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 2ief_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DLNRP 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 0.000 176.421 176.300 0.201 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 Y N 1.535 121.834 120.300 -0.001 0.000 2.409 2 Y HA 0.725 5.276 4.550 0.001 0.000 0.339 2 Y C -0.087 175.872 175.900 0.099 0.000 1.033 2 Y CA -0.547 57.576 58.100 0.038 0.000 1.094 2 Y CB 1.427 39.911 38.460 0.041 0.000 1.210 2 Y HN 0.482 nan 8.280 nan 0.000 0.456 3 L N 2.431 123.798 121.223 0.240 0.000 2.360 3 L HA 0.512 4.852 4.340 0.001 0.000 0.271 3 L C 0.558 177.607 176.870 0.298 0.000 1.057 3 L CA -1.087 53.886 54.840 0.220 0.000 0.803 3 L CB 1.279 43.452 42.059 0.191 0.000 1.207 3 L HN 0.676 nan 8.230 nan 0.000 0.445 4 T N -1.434 113.251 114.554 0.218 0.000 2.802 4 T HA 0.102 4.452 4.350 0.001 0.000 0.305 4 T C 1.138 175.943 174.700 0.174 0.000 1.053 4 T CA -0.488 61.750 62.100 0.231 0.000 1.058 4 T CB 1.005 69.961 68.868 0.147 0.000 0.988 4 T HN 0.607 nan 8.240 nan 0.000 0.539 5 L N 0.437 121.789 121.223 0.214 0.000 2.013 5 L HA -0.199 4.141 4.340 0.001 0.000 0.212 5 L C 3.130 180.006 176.870 0.010 0.000 1.073 5 L CA 1.902 56.749 54.840 0.012 0.000 0.753 5 L CB -0.499 41.696 42.059 0.228 0.000 0.890 5 L HN 0.911 nan 8.230 nan 0.000 0.432 6 Q N -0.610 119.228 119.800 0.063 0.000 2.084 6 Q HA -0.263 4.078 4.340 0.001 0.000 0.202 6 Q C 2.061 178.076 176.000 0.025 0.000 0.978 6 Q CA 2.158 57.987 55.803 0.043 0.000 0.844 6 Q CB 0.014 28.777 28.738 0.042 0.000 0.898 6 Q HN 0.619 nan 8.270 nan 0.000 0.426 7 E N -0.850 119.373 120.200 0.038 0.000 2.072 7 E HA -0.191 4.160 4.350 0.001 0.000 0.190 7 E C 1.418 178.013 176.600 -0.008 0.000 0.982 7 E CA 0.914 57.326 56.400 0.020 0.000 0.803 7 E CB -0.221 29.508 29.700 0.049 0.000 0.755 7 E HN 0.442 nan 8.360 nan 0.000 0.453 8 W N 2.462 123.642 121.300 -0.200 0.000 2.333 8 W HA -0.251 4.410 4.660 0.001 0.000 0.316 8 W C 2.089 178.491 176.519 -0.195 0.000 1.215 8 W CA 2.055 59.236 57.345 -0.274 0.000 1.278 8 W CB -0.431 28.616 29.460 -0.689 0.000 1.154 8 W HN 0.011 nan 8.180 nan 0.000 0.486 9 N N 0.375 119.075 118.700 -0.001 0.000 2.272 9 N HA -0.182 4.558 4.740 0.001 0.000 0.185 9 N C 1.545 176.934 175.510 -0.202 0.000 1.014 9 N CA 2.148 55.150 53.050 -0.079 0.000 0.870 9 N CB -0.633 37.902 38.487 0.080 0.000 0.975 9 N HN 0.180 nan 8.380 nan 0.000 0.433 10 A N -0.400 122.326 122.820 -0.157 0.000 2.169 10 A HA 0.120 4.441 4.320 0.001 0.000 0.212 10 A C 2.023 179.508 177.584 -0.165 0.000 1.153 10 A CA 0.483 52.446 52.037 -0.123 0.000 0.756 10 A CB -0.071 18.887 19.000 -0.070 0.000 0.813 10 A HN 0.291 nan 8.150 nan 0.000 0.471 11 R N -0.703 119.639 120.500 -0.263 0.000 2.290 11 R HA 0.106 4.446 4.340 0.001 0.000 0.197 11 R C -0.061 176.056 176.300 -0.303 0.000 0.913 11 R CA -0.091 55.857 56.100 -0.253 0.000 1.040 11 R CB 0.153 30.300 30.300 -0.255 0.000 0.992 11 R HN 0.420 nan 8.270 nan 0.000 0.500 12 Q N 0.723 120.276 119.800 -0.412 0.000 2.417 12 Q HA 0.080 4.420 4.340 0.001 0.000 0.241 12 Q C 0.992 176.880 176.000 -0.187 0.000 1.008 12 Q CA 0.279 55.862 55.803 -0.367 0.000 0.901 12 Q CB 0.620 29.076 28.738 -0.470 0.000 1.259 12 Q HN 0.077 nan 8.270 nan 0.000 0.489 13 R N 0.633 121.054 120.500 -0.132 0.000 2.103 13 R HA -0.100 4.241 4.340 0.001 0.000 0.242 13 R C 0.156 176.426 176.300 -0.051 0.000 1.142 13 R CA 1.256 57.311 56.100 -0.075 0.000 0.960 13 R CB 0.204 30.472 30.300 -0.053 0.000 0.858 13 R HN 0.259 nan 8.270 nan 0.000 0.439 14 R N 0.660 121.141 120.500 -0.033 0.000 2.415 14 R HA 0.311 4.652 4.340 0.001 0.000 0.292 14 R C -2.659 173.655 176.300 0.023 0.000 1.295 14 R CA -2.262 53.840 56.100 0.003 0.000 1.137 14 R CB 1.184 31.504 30.300 0.035 0.000 1.135 14 R HN 0.031 nan 8.270 nan 0.000 0.560 15 P HA 0.086 nan 4.420 nan 0.000 0.265 15 P C 0.054 177.365 177.300 0.019 0.000 1.193 15 P CA 0.068 63.161 63.100 -0.010 0.000 0.765 15 P CB 0.794 32.471 31.700 -0.038 0.000 0.823 16 R N 0.821 121.331 120.500 0.017 0.000 3.055 16 R HA 0.494 4.835 4.340 0.001 0.000 0.231 16 R C 0.267 176.528 176.300 -0.065 0.000 1.443 16 R CA -0.856 55.228 56.100 -0.027 0.000 1.063 16 R CB 0.014 30.263 30.300 -0.085 0.000 1.514 16 R HN 0.552 nan 8.270 nan 0.000 0.510 17 S N 0.004 115.650 115.700 -0.090 0.000 2.573 17 S HA 0.079 4.550 4.470 0.001 0.000 0.277 17 S C 1.657 176.188 174.600 -0.115 0.000 1.346 17 S CA -0.455 57.695 58.200 -0.084 0.000 1.034 17 S CB 0.268 63.421 63.200 -0.079 0.000 0.879 17 S HN 0.507 nan 8.310 nan 0.000 0.528 18 L N 0.481 121.664 121.223 -0.067 0.000 2.131 18 L HA -0.092 4.248 4.340 0.001 0.000 0.210 18 L C 2.858 179.681 176.870 -0.078 0.000 1.092 18 L CA 1.735 56.546 54.840 -0.049 0.000 0.759 18 L CB -0.740 41.317 42.059 -0.004 0.000 0.903 18 L HN 0.807 nan 8.230 nan 0.000 0.435 19 E N 0.382 120.531 120.200 -0.085 0.000 2.077 19 E HA -0.179 4.171 