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 3i1p_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 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.001 0.000 0.502 4 I N -1.543 119.029 120.570 0.002 0.000 4.014 4 I HA -0.296 3.874 4.170 0.000 0.000 0.127 4 I C 1.207 177.327 176.117 0.003 0.000 0.414 4 I CA 1.534 62.836 61.300 0.003 0.000 1.230 4 I CB -0.503 37.498 38.000 0.003 0.000 1.086 4 I HN 0.488 nan 8.210 nan 0.000 0.197 5 R N 2.247 122.750 120.500 0.004 0.000 2.428 5 R HA 0.527 4.867 4.340 0.000 0.000 0.294 5 R C -0.114 176.189 176.300 0.005 0.000 1.000 5 R CA -0.559 55.545 56.100 0.006 0.000 0.960 5 R CB 1.158 31.462 30.300 0.007 0.000 1.076 5 R HN 0.227 nan 8.270 nan 0.000 0.475 6 E N 1.872 122.076 120.200 0.006 0.000 2.318 6 E HA 0.148 4.498 4.350 0.000 0.000 0.265 6 E C -0.517 176.087 176.600 0.008 0.000 1.069 6 E CA -0.441 55.962 56.400 0.005 0.000 0.893 6 E CB 1.198 30.901 29.700 0.005 0.000 1.076 6 E HN 0.135 nan 8.360 nan 0.000 0.414 7 K N 1.710 122.114 120.400 0.006 0.000 2.234 7 K HA 0.285 4.605 4.320 0.000 0.000 0.282 7 K C -0.609 175.999 176.600 0.013 0.000 1.039 7 K CA -0.502 55.791 56.287 0.009 0.000 0.928 7 K CB 0.632 33.135 32.500 0.006 0.000 1.039 7 K HN 0.231 nan 8.250 nan 0.000 0.470 8 I N 3.136 123.721 120.570 0.025 0.000 2.693 8 I HA 0.282 4.452 4.170 0.000 0.000 0.303 8 I C -0.314 175.839 176.117 0.060 0.000 1.025 8 I CA -1.028 60.295 61.300 0.038 0.000 1.086 8 I CB 1.681 39.710 38.000 0.049 0.000 1.268 8 I HN 0.556 nan 8.210 nan 0.000 0.440 9 K N 5.233 125.676 120.400 0.071 0.000 2.664 9 K HA 0.441 4.761 4.320 0.000 0.000 0.234 9 K C -1.439 175.263 176.600 0.170 0.000 0.980 9 K CA -0.836 55.523 56.287 0.121 0.000 0.996 9 K CB 1.296 33.816 32.500 0.034 0.000 1.190 9 K HN 0.139 nan 8.250 nan 0.000 0.479 10 L N 3.207 124.580 121.223 0.251 0.000 2.530 10 L HA 0.103 4.443 4.340 0.000 0.000 0.273 10 L C 0.381 177.507 176.870 0.426 0.000 1.141 10 L CA -0.185 54.830 54.840 0.293 0.000 0.905 10 L CB -0.029 42.201 42.059 0.285 0.000 1.202 10 L HN 0.409 nan 8.230 nan 0.000 0.473 11 V N 2.309 122.383 119.914 0.267 0.000 2.775 11 V HA 0.197 4.317 4.120 0.000 0.000 0.299 11 V C 0.973 177.017 176.094 -0.083 0.000 1.062 11 V CA -0.520 61.886 62.300 0.177 0.000 1.063 11 V CB 1.491 33.345 31.823 0.051 0.000 0.994 11 V HN 0.890 nan 8.190 nan 0.000 0.483 12 S N 1.953 117.444 115.700 -0.348 0.000 2.549 12 S HA 0.097 4.567 4.470 0.000 0.000 0.279 12 S C 1.338 175.643 174.600 -0.493 0.000 1.321 12 S CA -0.033 57.554 58.200 -1.020 0.000 1.054 12 S CB 0.830 63.667 63.200 -0.606 0.000 0.899 12 S HN 1.068 nan 8.310 nan 0.000 0.497 13 S N 3.745 119.155 115.700 -0.483 0.000 2.561 13 S HA 0.318 