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 1ocz_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 0.000 174.288 174.600 -0.520 0.000 1.055 1 S CA 0.000 57.892 58.200 -0.514 0.000 1.107 1 S CB 0.000 63.034 63.200 -0.276 0.000 0.593 2 H N 1.863 120.677 119.070 -0.426 0.000 2.842 2 H HA 0.157 4.713 4.556 -0.000 0.000 0.312 2 H C -0.778 174.403 175.328 -0.246 0.000 1.137 2 H CA 0.180 56.059 56.048 -0.281 0.000 1.176 2 H CB -0.559 29.081 29.762 -0.205 0.000 1.361 2 H HN 0.439 nan 8.280 nan 0.000 0.557 3 Y N 1.523 121.853 120.300 0.049 0.000 2.425 3 Y HA 0.119 4.669 4.550 0.000 0.000 0.347 3 Y C 1.145 177.053 175.900 0.013 0.000 0.976 3 Y CA -1.039 57.076 58.100 0.023 0.000 1.190 3 Y CB 0.487 38.946 38.460 -0.001 0.000 1.136 3 Y HN 0.100 nan 8.280 nan 0.000 0.517 4 E N 2.808 123.112 120.200 0.173 0.000 2.425 4 E HA 0.075 4.425 4.350 -0.000 0.000 0.258 4 E C -0.444 176.193 176.600 0.062 0.000 1.151 4 E CA 0.157 56.607 56.400 0.083 0.000 0.958 4 E CB 0.730 30.459 29.700 0.048 0.000 0.968 4 E HN 0.685 nan 8.360 nan 0.000 0.451 5 E N -1.151 119.066 120.200 0.029 0.000 2.446 5 E HA 0.604 4.954 4.350 -0.000 0.000 0.276 5 E C -0.381 176.214 176.600 -0.008 0.000 0.969 5 E CA -0.677 55.729 56.400 0.011 0.000 0.800 5 E CB 2.111 31.822 29.700 0.019 0.000 1.341 5 E HN 0.613 nan 8.360 nan 0.000 0.460 6 G N 1.008 109.798 108.800 -0.017 0.000 2.661 6 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.685 6 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.685 6 G C -2.809 172.068 174.900 -0.038 0.000 1.298 6 G CA -1.311 43.775 45.100 -0.023 0.000 0.855 6 G HN 0.366 nan 8.290 nan 0.000 0.560 7 P HA 0.307 nan 4.420 nan 0.000 0.259 7 P C 1.139 178.399 177.300 -0.067 0.000 1.163 7 P CA 2.489 65.561 63.100 -0.047 0.000 0.760 7 P CB 0.330 32.009 31.700 -0.035 0.000 0.762 8 G N 2.895 111.636 108.800 -0.099 0.000 2.155 8 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 8 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 8 G C 0.705 175.509 174.900 -0.161 0.000 0.983 8 G CA 0.458 45.470 45.100 -0.146 0.000 0.676 8 G HN 0.584 nan 8.290 nan 0.000 0.528 9 K N -0.214 120.110 120.400 -0.126 0.000 2.438 9 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 9 K C 1.231 177.765 176.600 -0.110 0.000 1.081 9 K CA 0.373 56.597 56.287 -0.105 0.000 1.053 9 K CB 0.287 32.755 32.500 -0.053 0.000 0.908 9 K HN 0.373 nan 8.250 nan 0.000 0.556 10 N N 1.860 120.483 118.700 -0.129 0.000 2.279 10 N HA 0.070 4.810 4.740 -0.000 0.000 0.226 10 N C -0.031 175.387 175.510 -0.154 0.000 1.126 10 N CA -0.261 52.718 53.050 -0.119 0.000 0.846 10 N CB -0.148 38.288 38.487 -0.085 0.000 1.050 10 N HN 0.244 nan 8.380 nan 0.000 0.502 11 I N -3.848 116.577 120.570 -0.243 0.000 2.730 11 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 11 I C -1.997 173.933 176.117 -0.312 0.000 1.089 11 I CA -2.182 58.923 61.300 -0.325 0.000 1.041 11 I CB 2.389 39.972 38.000 -0.695 0.000 1.235 11 I HN -0.350 nan 8.210 nan 0.000 0.423 12 P HA 0.061 nan 4.420 nan 0.000 0.242 12 P C -0.375 176.962 177.300 0.061 0.000 1.197 12 P CA 0.670 63.762 63.100 -0.013 0.000 0.765 12 P CB -0.329 31.401 31.700 0.050 0.000 0.936 13 F N -1.758 118.137 119.950 -0.091 0.000 2.563 13 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 