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 1arr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 2.132 122.535 120.400 0.006 0.000 2.097 2 K HA 0.312 4.691 4.320 0.099 0.000 0.206 2 K C 1.186 177.788 176.600 0.004 0.000 1.049 2 K CA 2.038 58.327 56.287 0.004 0.000 0.933 2 K CB -0.807 31.695 32.500 0.004 0.000 0.717 2 K HN 0.552 nan 8.250 nan 0.000 0.442 3 G N 0.146 108.948 108.800 0.004 0.000 4.956 3 G HA2 0.423 4.443 3.960 0.099 0.000 0.290 3 G HA3 0.423 4.443 3.960 0.099 0.000 0.290 3 G C -0.737 174.166 174.900 0.005 0.000 1.352 3 G CA -0.760 44.343 45.100 0.004 0.000 0.983 3 G HN 0.093 nan 8.290 nan 0.000 0.581 4 M N 1.493 121.097 119.600 0.006 0.000 2.351 4 M HA -0.192 4.348 4.480 0.099 0.000 0.181 4 M C 1.090 177.395 176.300 0.009 0.000 0.852 4 M CA 0.510 55.815 55.300 0.008 0.000 0.520 4 M CB -1.348 31.257 32.600 0.009 0.000 1.076 4 M HN 0.506 nan 8.290 nan 0.000 0.881 5 S N -0.263 115.442 115.700 0.009 0.000 2.912 5 S HA 0.392 4.921 4.470 0.099 0.000 0.184 5 S C 0.104 174.711 174.600 0.012 0.000 1.390 5 S CA -0.962 57.243 58.200 0.008 0.000 1.088 5 S CB 0.083 63.287 63.200 0.006 0.000 1.284 5 S HN 0.550 nan 8.310 nan 0.000 0.502 6 K N 2.124 122.533 120.400 0.015 0.000 2.180 6 K HA 0.388 4.767 4.320 0.099 0.000 0.250 6 K C -0.698 175.917 176.600 0.026 0.000 1.135 6 K CA -0.106 56.193 56.287 0.020 0.000 1.037 6 K CB 0.192 32.705 32.500 0.020 0.000 1.624 6 K HN 0.432 nan 8.250 nan 0.000 0.382 7 M N 3.433 123.049 119.600 0.027 0.000 2.152 7 M HA 0.254 4.793 4.480 0.099 0.000 0.215 7 M C -2.815 173.513 176.300 0.046 0.000 0.987 7 M CA -1.534 53.787 55.300 0.035 0.000 0.933 7 M CB 0.935 33.546 32.600 0.018 0.000 2.430 7 M HN 0.132 nan 8.290 nan 0.000 0.373 8 P HA 0.527 nan 4.420 nan 0.000 0.286 8 P C -1.657 175.748 177.300 0.174 0.000 1.261 8 P CA -0.428 62.728 63.100 0.093 0.000 0.821 8 P CB 0.805 32.548 31.700 0.073 0.000 1.013 9 Q N 1.922 121.813 119.800 0.151 0.000 2.271 9 Q HA 0.682 5.082 4.340 0.099 0.000 0.258 9 Q C -1.087 175.035 176.000 0.203 0.000 0.936 9 Q CA -0.778 55.102 55.803 0.127 0.000 0.909 9 Q CB 1.170 29.918 28.738 0.017 0.000 1.253 9 Q HN 0.440 nan 8.270 nan 0.000 0.440 10 F N -1.030 118.899 119.950 -0.035 0.000 2.613 10 F HA 0.552 5.130 4.527 0.086 0.000 0.310 10 F C -1.330 174.431 175.800 -0.064 0.000 1.085 10 F CA -1.399 56.579 58.000 -0.037 0.000 0.945 10 F CB 1.572 40.558 39.000 -0.024 0.000 1.298 10 F HN 0.558 nan 8.300 nan 0.000 0.455 11 N N 2.379 121.037 118.700 -0.070 0.000 2.430 11 N HA 0.596 5.396 4.740 0.099 0.000 0.292 11 N C -1.600 173.835 175.510 -0.126 0.000 1.051 11 N CA -0.287 52.664 53.050 -0.165 0.000 0.917 11 N CB 1.464 39.906 38.487 -0.075 0.000 1.164 11 N HN 0.764 nan 8.380 nan 0.000 0.484 12 L N 3.014 124.069 121.223 -0.280 0.000 2.342 12 L HA 0.576 4.976 4.340 0.099 0.000 0.271 12 L C -0.160 