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 1r0i_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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 K N 2.299 122.782 120.400 0.138 0.000 2.185 2 K HA 0.472 4.794 4.320 0.004 0.000 0.271 2 K C -0.516 176.188 176.600 0.174 0.000 1.013 2 K CA -0.352 55.991 56.287 0.094 0.000 0.943 2 K CB 0.863 33.374 32.500 0.017 0.000 0.998 2 K HN 0.543 nan 8.250 nan 0.000 0.468 3 K N 1.737 122.169 120.400 0.053 0.000 2.202 3 K HA 0.187 4.509 4.320 0.004 0.000 0.264 3 K C -0.524 176.090 176.600 0.024 0.000 1.010 3 K CA -0.115 56.225 56.287 0.088 0.000 0.940 3 K CB 0.347 32.838 32.500 -0.015 0.000 0.983 3 K HN 0.317 nan 8.250 nan 0.000 0.475 4 Y N -0.327 119.980 120.300 0.012 0.000 2.499 4 Y HA 0.252 4.804 4.550 0.003 0.000 0.347 4 Y C 0.316 176.264 175.900 0.080 0.000 0.987 4 Y CA -0.668 57.384 58.100 -0.079 0.000 1.044 4 Y CB 2.463 40.584 38.460 -0.566 0.000 1.245 4 Y HN 0.471 nan 8.280 nan 0.000 0.461 5 T N 1.770 116.401 114.554 0.127 0.000 2.856 5 T HA 0.283 4.635 4.350 0.004 0.000 0.283 5 T C -0.935 173.617 174.700 -0.248 0.000 1.008 5 T CA -0.497 61.612 62.100 0.015 0.000 0.997 5 T CB 0.409 69.241 68.868 -0.059 0.000 0.992 5 T HN 0.854 nan 8.240 nan 0.000 0.454 6 C N 5.220 124.182 119.300 -0.563 0.000 2.624 6 C HA 0.381 4.843 4.460 0.004 0.000 0.397 6 C C 2.188 176.954 174.990 -0.374 0.000 1.331 6 C CA 0.352 58.791 59.018 -0.966 0.000 1.716 6 C CB -1.098 26.235 27.740 -0.678 0.000 2.452 6 C HN 1.039 nan 8.230 nan 0.000 0.586 7 T N 2.579 116.965 114.554 -0.281 0.000 3.148 7 T HA -0.011 4.341 4.350 0.004 0.000 0.253 7 T C 1.265 175.910 174.700 -0.092 0.000 1.134 7 T CA 0.872 62.895 62.100 -0.128 0.000 1.051 7 T CB -0.085 68.742 68.868 -0.069 0.000 0.959 7 T HN 0.568 nan 8.240 nan 0.000 0.525 8 V N 1.158 121.006 119.914 -0.110 0.000 2.374 8 V HA 0.001 4.124 4.120 0.004 0.000 0.241 8 V C 2.968 179.033 176.094 -0.049 0.000 1.034 8 V CA 1.322 63.585 62.300 -0.063 0.000 1.037 8 V CB -0.052 31.741 31.823 -0.049 0.000 0.682 8 V HN 0.891 nan 8.190 nan 0.000 0.463 9 C N -0.980 118.288 119.300 -0.053 0.000 3.188 9 C HA 0.657 5.120 4.460 0.004 0.000 0.315 9 C C 1.896 176.889 174.990 0.006 0.000 1.285 9 C CA 0.284 59.294 59.018 -0.013 0.000 1.729 9 C CB 0.303 28.047 27.740 0.007 0.000 2.257 9 C HN 0.902 nan 8.230 nan 0.000 0.645 10 G N -0.099 108.694 108.800 -0.010 0.000 2.179 10 G HA2 -0.237 3.725 3.960 0.004 0.000 0.220 10 G HA3 -0.237 3.725 3.960 0.004 0.000 0.220 10 G C -0.082 174.849 174.900 0.052 0.000 0.990 10 G CA 0.195 45.296 45.100 0.001 0.000 0.646 10 G HN 1.053 nan 8.290 nan 0.000 0.517 11 Y N 2.191 122.487 120.300 -0.006 0.000 2.805 11 Y HA 0.393 4.945 4.550 0.003 0.000 0.337 11 Y C 0.351 176.339 175.900 0.146 0.000 1.252 11 Y CA -0.070 58.083 58.100 0.088 0.000 1.515 