4.788 4.470 0.000 0.000 0.225 13 S C 0.685 175.179 174.600 -0.177 0.000 0.977 13 S CA 0.039 58.098 58.200 -0.236 0.000 0.926 13 S CB -0.195 62.903 63.200 -0.170 0.000 0.769 13 S HN 0.843 nan 8.310 nan 0.000 0.533 14 A N 0.725 123.419 122.820 -0.209 0.000 2.261 14 A HA 0.763 5.083 4.320 0.000 0.000 0.323 14 A C 1.430 178.954 177.584 -0.099 0.000 1.107 14 A CA -0.315 51.643 52.037 -0.131 0.000 0.883 14 A CB -0.083 18.841 19.000 -0.126 0.000 1.251 14 A HN 0.334 nan 8.150 nan 0.000 0.502 15 G N -0.387 108.376 108.800 -0.062 0.000 2.535 15 G HA2 0.064 4.024 3.960 0.000 0.000 0.218 15 G HA3 0.064 4.024 3.960 0.000 0.000 0.218 15 G C 0.829 175.718 174.900 -0.018 0.000 1.122 15 G CA 1.250 46.328 45.100 -0.036 0.000 0.769 15 G HN 1.213 nan 8.290 nan 0.000 0.549 16 T N -1.659 112.882 114.554 -0.022 0.000 2.867 16 T HA 0.401 4.751 4.350 0.000 0.000 0.297 16 T C 1.640 176.386 174.700 0.076 0.000 0.989 16 T CA 0.142 62.257 62.100 0.026 0.000 1.159 16 T CB 1.772 70.661 68.868 0.035 0.000 0.928 16 T HN 0.039 nan 8.240 nan 0.000 0.538 17 G N 1.281 110.147 108.800 0.109 0.000 2.432 17 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 17 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 17 G C 0.764 175.830 174.900 0.277 0.000 1.135 17 G CA 0.204 45.403 45.100 0.164 0.000 0.767 17 G HN 1.052 nan 8.290 nan 0.000 0.550 18 H N 0.363 119.510 119.070 0.127 0.000 3.073 18 H HA 0.148 4.704 4.556 0.000 0.000 0.340 18 H C -0.059 175.419 175.328 0.250 0.000 1.054 18 H CA 0.724 56.799 56.048 0.045 0.000 1.372 18 H CB 0.089 29.853 29.762 0.003 0.000 1.314 18 H HN 0.171 nan 8.280 nan 0.000 0.603 19 F N 2.845 122.474 119.950 -0.536 0.000 2.922 19 F HA 0.508 5.035 4.527 0.000 0.000 0.345 19 F C -1.590 174.017 175.800 -0.323 0.000 1.209 19 F CA -1.183 56.701 58.000 -0.193 0.000 1.018 19 F CB 0.509 39.489 39.000 -0.033 0.000 1.472 19 F HN 0.353 nan 8.300 nan 0.000 0.521 20 Y N -0.904 119.415 120.300 0.032 0.000 2.773 20 Y HA 0.698 5.248 4.550 0.000 0.000 0.323 20 Y C -0.573 175.392 175.900 0.107 0.000 1.183 20 Y CA -1.247 56.799 58.100 -0.090 0.000 1.144 20 Y CB 2.081 40.427 38.460 -0.189 0.000 1.340 20 Y HN 0.835 nan 8.280 nan 0.000 0.531 21 T N 0.798 115.331 114.554 -0.036 0.000 3.435 21 T HA 0.545 4.895 4.350 0.000 0.000 0.344 21 T C -1.203 173.461 174.700 -0.060 0.000 1.211 21 T CA -0.129 61.972 62.100 0.000 0.000 1.104 21 T CB 0.881 69.754 68.868 0.010 0.000 1.196 21 T HN 0.837 nan 8.240 nan 0.000 0.471 22 T N 1.754 116.313 114.554 0.009 0.000 2.648 22 T HA 0.746 5.096 4.350 0.000 0.000 0.304 22 T C -0.967 173.745 174.700 0.020 0.000 1.312 22 T CA 0.106 62.212 62.100 0.009 0.000 1.023 22 T CB 1.312 70.210 68.868 0.050 0.000 1.612 22 T