176.510 176.870 -0.333 0.000 1.008 12 L CA -1.132 53.508 54.840 -0.333 0.000 0.818 12 L CB 1.698 43.328 42.059 -0.715 0.000 1.296 12 L HN 0.449 nan 8.230 nan 0.000 0.427 13 R N 1.552 121.933 120.500 -0.198 0.000 2.473 13 R HA 0.529 4.928 4.340 0.099 0.000 0.303 13 R C -2.066 174.355 176.300 0.201 0.000 1.002 13 R CA -0.687 55.385 56.100 -0.047 0.000 0.884 13 R CB 0.523 30.832 30.300 0.015 0.000 1.173 13 R HN 0.431 nan 8.270 nan 0.000 0.464 14 W N 1.966 123.269 121.300 0.005 0.000 2.962 14 W HA 0.528 5.223 4.660 0.058 0.000 0.341 14 W C -2.131 174.390 176.519 0.004 0.000 1.155 14 W CA -2.397 54.953 57.345 0.007 0.000 1.165 14 W CB 0.641 30.105 29.460 0.007 0.000 1.435 14 W HN 0.369 nan 8.180 nan 0.000 0.546 15 P HA 0.089 nan 4.420 nan 0.000 0.266 15 P C 1.207 178.577 177.300 0.117 0.000 1.195 15 P CA -0.069 63.103 63.100 0.119 0.000 0.768 15 P CB 0.767 32.505 31.700 0.062 0.000 0.838 16 R N 2.365 122.912 120.500 0.078 0.000 2.159 16 R HA -0.300 4.099 4.340 0.099 0.000 0.252 16 R C 1.162 177.497 176.300 0.059 0.000 1.144 16 R CA 2.317 58.453 56.100 0.060 0.000 0.961 16 R CB -0.246 30.079 30.300 0.041 0.000 0.877 16 R HN 0.492 nan 8.270 nan 0.000 0.444 17 E N -0.465 119.765 120.200 0.049 0.000 2.204 17 E HA -0.093 4.316 4.350 0.099 0.000 0.194 17 E C 1.926 178.552 176.600 0.044 0.000 0.989 17 E CA 1.188 57.610 56.400 0.037 0.000 0.824 17 E CB 0.104 29.817 29.700 0.022 0.000 0.756 17 E HN 0.182 nan 8.360 nan 0.000 0.477 18 V N 0.417 120.369 119.914 0.063 0.000 2.407 18 V HA -0.177 4.003 4.120 0.099 0.000 0.245 18 V C 2.010 178.191 176.094 0.145 0.000 1.041 18 V CA 1.015 63.359 62.300 0.073 0.000 1.040 18 V CB -0.304 31.543 31.823 0.040 0.000 0.671 18 V HN 0.185 nan 8.190 nan 0.000 0.455 19 L N 0.212 121.539 121.223 0.173 0.000 2.042 19 L HA -0.223 4.176 4.340 0.099 0.000 0.210 19 L C 2.251 179.173 176.870 0.086 0.000 1.076 19 L CA 2.033 56.960 54.840 0.145 0.000 0.749 19 L CB -0.792 41.325 42.059 0.098 0.000 0.893 19 L HN 0.332 nan 8.230 nan 0.000 0.432 20 D N -0.943 119.496 120.400 0.065 0.000 2.117 20 D HA -0.173 4.526 4.640 0.099 0.000 0.197 20 D C 2.122 178.446 176.300 0.039 0.000 0.987 20 D CA 1.190 55.215 54.000 0.042 0.000 0.829 20 D CB -0.141 40.679 40.800 0.033 0.000 0.961 20 D HN 0.211 nan 8.370 nan 0.000 0.460 21 L N 0.490 121.740 121.223 0.045 0.000 2.068 21 L HA -0.072 4.327 4.340 0.099 0.000 0.204 21 L C 2.185 179.082 176.870 0.045 0.000 1.076 21 L CA 1.127 55.988 54.840 0.036 0.000 0.753 21 L CB -0.412 41.662 42.059 0.025 0.000 0.910 21 L HN -0.168 nan 8.230 nan 0.000 0.439 22 V N 0.283 120.240 119.914 0.070 0.000 2.332 22 V HA -0.292 3.887 4.120 0.099 0.000 0.248 22 V C 2.749 178.878 176.094 0.058 0.000 1.055 22 V CA 2.191 64.541 62.300 0.084 0.000 1.038 22 V CB -0.828 31.082 31.823 0.144 0.000 0.651 22 V HN 0.450 nan 8.190 nan 0.000 0.450 23 R