4.350 0.001 0.000 0.193 19 E C 2.047 178.542 176.600 -0.176 0.000 0.989 19 E CA 1.951 58.299 56.400 -0.087 0.000 0.800 19 E CB -0.171 29.490 29.700 -0.064 0.000 0.746 19 E HN 0.245 nan 8.360 nan 0.000 0.452 20 T N -0.106 114.282 114.554 -0.277 0.000 2.720 20 T HA -0.138 4.212 4.350 0.001 0.000 0.268 20 T C 1.827 175.991 174.700 -0.893 0.000 1.037 20 T CA 1.575 63.358 62.100 -0.527 0.000 1.144 20 T CB -0.326 68.206 68.868 -0.560 0.000 0.864 20 T HN 0.041 nan 8.240 nan 0.000 0.444 21 V N 1.166 120.672 119.914 -0.680 0.000 2.515 21 V HA -0.138 3.983 4.120 0.001 0.000 0.250 21 V C 2.521 178.541 176.094 -0.124 0.000 1.058 21 V CA 1.528 63.540 62.300 -0.480 0.000 1.064 21 V CB -0.597 31.175 31.823 -0.086 0.000 0.675 21 V HN 0.360 nan 8.190 nan 0.000 0.461 22 R N -0.125 120.326 120.500 -0.080 0.000 2.075 22 R HA -0.119 4.221 4.340 0.001 0.000 0.232 22 R C 2.545 178.856 176.300 0.019 0.000 1.126 22 R CA 1.496 57.618 56.100 0.036 0.000 0.963 22 R CB -0.378 29.968 30.300 0.077 0.000 0.858 22 R HN 0.378 nan 8.270 nan 0.000 0.435 23 R N -0.113 120.351 120.500 -0.060 0.000 2.120 23 R HA -0.161 4.180 4.340 0.001 0.000 0.234 23 R C 1.459 177.844 176.300 0.142 0.000 1.123 23 R CA 1.304 57.405 56.100 0.003 0.000 0.975 23 R CB -0.031 30.240 30.300 -0.048 0.000 0.866 23 R HN 0.266 nan 8.270 nan 0.000 0.446 24 W N -0.168 121.145 121.300 0.022 0.000 2.379 24 W HA -0.087 4.573 4.660 0.001 0.000 0.307 24 W C 2.065 178.555 176.519 -0.049 0.000 1.200 24 W CA 0.335 57.684 57.345 0.005 0.000 1.297 24 W CB -1.065 28.413 29.460 0.031 0.000 1.140 24 W HN -0.066 nan 8.180 nan 0.000 0.507 25 V N 0.957 120.959 119.914 0.146 0.000 2.287 25 V HA -0.305 3.816 4.120 0.001 0.000 0.248 25 V C 2.427 178.489 176.094 -0.053 0.000 1.053 25 V CA 2.038 64.285 62.300 -0.088 0.000 1.027 25 V CB -0.851 30.754 31.823 -0.364 0.000 0.646 25 V HN 0.108 nan 8.190 nan 0.000 0.447 26 R N -0.048 120.463 120.500 0.019 0.000 2.127 26 R HA -0.187 4.153 4.340 0.001 0.000 0.238 26 R C 1.979 178.307 176.300 0.046 0.000 1.134 26 R CA 1.656 57.783 56.100 0.045 0.000 0.975 26 R CB -0.234 30.105 30.300 0.066 0.000 0.865 26 R HN 0.617 nan 8.270 nan 0.000 0.447 27 E N -0.332 119.911 120.200 0.072 0.000 2.479 27 E HA 0.076 4.426 4.350 0.001 0.000 0.193 27 E C -0.067 176.557 176.600 0.039 0.000 1.049 27 E CA 0.037 56.478 56.400 0.068 0.000 0.870 27 E CB 0.596 30.362 29.700 0.110 0.000 0.944 27 E HN 0.100 nan 8.360 nan 0.000 0.492 28 S N -0.310 