11 Y CB 0.314 38.866 38.460 0.153 0.000 1.305 11 Y HN 0.126 nan 8.280 nan 0.000 0.600 12 I N 8.224 128.414 120.570 -0.634 0.000 2.362 12 I HA 0.060 4.232 4.170 0.004 0.000 0.289 12 I C -0.875 174.828 176.117 -0.690 0.000 0.994 12 I CA -0.857 60.182 61.300 -0.436 0.000 1.158 12 I CB 0.681 38.546 38.000 -0.225 0.000 1.315 12 I HN 0.663 nan 8.210 nan 0.000 0.451 13 Y N 7.595 127.756 120.300 -0.232 0.000 2.436 13 Y HA 0.233 4.785 4.550 0.004 0.000 0.343 13 Y C 0.173 176.097 175.900 0.041 0.000 1.008 13 Y CA -0.033 58.096 58.100 0.048 0.000 1.241 13 Y CB 0.417 39.093 38.460 0.359 0.000 1.153 13 Y HN 0.532 nan 8.280 nan 0.000 0.521 14 N N 8.962 127.272 118.700 -0.650 0.000 2.476 14 N HA 0.304 5.046 4.740 0.004 0.000 0.257 14 N C -2.196 172.884 175.510 -0.717 0.000 0.970 14 N CA -2.613 50.150 53.050 -0.479 0.000 0.938 14 N CB 1.812 40.145 38.487 -0.255 0.000 1.144 14 N HN 0.368 nan 8.380 nan 0.000 0.500 15 P HA -0.098 nan 4.420 nan 0.000 0.222 15 P C 0.463 177.674 177.300 -0.147 0.000 1.147 15 P CA 1.121 64.063 63.100 -0.263 0.000 0.790 15 P CB 0.577 32.303 31.700 0.043 0.000 0.780 16 E N -0.173 119.950 120.200 -0.129 0.000 2.204 16 E HA -0.142 4.210 4.350 0.004 0.000 0.194 16 E C 1.183 177.739 176.600 -0.072 0.000 0.989 16 E CA 0.915 57.270 56.400 -0.074 0.000 0.824 16 E CB -0.214 29.452 29.700 -0.057 0.000 0.756 16 E HN 0.343 nan 8.360 nan 0.000 0.477 17 D N -0.689 119.642 120.400 -0.115 0.000 2.338 17 D HA 0.079 4.722 4.640 0.004 0.000 0.208 17 D C 1.195 177.473 176.300 -0.036 0.000 0.997 17 D CA 0.919 54.879 54.000 -0.065 0.000 0.880 17 D CB 0.293 41.058 40.800 -0.059 0.000 0.980 17 D HN 0.177 nan 8.370 nan 0.000 0.509 18 G N 1.376 110.116 108.800 -0.100 0.000 2.575 18 G HA2 -0.281 3.681 3.960 0.004 0.000 0.267 18 G HA3 -0.281 3.681 3.960 0.004 0.000 0.267 18 G C -0.429 174.601 174.900 0.218 0.000 1.264 18 G CA 0.269 45.410 45.100 0.069 0.000 0.935 18 G HN 0.301 nan 8.290 nan 0.000 0.568 19 D N 0.208 120.774 120.400 0.277 0.000 2.735 19 D HA 0.447 5.090 4.640 0.004 0.000 0.291 19 D C -0.834 175.591 176.300 0.208 0.000 1.205 19 D CA -0.688 53.504 54.000 0.319 0.000 0.777 19 D CB 0.848 41.967 40.800 0.531 0.000 1.234 19 D HN 0.109 nan 8.370 nan 0.000 0.520 20 P HA -0.075 nan 4.420 nan 0.000 0.218 20 P C 0.714 178.068 177.300 0.090 0.000 1.149 20 P CA 0.792 63.949 63.100 0.094 0.000 0.817 20 P CB 0.505 32.247 31.700 0.069 0.000 0.785 21 D N -0.557 119.903 120.400 0.100 0.000 2.310 21 D HA -0.065 4.577 4.640 0.004 0.000 0.212 21 D C 0.989 177.339 176.300 0.083 0.000 0.965 21 D CA 0.837 54.884 54.000 0.078 0.000 0.879 21 D CB -0.437 40.405 40.800 0.070 0.000 0.921 21 D HN 0.231 nan 8.370 nan 0.000 0.510 22 N N -0.438 118.339 118.700 0.127 0.000 2.275 22 N HA 0.176 4.918 4.740 0.004 0.000 0.236 22 N C 0.949 176.547 175.510 0.146 