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 1irn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 1 M HA 0.000 4.534 4.480 0.090 0.000 0.227 1 M C 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 K N 2.813 123.301 120.400 0.147 0.000 2.144 2 K HA 0.271 4.618 4.320 0.044 0.000 0.270 2 K C -0.631 176.076 176.600 0.177 0.000 1.005 2 K CA -0.639 55.712 56.287 0.108 0.000 0.932 2 K CB 1.001 33.526 32.500 0.042 0.000 1.021 2 K HN 0.315 8.680 8.250 0.192 0.000 0.462 3 K N 0.052 120.488 120.400 0.061 0.000 2.258 3 K HA 0.291 4.856 4.320 0.186 -0.133 0.264 3 K C -0.068 176.551 176.600 0.032 0.000 1.007 3 K CA 0.188 56.532 56.287 0.094 0.000 0.941 3 K CB 1.075 33.568 32.500 -0.011 0.000 0.966 3 K HN 0.181 8.432 8.250 0.002 0.000 0.480 4 Y N -0.242 120.070 120.300 0.020 0.000 2.499 4 Y HA 0.443 5.080 4.550 -0.091 -0.141 0.347 4 Y C -0.785 175.171 175.900 0.093 0.000 0.987 4 Y CA -1.230 56.832 58.100 -0.063 0.000 1.044 4 Y CB 3.970 42.095 38.460 -0.558 0.000 1.245 4 Y HN -0.100 8.416 8.280 0.393 0.000 0.461 5 T N 2.511 117.147 114.554 0.137 0.000 2.856 5 T HA 0.543 5.107 4.350 0.089 -0.160 0.283 5 T C -1.557 172.993 174.700 -0.250 0.000 1.008 5 T CA -0.370 61.745 62.100 0.025 0.000 0.997 5 T CB 2.129 70.962 68.868 -0.059 0.000 0.992 5 T HN 0.434 8.706 8.240 0.052 0.000 0.454 6 C N 6.703 125.665 119.300 -0.563 0.000 2.657 6 C HA 0.088 3.536 4.460 -1.687 0.000 0.404 6 C C 1.440 176.204 174.990 -0.377 0.000 1.369 6 C CA -0.046 58.394 59.018 -0.963 0.000 1.665 6 C CB -0.318 27.032 27.740 -0.649 0.000 2.453 6 C HN 0.523 8.602 8.230 -0.251 0.000 0.599 7 T N 8.830 123.210 114.554 -0.289 0.000 3.148 7 T HA 0.031 4.312 4.350 -0.115 0.000 0.253 7 T C 0.081 174.726 174.700 -0.092 0.000 1.134 7 T CA 1.762 63.784 62.100 -0.130 0.000 1.051 7 T CB -0.429 68.396 68.868 -0.072 0.000 0.959 7 T HN 0.414 8.452 8.240 -0.337 0.000 0.525 8 V N 1.799 121.648 119.914 -0.108 0.000 2.426 8 V HA -0.031 4.063 4.120 -0.045 0.000 0.242 8 V C 0.834 176.898 176.094 -0.050 0.000 1.036 8 V CA 1.937 64.200 62.300 -0.062 0.000 1.044 8 V CB 0.656 32.451 31.823 -0.048 0.000 0.688 8 V HN -0.118 7.919 8.190 -0.160 0.057 0.462 9 C N -4.110 115.157 119.300 -0.054 0.000 3.188 9 C HA 0.442 4.894 4.460 -0.014 0.000 0.315 9 C C 0.981 175.973 174.990 0.003 0.000 1.285 9 C CA -0.740 58.269 59.018 -0.016 0.000 1.729 9 C CB 3.255 30.995 27.740 0.001 0.000 2.257 9 C HN -0.212 7.968 8.230 -0.084 0.000 0.645 10 G N 1.232 110.024 108.800 -0.013 0.000 2.195 10 G HA2 -0.383 3.606 3.960 -0.029 0.000 0.224 10 G HA3 -0.383 3.581 3.960 0.008 0.000 0.224 10 G C -0.919 174.013 174.900 0.054 0.000 0.990 10 G CA -0.283 44.819 45.100 0.002 0.000 0.639 10 G HN -0.275 7.984 8.290 -0.053 0.000 0.514 11 Y N 2.932 123.226 120.300 -0.009 0.000 2.805 11 Y HA -0.259 4.340 4.550 0.081 0.000 0.337 11 Y C -1.247 174.732 175.900 0.132 0.000 1.252 11 Y CA 0.879 