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 3a0h_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEVNQLGFIA TALFVLVPSV FLIILYVQTE SQQKSS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 E N 3.088 123.273 120.200 -0.024 0.000 1.996 2 E HA 0.525 4.875 4.350 -0.000 0.000 0.280 2 E C -0.435 176.147 176.600 -0.031 0.000 1.092 2 E CA -0.371 56.015 56.400 -0.024 0.000 0.862 2 E CB 0.869 30.558 29.700 -0.017 0.000 1.066 2 E HN 0.518 nan 8.360 nan 0.000 0.396 3 V N 1.949 121.840 119.914 -0.039 0.000 3.181 3 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 3 V C -0.016 176.052 176.094 -0.045 0.000 1.173 3 V CA -1.234 61.037 62.300 -0.049 0.000 1.052 3 V CB 1.789 33.568 31.823 -0.074 0.000 1.123 3 V HN 0.564 nan 8.190 nan 0.000 0.454 4 N N 0.560 119.230 118.700 -0.049 0.000 2.416 4 N HA 0.061 4.801 4.740 -0.000 0.000 0.246 4 N C 0.534 176.021 175.510 -0.038 0.000 1.260 4 N CA 0.458 53.485 53.050 -0.038 0.000 0.897 4 N CB 1.588 40.052 38.487 -0.039 0.000 1.110 4 N HN 0.889 nan 8.380 nan 0.000 0.439 5 Q N 1.861 121.651 119.800 -0.016 0.000 2.269 5 Q HA 0.173 4.512 4.340 -0.000 0.000 0.201 5 Q C 1.238 177.252 176.000 0.022 0.000 0.946 5 Q CA 1.137 56.941 55.803 0.002 0.000 0.877 5 Q CB 0.069 28.815 28.738 0.013 0.000 0.963 5 Q HN 0.682 nan 8.270 nan 0.000 0.472 6 L N -1.179 120.054 121.223 0.017 0.000 2.591 6 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 6 L C 1.896 178.787 176.870 0.035 0.000 1.133 6 L CA 0.310 55.175 54.840 0.040 0.000 0.880 6 L CB -0.558 41.520 42.059 0.031 0.000 1.033 6 L HN 0.213 nan 8.230 nan 0.000 0.450 7 G N 1.125 109.911 108.800 -0.024 0.000 2.624 7 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 7 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 7 G C 1.293 176.177 174.900 -0.027 0.000 1.169 7 G CA 1.152 46.201 45.100 -0.085 0.000 0.771 7 G HN 0.187 nan 8.290 nan 0.000 0.598 8 F N 0.742 120.697 119.950 0.008 0.000 2.039 8 F HA 0.066 4.593 4.527 0.000 0.000 0.294 8 F C 2.726 178.542 175.800 0.026 0.000 1.130 8 F CA 0.678 58.688 58.000 0.016 0.000 1.189 8 F CB -0.897 38.111 39.000 0.014 0.000 0.983 8 F HN 0.021 nan 8.300 nan 0.000 0.471 9 I N 0.032 120.748 120.570 0.244 0.000 2.530 9 I HA -0.246 3.924 4.170 -0.000 0.000 0.257 9 I C 2.296 178.490 176.117 0.128 0.000 1.179 9 I CA 1.219 62.605 61.300 0.144 0.000 1.440 9 I CB -1.318 36.740 38.000 0.098 0.000 1.087 9 I HN 0.105 nan 8.210 nan 0.000 0.440 10 A N -0.113 122.775 122.820 0.113 0.000 1.838 10 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 10 A C 2.376 180.033 177.584 0.123 0.000 1.273 10 A CA 1.982 54.074 52.037 0.091 0.000 0.602 10 A CB -1.371 17.649 19.000 0.034 0.000 0.934 10 A HN 0.286 nan 8.150 nan 0.000 0.461 11 T N 0.564 115.161 114.554 0.072 0.000 2.620 11 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 11 T C 2.125 176.943 174.700 0.197 0.000 1.044 11 T CA 2.423 64.570 62.100 0.080 0.000 1.161 11 T CB -0.732 68.154 68.868 0.030 0.000 0.862 11 T HN 0.652 nan 8.240 nan 0.000 0.438 12 A N 1.888 124.828 122.820 0.200 0.000 1.842 12 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 12 A C 2.237 179.919 177.584 0.163 0.000 1.206 12 A CA 1.478 53.626 52.037 0.185 0.000 0.630 12 A CB -1.088 18.018 19.000 0.177 0.000 0.839 12 A HN 0.399 nan 8.150 nan 0.000 0.447 13 L N -1.580 119.729 121.223 