0.000 1.154 22 N CA 0.331 53.467 53.050 0.144 0.000 0.866 22 N CB 1.489 40.101 38.487 0.208 0.000 1.093 22 N HN 0.115 nan 8.380 nan 0.000 0.515 23 G N 0.238 109.095 108.800 0.096 0.000 2.143 23 G HA2 -0.257 3.706 3.960 0.004 0.000 0.249 23 G HA3 -0.257 3.706 3.960 0.004 0.000 0.249 23 G C -0.125 174.790 174.900 0.026 0.000 0.981 23 G CA -0.004 45.129 45.100 0.055 0.000 0.665 23 G HN 0.191 nan 8.290 nan 0.000 0.528 24 V N 1.598 121.534 119.914 0.037 0.000 2.318 24 V HA 0.382 4.505 4.120 0.004 0.000 0.271 24 V C 0.252 176.363 176.094 0.029 0.000 1.030 24 V CA -1.255 61.028 62.300 -0.028 0.000 0.844 24 V CB 1.032 32.774 31.823 -0.134 0.000 1.015 24 V HN 0.323 nan 8.190 nan 0.000 0.460 25 N N 6.087 124.792 118.700 0.009 0.000 2.503 25 N HA 0.327 5.069 4.740 0.004 0.000 0.267 25 N C -2.578 172.951 175.510 0.031 0.000 1.214 25 N CA -1.637 51.426 53.050 0.021 0.000 0.959 25 N CB 0.289 38.780 38.487 0.006 0.000 1.142 25 N HN 0.312 nan 8.380 nan 0.000 0.455 26 P HA 0.045 nan 4.420 nan 0.000 0.264 26 P C 0.717 178.023 177.300 0.010 0.000 1.179 26 P CA 0.829 63.936 63.100 0.012 0.000 0.763 26 P CB 0.321 32.024 31.700 0.005 0.000 0.806 27 G N 1.203 110.008 108.800 0.009 0.000 2.157 27 G HA2 -0.199 3.763 3.960 0.004 0.000 0.248 27 G HA3 -0.199 3.763 3.960 0.004 0.000 0.248 27 G C 0.133 175.049 174.900 0.026 0.000 0.979 27 G CA -0.046 45.062 45.100 0.013 0.000 0.650 27 G HN 0.601 nan 8.290 nan 0.000 0.529 28 T N 1.525 116.109 114.554 0.049 0.000 2.743 28 T HA 0.455 4.807 4.350 0.004 0.000 0.293 28 T C -0.009 174.741 174.700 0.083 0.000 0.945 28 T CA -0.116 62.001 62.100 0.029 0.000 1.030 28 T CB 1.612 70.468 68.868 -0.019 0.000 0.912 28 T HN 0.277 nan 8.240 nan 0.000 0.483 29 D N 1.285 121.701 120.400 0.027 0.000 2.414 29 D HA 0.050 4.692 4.640 0.004 0.000 0.242 29 D C 0.814 177.068 176.300 -0.076 0.000 1.129 29 D CA -0.588 53.442 54.000 0.051 0.000 0.885 29 D CB 0.416 41.231 40.800 0.024 0.000 1.198 29 D HN 0.406 nan 8.370 nan 0.000 0.437 30 F N 3.221 123.008 119.950 -0.273 0.000 2.120 30 F HA -0.234 4.295 4.527 0.003 0.000 0.300 30 F C 2.253 177.717 175.800 -0.560 0.000 1.095 30 F CA 2.171 59.765 58.000 -0.678 0.000 1.249 30 F CB -0.017 38.267 39.000 -1.194 0.000 0.995 30 F HN 0.534 nan 8.300 nan 0.000 0.480 31 K N -0.620 119.613 120.400 -0.278 0.000 2.147 31 K HA -0.173 4.149 4.320 0.004 0.000 0.205 31 K C 1.262 177.692 176.600 -0.283 0.000 1.049 31 K CA 2.013 58.158 56.287 -0.237 0.000 0.936 31 K CB -0.485 31.970 32.500 -0.075 0.000 0.722 31 K HN 0.188 nan 8.250 nan 0.000 0.446 32 D N 0.833 121.071 120.400 -0.271 0.000 2.349 32 D HA 0.100 4.742 4.640 0.004 0.000 0.215 32 D C 0.487 176.596 176.300 -0.317 0.000 1.016 32 D CA 0.175 54.035 54.000 -0.232 0.000 0.870 32 D CB 0.057 40.766 40.800 -0.151 0.000 0.917 32 D HN 0.269 nan 