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_L 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 0.000 174.378 174.600 -0.369 0.000 1.055 1 S CA 0.000 57.989 58.200 -0.351 0.000 1.107 1 S CB 0.000 62.733 63.200 -0.779 0.000 0.593 2 H N -0.079 118.745 119.070 -0.409 0.000 2.638 2 H HA 0.600 5.156 4.556 0.000 0.000 0.293 2 H C -1.060 174.118 175.328 -0.251 0.000 1.316 2 H CA -0.394 55.502 56.048 -0.253 0.000 1.099 2 H CB -1.114 28.542 29.762 -0.176 0.000 1.515 2 H HN 0.304 nan 8.280 nan 0.000 0.505 3 Y N 0.619 120.876 120.300 -0.072 0.000 2.336 3 Y HA 0.164 4.714 4.550 0.000 0.000 0.331 3 Y C 1.039 176.939 175.900 0.000 0.000 1.211 3 Y CA -0.683 57.389 58.100 -0.045 0.000 1.346 3 Y CB 0.655 39.071 38.460 -0.073 0.000 1.271 3 Y HN 0.426 nan 8.280 nan 0.000 0.538 4 E N 1.639 121.933 120.200 0.157 0.000 2.390 4 E HA 0.197 4.547 4.350 0.000 0.000 0.261 4 E C -0.836 175.797 176.600 0.055 0.000 1.076 4 E CA -0.280 56.168 56.400 0.081 0.000 0.905 4 E CB 0.673 30.404 29.700 0.051 0.000 0.984 4 E HN 0.596 nan 8.360 nan 0.000 0.427 5 E N -0.242 119.976 120.200 0.030 0.000 2.336 5 E HA 0.636 4.986 4.350 0.000 0.000 0.267 5 E C -0.477 176.120 176.600 -0.005 0.000 0.906 5 E CA -0.693 55.714 56.400 0.012 0.000 0.781 5 E CB 2.151 31.863 29.700 0.018 0.000 1.261 5 E HN 0.633 nan 8.360 nan 0.000 0.436 6 G N 1.312 110.102 108.800 -0.016 0.000 2.479 6 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 6 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 6 G C -2.909 171.969 174.900 -0.036 0.000 1.295 6 G CA -1.373 43.714 45.100 -0.021 0.000 0.922 6 G HN 0.363 nan 8.290 nan 0.000 0.582 7 P HA 0.350 nan 4.420 nan 0.000 0.261 7 P C 1.116 178.379 177.300 -0.062 0.000 1.183 7 P CA 2.308 65.381 63.100 -0.045 0.000 0.761 7 P CB 0.565 32.245 31.700 -0.033 0.000 0.785 8 G N 2.833 111.578 108.800 -0.092 0.000 2.184 8 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 8 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 8 G C 0.941 175.753 174.900 -0.147 0.000 0.975 8 G CA 0.508 45.530 45.100 -0.130 0.000 0.642 8 G HN 0.515 nan 8.290 nan 0.000 0.536 9 K N 0.192 120.522 120.400 -0.116 0.000 2.412 9 K HA 0.168 4.488 4.320 0.000 0.000 0.202 9 K C 1.388 177.923 176.600 -0.107 0.000 1.102 9 K CA 0.596 56.824 56.287 -0.098 0.000 1.027 9 K CB 0.213 32.684 32.500 -0.049 0.000 0.931 9 K HN 0.409 nan 8.250 nan 0.000 0.557 10 N N 1.677 120.303 118.700 -0.124 0.000 2.378 10 N HA 0.065 4.805 4.740 0.000 0.000 0.243 10 N C -0.284 175.123 175.510 -0.172 0.000 1.137 10 N CA -0.196 52.781 53.050 -0.121 0.000 0.862 10 N CB -0.399 38.035 38.487 -0.088 0.000 1.116 10 N HN 0.229 nan 8.380 nan 0.000 0.499 11 I N -4.340 116.076 120.570 -0.256 0.000 2.865 11 I HA 0.506 4.676 4.170 0.000 0.000 0.302 11 I C -2.017 173.902 176.117 -0.331 0.000 1.140 11 I CA -2.176 58.903 61.300 -0.369 0.000 1.021 11 I CB 2.351 39.890 38.000 -0.767 0.000 1.233 11 I HN -0.335 nan 8.210 nan 0.000 0.427 12 P HA 0.095 nan 4.420 nan 0.000 0.245 12 P C -0.475 176.846 177.300 0.035 0.000 1.212 12 P CA 0.620 63.691 63.100 -0.049 0.000 0.774 12 P CB -0.341 31.376 31.700 0.027 0.000 0.999 13 F N -2.114 117.787 119.950 -0.081 0.000 