N 0.081 120.611 120.500 0.050 0.000 2.083 23 R HA -0.180 4.220 4.340 0.099 0.000 0.237 23 R C 2.454 178.767 176.300 0.023 0.000 1.137 23 R CA 1.715 57.833 56.100 0.029 0.000 0.951 23 R CB -0.384 29.930 30.300 0.022 0.000 0.851 23 R HN 0.515 nan 8.270 nan 0.000 0.434 24 K N 0.139 120.553 120.400 0.024 0.000 1.991 24 K HA -0.148 4.231 4.320 0.099 0.000 0.212 24 K C 2.132 178.743 176.600 0.019 0.000 1.049 24 K CA 1.872 58.170 56.287 0.018 0.000 0.932 24 K CB -0.318 32.192 32.500 0.017 0.000 0.717 24 K HN 0.021 nan 8.250 nan 0.000 0.441 25 V N 1.376 121.304 119.914 0.023 0.000 2.343 25 V HA -0.243 3.936 4.120 0.099 0.000 0.247 25 V C 2.412 178.521 176.094 0.024 0.000 1.051 25 V CA 1.982 64.296 62.300 0.023 0.000 1.036 25 V CB -0.850 30.989 31.823 0.027 0.000 0.654 25 V HN 0.377 nan 8.190 nan 0.000 0.451 26 A N -0.197 122.640 122.820 0.028 0.000 1.908 26 A HA -0.267 4.113 4.320 0.099 0.000 0.218 26 A C 2.190 179.783 177.584 0.016 0.000 1.181 26 A CA 2.051 54.103 52.037 0.025 0.000 0.627 26 A CB -0.501 18.515 19.000 0.026 0.000 0.818 26 A HN 0.628 nan 8.150 nan 0.000 0.445 27 E N -0.732 119.476 120.200 0.013 0.000 2.038 27 E HA -0.246 4.164 4.350 0.099 0.000 0.195 27 E C 2.090 178.695 176.600 0.008 0.000 1.000 27 E CA 1.351 57.756 56.400 0.008 0.000 0.803 27 E CB -0.209 29.495 29.700 0.007 0.000 0.750 27 E HN 0.804 nan 8.360 nan 0.000 0.448 28 E N 0.967 121.173 120.200 0.011 0.000 2.065 28 E HA -0.276 4.133 4.350 0.099 0.000 0.201 28 E C 1.602 178.209 176.600 0.011 0.000 1.016 28 E CA 2.030 58.436 56.400 0.010 0.000 0.818 28 E CB -0.109 29.599 29.700 0.012 0.000 0.749 28 E HN 0.283 nan 8.360 nan 0.000 0.453 29 N N -1.037 117.671 118.700 0.013 0.000 2.309 29 N HA -0.018 4.781 4.740 0.099 0.000 0.182 29 N C 0.906 176.423 175.510 0.012 0.000 1.018 29 N CA 0.525 53.584 53.050 0.015 0.000 0.876 29 N CB 0.175 38.674 38.487 0.020 0.000 0.972 29 N HN 0.346 nan 8.380 nan 0.000 0.434 30 G N 1.067 109.872 108.800 0.009 0.000 2.167 30 G HA2 -0.233 3.787 3.960 0.099 0.000 0.194 30 G HA3 -0.233 3.787 3.960 0.099 0.000 0.194 30 G C -0.397 174.505 174.900 0.003 0.000 1.027 30 G CA -0.214 44.889 45.100 0.005 0.000 0.717 30 G HN 0.504 nan 8.290 nan 0.000 0.501 31 R N -1.240 119.263 120.500 0.004 0.000 2.740 31 R HA 0.762 5.161 4.340 0.099 0.000 0.273 31 R C 0.145 176.443 176.300 -0.003 0.000 0.998 31 R CA -0.315 55.786 56.100 0.001 0.000 0.900 31 R CB 1.019 31.323 30.300 0.007 0.000 1.223 31 R HN 0.627 nan 8.270 nan 0.000 0.466 32 S N 0.360 116.052 115.700 -0.014 0.000 2.580 32 S HA 0.103 4.633 4.470 0.099 0.000 0.274 32 S C 1.338 175.928 174.600 -0.017 0.000 1.329 32 S CA -0.869 57.318 58.200 -0.020 0.000 1.036 32 S CB 1.642 64.822 63.200 -0.034 0.000 0.919 32 S HN 0.443 nan 8.310 nan 0.000 0.515 33 V N 2.359 122.263 119.914 -0.016 0.000 2.370 33 V HA -0.279 3.901 4.120 0.099 