8.370 nan 0.000 0.524 33 I N 2.696 122.954 120.570 -0.520 0.000 2.683 33 I HA -0.017 4.155 4.170 0.004 0.000 0.286 33 I C -1.977 173.879 176.117 -0.435 0.000 1.175 33 I CA -1.389 59.534 61.300 -0.627 0.000 1.429 33 I CB 0.207 37.508 38.000 -1.165 0.000 1.371 33 I HN -0.338 nan 8.210 nan 0.000 0.569 34 P HA -0.064 nan 4.420 nan 0.000 0.264 34 P C -0.173 177.051 177.300 -0.127 0.000 1.183 34 P CA 0.175 63.181 63.100 -0.157 0.000 0.763 34 P CB 0.419 32.070 31.700 -0.082 0.000 0.807 35 D N 1.286 121.625 120.400 -0.102 0.000 2.363 35 D HA -0.089 4.554 4.640 0.004 0.000 0.226 35 D C 0.880 177.168 176.300 -0.020 0.000 1.020 35 D CA 0.800 54.752 54.000 -0.081 0.000 0.892 35 D CB -0.150 40.608 40.800 -0.070 0.000 0.900 35 D HN 0.488 nan 8.370 nan 0.000 0.531 36 D N -1.317 119.084 120.400 0.002 0.000 2.349 36 D HA -0.086 4.556 4.640 0.004 0.000 0.214 36 D C 0.591 176.917 176.300 0.044 0.000 1.063 36 D CA -0.576 53.432 54.000 0.014 0.000 0.847 36 D CB -0.746 40.054 40.800 0.000 0.000 0.933 36 D HN 0.137 nan 8.370 nan 0.000 0.513 37 W N 2.347 123.557 121.300 -0.149 0.000 2.181 37 W HA 0.326 4.988 4.660 0.003 0.000 0.335 37 W C -0.102 176.338 176.519 -0.132 0.000 1.310 37 W CA -0.215 57.034 57.345 -0.160 0.000 1.226 37 W CB 0.797 30.106 29.460 -0.251 0.000 1.155 37 W HN -0.098 nan 8.180 nan 0.000 0.565 38 V N 4.305 123.723 119.914 -0.827 0.000 3.074 38 V HA 0.445 4.567 4.120 0.004 0.000 0.314 38 V C -0.232 175.060 176.094 -1.337 0.000 1.117 38 V CA -1.901 59.941 62.300 -0.763 0.000 1.014 38 V CB 0.609 32.206 31.823 -0.376 0.000 1.057 38 V HN 0.822 nan 8.190 nan 0.000 0.438 39 C N 5.268 124.156 119.300 -0.685 0.000 2.590 39 C HA 0.307 4.770 4.460 0.004 0.000 0.411 39 C C -0.183 174.483 174.990 -0.540 0.000 1.420 39 C CA -0.024 58.708 59.018 -0.476 0.000 1.643 39 C CB 0.176 27.933 27.740 0.028 0.000 2.528 39 C HN 0.913 nan 8.230 nan 0.000 0.606 40 P HA -0.091 nan 4.420 nan 0.000 0.226 40 P C 1.367 178.497 177.300 -0.283 0.000 1.153 40 P CA 1.021 63.888 63.100 -0.389 0.000 0.777 40 P CB -0.024 31.510 31.700 -0.277 0.000 0.794 41 L N 0.014 121.053 121.223 -0.305 0.000 2.269 41 L HA 0.058 4.400 4.340 0.004 0.000 0.200 41 L C 2.062 178.873 176.870 -0.098 0.000 1.069 41 L CA 1.866 56.620 54.840 -0.142 0.000 0.804 41 L CB -0.537 41.484 42.059 -0.063 0.000 0.987 41 L HN 0.098 nan 8.230 nan 0.000 0.468 42 C N -2.000 117.240 119.300 -0.100 0.000 3.230 42 C HA 0.550 5.012 4.460 0.004 0.000 0.300 42 C C 1.655 176.599 174.990 -0.077 0.000 1.292 42 C CA 0.298 59.276 59.018 -0.066 0.000 1.707 42 C CB -0.113 27.603 27.740 -0.039 0.000 2.181 42 C HN 0.725 nan 8.230 nan 0.000 0.655 43 G N 1.424 110.153 108.800 -0.119 0.000 2.176 43 G HA2 -0.162 3.800 3.960 0.004 0.000 0.253 43 G HA3 -0.162 3.800 3.960 0.004 0.000 0.253 43 G C 0.106 174.952 174.900 -0.090 