2.576 13 F HA 0.670 5.197 4.527 0.000 0.000 0.313 13 F C -0.076 175.690 175.800 -0.056 0.000 1.078 13 F CA -1.962 55.992 58.000 -0.078 0.000 0.921 13 F CB 0.778 39.706 39.000 -0.119 0.000 1.232 13 F HN -0.359 nan 8.300 nan 0.000 0.459 14 S N 1.139 116.883 115.700 0.074 0.000 2.548 14 S HA 0.366 4.836 4.470 0.000 0.000 0.277 14 S C -0.030 174.615 174.600 0.075 0.000 1.315 14 S CA -0.305 57.901 58.200 0.010 0.000 1.050 14 S CB 1.180 64.398 63.200 0.029 0.000 0.918 14 S HN 0.802 nan 8.310 nan 0.000 0.497 15 V N 4.540 124.451 119.914 -0.006 0.000 3.159 15 V HA 0.300 4.420 4.120 0.000 0.000 0.333 15 V C 1.107 177.198 176.094 -0.005 0.000 1.424 15 V CA -0.071 62.245 62.300 0.026 0.000 1.125 15 V CB 0.182 31.993 31.823 -0.019 0.000 1.075 15 V HN 0.867 nan 8.190 nan 0.000 0.482 16 E N 1.013 121.212 120.200 -0.002 0.000 2.208 16 E HA 0.025 4.375 4.350 0.000 0.000 0.193 16 E C 0.989 177.588 176.600 -0.000 0.000 0.988 16 E CA 0.554 56.951 56.400 -0.005 0.000 0.828 16 E CB 0.084 29.784 29.700 0.001 0.000 0.763 16 E HN 0.541 nan 8.360 nan 0.000 0.478 17 N N 0.074 118.779 118.700 0.009 0.000 2.483 17 N HA 0.018 4.758 4.740 0.000 0.000 0.267 17 N C 0.404 175.885 175.510 -0.048 0.000 0.998 17 N CA -0.088 52.968 53.050 0.011 0.000 0.918 17 N CB 0.992 39.519 38.487 0.066 0.000 1.215 17 N HN 0.001 nan 8.380 nan 0.000 0.500 18 K N 2.370 122.657 120.400 -0.187 0.000 2.209 18 K HA -0.077 4.243 4.320 0.000 0.000 0.204 18 K C 0.767 177.090 176.600 -0.462 0.000 1.048 18 K CA 1.031 57.084 56.287 -0.390 0.000 0.940 18 K CB -0.008 32.117 32.500 -0.626 0.000 0.729 18 K HN 0.500 nan 8.250 nan 0.000 0.451 19 W N 1.117 122.433 121.300 0.027 0.000 2.576 19 W HA 0.222 4.882 4.660 -0.000 0.000 0.275 19 W C 2.544 179.078 176.519 0.026 0.000 1.241 19 W CA -0.221 57.137 57.345 0.023 0.000 1.328 19 W CB 0.142 29.612 29.460 0.018 0.000 1.092 19 W HN -0.024 nan 8.180 nan 0.000 0.586 20 R N 0.547 121.161 120.500 0.191 0.000 2.115 20 R HA -0.108 4.232 4.340 0.000 0.000 0.226 20 R C 2.099 178.452 176.300 0.088 0.000 1.100 20 R CA 1.004 57.181 56.100 0.130 0.000 0.980 20 R CB -0.460 29.901 30.300 0.101 0.000 0.875 20 R HN 0.182 nan 8.270 nan 0.000 0.445 21 L N 0.984 122.240 121.223 0.055 0.000 2.056 21 L HA -0.135 4.205 4.340 0.000 0.000 0.207 21 L C 2.002 178.887 176.870 0.026 0.000 1.078 21 L CA 1.530 56.391 54.840 0.034 0.000 0.749 21 L CB -0.462 41.608 42.059 0.018 0.000 0.901 21 L HN 0.216 nan 8.230 nan 0.000 0.433 22 L N -0.726 120.518 121.223 0.036 0.000 2.043 22 L HA -0.265 4.075 4.340 0.000 0.000 0.212 22 L C 2.501 179.433 176.870 0.103 0.000 1.075 22 L CA 1.693 56.577 54.840 0.074 0.000 0.752 22 L CB -0.556 41.608 42.059 0.175 0.000 0.891 22 L HN 0.485 nan 8.230 nan 0.000 0.432 23 A N -0.598 122.290 122.820 0.113 0.000 1.873 23 A HA -0.229 4.091 4.320 0.000 0.000 0.215 23 A C 2.181 179.812 177.584 0.077 0.000 1.186 23 A CA 1.575 53.671 52.037 0.099 0.000 0.616 23 A CB -0.401 18.657 19.000 0.097 0.000 0.823 23 A HN 0.410 nan 8.150 nan 0.000 0.442 24 M N -1.153 118.478 119.600 0.051 0.000 2.117 24 M HA -0.137 4.343 4.480 0.000 0.000 0.262 24 M C 2.399 178.713 176.300 0.023 0.000 1.065 24 M CA 1.636 56.946 55.300 