13 F C 0.112 175.874 175.800 -0.064 0.000 1.076 13 F CA -2.133 55.814 58.000 -0.089 0.000 0.921 13 F CB 0.637 39.555 39.000 -0.137 0.000 1.209 13 F HN -0.349 nan 8.300 nan 0.000 0.462 14 S N 1.132 116.862 115.700 0.050 0.000 2.531 14 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 14 S C 0.018 174.627 174.600 0.015 0.000 1.305 14 S CA -0.311 57.877 58.200 -0.020 0.000 1.058 14 S CB 0.963 64.174 63.200 0.018 0.000 0.899 14 S HN 0.808 nan 8.310 nan 0.000 0.493 15 V N 5.429 125.303 119.914 -0.067 0.000 3.176 15 V HA 0.257 4.377 4.120 -0.000 0.000 0.332 15 V C 1.418 177.497 176.094 -0.026 0.000 1.414 15 V CA -0.112 62.172 62.300 -0.026 0.000 1.133 15 V CB 0.051 31.821 31.823 -0.089 0.000 1.088 15 V HN 0.869 nan 8.190 nan 0.000 0.473 16 E N 1.170 121.360 120.200 -0.017 0.000 2.106 16 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 16 E C 0.936 177.538 176.600 0.003 0.000 0.984 16 E CA 0.702 57.097 56.400 -0.008 0.000 0.806 16 E CB 0.039 29.739 29.700 -0.000 0.000 0.750 16 E HN 0.571 nan 8.360 nan 0.000 0.458 17 N N 0.651 119.360 118.700 0.015 0.000 2.479 17 N HA 0.009 4.749 4.740 -0.000 0.000 0.261 17 N C 0.701 176.189 175.510 -0.036 0.000 0.979 17 N CA -0.102 52.966 53.050 0.030 0.000 0.930 17 N CB 1.293 39.831 38.487 0.084 0.000 1.172 17 N HN -0.083 nan 8.380 nan 0.000 0.499 18 K N 2.629 122.929 120.400 -0.166 0.000 2.160 18 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 18 K C 0.615 176.888 176.600 -0.547 0.000 1.047 18 K CA 1.329 57.359 56.287 -0.429 0.000 0.930 18 K CB -0.115 31.991 32.500 -0.656 0.000 0.720 18 K HN 0.513 nan 8.250 nan 0.000 0.450 19 W N 1.044 122.362 121.300 0.030 0.000 2.523 19 W HA 0.209 4.869 4.660 -0.000 0.000 0.278 19 W C 2.564 179.101 176.519 0.031 0.000 1.236 19 W CA 0.157 57.519 57.345 0.028 0.000 1.306 19 W CB 0.015 29.488 29.460 0.021 0.000 1.101 19 W HN 0.023 nan 8.180 nan 0.000 0.577 20 R N 0.855 121.468 120.500 0.188 0.000 2.115 20 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 20 R C 2.025 178.376 176.300 0.086 0.000 1.111 20 R CA 1.247 57.424 56.100 0.127 0.000 0.976 20 R CB -0.475 29.884 30.300 0.098 0.000 0.870 20 R HN 0.228 nan 8.270 nan 0.000 0.445 21 L N 0.710 121.965 121.223 0.053 0.000 2.027 21 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 21 L C 2.073 178.957 176.870 0.023 0.000 1.074 21 L CA 1.454 56.316 54.840 0.037 0.000 0.745 21 L CB -0.420 41.654 42.059 0.026 0.000 0.898 21 L HN 0.254 nan 8.230 nan 0.000 0.433 22 L N -0.671 120.561 121.223 0.015 0.000 2.081 22 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 22 L C 2.448 179.373 176.870 0.091 0.000 1.080 22 L CA 1.686 56.556 54.840 0.051 0.000 0.754 22 L CB -0.524 41.600 42.059 0.108 0.000 0.893 22 L HN 0.503 nan 8.230 nan 0.000 0.433 23 A N -0.557 122.323 122.820 0.101 0.000 1.854 23 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 23 A C 2.181 179.802 177.584 0.060 0.000 1.192 23 A CA 1.406 53.496 52.037 0.088 0.000 0.611 23 A CB -0.436 18.618 19.000 0.090 0.000 0.832 23 A HN 0.376 nan 8.150 nan 0.000 0.442 24 M N -0.916 118.707 119.600 0.037 0.000 2.080 24 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 24 M C 2.444 178.723 176.300 -0.035 0.000 1.068 24 M CA 1.861 57.158 55.300 -0.005 0.000 1.109 24 M CB -0.484 32.095 