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 1baz_1_B DATA FIRST_RESID 6 DATA SEQUENCE KMPQVNLRWP REVLDLVRKV AEENGRSVNS EIYQRVMESF K 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 0.000 176.603 176.600 0.004 0.000 0.988 6 K CA 0.000 56.288 56.287 0.002 0.000 0.838 6 K CB 0.000 32.502 32.500 0.004 0.000 1.064 7 M N 3.080 122.680 119.600 -0.000 0.000 2.854 7 M HA 0.286 4.766 4.480 0.000 0.000 0.203 7 M C -2.346 173.954 176.300 0.001 0.000 1.069 7 M CA -1.296 54.004 55.300 -0.001 0.000 0.803 7 M CB 0.170 32.763 32.600 -0.012 0.000 1.380 7 M HN 0.216 nan 8.290 nan 0.000 0.494 8 P HA 0.219 nan 4.420 nan 0.000 0.272 8 P C -0.697 176.606 177.300 0.005 0.000 1.223 8 P CA -0.222 62.882 63.100 0.006 0.000 0.784 8 P CB 1.234 32.940 31.700 0.011 0.000 0.923 9 Q N 0.248 120.047 119.800 -0.001 0.000 2.259 9 Q HA 0.496 4.836 4.340 0.000 0.000 0.246 9 Q C -1.242 174.755 176.000 -0.005 0.000 0.920 9 Q CA -0.657 55.142 55.803 -0.007 0.000 0.895 9 Q CB 1.179 29.910 28.738 -0.013 0.000 1.220 9 Q HN 0.339 nan 8.270 nan 0.000 0.439 10 V N 4.230 124.136 119.914 -0.013 0.000 2.808 10 V HA 0.454 4.574 4.120 0.000 0.000 0.308 10 V C -1.591 174.476 176.094 -0.045 0.000 1.099 10 V CA -0.739 61.552 62.300 -0.014 0.000 0.920 10 V CB 2.336 34.162 31.823 0.005 0.000 1.014 10 V HN 0.917 nan 8.190 nan 0.000 0.425 11 N N 5.901 124.572 118.700 -0.047 0.000 2.408 11 N HA 0.583 5.323 4.740 0.000 0.000 0.280 11 N C -1.150 174.298 175.510 -0.103 0.000 1.002 11 N CA -0.255 52.748 53.050 -0.079 0.000 0.907 11 N CB 2.053 40.508 38.487 -0.052 0.000 1.161 11 N HN 0.551 nan 8.380 nan 0.000 0.488 12 L N 1.612 122.705 121.223 -0.216 0.000 2.331 12 L HA 0.561 4.901 4.340 0.000 0.000 0.275 12 L C 0.471 177.179 176.870 -0.270 0.000 1.022 12 L CA -0.747 53.903 54.840 -0.317 0.000 0.812 12 L CB 1.927 43.491 42.059 -0.825 0.000 1.257 12 L HN 0.253 nan 8.230 nan 0.000 0.435 13 R N 1.681 122.139 120.500 -0.071 0.000 2.422 13 R HA 0.420 4.760 4.340 0.000 0.000 0.307 13 R C -1.875 174.614 176.300 0.315 0.000 1.004 13 R CA -0.446 55.684 56.100 0.050 0.000 0.882 13 R CB 1.007 31.347 30.300 0.067 0.000 1.164 13 R HN 0.444 nan 8.270 nan 0.000 0.489 14 W N 3.030 124.332 121.300 0.004 0.000 2.902 14 W HA 0.443 5.103 4.660 0.000 0.000 0.346 14 W C -2.050 174.470 176.519 0.001 0.000 1.139 14 W CA -2.683 54.663 57.345 0.002 0.000 1.139 14 W CB 0.129 29.590 29.460 0.002 0.000 1.439 14 W HN 0.435 nan 8.180 nan 0.000 0.558 15 P HA 0.058 nan 4.420 nan 0.000 0.265 15 P C 1.076 178.453 177.300 0.128 0.000 1.193 15 P CA 0.044 63.213 63.100 0.114 0.000 0.765 15 P CB 0.821 32.547 31.700 0.044 0.000 0.823 16 R N 3.300 123.853 120.500 0.089 0.000 2.113 16 R HA -0.241 4.099 4.340 0.000 0.000 0.244 16 R C 1.822 178.165 176.300 0.071 0.000 1.142 16 R CA 2.210 58.355 