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 1ocr_1_Y DATA FIRST_RESID 1 DATA SEQUENCE SHYEEGPGKN IPFSVENKWR LLAMMTLFFG SGFAAPFFIV RHQLLKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.399 174.600 -0.336 0.000 1.055 1 S CA 0.000 58.011 58.200 -0.316 0.000 1.107 1 S CB 0.000 62.763 63.200 -0.729 0.000 0.593 2 H N -0.078 118.757 119.070 -0.393 0.000 2.638 2 H HA 0.600 5.156 4.556 0.000 0.000 0.293 2 H C -1.050 174.128 175.328 -0.250 0.000 1.316 2 H CA -0.392 55.508 56.048 -0.246 0.000 1.099 2 H CB -1.130 28.526 29.762 -0.175 0.000 1.515 2 H HN 0.308 nan 8.280 nan 0.000 0.505 3 Y N 0.577 120.837 120.300 -0.066 0.000 2.326 3 Y HA 0.163 4.713 4.550 0.000 0.000 0.333 3 Y C 1.040 176.940 175.900 0.001 0.000 1.240 3 Y CA -0.647 57.427 58.100 -0.043 0.000 1.365 3 Y CB 0.665 39.082 38.460 -0.072 0.000 1.289 3 Y HN 0.424 nan 8.280 nan 0.000 0.548 4 E N 1.630 121.925 120.200 0.158 0.000 2.373 4 E HA 0.202 4.552 4.350 0.000 0.000 0.263 4 E C -0.847 175.785 176.600 0.055 0.000 1.073 4 E CA -0.297 56.152 56.400 0.081 0.000 0.894 4 E CB 0.694 30.424 29.700 0.051 0.000 1.008 4 E HN 0.596 nan 8.360 nan 0.000 0.420 5 E N -0.225 119.993 120.200 0.030 0.000 2.336 5 E HA 0.643 4.993 4.350 0.000 0.000 0.267 5 E C -0.494 176.103 176.600 -0.005 0.000 0.906 5 E CA -0.705 55.701 56.400 0.011 0.000 0.781 5 E CB 2.162 31.872 29.700 0.018 0.000 1.261 5 E HN 0.631 nan 8.360 nan 0.000 0.436 6 G N 1.296 110.087 108.800 -0.016 0.000 2.479 6 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 6 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 6 G C -2.928 171.950 174.900 -0.036 0.000 1.295 6 G CA -1.369 43.718 45.100 -0.021 0.000 0.922 6 G HN 0.357 nan 8.290 nan 0.000 0.582 7 P HA 0.359 nan 4.420 nan 0.000 0.261 7 P C 1.102 178.367 177.300 -0.060 0.000 1.183 7 P CA 2.277 65.351 63.100 -0.044 0.000 0.761 7 P CB 0.617 32.298 31.700 -0.031 0.000 0.785 8 G N 2.844 111.590 108.800 -0.089 0.000 2.179 8 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 8 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 8 G C 0.928 175.741 174.900 -0.145 0.000 0.977 8 G CA 0.469 45.494 45.100 -0.125 0.000 0.641 8 G HN 0.514 nan 8.290 nan 0.000 0.533 9 K N 0.183 120.513 120.400 -0.117 0.000 2.412 9 K HA 0.173 4.493 4.320 0.000 0.000 0.202 9 K C 1.365 177.900 176.600 -0.109 0.000 1.102 9 K CA 0.595 56.823 56.287 -0.099 0.000 1.027 9 K CB 0.230 32.700 32.500 -0.050 0.000 0.931 9 K HN 0.408 nan 8.250 nan 0.000 0.557 10 N N 1.595 120.218 118.700 -0.128 0.000 2.376 10 N HA 0.075 4.815 4.740 0.000 0.000 0.249 10 N C -0.271 175.131 175.510 -0.179 0.000 1.140 10 N CA -0.222 52.752 53.050 -0.125 0.000 0.870 10 N CB -0.361 38.070 38.487 -0.092 0.000 1.124 10 N HN 0.222 nan 8.380 nan 0.000 0.505 11 I N -4.247 116.163 120.570 -0.266 0.000 2.828 11 I HA 0.517 4.687 4.170 0.000 0.000 0.302 11 I C -1.959 173.947 176.117 -0.351 0.000 1.101 11 I CA -2.203 58.862 61.300 -0.391 0.000 1.031 11 I CB 2.301 39.821 38.000 -0.800 0.000 1.231 11 I HN -0.337 nan 8.210 nan 0.000 0.427 12 P HA 0.094 nan 4.420 nan 0.000 0.245 12 P C -0.472 176.835 177.300 0.012 0.000 1.212 12 P CA 0.626 63.685 63.100 -0.069 0.000 0.774 12 P CB -0.337 31.374 31.700 0.018 0.000 0.999 13 F N -2.089 117.812 119.950 -0.081 0.000 2.576 13 F HA 0.674 5.201 4.527 0.000 0.000 0.313 13 F C -0.094 175.672 175.800 -0.056 0.000 1.078 13 F CA -1.899 56.054 58.000 -0.078 0.000 0.921 13 F CB 0.831 39.758 39.000 -0.121 0.000 1.232 13 F HN -0.359 nan 8.300 nan 0.000 0.459 14 S N 1.208 116.959 115.700 0.085 0.000 2.548 14 S HA 0.372 4.842 4.470 0.000 0.000 0.277 14 S C -0.054 174.602 174.600 0.093 0.000 1.315 14 S CA -0.317 57.895 58.200 0.021 0.000 1.050 14 S CB 1.221 64.442 63.200 0.035 0.000 0.918 14 S HN 0.807 nan 8.310 nan 0.000 0.497 15 V N 4.543 124.464 119.914 0.011 0.000 3.159 15 V HA 0.304 4.424 4.120 0.000 0.000 0.333 15 V C 1.080 177.176 176.094 0.004 0.000 1.424 15 V CA -0.073 62.252 62.300 0.041 0.000 1.125 15 V CB 0.165 31.990 31.823 0.004 0.000 1.075 15 V HN 0.869 nan 8.190 nan 0.000 0.482 16 E N 1.016 121.219 120.200 0.005 0.000 2.208 16 E HA 0.029 4.379 4.350 0.000 0.000 0.193 16 E C 0.981 177.584 176.600 0.005 0.000 0.988 16 E CA 0.548 56.948 56.400 0.000 0.000 0.828 16 E CB 0.086 29.789 29.700 0.005 0.000 0.763 16 E HN 0.546 nan 8.360 nan 0.000 0.478 17 N N 0.060 118.768 118.700 0.013 0.000 2.483 17 N HA 0.018 4.758 4.740 0.000 0.000 0.267 17 N C 0.395 175.879 175.510 -0.044 0.000 0.998 17 N CA -0.090 52.969 53.050 0.015 0.000 0.918 17 N CB 0.995 39.523 38.487 0.068 0.000 1.215 17 N HN -0.004 nan 8.380 nan 0.000 0.500 18 K N 2.357 122.650 120.400 -0.178 0.000 2.211 18 K HA -0.083 4.237 4.320 0.000 0.000 0.204 18 K C 0.740 177.064 176.600 -0.459 0.000 1.047 18 K CA 1.069 57.128 56.287 -0.379 0.000 0.935 18 K CB -0.015 32.124 32.500 -0.602 0.000 0.728 18 K HN 0.500 nan 8.250 nan 0.000 0.452 19 W N 1.078 122.393 121.300 0.026 0.000 2.576 19 W HA 0.227 4.887 4.660 0.000 0.000 0.275 19 W C 2.541 179.075 176.519 0.026 0.000 1.241 19 W CA -0.226 57.133 57.345 0.022 0.000 1.328 19 W CB 0.143 29.614 29.460 0.018 0.000 1.092 19 W HN -0.024 nan 