115.402 115.700 0.020 0.000 3.482 28 S HA -0.227 4.243 4.470 0.001 0.000 0.294 28 S C 0.967 175.567 174.600 0.000 0.000 1.244 28 S CA 0.702 58.900 58.200 -0.003 0.000 0.911 28 S CB -1.178 62.024 63.200 0.003 0.000 1.070 28 S HN 0.365 nan 8.310 nan 0.000 0.614 29 R N 0.191 120.694 120.500 0.005 0.000 2.276 29 R HA 0.138 4.479 4.340 0.001 0.000 0.203 29 R C 0.480 176.756 176.300 -0.040 0.000 1.017 29 R CA 0.596 56.669 56.100 -0.045 0.000 1.010 29 R CB 0.101 30.326 30.300 -0.126 0.000 0.900 29 R HN 0.412 nan 8.270 nan 0.000 0.469 30 I N 0.945 121.504 120.570 -0.019 0.000 2.331 30 I HA 0.175 4.346 4.170 0.001 0.000 0.292 30 I C -0.513 175.625 176.117 0.036 0.000 0.998 30 I CA -0.564 60.721 61.300 -0.025 0.000 1.267 30 I CB 0.722 38.630 38.000 -0.154 0.000 1.386 30 I HN -0.134 nan 8.210 nan 0.000 0.476 31 F N 9.373 129.286 119.950 -0.061 0.000 2.518 31 F HA 0.648 5.175 4.527 0.001 0.000 0.323 31 F C -2.459 173.315 175.800 -0.044 0.000 1.129 31 F CA -2.159 55.805 58.000 -0.061 0.000 0.920 31 F CB 2.010 40.980 39.000 -0.050 0.000 1.160 31 F HN 0.249 nan 8.300 nan 0.000 0.440 32 P HA 0.202 nan 4.420 nan 0.000 0.272 32 P C -2.831 174.288 177.300 -0.302 0.000 1.230 32 P CA -1.257 61.426 63.100 -0.695 0.000 0.788 32 P CB 0.069 31.391 31.700 -0.630 0.000 0.949 33 P HA 0.208 nan 4.420 nan 0.000 0.275 33 P C -2.303 174.797 177.300 -0.335 0.000 1.228 33 P CA -1.592 61.358 63.100 -0.250 0.000 0.786 33 P CB -0.915 30.694 31.700 -0.153 0.000 0.927 34 P HA 0.089 nan 4.420 nan 0.000 0.271 34 P C -0.145 177.012 177.300 -0.239 0.000 1.218 34 P CA 0.017 62.717 63.100 -0.666 0.000 0.780 34 P CB 0.564 31.411 31.700 -1.422 0.000 0.901 35 V N 2.500 122.375 119.914 -0.064 0.000 3.170 35 V HA 0.276 4.397 4.120 0.001 0.000 0.309 35 V C 0.627 176.788 176.094 0.112 0.000 1.071 35 V CA -0.291 62.026 62.300 0.027 0.000 1.063 35 V CB 0.980 32.809 31.823 0.009 0.000 1.123 35 V HN 0.514 nan 8.190 nan 0.000 0.464 36 K N 2.017 122.458 120.400 0.068 0.000 2.339 36 K HA 0.359 4.679 4.320 0.001 0.000 0.264 36 K C -1.111 175.475 176.600 -0.023 0.000 0.986 36 K CA -0.260 56.033 56.287 0.010 0.000 0.866 36 K CB 0.834 33.313 32.500 -0.034 0.000 1.103 36 K HN 0.634 nan 8.250 nan 0.000 0.441 37 D N 3.925 124.309 120.400 -0.026 0.000 2.462 37 D HA 0.333 4.974 4.640 0.001 0.000 0.245 37 D C 0.719 176.997 176.300 -0.036 0.000 1.122 37 D CA 0.656 54.641 54.000 -0.026 0.000 0.864 37 D CB 1.279 42.074 40.800 -0.008 0.000 1.098 37 