HN 1.011 nan 8.240 nan 0.000 0.487 23 T N 0.536 115.103 114.554 0.021 0.000 2.867 23 T HA 0.783 5.133 4.350 0.000 0.000 0.282 23 T C -0.764 173.951 174.700 0.025 0.000 1.000 23 T CA -0.638 61.473 62.100 0.019 0.000 1.042 23 T CB 1.221 70.096 68.868 0.013 0.000 0.973 23 T HN 0.788 nan 8.240 nan 0.000 0.465 24 K N 2.447 122.860 120.400 0.021 0.000 2.594 24 K HA 0.131 4.451 4.320 0.000 0.000 0.262 24 K C -1.860 174.749 176.600 0.016 0.000 0.954 24 K CA -0.584 55.716 56.287 0.021 0.000 0.917 24 K CB 1.225 33.742 32.500 0.028 0.000 1.343 24 K HN 0.774 nan 8.250 nan 0.000 0.428 25 N N 3.816 122.524 118.700 0.014 0.000 2.455 25 N HA 0.072 4.812 4.740 0.000 0.000 0.280 25 N C 0.476 175.992 175.510 0.011 0.000 1.055 25 N CA -0.031 53.025 53.050 0.011 0.000 0.961 25 N CB 1.838 40.330 38.487 0.009 0.000 1.121 25 N HN 0.678 nan 8.380 nan 0.000 0.476 26 K N 4.023 124.429 120.400 0.009 0.000 1.969 26 K HA -0.105 4.215 4.320 0.000 0.000 0.216 26 K C 1.700 178.305 176.600 0.008 0.000 1.048 26 K CA 1.817 58.108 56.287 0.008 0.000 0.948 26 K CB -0.169 32.335 32.500 0.006 0.000 0.726 26 K HN 0.583 nan 8.250 nan 0.000 0.442 27 R N -0.176 120.328 120.500 0.006 0.000 2.091 27 R HA -0.126 4.214 4.340 0.000 0.000 0.238 27 R C 2.388 178.692 176.300 0.007 0.000 1.136 27 R CA 2.036 58.139 56.100 0.006 0.000 0.959 27 R CB -0.888 29.415 30.300 0.005 0.000 0.856 27 R HN 0.640 nan 8.270 nan 0.000 0.437 28 T N -0.816 113.743 114.554 0.008 0.000 2.684 28 T HA -0.106 4.244 4.350 0.000 0.000 0.267 28 T C 0.652 175.357 174.700 0.010 0.000 1.036 28 T CA 1.074 63.179 62.100 0.008 0.000 1.148 28 T CB 0.108 68.982 68.868 0.009 0.000 0.863 28 T HN -0.027 nan 8.240 nan 0.000 0.436 29 K N 1.406 121.813 120.400 0.011 0.000 2.687 29 K HA 0.314 4.634 4.320 0.000 0.000 0.249 29 K C -2.768 173.840 176.600 0.013 0.000 0.994 29 K CA -1.712 54.583 56.287 0.012 0.000 0.913 29 K CB 2.503 35.011 32.500 0.015 0.000 1.202 29 K HN 0.019 nan 8.250 nan 0.000 0.460 30 P HA -0.137 nan 4.420 nan 0.000 0.215 30 P C 0.065 177.372 177.300 0.012 0.000 1.157 30 P CA 0.909 64.015 63.100 0.010 0.000 0.856 30 P CB 0.206 31.910 31.700 0.008 0.000 0.786 31 E N 2.126 122.333 120.200 0.012 0.000 2.414 31 E HA -0.039 4.311 4.350 0.000 0.000 0.263 31 E C -0.369 176.242 176.600 0.018 0.000 1.000 31 E CA 0.266 56.674 56.400 0.014 0.000 0.914 31 E CB 0.367 30.075 29.700 0.013 0.000 0.948 31 E HN 0.185 nan 8.360 nan 0.000 0.444 32 K N 1.669 122.081 120.400 0.019 0.000 2.397 32 K HA 0.102 4.422 4.320 0.000 0.000 0.265 32 K C -0.281 176.337 176.600 0.031 0.000 0.982 32 K CA -0.384 55.918 56.287 0.025 0.000 0.931 32 K CB 0.253 32.767 32.500 0.023 0.000 0.943 32 K HN 0.297 nan 8.250 nan 0.000 