0.000 0.252 33 V C 2.718 178.808 176.094 -0.007 0.000 1.068 33 V CA 2.601 64.898 62.300 -0.005 0.000 1.061 33 V CB -1.435 30.377 31.823 -0.018 0.000 0.656 33 V HN 1.012 nan 8.190 nan 0.000 0.455 34 N N -0.264 118.411 118.700 -0.041 0.000 2.069 34 N HA -0.194 4.605 4.740 0.099 0.000 0.191 34 N C 2.028 177.524 175.510 -0.023 0.000 1.031 34 N CA 1.937 54.954 53.050 -0.055 0.000 0.852 34 N CB -0.327 38.100 38.487 -0.099 0.000 1.018 34 N HN 0.367 nan 8.380 nan 0.000 0.423 35 S N -0.472 115.206 115.700 -0.037 0.000 2.383 35 S HA -0.070 4.459 4.470 0.099 0.000 0.227 35 S C 1.746 176.395 174.600 0.080 0.000 1.026 35 S CA 0.808 58.998 58.200 -0.016 0.000 0.981 35 S CB -0.490 62.687 63.200 -0.039 0.000 0.818 35 S HN 0.377 nan 8.310 nan 0.000 0.472 36 E N 0.789 121.028 120.200 0.064 0.000 2.047 36 E HA -0.104 4.305 4.350 0.099 0.000 0.191 36 E C 2.005 178.672 176.600 0.113 0.000 0.987 36 E CA 1.268 57.716 56.400 0.080 0.000 0.799 36 E CB -0.300 29.435 29.700 0.059 0.000 0.752 36 E HN 0.612 nan 8.360 nan 0.000 0.449 37 I N 0.352 121.000 120.570 0.130 0.000 2.099 37 I HA -0.321 3.908 4.170 0.099 0.000 0.239 37 I C 2.556 178.780 176.117 0.179 0.000 1.066 37 I CA 1.641 63.044 61.300 0.171 0.000 1.324 37 I CB -0.713 37.404 38.000 0.194 0.000 1.037 37 I HN 0.177 nan 8.210 nan 0.000 0.401 38 Y N 2.127 122.439 120.300 0.021 0.000 1.997 38 Y HA -0.464 4.098 4.550 0.020 0.000 0.265 38 Y C 2.913 178.785 175.900 -0.048 0.000 1.193 38 Y CA 2.705 60.796 58.100 -0.015 0.000 1.106 38 Y CB -0.617 37.836 38.460 -0.012 0.000 0.940 38 Y HN 0.337 nan 8.280 nan 0.000 0.494 39 Q N -0.441 119.508 119.800 0.249 0.000 2.135 39 Q HA -0.216 4.183 4.340 0.099 0.000 0.204 39 Q C 1.995 177.990 176.000 -0.008 0.000 0.981 39 Q CA 1.495 57.346 55.803 0.080 0.000 0.856 39 Q CB -0.454 28.359 28.738 0.125 0.000 0.902 39 Q HN 0.378 nan 8.270 nan 0.000 0.425 40 R N 0.677 121.195 120.500 0.030 0.000 2.115 40 R HA -0.009 4.390 4.340 0.099 0.000 0.230 40 R C 2.332 178.632 176.300 0.000 0.000 1.111 40 R CA 1.083 57.200 56.100 0.028 0.000 0.976 40 R CB -0.881 29.450 30.300 0.052 0.000 0.870 40 R HN 0.239 nan 8.270 nan 0.000 0.445 41 V N 1.310 121.186 119.914 -0.062 0.000 2.379 41 V HA -0.136 4.044 4.120 0.099 0.000 0.245 41 V C 2.282 178.207 176.094 -0.282 0.000 1.044 41 V CA 1.481 63.694 62.300 -0.144 0.000 1.036 41 V CB -0.381 31.325 31.823 -0.195 0.000 0.664 41 V HN 0.224 nan 8.190 nan 0.000 0.453 42 M N -0.263 119.083 119.600 -0.424 0.000 2.562 42 M HA -0.052 4.487 4.480 0.099 0.000 0.257 42 M C 2.053 178.371 176.300 0.031 0.000 1.099 42 M CA 1.028 56.134 55.300 -0.323 0.000 1.099 42 M CB -0.396 31.923 32.600 -0.467 0.000 1.427 42 M HN 0.484 nan 8.290 nan 0.000 0.489 43 E N 1.325 121.536 120.200 0.018 0.000 2.031 43 E HA -0.161 4.249 4.350 0.099 0.000 0.193 43 E C 1.718 178.378 176.600 0.101 0.000 0.994 