D HN 0.721 nan 8.370 nan 0.000 0.541 38 G N 5.153 113.928 108.800 -0.041 0.000 2.698 38 G HA2 -0.411 3.550 3.960 0.001 0.000 0.337 38 G HA3 -0.411 3.550 3.960 0.001 0.000 0.337 38 G C 1.242 176.101 174.900 -0.069 0.000 1.196 38 G CA 0.697 45.770 45.100 -0.044 0.000 0.965 38 G HN 0.579 nan 8.290 nan 0.000 0.550 39 R N 1.979 122.440 120.500 -0.064 0.000 2.140 39 R HA 0.163 4.504 4.340 0.001 0.000 0.213 39 R C 1.391 177.607 176.300 -0.140 0.000 1.059 39 R CA 1.257 57.305 56.100 -0.087 0.000 1.000 39 R CB -0.043 30.225 30.300 -0.053 0.000 0.910 39 R HN 0.789 nan 8.270 nan 0.000 0.455 40 E N -0.746 119.393 120.200 -0.102 0.000 2.232 40 E HA 0.141 4.491 4.350 0.001 0.000 0.264 40 E C -1.193 175.356 176.600 -0.086 0.000 0.973 40 E CA -0.791 55.564 56.400 -0.074 0.000 0.849 40 E CB 0.867 30.587 29.700 0.033 0.000 1.198 40 E HN -0.123 nan 8.360 nan 0.000 0.407 41 Y N 0.350 120.697 120.300 0.077 0.000 2.301 41 Y HA 0.390 4.940 4.550 0.001 0.000 0.325 41 Y C 0.004 175.990 175.900 0.143 0.000 1.203 41 Y CA -0.468 57.659 58.100 0.044 0.000 1.255 41 Y CB 1.093 39.563 38.460 0.016 0.000 1.232 41 Y HN 0.337 nan 8.280 nan 0.000 0.501 42 L N 3.183 124.559 121.223 0.255 0.000 2.408 42 L HA 0.510 4.851 4.340 0.001 0.000 0.268 42 L C -1.336 175.702 176.870 0.280 0.000 0.986 42 L CA -0.636 54.414 54.840 0.351 0.000 0.820 42 L CB 1.579 43.812 42.059 0.291 0.000 1.303 42 L HN 0.405 nan 8.230 nan 0.000 0.411 43 F N 0.539 120.579 119.950 0.150 0.000 2.492 43 F HA 0.421 4.948 4.527 0.001 0.000 0.327 43 F C 0.627 176.194 175.800 -0.387 0.000 1.079 43 F CA -0.610 57.345 58.000 -0.075 0.000 0.967 43 F CB 1.077 39.967 39.000 -0.184 0.000 1.169 43 F HN 0.394 nan 8.300 nan 0.000 0.472 44 H N 2.177 120.966 119.070 -0.469 0.000 2.790 44 H HA 0.045 4.601 4.556 0.001 0.000 0.358 44 H C 0.782 175.955 175.328 -0.259 0.000 1.103 44 H CA 0.693 56.276 56.048 -0.775 0.000 1.426 44 H CB 1.033 30.529 29.762 -0.443 0.000 1.424 44 H HN 0.783 nan 8.280 nan 0.000 0.599 45 E N 1.762 121.716 120.200 -0.410 0.000 2.153 45 E HA -0.089 4.261 4.350 0.001 0.000 0.194 45 E C 1.096 177.790 176.600 0.156 0.000 0.988 45 E CA 1.093 57.453 56.400 -0.067 0.000 0.811 45 E CB 0.306 29.918 29.700 -0.147 0.000 0.746 45 E HN 0.450 nan 8.360 nan 0.000 0.466 46 S N 0.150 116.076 115.700 0.376 0.000 2.540 46 S HA 0.239 4.709 4.470 0.001 0.000 0.218 46 S C 0.335 175.076 174.600 0.235 0.000 0.977 46 S CA -0.203 58.152 58.200 0.258 0.000 0.918 46 S