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 3a0b_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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 E N 1.063 121.253 120.200 -0.017 0.000 3.351 2 E HA 0.514 4.863 4.350 -0.000 0.000 0.220 2 E C -0.370 176.220 176.600 -0.016 0.000 1.150 2 E CA -0.517 55.874 56.400 -0.013 0.000 1.359 2 E CB 0.371 30.066 29.700 -0.010 0.000 1.365 2 E HN 0.523 nan 8.360 nan 0.000 0.434 3 V N -0.373 119.527 119.914 -0.024 0.000 3.950 3 V HA 0.203 4.322 4.120 -0.000 0.000 0.265 3 V C 0.578 176.662 176.094 -0.018 0.000 0.909 3 V CA -0.639 61.644 62.300 -0.028 0.000 0.910 3 V CB 0.355 32.149 31.823 -0.048 0.000 1.213 3 V HN 0.393 nan 8.190 nan 0.000 0.409 4 N N 0.170 118.859 118.700 -0.018 0.000 2.500 4 N HA 0.205 4.945 4.740 -0.000 0.000 0.236 4 N C 0.820 176.337 175.510 0.011 0.000 1.022 4 N CA -0.011 53.037 53.050 -0.003 0.000 0.935 4 N CB 1.186 39.670 38.487 -0.004 0.000 1.147 4 N HN 0.733 nan 8.380 nan 0.000 0.512 5 Q N 1.582 121.395 119.800 0.021 0.000 2.404 5 Q HA -0.176 4.164 4.340 -0.000 0.000 0.214 5 Q C 0.974 177.021 176.000 0.079 0.000 0.992 5 Q CA 1.408 57.238 55.803 0.045 0.000 0.899 5 Q CB -0.107 28.654 28.738 0.039 0.000 0.921 5 Q HN 0.611 nan 8.270 nan 0.000 0.453 6 L N -5.224 116.038 121.223 0.066 0.000 3.014 6 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 6 L C 1.404 178.330 176.870 0.093 0.000 1.207 6 L CA 0.395 55.287 54.840 0.087 0.000 1.017 6 L CB -0.158 41.935 42.059 0.056 0.000 1.360 6 L HN -0.087 nan 8.230 nan 0.000 0.560 7 G N -0.364 108.477 108.800 0.069 0.000 2.408 7 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 7 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 7 G C 1.148 176.125 174.900 0.129 0.000 1.150 7 G CA 0.603 45.730 45.100 0.045 0.000 0.776 7 G HN 0.262 nan 8.290 nan 0.000 0.542 8 F N 1.599 121.558 119.950 0.015 0.000 1.995 8 F HA -0.101 4.426 4.527 0.000 0.000 0.300 8 F C 2.751 178.570 175.800 0.031 0.000 1.256 8 F CA 0.866 58.880 58.000 0.023 0.000 1.191 8 F CB -1.098 37.913 39.000 0.019 0.000 0.950 8 F HN 0.059 nan 8.300 nan 0.000 0.517 9 I N 0.763 121.490 120.570 0.262 0.000 2.188 9 I HA -0.422 3.748 4.170 -0.000 0.000 0.246 9 I C 2.550 178.741 176.117 0.123 0.000 1.033 9 I CA 2.082 63.440 61.300 0.097 0.000 1.307 9 I CB -1.852 36.182 38.000 0.058 0.000 1.005 9 I HN 0.274 nan 8.210 nan 0.000 0.421 10 A N -0.406 122.492 122.820 0.129 0.000 1.859 10 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 10 A C 2.326 180.004 177.584 0.155 0.000 1.198 10 A CA 2.963 55.064 52.037 0.107 0.000 0.629 10 A CB -1.441 17.597 19.000 0.064 0.000 0.830 10 A HN 0.478 nan 8.150 nan 0.000 0.446 11 T N -0.166 114.497 114.554 0.181 0.000 2.411 11 T HA -0.013 4.337 4.350 -0.000 0.000 0.240 11 T C 2.186 177.042 174.700 0.260 0.000 1.311 11 T CA 2.492 64.730 62.100 0.230 0.000 1.306 11 T CB -0.961 68.040 68.868 0.221 0.000 0.872 11 T HN 0.914 nan 8.240 nan 0.000 0.390 12 A N 1.218 124.191 122.820 0.255 0.000 1.941 12 A HA -0.264 4.056 4.320 -0.000 0.000 0.233 12 A C 2.335 179.982 177.584 0.104 0.000 1.649 12 A CA 2.394 54.524 52.037 0.155 0.000 0.726 12 A CB -1.458 17.569 19.000 0.047 0.000 0.843 12 A HN 0.553 nan 8.150 nan 0.000 0.511 13 L N -2.642 118.647 121.223 0.110 0.000 1.976 13 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 