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 1myk_1_A DATA FIRST_RESID 6 DATA SEQUENCE KMLQFNLRWP REVLDLVRKV AEENGRSVNS EIYQRVMESF KKEGRIG 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.625 176.600 0.041 0.000 0.988 6 K CA 0.000 56.304 56.287 0.028 0.000 0.838 6 K CB 0.000 32.515 32.500 0.025 0.000 1.064 7 M N 2.573 122.195 119.600 0.037 0.000 2.146 7 M HA 0.446 4.926 4.480 -0.000 0.000 0.352 7 M C -0.712 175.630 176.300 0.071 0.000 1.343 7 M CA -1.499 53.833 55.300 0.053 0.000 1.115 7 M CB -0.036 32.580 32.600 0.027 0.000 1.657 7 M HN 0.555 nan 8.290 nan 0.000 0.471 8 L N 3.691 124.985 121.223 0.118 0.000 2.277 8 L HA 0.342 4.681 4.340 -0.000 0.000 0.284 8 L C 0.549 177.558 176.870 0.233 0.000 1.028 8 L CA 0.079 55.006 54.840 0.145 0.000 0.835 8 L CB 0.821 42.962 42.059 0.136 0.000 1.215 8 L HN 0.613 nan 8.230 nan 0.000 0.425 9 Q N 3.137 123.017 119.800 0.133 0.000 2.364 9 Q HA 0.437 4.777 4.340 -0.000 0.000 0.267 9 Q C -1.193 174.917 176.000 0.184 0.000 0.999 9 Q CA 0.218 56.063 55.803 0.070 0.000 0.886 9 Q CB 0.875 29.614 28.738 0.001 0.000 1.243 9 Q HN 0.510 nan 8.270 nan 0.000 0.415 10 F N 0.159 120.099 119.950 -0.016 0.000 2.688 10 F HA 0.470 4.997 4.527 -0.000 0.000 0.308 10 F C -1.360 174.415 175.800 -0.041 0.000 1.117 10 F CA -1.187 56.803 58.000 -0.018 0.000 0.976 10 F CB 0.991 39.990 39.000 -0.002 0.000 1.291 10 F HN 0.292 nan 8.300 nan 0.000 0.439 11 N N 2.068 120.795 118.700 0.045 0.000 2.466 11 N HA 0.655 5.395 4.740 -0.000 0.000 0.294 11 N C -1.536 173.979 175.510 0.008 0.000 1.129 11 N CA -0.423 52.583 53.050 -0.073 0.000 0.931 11 N CB 2.155 40.614 38.487 -0.046 0.000 1.193 11 N HN 0.408 nan 8.380 nan 0.000 0.500 12 L N 0.770 121.910 121.223 -0.139 0.000 2.257 12 L HA 0.559 4.899 4.340 -0.000 0.000 0.257 12 L C -0.099 176.670 176.870 -0.169 0.000 1.033 12 L CA -0.634 54.110 54.840 -0.159 0.000 0.835 12 L CB 1.231 42.999 42.059 -0.486 0.000 1.398 12 L HN 0.551 nan 8.230 nan 0.000 0.429 13 R N 0.388 120.839 120.500 -0.081 0.000 2.772 13 R HA 0.382 4.722 4.340 -0.000 0.000 0.288 13 R C -2.073 174.389 176.300 0.271 0.000 1.365 13 R CA -0.384 55.735 56.100 0.032 0.000 1.023 13 R CB 0.809 31.147 30.300 0.064 0.000 1.261 13 R HN 0.438 nan 8.270 nan 0.000 0.422 14 W N 2.854 124.160 121.300 0.009 0.000 2.894 14 W HA 0.513 5.173 4.660 0.000 0.000 0.345 14 W C -1.995 174.526 176.519 0.004 0.000 1.152 14 W CA -2.348 55.002 57.345 0.008 0.000 1.089 14 W CB -0.020 29.444 29.460 0.007 0.000 1.454 14 W HN 0.332 nan 8.180 nan 0.000 0.589 15 P HA 0.235 nan 4.420 nan 0.000 0.276 15 P C 0.833 178.211 177.300 0.130 0.000 1.243 15 P CA 0.009 63.183 63.100 0.123 0.000 0.768 15 P CB 1.239 32.975 31.700 0.059 0.000 0.856 16 R N 1.910 122.465 120.500 0.092 0.000 2.159 16 R HA -0.255 4.085 4.340 -0.000 0.000 0.249 16 R C 1.819 178.163 176.300 0.073 0.000 1.136 16 R CA 2.357 58.502 56.100 0.075 0.000 0.951 16 R CB -0.362 29.965 30.300 0.046 0.000 0.876 16 R HN 0.561 nan 8.270 nan 0.000 0.440 17 E N -0.207 120.026 120.200 0.055 0.000 2.114 17 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 17 E C 1.957 178.588 176.600 0.051 0.000 1.008 17 E CA 1.595 58.020 56.400 0.041 0.000 0.810 17 E CB -0.308 29.406 29.700 0.024 0.000 0.739 17 E HN 0.158 nan 8.360 nan 0.000 0.456 18 V N 0.617 120.574 119.914 0.071 0.000 