56.100 0.075 0.000 0.953 16 R CB -0.687 29.642 30.300 0.048 0.000 0.860 16 R HN 0.571 nan 8.270 nan 0.000 0.438 17 E N -0.984 119.248 120.200 0.053 0.000 2.153 17 E HA -0.139 4.211 4.350 0.000 0.000 0.194 17 E C 1.620 178.250 176.600 0.050 0.000 0.988 17 E CA 1.416 57.840 56.400 0.040 0.000 0.811 17 E CB 0.159 29.872 29.700 0.021 0.000 0.746 17 E HN 0.269 nan 8.360 nan 0.000 0.466 18 V N 0.720 120.674 119.914 0.067 0.000 2.535 18 V HA -0.173 3.947 4.120 0.000 0.000 0.246 18 V C 2.191 178.392 176.094 0.178 0.000 1.045 18 V CA 1.002 63.348 62.300 0.077 0.000 1.058 18 V CB -0.290 31.532 31.823 -0.002 0.000 0.689 18 V HN 0.305 nan 8.190 nan 0.000 0.461 19 L N 0.623 121.983 121.223 0.228 0.000 2.017 19 L HA -0.141 4.199 4.340 0.000 0.000 0.208 19 L C 2.033 178.978 176.870 0.125 0.000 1.073 19 L CA 2.067 57.039 54.840 0.220 0.000 0.745 19 L CB -0.949 41.202 42.059 0.154 0.000 0.894 19 L HN 0.265 nan 8.230 nan 0.000 0.432 20 D N -0.674 119.779 120.400 0.089 0.000 2.178 20 D HA -0.170 4.470 4.640 0.000 0.000 0.201 20 D C 2.154 178.488 176.300 0.057 0.000 0.980 20 D CA 1.152 55.188 54.000 0.059 0.000 0.842 20 D CB -0.125 40.702 40.800 0.044 0.000 0.948 20 D HN 0.293 nan 8.370 nan 0.000 0.472 21 L N 0.425 121.687 121.223 0.065 0.000 2.093 21 L HA -0.093 4.247 4.340 0.000 0.000 0.208 21 L C 2.138 179.047 176.870 0.066 0.000 1.085 21 L CA 1.210 56.081 54.840 0.053 0.000 0.755 21 L CB -0.483 41.601 42.059 0.042 0.000 0.904 21 L HN -0.132 nan 8.230 nan 0.000 0.435 22 V N -0.150 119.825 119.914 0.102 0.000 2.343 22 V HA -0.265 3.855 4.120 0.000 0.000 0.247 22 V C 2.696 178.836 176.094 0.076 0.000 1.051 22 V CA 1.941 64.309 62.300 0.114 0.000 1.036 22 V CB -0.664 31.273 31.823 0.190 0.000 0.654 22 V HN 0.437 nan 8.190 nan 0.000 0.451 23 R N 0.250 120.787 120.500 0.062 0.000 2.073 23 R HA -0.179 4.161 4.340 0.000 0.000 0.234 23 R C 2.416 178.737 176.300 0.034 0.000 1.134 23 R CA 1.765 57.889 56.100 0.040 0.000 0.952 23 R CB -0.426 29.892 30.300 0.031 0.000 0.850 23 R HN 0.502 nan 8.270 nan 0.000 0.433 24 K N 1.153 121.575 120.400 0.035 0.000 2.020 24 K HA -0.173 4.147 4.320 0.000 0.000 0.212 24 K C 2.065 178.682 176.600 0.028 0.000 1.050 24 K CA 2.129 58.433 56.287 0.028 0.000 0.929 24 K CB -0.219 32.297 32.500 0.026 0.000 0.714 24 K HN 0.209 nan 8.250 nan 0.000 0.443 25 V N -1.231 118.703 119.914 0.033 0.000 2.515 25 V HA -0.042 4.078 4.120 0.000 0.000 0.250 25 V C 2.219 178.332 176.094 0.032 0.000 1.058 25 V CA 1.670 63.989 62.300 0.032 0.000 1.064 25 V CB -0.863 30.981 31.823 0.034 0.000 0.675 25 V HN 0.375 nan 8.190 nan 0.000 0.461 26 A N 0.370 123.212 122.820 0.037 0.000 1.933 26 A HA -0.187 4.133 4.320 0.000 0.000 0.218 26 A C 2.109 179.707 177.584 0.024 0.000 1.175 26 A CA 1.911 53.968 52.037 0.033 0.000 0.628 26 A