43 E CA 1.860 58.292 56.400 0.052 0.000 0.800 43 E CB 0.114 29.835 29.700 0.035 0.000 0.752 43 E HN 0.381 nan 8.360 nan 0.000 0.447 44 S N 0.293 116.080 115.700 0.145 0.000 2.419 44 S HA -0.109 4.421 4.470 0.099 0.000 0.233 44 S C 1.487 176.196 174.600 0.181 0.000 1.016 44 S CA 0.841 59.140 58.200 0.164 0.000 0.974 44 S CB -0.309 62.999 63.200 0.181 0.000 0.786 44 S HN 0.291 nan 8.310 nan 0.000 0.492 45 F N 2.034 121.959 119.950 -0.042 0.000 2.365 45 F HA 0.082 4.689 4.527 0.133 0.000 0.300 45 F C 1.962 177.741 175.800 -0.035 0.000 1.090 45 F CA -0.081 57.891 58.000 -0.046 0.000 1.408 45 F CB -0.880 38.078 39.000 -0.069 0.000 1.060 45 F HN 0.182 nan 8.300 nan 0.000 0.534 46 K N 0.682 121.136 120.400 0.090 0.000 2.020 46 K HA -0.182 4.197 4.320 0.099 0.000 0.212 46 K C 0.832 177.427 176.600 -0.008 0.000 1.050 46 K CA 1.438 57.746 56.287 0.035 0.000 0.929 46 K CB -0.277 32.245 32.500 0.036 0.000 0.714 46 K HN 0.135 nan 8.250 nan 0.000 0.443 47 K N 1.736 122.126 120.400 -0.017 0.000 2.518 47 K HA 0.027 4.406 4.320 0.099 0.000 0.244 47 K C 0.494 177.040 176.600 -0.090 0.000 1.232 47 K CA -0.100 56.163 56.287 -0.039 0.000 1.189 47 K CB 0.582 33.069 32.500 -0.021 0.000 1.737 47 K HN 0.180 nan 8.250 nan 0.000 0.333 48 E N 1.330 121.457 120.200 -0.121 0.000 2.187 48 E HA -0.144 4.265 4.350 0.099 0.000 0.199 48 E C 0.630 177.106 176.600 -0.208 0.000 1.004 48 E CA 0.636 56.908 56.400 -0.214 0.000 0.813 48 E CB 0.118 29.711 29.700 -0.178 0.000 0.736 48 E HN 0.565 nan 8.360 nan 0.000 0.468 49 G N 0.758 109.480 108.800 -0.129 0.000 2.494 49 G HA2 -0.024 3.996 3.960 0.099 0.000 0.297 49 G HA3 -0.024 3.996 3.960 0.099 0.000 0.297 49 G C -0.186 174.658 174.900 -0.093 0.000 0.971 49 G CA -0.297 44.744 45.100 -0.098 0.000 1.378 49 G HN 0.183 nan 8.290 nan 0.000 0.456 50 R N 1.180 121.616 120.500 -0.106 0.000 3.770 50 R HA -0.227 4.173 4.340 0.099 0.000 0.305 50 R C 1.116 177.361 176.300 -0.092 0.000 1.184 50 R CA 0.903 56.952 56.100 -0.085 0.000 0.823 50 R CB -2.446 27.823 30.300 -0.053 0.000 1.285 50 R HN 1.683 nan 8.270 nan 0.000 0.499 51 I N -3.573 116.900 120.570 -0.162 0.000 2.831 51 I HA -0.288 3.942 4.170 0.099 0.000 0.126 51 I C 1.135 177.224 176.117 -0.046 0.000 0.894 51 I CA 1.535 62.731 61.300 -0.173 0.000 2.782 51 I CB -1.397 36.417 38.000 -0.311 0.000 0.649 51 I HN 0.591 nan 8.210 nan 0.000 0.351 52 G N 1.971 110.747 108.800 -0.040 0.000 2.336 52 G HA2 -0.011 4.009 3.960 0.099 0.000 0.233 52 G HA3 -0.011 4.009 3.960 0.099 0.000 0.233 52 G C 0.415 175.307 174.900 -0.013 0.000 1.053 52 G CA 0.056 45.150 45.100 -0.011 0.000 0.625 52 G HN 1.925 nan 8.290 nan 0.000 0.511 53 A N 0.000 122.809 122.820 -0.018 0.000 0.000 53 A HA 0.000 4.380 4.320 0.099 0.000 0.000 53 A CA 0.000 52.028 52.037 -0.016 0.000 0.000 53 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000