8.180 nan 0.000 0.586 20 R N 0.507 121.118 120.500 0.185 0.000 2.115 20 R HA -0.118 4.222 4.340 0.000 0.000 0.226 20 R C 2.106 178.456 176.300 0.084 0.000 1.100 20 R CA 1.063 57.239 56.100 0.126 0.000 0.980 20 R CB -0.497 29.862 30.300 0.100 0.000 0.875 20 R HN 0.171 nan 8.270 nan 0.000 0.445 21 L N 1.044 122.296 121.223 0.049 0.000 2.017 21 L HA -0.152 4.188 4.340 0.000 0.000 0.208 21 L C 2.030 178.909 176.870 0.015 0.000 1.073 21 L CA 1.565 56.419 54.840 0.024 0.000 0.745 21 L CB -0.515 41.546 42.059 0.004 0.000 0.894 21 L HN 0.224 nan 8.230 nan 0.000 0.432 22 L N -0.787 120.449 121.223 0.022 0.000 2.043 22 L HA -0.271 4.069 4.340 0.000 0.000 0.212 22 L C 2.487 179.415 176.870 0.096 0.000 1.075 22 L CA 1.740 56.616 54.840 0.060 0.000 0.752 22 L CB -0.574 41.575 42.059 0.150 0.000 0.891 22 L HN 0.485 nan 8.230 nan 0.000 0.432 23 A N -0.510 122.375 122.820 0.109 0.000 1.873 23 A HA -0.239 4.081 4.320 0.000 0.000 0.215 23 A C 2.185 179.815 177.584 0.078 0.000 1.186 23 A CA 1.655 53.750 52.037 0.098 0.000 0.616 23 A CB -0.437 18.621 19.000 0.096 0.000 0.823 23 A HN 0.417 nan 8.150 nan 0.000 0.442 24 M N -1.127 118.504 119.600 0.050 0.000 2.117 24 M HA -0.161 4.319 4.480 0.000 0.000 0.262 24 M C 2.419 178.737 176.300 0.030 0.000 1.065 24 M CA 1.706 57.017 55.300 0.018 0.000 1.114 24 M CB -0.460 32.116 32.600 -0.039 0.000 1.361 24 M HN 0.432 nan 8.290 nan 0.000 0.408 25 M N -1.107 118.513 119.600 0.035 0.000 2.117 25 M HA -0.175 4.305 4.480 0.000 0.000 0.262 25 M C 2.194 178.685 176.300 0.317 0.000 1.065 25 M CA 1.570 56.971 55.300 0.168 0.000 1.114 25 M CB -0.715 31.975 32.600 0.149 0.000 1.361 25 M HN 0.241 nan 8.290 nan 0.000 0.408 26 T N 1.060 115.729 114.554 0.191 0.000 2.684 26 T HA -0.137 4.213 4.350 0.000 0.000 0.267 26 T C 1.683 176.487 174.700 0.172 0.000 1.036 26 T CA 1.279 63.481 62.100 0.171 0.000 1.148 26 T CB -0.125 68.810 68.868 0.112 0.000 0.863 26 T HN 0.102 nan 8.240 nan 0.000 0.436 27 L N 0.158 121.465 121.223 0.142 0.000 2.017 27 L HA 0.054 4.394 4.340 0.000 0.000 0.208 27 L C 1.945 178.890 176.870 0.125 0.000 1.073 27 L CA 1.553 56.460 54.840 0.112 0.000 0.745 27 L CB -1.018 41.094 42.059 0.089 0.000 0.894 27 L HN 0.249 nan 8.230 nan 0.000 0.432 28 F N -0.216 119.706 119.950 -0.048 0.000 2.000 28 F HA -0.320 4.207 4.527 0.000 0.000 0.296 28 F C 2.328 178.038 175.800 -0.149 0.000 1.159 28 F CA 1.859 59.754 58.000 -0.175 0.000 1.183 28 F CB -0.731 38.048 39.000 -0.368 0.000 0.959 28 F HN 0.018 nan 8.300 nan 0.000 0.490 29 F N 0.484 120.482 119.950 0.080 0.000 2.216 29 