0.016 0.000 1.114 24 M CB -0.435 32.143 32.600 -0.038 0.000 1.361 24 M HN 0.423 nan 8.290 nan 0.000 0.408 25 M N -1.069 118.550 119.600 0.032 0.000 2.117 25 M HA -0.174 4.306 4.480 0.000 0.000 0.262 25 M C 2.187 178.676 176.300 0.315 0.000 1.065 25 M CA 1.558 56.955 55.300 0.162 0.000 1.114 25 M CB -0.693 32.002 32.600 0.158 0.000 1.361 25 M HN 0.234 nan 8.290 nan 0.000 0.408 26 T N 1.037 115.706 114.554 0.192 0.000 2.684 26 T HA -0.137 4.213 4.350 0.000 0.000 0.267 26 T C 1.679 176.481 174.700 0.170 0.000 1.036 26 T CA 1.291 63.493 62.100 0.171 0.000 1.148 26 T CB -0.132 68.804 68.868 0.113 0.000 0.863 26 T HN 0.107 nan 8.240 nan 0.000 0.436 27 L N 0.126 121.432 121.223 0.138 0.000 2.017 27 L HA 0.058 4.398 4.340 0.000 0.000 0.208 27 L C 1.939 178.884 176.870 0.125 0.000 1.073 27 L CA 1.535 56.441 54.840 0.110 0.000 0.745 27 L CB -0.976 41.134 42.059 0.085 0.000 0.894 27 L HN 0.249 nan 8.230 nan 0.000 0.432 28 F N -0.274 119.645 119.950 -0.052 0.000 1.997 28 F HA -0.310 4.217 4.527 -0.000 0.000 0.296 28 F C 2.319 178.028 175.800 -0.151 0.000 1.160 28 F CA 1.815 59.707 58.000 -0.181 0.000 1.176 28 F CB -0.693 38.078 39.000 -0.382 0.000 0.964 28 F HN 0.011 nan 8.300 nan 0.000 0.484 29 F N 0.537 120.538 119.950 0.086 0.000 2.216 29 F HA -0.008 4.519 4.527 0.000 0.000 0.300 29 F C 2.618 178.427 175.800 0.014 0.000 1.085 29 F CA 1.192 59.182 58.000 -0.016 0.000 1.326 29 F CB -1.449 37.593 39.000 0.070 0.000 1.027 29 F HN 0.113 nan 8.300 nan 0.000 0.497 30 G N -0.001 108.935 108.800 0.227 0.000 2.480 30 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 30 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 30 G C 1.828 176.821 174.900 0.155 0.000 1.200 30 G CA 1.344 46.553 45.100 0.182 0.000 0.782 30 G HN 0.432 nan 8.290 nan 0.000 0.554 31 S N 0.877 116.612 115.700 0.058 0.000 2.387 31 S HA -0.033 4.437 4.470 0.000 0.000 0.230 31 S C 2.456 177.064 174.600 0.014 0.000 1.035 31 S CA 1.752 59.958 58.200 0.010 0.000 1.014 31 S CB -1.015 62.150 63.200 -0.058 0.000 0.836 31 S HN 0.537 nan 8.310 nan 0.000 0.466 32 G N 0.701 109.480 108.800 -0.036 0.000 2.433 32 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 32 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 32 G C 1.204 176.185 174.900 0.135 0.000 1.186 32 G CA 0.828 45.913 45.100 -0.025 0.000 0.779 32 G HN 0.521 nan 8.290 nan 0.000 0.543 33 F N 2.306 122.307 119.950 0.085 0.000 2.234 33 F HA 0.161 4.688 4.527 -0.000 0.000 0.299 33 F C 2.734 178.706 175.800 0.287 0.000 1.087 33 F CA 1.076 59.179 58.000 0.171 0.000 1.340 33 F CB -0.065 39.035 39.000 0.167 0.000 1.031 33 F HN 0.221 nan 8.300 nan 0.000 0.500 34 A N 0.131 123.159 122.820 0.347 0.000 1.929 34 A HA 0.050 4.370 4.320 0.000 0.000 0.216 34 A C 2.428 180.241 177.584 0.382 0.000 1.176 34 A CA 1.268 53.537 52.037 0.386 0.000 0.628 34 A CB -1.435 17.770 19.000 0.342 0.000 0.816 34 A HN 0.435 nan 8.150 nan 0.000 0.444 35 A N 0.816 123.751 122.820 0.191 0.000 1.881 35 A HA -0.169 4.151 4.320 0.000 0.000 0.219 35 A C 0.296 177.937 177.584 0.095 0.000 1.215 35 A CA 2.254 54.366 52.037 0.125 0.000 0.648 35 A CB -1.937 17.076 19.000 0.022 0.000 0.832 35 A HN 0.451 nan 