0.000 0.979 43 G CA 0.721 45.742 45.100 -0.130 0.000 0.641 43 G HN 1.771 nan 8.290 nan 0.000 0.530 44 V N -0.565 119.327 119.914 -0.037 0.000 3.003 44 V HA 0.837 4.960 4.120 0.004 0.000 0.305 44 V C 1.280 177.419 176.094 0.074 0.000 1.078 44 V CA 0.062 62.376 62.300 0.024 0.000 1.083 44 V CB 1.126 32.979 31.823 0.049 0.000 1.039 44 V HN 1.254 nan 8.190 nan 0.000 0.481 45 G N 1.102 109.962 108.800 0.100 0.000 2.616 45 G HA2 0.268 4.231 3.960 0.004 0.000 0.268 45 G HA3 0.268 4.231 3.960 0.004 0.000 0.268 45 G C 0.432 175.516 174.900 0.306 0.000 1.213 45 G CA -0.499 44.678 45.100 0.127 0.000 0.926 45 G HN 0.908 nan 8.290 nan 0.000 0.523 46 K N -0.296 120.256 120.400 0.254 0.000 2.211 46 K HA -0.140 4.182 4.320 0.004 0.000 0.204 46 K C 1.959 178.834 176.600 0.458 0.000 1.047 46 K CA 1.629 58.120 56.287 0.339 0.000 0.935 46 K CB 0.022 32.565 32.500 0.072 0.000 0.728 46 K HN 0.662 nan 8.250 nan 0.000 0.452 47 D N 0.213 120.792 120.400 0.297 0.000 2.378 47 D HA -0.153 4.489 4.640 0.004 0.000 0.222 47 D C 1.197 177.652 176.300 0.259 0.000 0.980 47 D CA 0.832 54.980 54.000 0.246 0.000 0.907 47 D CB -0.025 40.865 40.800 0.149 0.000 0.899 47 D HN 0.048 nan 8.370 nan 0.000 0.527 48 Q N -0.779 119.217 119.800 0.326 0.000 2.319 48 Q HA 0.191 4.533 4.340 0.004 0.000 0.202 48 Q C -0.442 175.669 176.000 0.185 0.000 0.896 48 Q CA -0.130 55.797 55.803 0.206 0.000 0.942 48 Q CB 0.043 28.852 28.738 0.117 0.000 1.083 48 Q HN 0.306 nan 8.270 nan 0.000 0.510 49 F N 1.789 121.858 119.950 0.198 0.000 2.377 49 F HA 0.251 4.780 4.527 0.003 0.000 0.328 49 F C 0.787 176.656 175.800 0.115 0.000 1.094 49 F CA -0.885 57.212 58.000 0.161 0.000 1.093 49 F CB 1.054 40.152 39.000 0.163 0.000 1.214 49 F HN -0.077 nan 8.300 nan 0.000 0.518 50 E N 0.274 120.589 120.200 0.192 0.000 2.340 50 E HA 0.322 4.674 4.350 0.004 0.000 0.273 50 E C -1.371 175.120 176.600 -0.182 0.000 0.891 50 E CA -1.041 55.399 56.400 0.067 0.000 0.757 50 E CB 1.815 31.516 29.700 0.002 0.000 1.231 50 E HN 0.607 nan 8.360 nan 0.000 0.439 51 E N 1.527 121.465 120.200 -0.438 0.000 2.414 51 E HA 0.090 4.442 4.350 0.004 0.000 0.263 51 E C -0.747 175.573 176.600 -0.467 0.000 1.000 51 E CA -0.347 55.484 56.400 -0.948 0.000 0.914 51 E CB 0.985 30.301 29.700 -0.641 0.000 0.948 51 E HN 0.347 nan 8.360 nan 0.000 0.444 52 V N 5.000 124.651 119.914 -0.438 0.000 2.368 52 V HA 0.114 4.236 4.120 0.004 0.000 0.266 52 V C 0.168 176.151 176.094 -0.185 0.000 1.045 52 V CA -0.175 61.989 62.300 -0.226 0.000 0.899 52 V CB 1.028 32.755 31.823 -0.160 0.000 1.006 52 V HN 0.737 nan 8.190 nan 0.000 0.470 53 E N 0.000 120.120 120.200 -0.133 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.344 56.400 -0.094 0.000 0.000 53 E CB 0.000 29.656 29.700 -0.073 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000