0.144 0.000 2.137 13 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 13 L C 2.389 179.337 176.870 0.130 0.000 1.085 13 L CA 1.940 56.847 54.840 0.112 0.000 0.760 13 L CB -1.627 40.491 42.059 0.098 0.000 0.893 13 L HN 0.568 nan 8.230 nan 0.000 0.434 14 F N -0.074 119.901 119.950 0.041 0.000 2.216 14 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 14 F C 2.160 177.983 175.800 0.039 0.000 1.085 14 F CA 1.193 59.215 58.000 0.037 0.000 1.326 14 F CB 0.044 39.065 39.000 0.034 0.000 1.027 14 F HN -0.141 nan 8.300 nan 0.000 0.497 15 V N 0.367 120.382 119.914 0.167 0.000 2.283 15 V HA -0.241 3.879 4.120 -0.000 0.000 0.239 15 V C 2.323 178.422 176.094 0.008 0.000 1.035 15 V CA 1.748 64.096 62.300 0.080 0.000 1.018 15 V CB -0.891 31.005 31.823 0.122 0.000 0.658 15 V HN 0.269 nan 8.190 nan 0.000 0.459 16 L N -0.150 121.092 121.223 0.032 0.000 2.191 16 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 16 L C 2.407 179.281 176.870 0.008 0.000 1.103 16 L CA 0.716 55.567 54.840 0.018 0.000 0.769 16 L CB -0.682 41.392 42.059 0.026 0.000 0.908 16 L HN 0.184 nan 8.230 nan 0.000 0.438 17 V N 0.477 120.386 119.914 -0.009 0.000 2.346 17 V HA -0.079 4.041 4.120 -0.000 0.000 0.244 17 V C 0.058 176.152 176.094 0.000 0.000 1.037 17 V CA 1.806 64.100 62.300 -0.011 0.000 1.029 17 V CB -1.113 30.695 31.823 -0.026 0.000 0.663 17 V HN 0.368 nan 8.190 nan 0.000 0.454 18 P HA -0.057 nan 4.420 nan 0.000 0.219 18 P C 1.972 179.310 177.300 0.063 0.000 1.154 18 P CA 1.319 64.430 63.100 0.018 0.000 0.826 18 P CB 0.132 31.756 31.700 -0.127 0.000 0.795 19 S N -0.109 115.588 115.700 -0.006 0.000 2.353 19 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 19 S C 2.090 176.703 174.600 0.022 0.000 1.035 19 S CA 1.364 59.559 58.200 -0.007 0.000 1.025 19 S CB -1.134 62.058 63.200 -0.014 0.000 0.902 19 S HN -0.121 nan 8.310 nan 0.000 0.440 20 V N 1.985 121.926 119.914 0.045 0.000 2.453 20 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 20 V C 1.987 178.161 176.094 0.134 0.000 1.068 20 V CA 2.074 64.413 62.300 0.065 0.000 1.070 20 V CB -0.890 30.966 31.823 0.056 0.000 0.664 20 V HN 0.629 nan 8.190 nan 0.000 0.461 21 F N 0.815 120.752 119.950 -0.022 0.000 2.031 21 F HA -0.170 4.357 4.527 0.000 0.000 0.295 21 F C 2.098 177.899 175.800 0.002 0.000 1.133 21 F CA 1.741 59.733 58.000 -0.013 0.000 1.188 21 F CB -0.959 38.025 39.000 -0.026 0.000 0.974 21 F HN 0.057 nan 8.300 nan 0.000 0.473 22 L N 0.260 121.318 121.223 -0.275 0.000 2.021 22 L HA -0.315 4.024 4.340 -0.000 0.000 0.215 22 L C 2.628 179.415 176.870 -0.139 0.000 1.074 22 L CA 1.351 55.969 54.840 -0.370 0.000 0.760 22 L CB -1.150 40.767 42.059 -0.237 0.000 0.889 22 L HN 0.217 nan 8.230 nan 0.000 0.433 23 I N 0.236 120.777 120.570 -0.049 0.000 2.113 23 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 23 I C 2.624 178.779 176.117 0.063 0.000 1.064 23 I CA 1.909 63.211 61.300 0.004 0.000 1.320 23 I CB -0.924 37.083 38.000 0.010 0.000 1.028 23 I HN 0.241 nan 8.210 nan 0.000 0.406 24 I N 0.458 121.069 120.570 0.068 0.000 2.069 24 I HA -0.345 3.825 4.170 -0.000 0.000 0.237 24 I C 2.590 178.750 176.117 0.072 0.000 1.053 24 I CA 1.479 62.834 61.300 0.091 0.000 1.311 24 I CB -0.477 37.610 38.000 0.145 0.000 1.030 24 I HN 0.187 nan 8.210 nan 0.000 0.398 25 L N -0.525 120.715 121.223 0.028 