32.600 -0.034 0.000 1.342 24 M HN 0.432 nan 8.290 nan 0.000 0.405 25 M N -1.227 118.354 119.600 -0.033 0.000 2.117 25 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 25 M C 2.174 178.582 176.300 0.180 0.000 1.065 25 M CA 1.624 56.933 55.300 0.016 0.000 1.114 25 M CB -0.802 31.864 32.600 0.111 0.000 1.361 25 M HN 0.269 nan 8.290 nan 0.000 0.408 26 T N 1.015 115.658 114.554 0.148 0.000 2.746 26 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 26 T C 1.689 176.468 174.700 0.131 0.000 1.039 26 T CA 1.152 63.345 62.100 0.155 0.000 1.142 26 T CB -0.069 68.865 68.868 0.111 0.000 0.866 26 T HN 0.101 nan 8.240 nan 0.000 0.444 27 L N 0.102 121.381 121.223 0.093 0.000 2.056 27 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 27 L C 1.871 178.778 176.870 0.062 0.000 1.078 27 L CA 1.407 56.289 54.840 0.069 0.000 0.749 27 L CB -0.896 41.194 42.059 0.051 0.000 0.901 27 L HN 0.263 nan 8.230 nan 0.000 0.433 28 F N -0.256 119.610 119.950 -0.140 0.000 2.014 28 F HA -0.281 4.246 4.527 -0.000 0.000 0.295 28 F C 2.257 177.924 175.800 -0.221 0.000 1.145 28 F CA 1.724 59.558 58.000 -0.276 0.000 1.178 28 F CB -0.539 38.141 39.000 -0.533 0.000 0.972 28 F HN 0.005 nan 8.300 nan 0.000 0.476 29 F N 0.793 120.798 119.950 0.091 0.000 2.293 29 F HA 0.038 4.565 4.527 0.000 0.000 0.300 29 F C 2.590 178.394 175.800 0.006 0.000 1.086 29 F CA 0.989 58.980 58.000 -0.015 0.000 1.375 29 F CB -1.571 37.474 39.000 0.076 0.000 1.045 29 F HN 0.115 nan 8.300 nan 0.000 0.516 30 G N 0.094 109.011 108.800 0.195 0.000 2.480 30 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 30 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 30 G C 1.842 176.834 174.900 0.153 0.000 1.200 30 G CA 1.333 46.532 45.100 0.165 0.000 0.782 30 G HN 0.434 nan 8.290 nan 0.000 0.554 31 S N 0.819 116.551 115.700 0.054 0.000 2.400 31 S HA 0.013 4.483 4.470 -0.000 0.000 0.232 31 S C 2.432 177.048 174.600 0.026 0.000 1.025 31 S CA 1.608 59.820 58.200 0.019 0.000 0.993 31 S CB -0.858 62.308 63.200 -0.056 0.000 0.808 31 S HN 0.514 nan 8.310 nan 0.000 0.478 32 G N 0.859 109.648 108.800 -0.018 0.000 2.433 32 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 32 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 32 G C 1.186 176.171 174.900 0.143 0.000 1.186 32 G CA 0.800 45.897 45.100 -0.004 0.000 0.779 32 G HN 0.515 nan 8.290 nan 0.000 0.543 33 F N 2.328 122.330 119.950 0.087 0.000 2.216 33 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 33 F C 2.733 178.709 175.800 0.295 0.000 1.085 33 F CA 1.233 59.334 58.000 0.167 0.000 1.326 33 F CB -0.030 39.073 39.000 0.171 0.000 1.027 33 F HN 0.223 nan 8.300 nan 0.000 0.497 34 A N 0.011 123.056 122.820 0.376 0.000 1.930 34 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 34 A C 2.409 180.247 177.584 0.423 0.000 1.176 34 A CA 1.133 53.435 52.037 0.442 0.000 0.632 34 A CB -1.413 17.841 19.000 0.423 0.000 0.819 34 A HN 0.429 nan 8.150 nan 0.000 0.445 35 A N 0.851 123.806 122.820 0.224 0.000 1.896 35 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 35 A C 0.281 177.925 177.584 0.101 0.000 1.206 35 A CA 2.306 54.432 52.037 0.150 0.000 0.647 35 A CB -1.918 17.106 19.000 0.039 0.000 0.828 35 A HN 0.447 nan 8.150 nan 0.000 0.455 36 P HA -0.138 nan 4.420 nan 0.000 