 0.907 176.785 175.900 -0.036 0.000 1.129 48 Y CA 0.267 58.327 58.100 -0.067 0.000 1.365 48 Y CB 0.629 38.990 38.460 -0.165 0.000 1.233 48 Y HN 0.540 nan 8.280 nan 0.000 0.529 49 K N 1.337 121.782 120.400 0.074 0.000 2.213 49 K HA 0.547 4.867 4.320 0.000 0.000 0.254 49 K C -1.042 175.595 176.600 0.061 0.000 1.062 49 K CA -1.071 55.249 56.287 0.056 0.000 0.884 49 K CB 1.564 34.072 32.500 0.014 0.000 1.437 49 K HN 0.450 nan 8.250 nan 0.000 0.464 50 E N -0.877 119.348 120.200 0.041 0.000 7.548 50 E HA -0.199 4.151 4.350 0.000 0.000 0.443 50 E C -1.824 174.808 176.600 0.053 0.000 0.387 50 E CA 0.950 57.371 56.400 0.036 0.000 0.714 50 E CB -0.763 28.952 29.700 0.025 0.000 0.961 50 E HN 0.924 nan 8.360 nan 0.000 0.264 51 A N 5.337 128.181 122.820 0.040 0.000 3.455 51 A HA 0.473 4.793 4.320 0.000 0.000 0.225 51 A C 0.011 177.611 177.584 0.027 0.000 1.052 51 A CA 0.562 52.625 52.037 0.043 0.000 1.005 51 A CB 0.417 19.448 19.000 0.051 0.000 1.318 51 A HN 0.594 nan 8.150 nan 0.000 0.639 52 K N 0.000 120.410 120.400 0.017 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.292 56.287 0.008 0.000 0.000 52 K CB 0.000 32.505 32.500 0.009 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000