0.000 2.263 25 L HA -0.276 4.063 4.340 -0.000 0.000 0.216 25 L C 2.531 179.401 176.870 0.001 0.000 1.111 25 L CA 1.619 56.449 54.840 -0.017 0.000 0.773 25 L CB -0.791 41.163 42.059 -0.175 0.000 0.906 25 L HN 0.406 nan 8.230 nan 0.000 0.439 26 Y N 0.295 120.546 120.300 -0.083 0.000 2.163 26 Y HA -0.110 4.439 4.550 -0.000 0.000 0.288 26 Y C 2.358 178.236 175.900 -0.036 0.000 1.112 26 Y CA 1.235 59.297 58.100 -0.063 0.000 1.104 26 Y CB -0.179 38.242 38.460 -0.065 0.000 1.016 26 Y HN -0.205 nan 8.280 nan 0.000 0.497 27 V N 2.161 122.183 119.914 0.181 0.000 3.026 27 V HA -0.248 3.872 4.120 -0.000 0.000 0.265 27 V C 2.011 178.083 176.094 -0.037 0.000 1.121 27 V CA 1.811 64.148 62.300 0.061 0.000 1.142 27 V CB -1.152 30.760 31.823 0.149 0.000 0.730 27 V HN 0.630 nan 8.190 nan 0.000 0.503 28 Q N 0.271 120.051 119.800 -0.033 0.000 2.269 28 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 28 Q C 1.774 177.727 176.000 -0.078 0.000 0.946 28 Q CA 2.121 57.905 55.803 -0.031 0.000 0.877 28 Q CB -0.615 28.124 28.738 0.001 0.000 0.963 28 Q HN 0.470 nan 8.270 nan 0.000 0.472 29 T N -0.075 114.391 114.554 -0.147 0.000 2.983 29 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 29 T C 1.146 175.707 174.700 -0.232 0.000 1.037 29 T CA 0.817 62.813 62.100 -0.174 0.000 1.142 29 T CB -0.147 68.609 68.868 -0.187 0.000 0.876 29 T HN 0.229 nan 8.240 nan 0.000 0.455 30 E N 2.041 122.008 120.200 -0.388 0.000 2.515 30 E HA -0.026 4.324 4.350 -0.000 0.000 0.201 30 E C 1.570 178.071 176.600 -0.164 0.000 1.071 30 E CA 0.293 56.484 56.400 -0.348 0.000 0.880 30 E CB -0.228 29.151 29.700 -0.534 0.000 0.828 30 E HN 0.568 nan 8.360 nan 0.000 0.540 31 S N -1.204 114.422 115.700 -0.123 0.000 2.575 31 S HA 0.111 4.581 4.470 -0.000 0.000 0.237 31 S C 1.201 175.768 174.600 -0.054 0.000 0.975 31 S CA -0.547 57.613 58.200 -0.066 0.000 0.960 31 S CB 0.249 63.424 63.200 -0.043 0.000 0.822 31 S HN 0.025 nan 8.310 nan 0.000 0.472 32 Q N 1.237 120.997 119.800 -0.066 0.000 2.119 32 Q HA 0.028 4.367 4.340 -0.000 0.000 0.201 32 Q C 1.183 177.161 176.000 -0.037 0.000 0.972 32 Q CA 1.337 57.110 55.803 -0.049 0.000 0.847 32 Q CB -0.441 28.265 28.738 -0.055 0.000 0.903 32 Q HN 0.506 nan 8.270 nan 0.000 0.433 33 Q N 0.289 120.065 119.800 -0.040 0.000 2.444 33 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 33 Q C 0.513 176.500 176.000 -0.023 0.000 0.948 33 Q CA 0.486 56.272 55.803 -0.029 0.000 0.946 33 Q CB 0.305 29.026 28.738 -0.030 0.000 1.027 33 Q HN 0.236 nan 8.270 nan 0.000 0.513 34 K N -1.388 118.997 120.400 -0.024 0.000 3.610 34 K HA -0.160 4.160 4.320 -0.000 0.000 0.283 34 K C -0.515 176.076 176.600 -0.014 0.000 1.210 34 K CA 1.070 57.346 56.287 -0.017 0.000 1.026 34 K CB -2.041 30.452 32.500 -0.012 0.000 1.295 34 K HN 0.346 nan 8.250 nan 0.000 0.468 35 S N 0.126 115.816 115.700 -0.018 0.000 2.585 35 S HA 0.686 5.156 4.470 -0.000 0.000 0.273 35 S C 0.189 174.782 174.600 -0.011 0.000 1.339 35 S CA 0.082 58.275 58.200 -0.011 0.000 1.028 35 S CB 1.658 64.851 63.200 -0.012 0.000 0.906 35 S HN 0.692 nan 8.310 nan 0.000 0.528 36 S N 0.000 115.703 115.700 0.005 0.000 2.498 36 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 36 S CA 0.000 58.212 58.200 0.020 0.000 1.107 36 S CB 0.000 63.208 63.200 0.013 0.000 0.593 36 S HN 0.000 nan 8.310 nan 0.000 0.517