F HA -0.005 4.522 4.527 0.000 0.000 0.300 29 F C 2.615 178.424 175.800 0.015 0.000 1.085 29 F CA 1.153 59.142 58.000 -0.018 0.000 1.326 29 F CB -1.441 37.602 39.000 0.072 0.000 1.027 29 F HN 0.114 nan 8.300 nan 0.000 0.497 30 G N 0.029 108.964 108.800 0.225 0.000 2.480 30 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 30 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 30 G C 1.828 176.823 174.900 0.159 0.000 1.200 30 G CA 1.334 46.544 45.100 0.183 0.000 0.782 30 G HN 0.433 nan 8.290 nan 0.000 0.554 31 S N 0.881 116.615 115.700 0.058 0.000 2.383 31 S HA -0.030 4.440 4.470 0.000 0.000 0.229 31 S C 2.467 177.075 174.600 0.012 0.000 1.030 31 S CA 1.737 59.943 58.200 0.010 0.000 1.002 31 S CB -1.038 62.126 63.200 -0.060 0.000 0.829 31 S HN 0.534 nan 8.310 nan 0.000 0.467 32 G N 0.712 109.486 108.800 -0.044 0.000 2.459 32 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 32 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 32 G C 1.212 176.188 174.900 0.126 0.000 1.183 32 G CA 0.850 45.929 45.100 -0.035 0.000 0.776 32 G HN 0.519 nan 8.290 nan 0.000 0.552 33 F N 2.285 122.285 119.950 0.083 0.000 2.234 33 F HA 0.164 4.691 4.527 0.000 0.000 0.299 33 F C 2.756 178.731 175.800 0.293 0.000 1.087 33 F CA 1.081 59.185 58.000 0.173 0.000 1.340 33 F CB -0.084 39.020 39.000 0.172 0.000 1.031 33 F HN 0.224 nan 8.300 nan 0.000 0.500 34 A N 0.221 123.255 122.820 0.357 0.000 1.930 34 A HA 0.008 4.328 4.320 0.000 0.000 0.217 34 A C 2.441 180.262 177.584 0.396 0.000 1.175 34 A CA 1.401 53.681 52.037 0.405 0.000 0.627 34 A CB -1.488 17.721 19.000 0.347 0.000 0.815 34 A HN 0.445 nan 8.150 nan 0.000 0.443 35 A N 0.725 123.663 122.820 0.197 0.000 1.881 35 A HA -0.179 4.141 4.320 0.000 0.000 0.219 35 A C 0.309 177.950 177.584 0.094 0.000 1.215 35 A CA 2.287 54.401 52.037 0.128 0.000 0.648 35 A CB -1.971 17.042 19.000 0.021 0.000 0.832 35 A HN 0.451 nan 8.150 nan 0.000 0.455 36 P HA -0.145 nan 4.420 nan 0.000 0.216 36 P C 1.016 178.163 177.300 -0.255 0.000 1.150 36 P CA 1.218 64.180 63.100 -0.229 0.000 0.843 36 P CB -0.199 31.226 31.700 -0.459 0.000 0.787 37 F N -2.518 117.379 119.950 -0.089 0.000 2.186 37 F HA -0.077 4.450 4.527 0.000 0.000 0.299 37 F C 1.993 177.669 175.800 -0.206 0.000 1.090 37 F CA 1.193 59.091 58.000 -0.169 0.000 1.307 37 F CB -1.182 37.677 39.000 -0.236 0.000 1.019 37 F HN -0.148 nan 8.300 nan 0.000 0.489 38 F N -0.382 119.650 119.950 0.135 0.000 2.456 38 F HA -0.023 4.504 4.527 0.000 0.000 0.298 38 F C 2.172 178.013 175.800 0.068 0.000 1.104 38 F CA 0.689 58.743 58.000 