0.501 33 L N 2.892 124.140 121.223 0.042 0.000 2.294 33 L HA 0.256 4.596 4.340 0.000 0.000 0.283 33 L C -0.668 176.236 176.870 0.058 0.000 1.015 33 L CA -0.026 54.843 54.840 0.049 0.000 0.831 33 L CB 0.956 43.049 42.059 0.056 0.000 1.217 33 L HN 0.538 nan 8.230 nan 0.000 0.420 34 E N 4.151 124.381 120.200 0.049 0.000 2.191 34 E HA 0.741 5.091 4.350 0.000 0.000 0.274 34 E C -0.045 176.588 176.600 0.055 0.000 0.948 34 E CA -0.359 56.074 56.400 0.054 0.000 0.802 34 E CB 1.692 31.415 29.700 0.039 0.000 1.137 34 E HN 0.500 nan 8.360 nan 0.000 0.397 35 L N -0.829 120.434 121.223 0.065 0.000 3.659 35 L HA 0.394 4.734 4.340 0.000 0.000 0.372 35 L C -0.920 175.992 176.870 0.070 0.000 1.332 35 L CA -0.966 53.910 54.840 0.060 0.000 1.045 35 L CB -0.235 41.859 42.059 0.058 0.000 1.360 35 L HN 0.344 nan 8.230 nan 0.000 0.600 36 K N 1.915 122.369 120.400 0.091 0.000 6.088 36 K HA -0.084 4.236 4.320 0.000 0.000 0.624 36 K C -0.937 175.756 176.600 0.155 0.000 1.685 36 K CA 0.843 57.208 56.287 0.130 0.000 1.516 36 K CB -0.201 32.364 32.500 0.107 0.000 1.815 36 K HN 0.288 nan 8.250 nan 0.000 0.319 37 K N 3.226 123.714 120.400 0.147 0.000 2.471 37 K HA 0.306 4.626 4.320 0.000 0.000 0.252 37 K C -0.151 176.450 176.600 0.002 0.000 0.938 37 K CA -0.855 55.400 56.287 -0.053 0.000 0.796 37 K CB 0.994 33.056 32.500 -0.731 0.000 1.161 37 K HN 0.313 nan 8.250 nan 0.000 0.425 38 F N 3.169 122.970 119.950 -0.249 0.000 2.640 38 F HA -0.057 4.470 4.527 -0.000 0.000 0.329 38 F C 0.568 176.271 175.800 -0.162 0.000 1.224 38 F CA 1.094 58.819 58.000 -0.458 0.000 1.373 38 F CB 0.566 39.161 39.000 -0.674 0.000 1.129 38 F HN 0.659 nan 8.300 nan 0.000 0.610 39 D N 2.015 121.855 120.400 -0.933 0.000 2.654 39 D HA 0.232 4.872 4.640 0.000 0.000 0.231 39 D C -2.847 173.052 176.300 -0.669 0.000 1.239 39 D CA -1.669 52.054 54.000 -0.462 0.000 0.790 39 D CB 1.325 42.121 40.800 -0.006 0.000 1.480 39 D HN 0.122 nan 8.370 nan 0.000 0.442 40 P HA 0.070 nan 4.420 nan 0.000 0.227 40 P C 1.223 178.433 177.300 -0.150 0.000 1.161 40 P CA 0.340 63.351 63.100 -0.148 0.000 0.788 40 P CB 0.477 32.091 31.700 -0.144 0.000 0.822 41 V N -1.568 118.245 119.914 -0.169 0.000 3.354 41 V HA 0.012 4.132 4.120 0.000 0.000 0.258 41 V C 1.889 177.919 176.094 -0.107 0.000 1.159 41 V CA 0.960 63.200 62.300 -0.099 0.000 1.125 41 V CB -0.118 31.674 31.823 -0.052 0.000 0.774 41 V HN -0.066 nan 8.190 nan 0.000 0.464 42 V N -0.842 118.968 119.914 -0.173 0.000 3.635 42 V HA 0.219 4.339 4.120 0.000 0.000 0.266 42 V C 1.458 177.437 176.094 -0.192 0.000 1.316 42 V CA 0.399 62.602 62.300 -0.161 0.000 1.060 42 V CB -0.140 31.586 31.823 -0.161 0.000 0.820 42 V HN 0.550 nan 8.190 nan 0.000 0.447 43 R