59.027 58.100 0.080 0.000 1.515 11 Y CB 0.617 39.162 38.460 0.141 0.000 1.305 11 Y HN -0.660 7.680 8.280 0.197 0.058 0.600 12 I N 6.855 127.074 120.570 -0.586 0.000 2.339 12 I HA 0.139 4.355 4.170 -0.167 -0.146 0.290 12 I C -0.791 174.935 176.117 -0.651 0.000 0.994 12 I CA -1.612 59.434 61.300 -0.423 0.000 1.191 12 I CB 0.329 38.195 38.000 -0.222 0.000 1.343 12 I HN 0.003 7.835 8.210 -0.631 0.000 0.458 13 Y N 9.717 129.907 120.300 -0.183 0.000 2.436 13 Y HA -0.084 4.506 4.550 0.066 0.000 0.343 13 Y C -2.258 173.682 175.900 0.067 0.000 1.008 13 Y CA -0.298 57.862 58.100 0.100 0.000 1.241 13 Y CB 1.289 40.001 38.460 0.419 0.000 1.153 13 Y HN 0.460 8.892 8.280 0.254 0.000 0.521 14 N N 8.672 126.994 118.700 -0.631 0.000 2.476 14 N HA 0.364 4.927 4.740 -0.294 0.000 0.257 14 N C -1.896 173.210 175.510 -0.675 0.000 0.970 14 N CA -4.241 48.533 53.050 -0.461 0.000 0.938 14 N CB 1.093 39.432 38.487 -0.247 0.000 1.144 14 N HN 0.195 8.203 8.380 -0.620 0.000 0.500 15 P HA -0.178 4.040 4.420 -0.336 0.000 0.219 15 P C 0.646 177.868 177.300 -0.131 0.000 1.146 15 P CA 1.859 64.823 63.100 -0.226 0.000 0.808 15 P CB 0.570 32.286 31.700 0.026 0.000 0.779 16 E N -3.444 116.685 120.200 -0.118 0.000 2.204 16 E HA -0.274 4.051 4.350 -0.041 0.000 0.194 16 E C 1.016 177.576 176.600 -0.065 0.000 0.989 16 E CA 2.383 58.743 56.400 -0.067 0.000 0.824 16 E CB -0.430 29.240 29.700 -0.051 0.000 0.756 16 E HN -0.445 8.065 8.360 -0.132 -0.229 0.477 17 D N -4.068 116.269 120.400 -0.106 0.000 2.338 17 D HA 0.092 4.715 4.640 -0.028 0.000 0.208 17 D C 0.898 177.182 176.300 -0.026 0.000 0.997 17 D CA 0.341 54.306 54.000 -0.059 0.000 0.880 17 D CB 1.244 42.010 40.800 -0.058 0.000 0.980 17 D HN -0.566 7.572 8.370 -0.166 0.132 0.509 18 G N 0.156 108.906 108.800 -0.083 0.000 2.601 18 G HA2 -0.429 3.632 3.960 0.168 0.000 0.261 18 G HA3 -0.429 3.699 3.960 0.107 -0.104 0.261 18 G C -1.720 173.322 174.900 0.237 0.000 1.289 18 G CA 0.053 45.209 45.100 0.092 0.000 0.920 18 G HN -0.377 7.789 8.290 -0.206 0.000 0.571 19 D N -0.360 120.216 120.400 0.294 0.000 2.735 19 D HA 0.515 5.344 4.640 0.314 0.000 0.291 19 D C -0.963 175.467 176.300 0.217 0.000 1.205 19 D CA -2.144 52.056 54.000 0.334 0.000 0.777 19 D CB 0.223 41.354 40.800 0.551 0.000 1.234 19 D HN -0.307 8.098 8.370 0.238 0.108 0.520 20 P HA -0.060 4.521 4.420 0.089 -0.107 0.218 20 P C 0.789 178.145 177.300 0.093 0.000 1.148 20 P CA 1.710 64.869 63.100 0.099 0.000 0.822 20 P CB 0.306 32.050 31.700 0.073 0.000 0.784 21 D N -1.904 118.558 120.400 0.102 0.000 2.310 21 D HA -0.126 4.552 4.640 0.063 0.000 0.212 21 D C 0.598 176.947 176.300 0.082 0.000 0.965 21 D CA 2.108 56.155 54.000 0.079 0.000 0.879 21 D CB -0.753 40.089 40.800 0.070 0.000 0.921 21 D HN 0.481 8.894 8.370 0.117 0.027 0.510 22 N N -2.634 116.142 118.700 0.126 0.000 2.234 22 N HA 0.095 4.892 4.740 0.095 0.000 0.227 22 N C 0.045 