13 L C 2.488 179.428 176.870 0.116 0.000 1.071 13 L CA 2.048 56.942 54.840 0.090 0.000 0.746 13 L CB -0.681 41.431 42.059 0.088 0.000 0.890 13 L HN 0.607 nan 8.230 nan 0.000 0.432 14 F N 0.294 120.267 119.950 0.037 0.000 2.411 14 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 14 F C 1.519 177.344 175.800 0.042 0.000 1.077 14 F CA 0.987 59.009 58.000 0.037 0.000 1.439 14 F CB -0.063 38.959 39.000 0.036 0.000 1.085 14 F HN -0.181 nan 8.300 nan 0.000 0.564 15 V N 0.253 120.103 119.914 -0.107 0.000 3.427 15 V HA 0.083 4.203 4.120 -0.000 0.000 0.305 15 V C 1.299 177.332 176.094 -0.101 0.000 1.412 15 V CA 0.376 62.569 62.300 -0.178 0.000 1.086 15 V CB 0.239 32.055 31.823 -0.012 0.000 0.964 15 V HN 0.381 nan 8.190 nan 0.000 0.439 16 L N -2.009 119.175 121.223 -0.064 0.000 2.713 16 L HA 0.177 4.517 4.340 -0.000 0.000 0.223 16 L C 2.143 179.005 176.870 -0.013 0.000 1.040 16 L CA 0.360 55.184 54.840 -0.027 0.000 0.894 16 L CB 0.082 42.138 42.059 -0.005 0.000 1.361 16 L HN 0.073 nan 8.230 nan 0.000 0.490 17 V N 1.956 121.865 119.914 -0.009 0.000 2.233 17 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 17 V C -0.182 175.927 176.094 0.026 0.000 1.050 17 V CA 2.645 64.951 62.300 0.010 0.000 1.010 17 V CB -1.483 30.349 31.823 0.015 0.000 0.637 17 V HN 0.308 nan 8.190 nan 0.000 0.444 18 P HA -0.163 nan 4.420 nan 0.000 0.213 18 P C 2.034 179.387 177.300 0.089 0.000 1.170 18 P CA 2.308 65.427 63.100 0.032 0.000 0.893 18 P CB -0.216 31.406 31.700 -0.131 0.000 0.784 19 S N -0.293 115.389 115.700 -0.030 0.000 2.392 19 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 19 S C 2.129 176.739 174.600 0.017 0.000 1.041 19 S CA 2.108 60.291 58.200 -0.028 0.000 1.100 19 S CB -1.460 61.706 63.200 -0.058 0.000 1.029 19 S HN -0.018 nan 8.310 nan 0.000 0.424 20 V N 1.569 121.502 119.914 0.032 0.000 2.527 20 V HA -0.161 3.958 4.120 -0.000 0.000 0.255 20 V C 1.979 178.137 176.094 0.107 0.000 1.081 20 V CA 2.519 64.850 62.300 0.052 0.000 1.092 20 V CB -1.019 30.834 31.823 0.050 0.000 0.673 20 V HN 0.705 nan 8.190 nan 0.000 0.470 21 F N 0.717 120.657 119.950 -0.016 0.000 2.126 21 F HA -0.182 4.344 4.527 -0.000 0.000 0.299 21 F C 1.812 177.619 175.800 0.011 0.000 1.096 21 F CA 2.247 60.244 58.000 -0.005 0.000 1.255 21 F CB -0.595 38.397 39.000 -0.013 0.000 0.997 21 F HN 0.227 nan 8.300 nan 0.000 0.479 22 L N 0.113 121.144 121.223 -0.322 0.000 2.027 22 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 22 L C 2.522 179.304 176.870 -0.146 0.000 1.074 22 L CA 1.212 55.805 54.840 -0.411 0.000 0.745 22 L CB -0.962 40.947 42.059 -0.250 0.000 0.898 22 L HN 0.087 nan 8.230 nan 0.000 0.433 23 I N 0.161 120.705 120.570 -0.044 0.000 2.800 23 I HA -0.265 3.905 4.170 -0.000 0.000 0.266 23 I C 2.166 178.316 176.117 0.056 0.000 1.249 23 I CA 1.410 62.741 61.300 0.051 0.000 1.458 23 I CB -0.269 37.752 38.000 0.034 0.000 1.093 23 I HN 0.299 nan 8.210 nan 0.000 0.466 24 I N -0.119 120.453 120.570 0.004 0.000 2.499 24 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 24 I C 2.325 178.423 176.117 -0.032 0.000 1.085 24 I CA 0.715 62.022 61.300 0.012 0.000 1.422 24 I CB -0.184 37.863 38.000 0.079 0.000 1.165 24 I HN 0.050 nan 8.210 nan 0.000 0.440 25 L N -0.093 121.067 121.223 -0.104 0.000 2.141 25 