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 3mb2_1_F DATA FIRST_RESID 1 DATA SEQUENCE PMLEVFYSGD RPPDRTRKQA FAAEASAIFQ RVIGTPPGRL QLIIQIVSPE DATA SEQUENCE NTLA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.185 177.300 -0.191 0.000 1.155 1 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 1 P CB 0.000 31.561 31.700 -0.231 0.000 0.726 2 M N 1.805 121.336 119.600 -0.115 0.000 2.465 2 M HA 0.633 5.111 4.480 -0.003 0.000 0.316 2 M C -1.825 174.448 176.300 -0.045 0.000 1.121 2 M CA -0.929 54.316 55.300 -0.092 0.000 0.934 2 M CB 2.062 34.643 32.600 -0.032 0.000 1.692 2 M HN 0.442 nan 8.290 nan 0.000 0.444 3 L N 4.163 125.363 121.223 -0.039 0.000 2.415 3 L HA 0.506 4.844 4.340 -0.003 0.000 0.268 3 L C -1.305 175.576 176.870 0.018 0.000 0.984 3 L CA -0.298 54.573 54.840 0.053 0.000 0.853 3 L CB 1.832 43.952 42.059 0.102 0.000 1.215 3 L HN 0.844 nan 8.230 nan 0.000 0.419 4 E N 3.078 123.279 120.200 0.003 0.000 2.249 4 E HA 0.484 4.833 4.350 -0.003 0.000 0.280 4 E C -1.102 175.387 176.600 -0.184 0.000 1.016 4 E CA -0.546 55.763 56.400 -0.151 0.000 0.830 4 E CB 2.671 32.282 29.700 -0.149 0.000 1.081 4 E HN 0.271 nan 8.360 nan 0.000 0.395 5 V N 3.946 123.652 119.914 -0.346 0.000 2.487 5 V HA 0.389 4.508 4.120 -0.003 0.000 0.298 5 V C -1.015 174.828 176.094 -0.418 0.000 1.028 5 V CA -0.797 61.365 62.300 -0.231 0.000 0.860 5 V CB 0.788 32.529 31.823 -0.136 0.000 0.991 5 V HN 0.527 nan 8.190 nan 0.000 0.427 6 F N 4.572 124.542 119.950 0.033 0.000 2.449 6 F HA 0.605 5.130 4.527 -0.002 0.000 0.342 6 F C -0.534 175.300 175.800 0.057 0.000 1.127 6 F CA -0.642 57.381 58.000 0.039 0.000 0.975 6 F CB 1.434 40.442 39.000 0.013 0.000 1.146 6 F HN 0.528 nan 8.300 nan 0.000 0.444 7 Y N 2.254 122.609 120.300 0.092 0.000 2.391 7 Y HA 0.684 5.232 4.550 -0.003 0.000 0.341 7 Y C -0.893 175.031 175.900 0.040 0.000 0.965 7 Y CA -0.731 57.386 58.100 0.029 0.000 1.067 7 Y CB 1.934 40.373 38.460 -0.034 0.000 1.199 7 Y HN 0.543 nan 8.280 nan 0.000 0.450 8 S N 3.588 118.826 115.700 -0.771 0.000 2.541 8 S HA 0.935 5.403 4.470 -0.003 0.000 0.280 8 S C -0.677 173.437 174.600 -0.810 0.000 1.112 8 S CA 0.193 58.069 58.200 -0.539 0.000 0.925 8 S CB 1.361 64.431 63.200 -0.215 0.000 1.067 8 S HN 1.451 nan 8.310 nan 0.000 0.479 9 G N 2.638 111.212 108.800 -0.377 0.000 2.321 9 G HA2 0.290 4.249 3.960 -0.003 0.000 0.296 9 G HA3 0.290 4.249 3.960 -0.003 0.000 0.296 9 G C -0.600 174.333 