175.642 175.510 0.145 0.000 1.151 22 N CA -0.200 52.936 53.050 0.142 0.000 0.865 22 N CB 0.439 39.048 38.487 0.204 0.000 1.066 22 N HN -0.669 7.759 8.380 0.156 0.045 0.515 23 G N -0.372 108.486 108.800 0.098 0.000 2.143 23 G HA2 -0.439 3.548 3.960 0.044 0.000 0.249 23 G HA3 -0.439 3.551 3.960 0.050 0.000 0.249 23 G C -0.906 174.012 174.900 0.029 0.000 0.981 23 G CA 0.501 45.635 45.100 0.057 0.000 0.665 23 G HN -0.245 7.919 8.290 0.094 0.182 0.528 24 V N 2.178 122.117 119.914 0.042 0.000 2.311 24 V HA 0.082 4.162 4.120 -0.067 0.000 0.275 24 V C -1.104 175.014 176.094 0.039 0.000 1.022 24 V CA -1.539 60.749 62.300 -0.019 0.000 0.830 24 V CB -0.766 30.988 31.823 -0.115 0.000 1.012 24 V HN -0.583 7.618 8.190 0.093 0.045 0.452 25 N N 9.187 127.895 118.700 0.014 0.000 2.503 25 N HA 0.175 4.936 4.740 0.036 0.000 0.267 25 N C -2.049 173.483 175.510 0.037 0.000 1.214 25 N CA -2.045 51.021 53.050 0.026 0.000 0.959 25 N CB -0.436 38.056 38.487 0.009 0.000 1.142 25 N HN 0.200 8.574 8.380 -0.011 0.000 0.455 26 P HA -0.405 4.023 4.420 0.014 0.000 0.265 26 P C 0.659 177.968 177.300 0.015 0.000 1.187 26 P CA 1.433 64.543 63.100 0.017 0.000 0.766 26 P CB 0.138 31.843 31.700 0.009 0.000 0.820 27 G N 2.824 111.633 108.800 0.014 0.000 2.176 27 G HA2 -0.424 3.545 3.960 0.015 0.000 0.253 27 G HA3 -0.424 3.543 3.960 0.011 0.000 0.253 27 G C -0.407 174.511 174.900 0.030 0.000 0.979 27 G CA 0.114 45.224 45.100 0.017 0.000 0.641 27 G HN 0.737 9.030 8.290 0.005 0.000 0.530 28 T N 4.644 119.229 114.554 0.051 0.000 2.729 28 T HA -0.035 4.311 4.350 -0.006 0.000 0.296 28 T C -1.050 173.698 174.700 0.080 0.000 0.928 28 T CA 1.095 63.211 62.100 0.027 0.000 1.045 28 T CB 0.354 69.210 68.868 -0.021 0.000 0.902 28 T HN -0.720 7.505 8.240 0.067 0.055 0.500 29 D N 7.395 127.811 120.400 0.028 0.000 2.399 29 D HA -0.051 4.677 4.640 0.147 0.000 0.241 29 D C 1.028 177.283 176.300 -0.075 0.000 1.133 29 D CA -0.538 53.495 54.000 0.055 0.000 0.890 29 D CB 1.286 42.102 40.800 0.028 0.000 1.201 29 D HN 0.303 8.674 8.370 0.001 0.000 0.432 30 F N 6.595 126.385 119.950 -0.266 0.000 2.120 30 F HA -0.451 3.579 4.527 -0.829 0.000 0.300 30 F C 1.081 176.541 175.800 -0.566 0.000 1.095 30 F CA 4.589 62.193 58.000 -0.660 0.000 1.249 30 F CB 0.487 38.778 39.000 -1.182 0.000 0.995 30 F HN 0.652 9.037 8.300 0.142 0.000 0.480 31 K N -3.537 116.684 120.400 -0.299 0.000 2.152 31 K HA -0.361 3.794 4.320 -0.275 0.000 0.206 31 K C 0.694 177.115 176.600 -0.299 0.000 1.048 31 K CA 2.389 58.525 56.287 -0.252 0.000 0.933 31 K CB -0.687 31.759 32.500 -0.091 0.000 0.721 31 K HN 0.075 8.214 8.250 -0.161 0.015 0.447 32 D N -2.108 118.122 120.400 -0.284 0.000 2.340 32 D HA -0.019 4.497 4.640 -0.206 0.000 0.220 32 D C 0.177 176.275 176.300 -0.337 0.000 1.039 32 D CA 0.383 54.236 54.000 -0.245 0.000 0.866 32 D CB 0.123 40.828 40.800 -0.158 0.000 0.913 32 D HN -0.580 7.502 