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 25 L C 2.725 179.544 176.870 -0.085 0.000 1.094 25 L CA 1.505 56.279 54.840 -0.110 0.000 0.763 25 L CB -0.564 41.358 42.059 -0.229 0.000 0.908 25 L HN 0.333 nan 8.230 nan 0.000 0.437 26 Y N 0.381 120.590 120.300 -0.151 0.000 2.109 26 Y HA -0.217 4.333 4.550 -0.000 0.000 0.285 26 Y C 2.419 178.278 175.900 -0.067 0.000 1.131 26 Y CA 1.600 59.636 58.100 -0.106 0.000 1.121 26 Y CB -0.654 37.742 38.460 -0.108 0.000 0.987 26 Y HN -0.198 nan 8.280 nan 0.000 0.495 27 V N 1.794 121.493 119.914 -0.358 0.000 2.278 27 V HA -0.439 3.681 4.120 -0.000 0.000 0.251 27 V C 2.493 178.392 176.094 -0.326 0.000 1.062 27 V CA 2.697 64.769 62.300 -0.380 0.000 1.038 27 V CB -1.205 30.562 31.823 -0.093 0.000 0.646 27 V HN 0.719 nan 8.190 nan 0.000 0.447 28 Q N -0.386 119.292 119.800 -0.204 0.000 2.234 28 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 28 Q C 1.841 177.734 176.000 -0.179 0.000 0.980 28 Q CA 2.527 58.243 55.803 -0.145 0.000 0.869 28 Q CB -1.192 27.496 28.738 -0.084 0.000 0.912 28 Q HN 0.503 nan 8.270 nan 0.000 0.436 29 T N 1.004 115.401 114.554 -0.261 0.000 2.708 29 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 29 T C 1.265 175.829 174.700 -0.227 0.000 1.037 29 T CA 1.528 63.488 62.100 -0.234 0.000 1.146 29 T CB -0.230 68.489 68.868 -0.249 0.000 0.865 29 T HN 0.369 nan 8.240 nan 0.000 0.435 30 E N 1.278 121.276 120.200 -0.336 0.000 2.472 30 E HA 0.053 4.403 4.350 -0.000 0.000 0.200 30 E C 1.996 178.518 176.600 -0.129 0.000 1.046 30 E CA 0.285 56.562 56.400 -0.205 0.000 0.871 30 E CB -0.238 29.334 29.700 -0.213 0.000 0.806 30 E HN 0.361 nan 8.360 nan 0.000 0.533 31 S N 0.899 116.519 115.700 -0.133 0.000 2.575 31 S HA 0.014 4.484 4.470 -0.000 0.000 0.215 31 S C 1.436 175.996 174.600 -0.066 0.000 0.966 31 S CA -0.048 58.101 58.200 -0.086 0.000 0.911 31 S CB 0.220 63.370 63.200 -0.083 0.000 0.780 31 S HN 0.159 nan 8.310 nan 0.000 0.514 32 Q N 0.916 120.673 119.800 -0.071 0.000 2.500 32 Q HA 0.106 4.446 4.340 -0.000 0.000 0.213 32 Q C -0.083 175.895 176.000 -0.038 0.000 0.974 32 Q CA 0.819 56.592 55.803 -0.050 0.000 0.918 32 Q CB 0.055 28.762 28.738 -0.050 0.000 0.980 32 Q HN 0.427 nan 8.270 nan 0.000 0.505 33 Q N 0.090 119.866 119.800 -0.040 0.000 3.605 33 Q HA 0.129 4.468 4.340 -0.000 0.000 0.222 33 Q C -0.884 175.098 176.000 -0.029 0.000 0.915 33 Q CA -0.499 55.286 55.803 -0.029 0.000 0.731 33 Q CB 1.111 29.834 28.738 -0.024 0.000 1.423 33 Q HN -0.074 nan 8.270 nan 0.000 0.446 34 K N 0.888 121.272 120.400 -0.027 0.000 4.581 34 K HA -0.156 4.164 4.320 -0.000 0.000 0.265 34 K C -0.821 175.765 176.600 -0.024 0.000 0.691 34 K CA 0.610 56.883 56.287 -0.025 0.000 0.578 34 K CB -0.917 31.573 32.500 -0.018 0.000 2.166 34 K HN 0.395 nan 8.250 nan 0.000 0.385 35 S N -0.359 115.322 115.700 -0.032 0.000 2.732 35 S HA 0.462 4.932 4.470 -0.000 0.000 0.293 35 S C -0.466 174.114 174.600 -0.034 0.000 1.159 35 S CA -0.561 57.622 58.200 -0.028 0.000 0.847 35 S CB 1.595 64.778 63.200 -0.028 0.000 1.169 35 S HN 0.413 nan 8.310 nan 0.000 0.501 36 S N 0.000 115.685 115.700 -0.025 0.000 2.498 36 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 36 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 36 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 36 S HN 0.000 nan 8.310 nan 0.000 0.517