2.453 18 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 18 V C 2.126 178.318 176.094 0.163 0.000 1.048 18 V CA 0.970 63.319 62.300 0.083 0.000 1.049 18 V CB -0.339 31.503 31.823 0.032 0.000 0.672 18 V HN 0.278 nan 8.190 nan 0.000 0.457 19 L N 0.095 121.435 121.223 0.195 0.000 2.042 19 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 19 L C 2.297 179.225 176.870 0.096 0.000 1.076 19 L CA 2.136 57.077 54.840 0.168 0.000 0.749 19 L CB -1.272 40.853 42.059 0.111 0.000 0.893 19 L HN 0.386 nan 8.230 nan 0.000 0.432 20 D N -0.631 119.812 120.400 0.071 0.000 2.084 20 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 20 D C 2.131 178.459 176.300 0.046 0.000 0.985 20 D CA 0.789 54.816 54.000 0.046 0.000 0.826 20 D CB -0.198 40.623 40.800 0.034 0.000 0.978 20 D HN 0.155 nan 8.370 nan 0.000 0.456 21 L N 0.658 121.911 121.223 0.050 0.000 2.081 21 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 21 L C 2.088 178.988 176.870 0.051 0.000 1.080 21 L CA 1.351 56.215 54.840 0.041 0.000 0.754 21 L CB -0.331 41.748 42.059 0.033 0.000 0.893 21 L HN -0.108 nan 8.230 nan 0.000 0.433 22 V N -0.398 119.563 119.914 0.078 0.000 2.453 22 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 22 V C 2.661 178.788 176.094 0.055 0.000 1.048 22 V CA 1.734 64.086 62.300 0.087 0.000 1.049 22 V CB -0.602 31.312 31.823 0.150 0.000 0.672 22 V HN 0.448 nan 8.190 nan 0.000 0.457 23 R N 0.406 120.932 120.500 0.043 0.000 2.115 23 R HA -0.192 4.148 4.340 -0.000 0.000 0.230 23 R C 2.326 178.638 176.300 0.020 0.000 1.111 23 R CA 1.578 57.692 56.100 0.024 0.000 0.976 23 R CB -0.277 30.032 30.300 0.016 0.000 0.870 23 R HN 0.445 nan 8.270 nan 0.000 0.445 24 K N 0.930 121.344 120.400 0.023 0.000 2.031 24 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 24 K C 1.804 178.416 176.600 0.019 0.000 1.049 24 K CA 1.319 57.617 56.287 0.018 0.000 0.939 24 K CB -0.197 32.314 32.500 0.018 0.000 0.717 24 K HN -0.077 nan 8.250 nan 0.000 0.438 25 V N 1.344 121.273 119.914 0.024 0.000 2.358 25 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 25 V C 2.483 178.591 176.094 0.024 0.000 1.047 25 V CA 1.810 64.124 62.300 0.024 0.000 1.035 25 V CB -0.997 30.843 31.823 0.029 0.000 0.658 25 V HN 0.518 nan 8.190 nan 0.000 0.452 26 A N -0.293 122.543 122.820 0.027 0.000 1.883 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 26 A C 2.235 179.828 177.584 0.015 0.000 1.186 26 A CA 1.798 53.849 52.037 0.023 0.000 0.624 26 A CB -0.451 18.562 19.000 0.022 0.000 0.822 26 A HN 0.500 nan 8.150 nan 0.000 0.444 27 E N 0.067 120.274 120.200 0.012 0.000 2.051 27 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 27 E C 1.956 178.561 176.600 0.008 0.000 0.991 27 E CA 1.422 57.827 56.400 0.008 0.000 0.799 27 E CB -0.453 29.251 29.700 0.006 0.000 0.748 27 E HN 0.774 nan 8.360 nan 0.000 0.449 28 E N 0.403 120.609 120.200 0.010 0.000 2.118 28 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 28 E C 1.433 178.039 176.600 0.010 0.000 0.992 28 E CA 1.003 57.409 56.400 0.010 0.000 0.804 28 E CB -0.264 29.442 29.700 0.011 0.000 0.741 28 E HN 0.297 nan 8.360 nan 0.000 0.458 29 N N -0.696 118.012 118.700 0.013 0.000 2.398 29 N HA 0.050 4.789 4.740 -0.000 0.000 0.188 29 N C 0.650 176.168 175.510 0.012 0.000 1.122 29 N CA 0.325 53.384 53.050 0.014 0.000 0.866 29 N CB 0.889 