8.370 -0.262 0.131 0.523 33 I N 2.404 122.646 120.570 -0.546 0.000 2.683 33 I HA -0.115 3.727 4.170 -0.545 0.000 0.286 33 I C -1.759 174.080 176.117 -0.463 0.000 1.175 33 I CA -0.905 60.001 61.300 -0.657 0.000 1.429 33 I CB -0.236 37.041 38.000 -1.205 0.000 1.371 33 I HN -0.808 6.861 8.210 -0.647 0.153 0.569 34 P HA -0.048 4.274 4.420 -0.164 0.000 0.264 34 P C -0.720 176.489 177.300 -0.152 0.000 1.183 34 P CA 0.434 63.428 63.100 -0.177 0.000 0.763 34 P CB 0.552 32.196 31.700 -0.094 0.000 0.807 35 D N 0.220 120.549 120.400 -0.118 0.000 2.378 35 D HA -0.184 4.376 4.640 -0.132 0.000 0.227 35 D C 0.149 176.435 176.300 -0.024 0.000 1.012 35 D CA 1.635 55.581 54.000 -0.090 0.000 0.905 35 D CB -0.136 40.616 40.800 -0.080 0.000 0.895 35 D HN 0.357 8.662 8.370 -0.108 0.000 0.532 36 D N -4.519 115.882 120.400 0.001 0.000 2.349 36 D HA -0.056 4.592 4.640 0.013 0.000 0.214 36 D C -0.347 175.991 176.300 0.063 0.000 1.063 36 D CA -0.734 53.278 54.000 0.021 0.000 0.847 36 D CB -0.873 39.930 40.800 0.006 0.000 0.933 36 D HN -0.173 8.129 8.370 -0.010 0.062 0.513 37 W N 2.320 123.532 121.300 -0.147 0.000 2.158 37 W HA -0.138 4.451 4.660 -0.118 0.000 0.339 37 W C -1.989 174.455 176.519 -0.125 0.000 1.294 37 W CA 1.878 59.130 57.345 -0.154 0.000 1.231 37 W CB 0.815 30.133 29.460 -0.237 0.000 1.143 37 W HN -0.504 7.725 8.180 0.174 0.056 0.571 38 V N -0.823 118.672 119.914 -0.698 0.000 3.001 38 V HA 0.293 4.274 4.120 -0.390 -0.095 0.314 38 V C -1.405 173.953 176.094 -1.227 0.000 1.099 38 V CA -3.192 58.714 62.300 -0.656 0.000 0.989 38 V CB 2.666 34.289 31.823 -0.333 0.000 1.040 38 V HN -0.386 7.251 8.190 -0.922 0.000 0.434 39 C N 3.845 122.787 119.300 -0.595 0.000 2.523 39 C HA 0.045 4.197 4.460 -0.513 0.000 0.406 39 C C 1.062 175.722 174.990 -0.550 0.000 1.449 39 C CA -1.301 57.455 59.018 -0.437 0.000 1.588 39 C CB -0.040 27.702 27.740 0.004 0.000 2.514 39 C HN 0.266 8.343 8.230 -0.254 0.000 0.606 40 P HA -0.058 4.134 4.420 -0.379 0.000 0.226 40 P C -0.800 176.324 177.300 -0.294 0.000 1.153 40 P CA 1.824 64.667 63.100 -0.430 0.000 0.777 40 P CB -0.039 31.457 31.700 -0.339 0.000 0.794 41 L N -3.192 117.849 121.223 -0.303 0.000 2.286 41 L HA 0.092 4.367 4.340 -0.108 0.000 0.203 41 L C 1.193 178.005 176.870 -0.096 0.000 1.068 41 L CA 1.262 56.019 54.840 -0.138 0.000 0.811 41 L CB 0.667 42.697 42.059 -0.049 0.000 0.989 41 L HN -0.190 7.750 8.230 -0.409 0.045 0.467 42 C N -4.953 114.287 119.300 -0.100 0.000 3.230 42 C HA 0.442 4.868 4.460 -0.057 0.000 0.300 42 C C 1.136 176.080 174.990 -0.078 0.000 1.292 42 C CA -0.939 58.038 59.018 -0.068 0.000 1.707 42 C CB 2.561 30.276 27.740 -0.042 0.000 2.181 42 C HN -0.188 7.968 8.230 -0.123 0.000 0.655 43 G N 2.020 110.749 108.800 -0.119 0.000 2.176 43 G HA2 -0.333 3.601 3.960 -0.171 0.000 0.253 43 G HA3 -0.333 3.569 3.960 -0.098 0.000 0.253 43 G C -0.518 174.334 174.900 -0.081 