CB 0.735 64.056 63.200 0.203 0.000 0.806 46 S HN 0.256 nan 8.310 nan 0.000 0.496 47 A N 1.534 124.543 122.820 0.315 0.000 2.561 47 A HA 0.432 4.753 4.320 0.001 0.000 0.234 47 A C 0.030 177.931 177.584 0.528 0.000 1.055 47 A CA 0.348 52.567 52.037 0.304 0.000 0.756 47 A CB 0.237 19.400 19.000 0.272 0.000 0.986 47 A HN 0.258 nan 8.150 nan 0.000 0.505 48 V N 2.396 122.548 119.914 0.396 0.000 3.049 48 V HA 0.377 4.497 4.120 0.001 0.000 0.309 48 V C -0.038 176.257 176.094 0.336 0.000 1.148 48 V CA -0.907 61.633 62.300 0.401 0.000 0.990 48 V CB 2.257 34.220 31.823 0.233 0.000 1.039 48 V HN 1.012 nan 8.190 nan 0.000 0.430 49 K N 3.180 123.756 120.400 0.295 0.000 2.297 49 K HA 0.608 4.928 4.320 0.001 0.000 0.286 49 K C -0.691 175.884 176.600 -0.040 0.000 1.053 49 K CA -0.221 56.093 56.287 0.046 0.000 0.940 49 K CB 1.040 33.444 32.500 -0.160 0.000 1.019 49 K HN 0.604 nan 8.250 nan 0.000 0.475 50 V N 0.019 119.893 119.914 -0.068 0.000 3.074 50 V HA 0.521 4.641 4.120 0.001 0.000 0.314 50 V C -0.993 175.031 176.094 -0.116 0.000 1.117 50 V CA -1.041 61.212 62.300 -0.078 0.000 1.014 50 V CB 1.869 33.654 31.823 -0.063 0.000 1.057 50 V HN 0.775 nan 8.190 nan 0.000 0.438 51 D N 1.137 121.474 120.400 -0.104 0.000 2.425 51 D HA 0.442 5.083 4.640 0.001 0.000 0.240 51 D C 0.149 176.401 176.300 -0.081 0.000 1.080 51 D CA -0.348 53.596 54.000 -0.093 0.000 0.836 51 D CB 1.659 42.410 40.800 -0.081 0.000 1.125 51 D HN 0.629 nan 8.370 nan 0.000 0.525 52 L N 2.931 124.112 121.223 -0.069 0.000 2.653 52 L HA 0.209 4.549 4.340 0.001 0.000 0.231 52 L C 0.493 177.334 176.870 -0.049 0.000 1.153 52 L CA -0.153 54.649 54.840 -0.064 0.000 0.933 52 L CB -0.211 41.817 42.059 -0.052 0.000 1.175 52 L HN 0.210 nan 8.230 nan 0.000 0.473 53 N N 0.860 119.533 118.700 -0.043 0.000 2.477 53 N HA 0.385 5.125 4.740 0.001 0.000 0.284 53 N C -0.117 175.372 175.510 -0.036 0.000 1.182 53 N CA -0.474 52.556 53.050 -0.033 0.000 0.949 53 N CB 1.226 39.699 38.487 -0.024 0.000 1.204 53 N HN 0.024 nan 8.380 nan 0.000 0.526 54 R N 0.875 121.357 120.500 -0.029 0.000 2.738 54 R HA 0.279 4.620 4.340 0.001 0.000 0.280 54 R C -1.645 174.642 176.300 -0.021 0.000 1.456 54 R CA -0.961 55.122 56.100 -0.028 0.000 1.612 54 R CB 0.261 30.543 30.300 -0.030 0.000 1.286 54 R HN 0.536 nan 8.270 nan 0.000 0.660 55 P HA 0.000 nan 4.420 nan 0.000 0.216 55 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 55 P CB 0.000 31.692 31.700 -0.013 0.000 0.726