39.388 38.487 0.020 0.000 0.970 29 N HN 0.191 nan 8.380 nan 0.000 0.462 30 G N 1.049 109.854 108.800 0.009 0.000 2.179 30 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 30 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 30 G C 0.027 174.929 174.900 0.005 0.000 1.010 30 G CA 0.176 45.279 45.100 0.006 0.000 0.736 30 G HN 0.297 nan 8.290 nan 0.000 0.513 31 R N -0.151 120.354 120.500 0.008 0.000 2.828 31 R HA 0.681 5.021 4.340 -0.000 0.000 0.264 31 R C 0.768 177.069 176.300 0.002 0.000 1.022 31 R CA -0.074 56.030 56.100 0.007 0.000 1.021 31 R CB 1.181 31.492 30.300 0.019 0.000 1.163 31 R HN 0.392 nan 8.270 nan 0.000 0.494 32 S N -0.471 115.226 115.700 -0.005 0.000 2.632 32 S HA 0.090 4.560 4.470 -0.000 0.000 0.267 32 S C 1.271 175.868 174.600 -0.005 0.000 1.276 32 S CA -0.921 57.271 58.200 -0.013 0.000 0.998 32 S CB 1.341 64.525 63.200 -0.026 0.000 0.953 32 S HN 0.329 nan 8.310 nan 0.000 0.547 33 V N 1.803 121.709 119.914 -0.014 0.000 2.469 33 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 33 V C 2.755 178.843 176.094 -0.010 0.000 1.064 33 V CA 2.024 64.319 62.300 -0.009 0.000 1.066 33 V CB -1.156 30.650 31.823 -0.029 0.000 0.667 33 V HN 0.944 nan 8.190 nan 0.000 0.461 34 N N 0.766 119.448 118.700 -0.030 0.000 2.043 34 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 34 N C 1.899 177.434 175.510 0.043 0.000 1.037 34 N CA 2.119 55.154 53.050 -0.026 0.000 0.851 34 N CB -0.027 38.427 38.487 -0.055 0.000 1.027 34 N HN 0.602 nan 8.380 nan 0.000 0.422 35 S N -0.372 115.347 115.700 0.031 0.000 2.527 35 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 35 S C 1.587 176.264 174.600 0.128 0.000 0.985 35 S CA 0.268 58.514 58.200 0.078 0.000 0.921 35 S CB 0.349 63.549 63.200 0.000 0.000 0.772 35 S HN 0.274 nan 8.310 nan 0.000 0.529 36 E N 2.181 122.433 120.200 0.087 0.000 2.076 36 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 36 E C 1.661 178.325 176.600 0.107 0.000 0.979 36 E CA 0.921 57.372 56.400 0.085 0.000 0.807 36 E CB -0.472 29.265 29.700 0.062 0.000 0.761 36 E HN 0.582 nan 8.360 nan 0.000 0.454 37 I N -0.075 120.567 120.570 0.120 0.000 2.252 37 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 37 I C 2.055 178.250 176.117 0.130 0.000 1.102 37 I CA 1.124 62.510 61.300 0.142 0.000 1.385 37 I CB -0.360 37.728 38.000 0.146 0.000 1.064 37 I HN 0.194 nan 8.210 nan 0.000 0.414 38 Y N 1.738 122.066 120.300 0.047 0.000 2.097 38 Y HA -0.390 4.160 4.550 -0.000 0.000 0.282 38 Y C 2.733 178.647 175.900 0.023 0.000 1.152 38 Y CA 2.244 60.372 58.100 0.046 0.000 1.136 38 Y CB -0.349 38.141 38.460 0.050 0.000 0.975 38 Y HN 0.121 nan 8.280 nan 0.000 0.498 39 Q N 0.623 120.548 119.800 0.210 0.000 2.061 39 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 39 Q C 2.315 178.309 176.000 -0.010 0.000 0.984 39 Q CA 2.231 58.102 55.803 0.113 0.000 0.846 39 Q CB -0.289 28.523 28.738 0.123 0.000 0.902 39 Q HN 0.471 nan 8.270 nan 0.000 0.421 40 R N -1.079 119.417 120.500 -0.007 0.000 2.096 40 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 40 R C 2.272 178.492 176.300 -0.133 0.000 1.127 40 R CA 1.327 57.400 56.100 -0.044 0.000 0.968 40 R CB -0.258 30.036 30.300 -0.009 0.000 0.861 40 R HN 0.158 nan 8.270 nan 0.000 0.440 41 V N 0.682 120.475 119.914 -0.202 0.000 2.323 41 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 