CB -0.610 18.411 19.000 0.034 0.000 0.814 26 A HN 0.678 nan 8.150 nan 0.000 0.444 27 E N -0.360 119.853 120.200 0.022 0.000 2.106 27 E HA -0.169 4.182 4.350 0.000 0.000 0.192 27 E C 2.003 178.612 176.600 0.015 0.000 0.984 27 E CA 1.221 57.630 56.400 0.016 0.000 0.806 27 E CB -0.130 29.579 29.700 0.015 0.000 0.750 27 E HN 0.723 nan 8.360 nan 0.000 0.458 28 E N 0.560 120.771 120.200 0.017 0.000 2.077 28 E HA -0.144 4.206 4.350 0.000 0.000 0.193 28 E C 1.473 178.082 176.600 0.016 0.000 0.989 28 E CA 0.810 57.219 56.400 0.016 0.000 0.800 28 E CB 0.020 29.730 29.700 0.016 0.000 0.746 28 E HN 0.164 nan 8.360 nan 0.000 0.452 29 N N -0.322 118.390 118.700 0.019 0.000 2.461 29 N HA -0.005 4.735 4.740 0.000 0.000 0.188 29 N C 0.659 176.179 175.510 0.018 0.000 1.134 29 N CA 0.921 53.983 53.050 0.020 0.000 0.878 29 N CB 0.803 39.305 38.487 0.026 0.000 0.972 29 N HN 0.250 nan 8.380 nan 0.000 0.456 30 G N 1.539 110.348 108.800 0.015 0.000 2.221 30 G HA2 -0.326 3.634 3.960 0.000 0.000 0.265 30 G HA3 -0.326 3.634 3.960 0.000 0.000 0.265 30 G C 0.074 174.981 174.900 0.011 0.000 1.041 30 G CA 0.729 45.836 45.100 0.012 0.000 0.807 30 G HN 0.598 nan 8.290 nan 0.000 0.502 31 R N -1.771 118.738 120.500 0.015 0.000 2.885 31 R HA 0.808 5.148 4.340 0.000 0.000 0.260 31 R C 0.500 176.807 176.300 0.012 0.000 1.107 31 R CA -0.263 55.845 56.100 0.013 0.000 0.978 31 R CB 0.513 30.824 30.300 0.019 0.000 1.227 31 R HN 0.611 nan 8.270 nan 0.000 0.473 32 S N -0.340 115.365 115.700 0.007 0.000 2.593 32 S HA 0.091 4.561 4.470 0.000 0.000 0.269 32 S C 1.209 175.817 174.600 0.014 0.000 1.334 32 S CA -0.793 57.409 58.200 0.004 0.000 1.015 32 S CB 1.404 64.600 63.200 -0.007 0.000 0.912 32 S HN 0.414 nan 8.310 nan 0.000 0.541 33 V N 1.877 121.796 119.914 0.009 0.000 2.515 33 V HA -0.148 3.972 4.120 0.000 0.000 0.250 33 V C 2.658 178.765 176.094 0.021 0.000 1.058 33 V CA 2.245 64.554 62.300 0.015 0.000 1.064 33 V CB -1.423 30.397 31.823 -0.006 0.000 0.675 33 V HN 0.961 nan 8.190 nan 0.000 0.461 34 N N 0.192 118.896 118.700 0.007 0.000 2.069 34 N HA -0.165 4.575 4.740 0.000 0.000 0.191 34 N C 1.968 177.515 175.510 0.063 0.000 1.031 34 N CA 2.028 55.090 53.050 0.019 0.000 0.852 34 N CB -0.184 38.297 38.487 -0.010 0.000 1.018 34 N HN 0.369 nan 8.380 nan 0.000 0.423 35 S N -0.292 115.434 115.700 0.042 0.000 2.387 35 S HA -0.093 4.377 4.470 0.000 0.000 0.226 35 S C 1.677 176.353 174.600 0.128 0.000 1.026 35 S CA 0.856 59.096 58.200 0.067 0.000 0.972 35 S CB -0.353 62.861 63.200 0.024 0.000 0.814 35 S HN 0.410 nan 8.310 nan 0.000 0.477 36 E N 1.759 122.015 120.200 0.094 0.000 2.058 36 E HA -0.089 4.261 4.350 0.000 0.000 0.194 36 E C 1.771 178.445 176.600 0.124 0.000 0.997 36 E CA 1.278 57.736 56.400 0.096 0.000 0.801 36 E CB -0.397 29.348 29.700 0.075 