0.215 36 P C 1.068 178.227 177.300 -0.235 0.000 1.153 36 P CA 1.196 64.174 63.100 -0.203 0.000 0.853 36 P CB -0.199 31.265 31.700 -0.395 0.000 0.788 37 F N -1.927 117.953 119.950 -0.117 0.000 2.095 37 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 37 F C 2.070 177.730 175.800 -0.232 0.000 1.104 37 F CA 1.424 59.300 58.000 -0.206 0.000 1.232 37 F CB -1.500 37.322 39.000 -0.296 0.000 0.987 37 F HN -0.155 nan 8.300 nan 0.000 0.475 38 F N -0.234 119.803 119.950 0.146 0.000 2.365 38 F HA -0.114 4.413 4.527 0.000 0.000 0.300 38 F C 2.230 178.070 175.800 0.067 0.000 1.090 38 F CA 0.802 58.857 58.000 0.091 0.000 1.408 38 F CB -0.758 38.280 39.000 0.064 0.000 1.060 38 F HN -0.051 nan 8.300 nan 0.000 0.534 39 I N -1.090 119.572 120.570 0.153 0.000 2.233 39 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 39 I C 2.232 178.414 176.117 0.108 0.000 1.093 39 I CA 0.765 62.131 61.300 0.110 0.000 1.380 39 I CB -0.487 37.533 38.000 0.034 0.000 1.067 39 I HN -0.116 nan 8.210 nan 0.000 0.413 40 V N 0.848 120.774 119.914 0.019 0.000 2.343 40 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 40 V C 2.616 178.715 176.094 0.009 0.000 1.051 40 V CA 1.834 64.127 62.300 -0.013 0.000 1.036 40 V CB -0.786 30.994 31.823 -0.072 0.000 0.654 40 V HN 0.398 nan 8.190 nan 0.000 0.451 41 R N -0.502 120.006 120.500 0.014 0.000 2.083 41 R HA -0.253 4.087 4.340 -0.000 0.000 0.237 41 R C 2.434 178.776 176.300 0.071 0.000 1.137 41 R CA 2.272 58.380 56.100 0.014 0.000 0.951 41 R CB -0.460 29.828 30.300 -0.020 0.000 0.851 41 R HN 0.726 nan 8.270 nan 0.000 0.434 42 H N 0.324 119.414 119.070 0.034 0.000 2.319 42 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 42 H C 2.053 177.391 175.328 0.016 0.000 1.097 42 H CA 2.231 58.302 56.048 0.039 0.000 1.285 42 H CB -0.011 29.781 29.762 0.050 0.000 1.368 42 H HN 0.211 nan 8.280 nan 0.000 0.495 43 Q N -0.262 119.481 119.800 -0.095 0.000 2.020 43 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 43 Q C 2.532 178.454 176.000 -0.130 0.000 0.982 43 Q CA 1.238 56.945 55.803 -0.161 0.000 0.838 43 Q CB -0.460 28.251 28.738 -0.046 0.000 0.899 43 Q HN 0.407 nan 8.270 nan 0.000 0.423 44 L N 0.393 121.575 121.223 -0.069 0.000 2.129 44 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 44 L C 1.666 178.501 176.870 -0.058 0.000 1.087 44 L CA 1.301 56.109 54.840 -0.053 0.000 0.757 44 L CB -0.494 41.545 42.059 -0.032 0.000 0.896 44 L HN 0.146 nan 8.230 nan 0.000 0.434 45 L N -0.025 121.157 121.223 -0.068 0.000 2.998 45 L HA 0.132 4.472 4.340 -0.000 0.000 0.234 45 L C -0.037 176.778 176.870 -0.091 0.000 1.350 45 L CA 0.026 54.834 54.840 -0.054 0.000 1.202 45 L CB -0.542 41.509 42.059 -0.012 0.000 1.583 45 L HN 0.137 nan 8.230 nan 0.000 0.456 46 K N 0.987 121.324 120.400 -0.105 0.000 2.498 46 K HA 0.649 4.969 4.320 -0.000 0.000 0.254 46 K C -0.776 175.784 176.600 -0.067 0.000 0.933 46 K CA -0.840 55.382 56.287 -0.107 0.000 0.806 46 K CB 3.175 35.566 32.500 -0.182 0.000 1.301 46 K HN -0.100 nan 8.250 nan 0.000 0.432 47 K N 0.000 120.371 120.400 -0.049 0.000 0.000 47 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 47 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 47 K CB 0.000 32.484 32.500 -0.026 0.000 0.000 47 K HN 0.000 nan 8.250 nan 0.000 0.000