8.150 nan 0.000 0.455 36 P HA -0.140 nan 4.420 nan 0.000 0.216 36 P C 1.002 178.155 177.300 -0.245 0.000 1.150 36 P CA 1.174 64.144 63.100 -0.216 0.000 0.843 36 P CB -0.200 31.242 31.700 -0.431 0.000 0.787 37 F N -2.565 117.332 119.950 -0.088 0.000 2.234 37 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 37 F C 1.940 177.624 175.800 -0.193 0.000 1.087 37 F CA 1.163 59.067 58.000 -0.159 0.000 1.340 37 F CB -1.103 37.763 39.000 -0.222 0.000 1.031 37 F HN -0.144 nan 8.300 nan 0.000 0.500 38 F N -0.516 119.512 119.950 0.129 0.000 2.512 38 F HA 0.022 4.549 4.527 0.000 0.000 0.296 38 F C 2.138 177.975 175.800 0.063 0.000 1.110 38 F CA 0.567 58.618 58.000 0.085 0.000 1.446 38 F CB -0.516 38.519 39.000 0.059 0.000 1.092 38 F HN -0.103 nan 8.300 nan 0.000 0.554 39 I N -1.102 119.566 120.570 0.163 0.000 2.286 39 I HA -0.218 3.952 4.170 0.000 0.000 0.245 39 I C 2.232 178.409 176.117 0.099 0.000 1.104 39 I CA 0.731 62.100 61.300 0.115 0.000 1.397 39 I CB -0.486 37.537 38.000 0.038 0.000 1.072 39 I HN -0.127 nan 8.210 nan 0.000 0.417 40 V N 1.032 120.954 119.914 0.014 0.000 2.392 40 V HA -0.300 3.820 4.120 0.000 0.000 0.249 40 V C 2.641 178.740 176.094 0.008 0.000 1.059 40 V CA 1.977 64.266 62.300 -0.017 0.000 1.051 40 V CB -0.785 30.994 31.823 -0.073 0.000 0.658 40 V HN 0.421 nan 8.190 nan 0.000 0.455 41 R N -0.508 120.002 120.500 0.017 0.000 2.075 41 R HA -0.225 4.115 4.340 0.000 0.000 0.232 41 R C 2.434 178.779 176.300 0.076 0.000 1.126 41 R CA 2.085 58.193 56.100 0.015 0.000 0.963 41 R CB -0.433 29.846 30.300 -0.036 0.000 0.858 41 R HN 0.724 nan 8.270 nan 0.000 0.435 42 H N 0.270 119.363 119.070 0.038 0.000 2.352 42 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 42 H C 1.957 177.296 175.328 0.019 0.000 1.097 42 H CA 2.030 58.105 56.048 0.045 0.000 1.311 42 H CB 0.094 29.892 29.762 0.059 0.000 1.377 42 H HN 0.213 nan 8.280 nan 0.000 0.504 43 Q N -0.340 119.437 119.800 -0.038 0.000 2.079 43 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 43 Q C 2.287 178.223 176.000 -0.107 0.000 0.974 43 Q CA 0.808 56.539 55.803 -0.120 0.000 0.840 43 Q CB -0.198 28.524 28.738 -0.027 0.000 0.898 43 Q HN 0.411 nan 8.270 nan 0.000 0.430 44 L N 0.303 121.491 121.223 -0.059 0.000 2.265 44 L HA -0.109 4.231 4.340 0.000 0.000 0.215 44 L C 1.850 178.686 176.870 -0.057 0.000 1.117 44 L CA 1.269 56.080 54.840 -0.049 0.000 0.782 44 L CB -0.485 41.556 42.059 -0.030 0.000 0.914 44 L HN 0.152 nan 8.230 nan 0.000 0.441 45 L N -1.479 119.700 121.223 -0.074 0.000 2.653 45 L HA 0.016 4.356 4.340 0.000 0.000 0.232 45 L C 1.542 178.353 176.870 -0.099 0.000 1.169 45 L CA 0.139 54.940 54.840 -0.065 0.000 0.951 45 L CB -0.233 41.812 42.059 -0.024 0.000 1.181 45 L HN 0.207 nan 8.230 nan 0.000 0.460 46 K N -0.748 119.574 120.400 -0.131 0.000 2.399 46 K HA 0.210 4.530 4.320 0.000 0.000 0.196 46 K C 0.364 176.921 176.600 -0.072 0.000 1.117 46 K CA 0.059 56.273 56.287 -0.121 0.000 0.965 46 K CB 0.852 33.246 32.500 -0.176 0.000 0.983 46 K HN -0.114 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 -0.044 0.000 0.000 47 K CB 0.000 32.479 32.500 -0.036 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000