0.000 0.746 36 E HN 0.513 nan 8.360 nan 0.000 0.450 37 I N -0.252 120.400 120.570 0.136 0.000 2.315 37 I HA -0.245 3.925 4.170 0.000 0.000 0.248 37 I C 2.090 178.309 176.117 0.171 0.000 1.117 37 I CA 1.163 62.559 61.300 0.160 0.000 1.404 37 I CB -0.361 37.731 38.000 0.153 0.000 1.071 37 I HN 0.219 nan 8.210 nan 0.000 0.419 38 Y N 1.732 122.071 120.300 0.064 0.000 2.145 38 Y HA -0.371 4.179 4.550 0.000 0.000 0.286 38 Y C 2.752 178.696 175.900 0.073 0.000 1.145 38 Y CA 2.181 60.321 58.100 0.067 0.000 1.148 38 Y CB -0.221 38.267 38.460 0.047 0.000 0.981 38 Y HN 0.123 nan 8.280 nan 0.000 0.507 39 Q N 0.604 120.548 119.800 0.240 0.000 2.050 39 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 39 Q C 2.292 178.324 176.000 0.053 0.000 0.980 39 Q CA 2.143 58.034 55.803 0.146 0.000 0.840 39 Q CB -0.260 28.563 28.738 0.142 0.000 0.898 39 Q HN 0.434 nan 8.270 nan 0.000 0.424 40 R N -0.989 119.544 120.500 0.055 0.000 2.081 40 R HA -0.085 4.255 4.340 0.000 0.000 0.235 40 R C 2.301 178.590 176.300 -0.018 0.000 1.131 40 R CA 1.476 57.590 56.100 0.023 0.000 0.960 40 R CB -0.393 29.930 30.300 0.039 0.000 0.856 40 R HN 0.164 nan 8.270 nan 0.000 0.436 41 V N 0.860 120.761 119.914 -0.022 0.000 2.358 41 V HA -0.243 3.877 4.120 0.000 0.000 0.246 41 V C 2.314 178.396 176.094 -0.020 0.000 1.047 41 V CA 1.446 63.712 62.300 -0.056 0.000 1.035 41 V CB -0.313 31.505 31.823 -0.008 0.000 0.658 41 V HN 0.299 nan 8.190 nan 0.000 0.452 42 M N -0.506 119.063 119.600 -0.052 0.000 2.213 42 M HA -0.151 4.329 4.480 0.000 0.000 0.263 42 M C 2.100 178.455 176.300 0.092 0.000 1.062 42 M CA 1.520 56.839 55.300 0.031 0.000 1.105 42 M CB -1.159 31.357 32.600 -0.140 0.000 1.385 42 M HN 0.424 nan 8.290 nan 0.000 0.417 43 E N 0.318 120.534 120.200 0.026 0.000 2.106 43 E HA -0.134 4.216 4.350 0.000 0.000 0.192 43 E C 2.022 178.617 176.600 -0.009 0.000 0.984 43 E CA 1.587 57.999 56.400 0.020 0.000 0.806 43 E CB -0.054 29.649 29.700 0.004 0.000 0.750 43 E HN 0.568 nan 8.360 nan 0.000 0.458 44 S N 0.065 115.711 115.700 -0.089 0.000 2.420 44 S HA -0.188 4.282 4.470 0.000 0.000 0.237 44 S C 1.688 176.123 174.600 -0.274 0.000 1.023 44 S CA 0.946 59.015 58.200 -0.219 0.000 0.991 44 S CB -0.400 62.594 63.200 -0.343 0.000 0.792 44 S HN 0.173 nan 8.310 nan 0.000 0.488 45 F N 1.663 121.591 119.950 -0.037 0.000 2.270 45 F HA 0.385 4.912 4.527 0.000 0.000 0.295 45 F C 1.644 177.430 175.800 -0.023 0.000 1.087 45 F CA 0.339 58.321 58.000 -0.031 0.000 1.365 45 F CB -0.290 38.688 39.000 -0.037 0.000 1.056 45 F HN 0.161 nan 8.300 nan 0.000 0.506 46 K N 0.000 120.492 120.400 0.153 0.000 0.000 46 K HA 0.000 4.320 4.320 0.000 0.000 0.000 46 K CA 0.000 56.337 56.287 0.083 0.000 0.000 46 K CB 0.000 32.537 32.500 0.062 0.000 0.000 46 K HN 0.000 nan 8.250 nan 0.000 0.000