0.000 0.979 43 G CA 0.505 45.533 45.100 -0.121 0.000 0.641 43 G HN -0.038 8.159 8.290 -0.154 0.000 0.530 44 V N -1.995 117.900 119.914 -0.032 0.000 3.133 44 V HA 0.230 4.356 4.120 0.010 0.000 0.305 44 V C 0.383 176.525 176.094 0.080 0.000 1.084 44 V CA -1.449 60.867 62.300 0.027 0.000 1.089 44 V CB 0.127 31.977 31.823 0.045 0.000 1.073 44 V HN -1.074 7.050 8.190 -0.031 0.048 0.477 45 G N -0.789 108.075 108.800 0.106 0.000 2.667 45 G HA2 -0.041 3.969 3.960 0.084 0.000 0.250 45 G HA3 -0.041 3.989 3.960 0.116 0.000 0.250 45 G C 0.444 175.526 174.900 0.303 0.000 1.212 45 G CA -0.518 44.667 45.100 0.142 0.000 0.874 45 G HN 0.217 8.558 8.290 0.086 0.000 0.561 46 K N 0.610 121.166 120.400 0.260 0.000 2.211 46 K HA -0.379 4.184 4.320 0.404 0.000 0.204 46 K C 1.739 178.613 176.600 0.456 0.000 1.047 46 K CA 3.557 60.050 56.287 0.342 0.000 0.935 46 K CB -0.185 32.364 32.500 0.082 0.000 0.728 46 K HN 0.345 8.698 8.250 0.172 0.000 0.452 47 D N -5.539 115.035 120.400 0.290 0.000 2.378 47 D HA -0.229 4.566 4.640 0.258 0.000 0.222 47 D C 0.688 177.145 176.300 0.261 0.000 0.980 47 D CA 1.351 55.499 54.000 0.246 0.000 0.907 47 D CB -1.914 38.977 40.800 0.151 0.000 0.899 47 D HN 0.253 8.727 8.370 0.225 0.031 0.527 48 Q N -3.386 116.611 119.800 0.329 0.000 2.360 48 Q HA 0.157 4.588 4.340 0.152 0.000 0.202 48 Q C -0.735 175.391 176.000 0.211 0.000 0.915 48 Q CA -1.003 54.926 55.803 0.211 0.000 0.943 48 Q CB 0.033 28.844 28.738 0.121 0.000 1.064 48 Q HN -0.553 7.901 8.270 0.404 0.059 0.511 49 F N 0.110 120.179 119.950 0.199 0.000 2.378 49 F HA 0.349 5.151 4.527 0.143 -0.189 0.325 49 F C 0.006 175.877 175.800 0.118 0.000 1.097 49 F CA -0.540 57.560 58.000 0.167 0.000 1.079 49 F CB 1.921 41.029 39.000 0.180 0.000 1.240 49 F HN -0.536 8.022 8.300 0.714 0.170 0.519 50 E N -0.312 120.004 120.200 0.194 0.000 2.340 50 E HA 0.280 4.708 4.350 0.129 0.000 0.273 50 E C -2.066 174.414 176.600 -0.201 0.000 0.891 50 E CA -2.443 53.992 56.400 0.059 0.000 0.757 50 E CB 3.415 33.113 29.700 -0.003 0.000 1.231 50 E HN 0.293 8.742 8.360 0.148 0.000 0.439 51 E N 3.300 123.219 120.200 -0.468 0.000 2.392 51 E HA -0.136 3.049 4.350 -1.941 0.000 0.264 51 E C -0.564 175.746 176.600 -0.484 0.000 1.024 51 E CA 0.685 56.493 56.400 -0.987 0.000 0.903 51 E CB 0.828 30.139 29.700 -0.649 0.000 0.963 51 E HN 0.300 8.510 8.360 -0.249 0.000 0.432 52 V N 8.609 128.266 119.914 -0.428 0.000 2.353 52 V HA -0.031 3.980 4.120 -0.182 0.000 0.264 52 V C -0.656 175.330 176.094 -0.180 0.000 1.049 52 V CA -0.876 61.290 62.300 -0.224 0.000 0.896 52 V CB -0.548 31.180 31.823 -0.157 0.000 1.025 52 V HN 0.283 8.141 8.190 -0.553 0.000 0.475 53 E N 0.000 120.120 120.200 -0.134 0.000 0.000 53 E HA 0.000 4.288 4.350 -0.104 0.000 0.000 53 E CA 0.000 56.343 56.400 -0.095 0.000 0.000 53 E CB 0.000 29.656 29.700 -0.074 0.000 0.000 53 E HN 0.000 8.285 8.360 -0.126 0.000 0.000