41 V C 2.291 178.066 176.094 -0.532 0.000 1.041 41 V CA 1.383 63.441 62.300 -0.404 0.000 1.025 41 V CB -0.258 31.338 31.823 -0.379 0.000 0.656 41 V HN 0.272 nan 8.190 nan 0.000 0.451 42 M N -0.435 118.925 119.600 -0.400 0.000 2.202 42 M HA -0.183 4.296 4.480 -0.000 0.000 0.262 42 M C 2.110 178.361 176.300 -0.082 0.000 1.063 42 M CA 1.529 56.689 55.300 -0.233 0.000 1.097 42 M CB -1.160 31.266 32.600 -0.289 0.000 1.382 42 M HN 0.480 nan 8.290 nan 0.000 0.413 43 E N 0.063 120.204 120.200 -0.098 0.000 2.072 43 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 43 E C 2.013 178.590 176.600 -0.037 0.000 0.982 43 E CA 1.563 57.940 56.400 -0.039 0.000 0.803 43 E CB 0.219 29.897 29.700 -0.036 0.000 0.755 43 E HN 0.549 nan 8.360 nan 0.000 0.453 44 S N -0.093 115.539 115.700 -0.113 0.000 2.383 44 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 44 S C 1.817 176.441 174.600 0.041 0.000 1.026 44 S CA 0.639 58.786 58.200 -0.089 0.000 0.981 44 S CB -0.487 62.601 63.200 -0.186 0.000 0.818 44 S HN 0.182 nan 8.310 nan 0.000 0.472 45 F N 1.969 121.895 119.950 -0.039 0.000 2.234 45 F HA 0.270 4.796 4.527 -0.000 0.000 0.299 45 F C 2.389 178.173 175.800 -0.026 0.000 1.087 45 F CA 0.432 58.410 58.000 -0.036 0.000 1.340 45 F CB -0.804 38.165 39.000 -0.051 0.000 1.031 45 F HN 0.164 nan 8.300 nan 0.000 0.500 46 K N 0.714 121.211 120.400 0.162 0.000 2.025 46 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 46 K C 1.924 178.562 176.600 0.064 0.000 1.049 46 K CA 1.222 57.562 56.287 0.088 0.000 0.933 46 K CB -0.262 32.273 32.500 0.058 0.000 0.714 46 K HN 0.052 nan 8.250 nan 0.000 0.438 47 K N 0.472 120.905 120.400 0.055 0.000 2.283 47 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 47 K C 1.290 177.917 176.600 0.043 0.000 1.048 47 K CA 1.048 57.358 56.287 0.038 0.000 0.948 47 K CB 0.060 32.575 32.500 0.025 0.000 0.742 47 K HN 0.285 nan 8.250 nan 0.000 0.458 48 E N -0.364 119.877 120.200 0.068 0.000 2.489 48 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 48 E C 0.805 177.427 176.600 0.038 0.000 1.057 48 E CA 0.217 56.654 56.400 0.061 0.000 0.866 48 E CB 0.424 30.185 29.700 0.102 0.000 0.916 48 E HN 0.471 nan 8.360 nan 0.000 0.500 49 G N 1.944 110.765 108.800 0.035 0.000 2.179 49 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 49 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 49 G C 1.008 175.906 174.900 -0.004 0.000 0.977 49 G CA 0.542 45.651 45.100 0.014 0.000 0.641 49 G HN 0.268 nan 8.290 nan 0.000 0.533 50 R N -0.584 119.911 120.500 -0.009 0.000 2.148 50 R HA 0.200 4.540 4.340 -0.000 0.000 0.223 50 R C 2.022 178.277 176.300 -0.075 0.000 1.088 50 R CA 1.342 57.392 56.100 -0.084 0.000 0.985 50 R CB -0.062 30.114 30.300 -0.206 0.000 0.880 50 R HN 0.479 nan 8.270 nan 0.000 0.451 51 I N -2.140 118.425 120.570 -0.008 0.000 4.433 51 I HA 0.290 4.460 4.170 -0.000 0.000 0.322 51 I C 0.893 177.020 176.117 0.017 0.000 1.284 51 I CA 0.507 61.812 61.300 0.008 0.000 1.269 51 I CB 0.736 38.770 38.000 0.057 0.000 1.219 51 I HN 0.165 nan 8.210 nan 0.000 0.436 52 G N 0.000 108.814 108.800 0.023 0.000 0.000 52 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 52 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 52 G CA 0.000 45.112 45.100 0.020 0.000 0.000 52 G HN 0.000 nan 8.290 nan 0.000 0.000