N -0.445 119.870 120.500 -0.309 0.000 4.000 43 R HA -0.186 4.154 4.340 0.000 0.000 0.362 43 R C 0.450 176.649 176.300 -0.169 0.000 1.183 43 R CA 0.983 56.964 56.100 -0.199 0.000 1.011 43 R CB -1.100 29.200 30.300 0.000 0.000 1.501 43 R HN 0.407 nan 8.270 nan 0.000 0.553 44 Q N -0.289 119.293 119.800 -0.364 0.000 2.421 44 Q HA 0.245 4.585 4.340 0.000 0.000 0.280 44 Q C -1.166 174.707 176.000 -0.210 0.000 1.085 44 Q CA -0.839 54.894 55.803 -0.117 0.000 0.807 44 Q CB 1.491 30.210 28.738 -0.031 0.000 1.405 44 Q HN 0.257 nan 8.270 nan 0.000 0.419 45 H N 0.331 119.432 119.070 0.051 0.000 3.289 45 H HA 0.183 4.739 4.556 0.000 0.000 0.248 45 H C 0.170 175.509 175.328 0.019 0.000 1.175 45 H CA 0.392 56.490 56.048 0.084 0.000 1.496 45 H CB 0.298 30.150 29.762 0.150 0.000 1.571 45 H HN 0.111 nan 8.280 nan 0.000 0.495 46 V N 4.214 124.156 119.914 0.047 0.000 3.134 46 V HA 0.195 4.315 4.120 0.000 0.000 0.313 46 V C 0.085 176.224 176.094 0.076 0.000 1.069 46 V CA -0.800 61.511 62.300 0.018 0.000 1.048 46 V CB 0.991 32.762 31.823 -0.088 0.000 1.119 46 V HN 0.563 nan 8.190 nan 0.000 0.461 47 I N 4.325 124.902 120.570 0.011 0.000 2.268 47 I HA 0.274 4.444 4.170 0.000 0.000 0.290 47 I C -0.566 175.551 176.117 0.000 0.000 1.125 47 I CA 0.143 61.465 61.300 0.036 0.000 1.236 47 I CB -0.255 37.754 38.000 0.015 0.000 1.469 47 I HN 0.406 nan 8.210 nan 0.000 0.512 48 Y N 6.375 126.646 120.300 -0.048 0.000 2.526 48 Y HA 0.222 4.772 4.550 -0.000 0.000 0.330 48 Y C 0.963 176.845 175.900 -0.030 0.000 1.156 48 Y CA 0.399 58.461 58.100 -0.064 0.000 1.419 48 Y CB 0.548 38.915 38.460 -0.155 0.000 1.250 48 Y HN 0.536 nan 8.280 nan 0.000 0.540 49 K N 1.339 121.790 120.400 0.085 0.000 2.213 49 K HA 0.561 4.881 4.320 0.000 0.000 0.254 49 K C -1.044 175.601 176.600 0.075 0.000 1.062 49 K CA -1.108 55.220 56.287 0.067 0.000 0.884 49 K CB 1.601 34.113 32.500 0.020 0.000 1.437 49 K HN 0.458 nan 8.250 nan 0.000 0.464 50 E N -0.915 119.316 120.200 0.052 0.000 7.548 50 E HA -0.198 4.152 4.350 0.000 0.000 0.443 50 E C -1.783 174.853 176.600 0.061 0.000 0.387 50 E CA 0.921 57.348 56.400 0.045 0.000 0.714 50 E CB -0.724 28.995 29.700 0.032 0.000 0.961 50 E HN 0.930 nan 8.360 nan 0.000 0.264 51 A N 5.189 128.036 122.820 0.046 0.000 3.368 51 A HA 0.466 4.786 4.320 0.000 0.000 0.211 51 A C -0.013 177.589 177.584 0.030 0.000 1.004 51 A CA 0.597 52.662 52.037 0.047 0.000 1.059 51 A CB 0.397 19.430 19.000 0.055 0.000 1.298 51 A HN 0.591 nan 8.150 nan 0.000 0.613 52 K N 0.000 120.412 120.400 0.020 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.293 56.287 0.011 0.000 0.000 52 K CB 0.000 32.507 32.500 0.011 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000