0.090 0.000 1.435 38 F CB -0.564 38.474 39.000 0.063 0.000 1.078 38 F HN -0.098 nan 8.300 nan 0.000 0.546 39 I N -1.081 119.591 120.570 0.170 0.000 2.286 39 I HA -0.222 3.948 4.170 0.000 0.000 0.245 39 I C 2.230 178.407 176.117 0.101 0.000 1.104 39 I CA 0.740 62.111 61.300 0.119 0.000 1.397 39 I CB -0.519 37.505 38.000 0.039 0.000 1.072 39 I HN -0.127 nan 8.210 nan 0.000 0.417 40 V N 1.026 120.949 119.914 0.015 0.000 2.392 40 V HA -0.298 3.822 4.120 0.000 0.000 0.249 40 V C 2.635 178.735 176.094 0.009 0.000 1.059 40 V CA 1.954 64.244 62.300 -0.016 0.000 1.051 40 V CB -0.806 30.975 31.823 -0.070 0.000 0.658 40 V HN 0.420 nan 8.190 nan 0.000 0.455 41 R N -0.450 120.062 120.500 0.020 0.000 2.066 41 R HA -0.221 4.119 4.340 0.000 0.000 0.232 41 R C 2.450 178.796 176.300 0.077 0.000 1.131 41 R CA 2.080 58.191 56.100 0.017 0.000 0.955 41 R CB -0.448 29.833 30.300 -0.032 0.000 0.851 41 R HN 0.714 nan 8.270 nan 0.000 0.432 42 H N 0.305 119.401 119.070 0.045 0.000 2.352 42 H HA -0.107 4.449 4.556 0.000 0.000 0.299 42 H C 1.970 177.311 175.328 0.022 0.000 1.097 42 H CA 2.097 58.174 56.048 0.049 0.000 1.311 42 H CB 0.089 29.889 29.762 0.062 0.000 1.377 42 H HN 0.223 nan 8.280 nan 0.000 0.504 43 Q N -0.366 119.410 119.800 -0.040 0.000 2.079 43 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 43 Q C 2.299 178.234 176.000 -0.108 0.000 0.974 43 Q CA 0.807 56.539 55.803 -0.118 0.000 0.840 43 Q CB -0.201 28.523 28.738 -0.023 0.000 0.898 43 Q HN 0.412 nan 8.270 nan 0.000 0.430 44 L N 0.292 121.479 121.223 -0.059 0.000 2.265 44 L HA -0.106 4.234 4.340 0.000 0.000 0.215 44 L C 1.819 178.655 176.870 -0.057 0.000 1.117 44 L CA 1.267 56.078 54.840 -0.048 0.000 0.782 44 L CB -0.464 41.577 42.059 -0.030 0.000 0.914 44 L HN 0.149 nan 8.230 nan 0.000 0.441 45 L N -1.475 119.702 121.223 -0.077 0.000 2.728 45 L HA 0.026 4.366 4.340 0.000 0.000 0.235 45 L C 1.511 178.319 176.870 -0.104 0.000 1.197 45 L CA 0.125 54.924 54.840 -0.069 0.000 0.992 45 L CB -0.242 41.800 42.059 -0.028 0.000 1.263 45 L HN 0.198 nan 8.230 nan 0.000 0.484 46 K N -0.742 119.578 120.400 -0.133 0.000 2.399 46 K HA 0.219 4.539 4.320 0.000 0.000 0.196 46 K C 0.366 176.923 176.600 -0.071 0.000 1.117 46 K CA 0.042 56.256 56.287 -0.121 0.000 0.965 46 K CB 0.874 33.270 32.500 -0.173 0.000 0.983 46 K HN -0.113 nan 8.250 nan 0.000 0.531 47 K N 0.000 120.361 120.400 -0.065 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.261 56.287 -0.043 0.000 0.000 47 K CB 0.000 32.479 32.500 -0.035 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000