174.900 0.054 0.000 1.287 9 G CA -0.421 44.574 45.100 -0.176 0.000 0.846 9 G HN 0.518 nan 8.290 nan 0.000 0.508 10 D N -0.141 120.308 120.400 0.082 0.000 2.097 10 D HA 0.070 4.709 4.640 -0.003 0.000 0.197 10 D C 0.948 177.298 176.300 0.085 0.000 0.984 10 D CA 1.138 55.178 54.000 0.067 0.000 0.826 10 D CB 0.151 40.983 40.800 0.053 0.000 0.973 10 D HN 0.289 nan 8.370 nan 0.000 0.460 11 R N -0.138 120.432 120.500 0.117 0.000 2.621 11 R HA 0.475 4.814 4.340 -0.003 0.000 0.292 11 R C -2.469 173.901 176.300 0.117 0.000 0.969 11 R CA -1.598 54.554 56.100 0.088 0.000 0.887 11 R CB 1.537 31.864 30.300 0.045 0.000 1.180 11 R HN -0.088 nan 8.270 nan 0.000 0.450 12 P HA 0.104 nan 4.420 nan 0.000 0.269 12 P C -2.333 174.889 177.300 -0.131 0.000 1.209 12 P CA -1.029 62.068 63.100 -0.005 0.000 0.776 12 P CB -0.083 31.628 31.700 0.018 0.000 0.876 13 P HA 0.084 nan 4.420 nan 0.000 0.271 13 P C -0.380 176.843 177.300 -0.129 0.000 1.216 13 P CA -0.111 62.846 63.100 -0.238 0.000 0.771 13 P CB 0.384 31.872 31.700 -0.353 0.000 0.864 14 D N 2.036 122.387 120.400 -0.081 0.000 2.372 14 D HA 0.007 4.645 4.640 -0.003 0.000 0.243 14 D C 1.315 177.589 176.300 -0.044 0.000 1.297 14 D CA -0.275 53.696 54.000 -0.049 0.000 0.958 14 D CB 0.555 41.336 40.800 -0.031 0.000 1.114 14 D HN 0.160 nan 8.370 nan 0.000 0.496 15 R N -0.731 119.752 120.500 -0.027 0.000 2.091 15 R HA -0.119 4.220 4.340 -0.003 0.000 0.238 15 R C 2.111 178.405 176.300 -0.010 0.000 1.136 15 R CA 1.849 57.939 56.100 -0.017 0.000 0.959 15 R CB -0.869 29.424 30.300 -0.012 0.000 0.856 15 R HN 0.619 nan 8.270 nan 0.000 0.437 16 T N 0.581 115.129 114.554 -0.010 0.000 2.720 16 T HA -0.144 4.204 4.350 -0.003 0.000 0.268 16 T C 1.867 176.570 174.700 0.005 0.000 1.037 16 T CA 1.366 63.465 62.100 -0.002 0.000 1.144 16 T CB -0.132 68.734 68.868 -0.004 0.000 0.864 16 T HN 0.347 nan 8.240 nan 0.000 0.444 17 R N 0.810 121.306 120.500 -0.007 0.000 2.092 17 R HA 0.023 4.361 4.340 -0.003 0.000 0.231 17 R C 2.544 178.867 176.300 0.038 0.000 1.119 17 R CA 1.107 57.207 56.100 0.001 0.000 0.970 17 R CB -0.103 30.171 30.300 -0.045 0.000 0.864 17 R HN 0.363 nan 8.270 nan 0.000 0.440 18 K N 0.465 120.877 120.400 0.019 0.000 2.155 18 K HA -0.127 4.191 4.320 -0.003 0.000 0.203 18 K C 2.162 178.812 176.600 0.083 0.000 1.052 18 K CA 1.089 57.414 56.287 0.064 0.000 0.948 18 K CB 0.041 32.552 32.500 0.018 0.000 0.728 18 K HN 0.214 nan 8.250 nan 0.000 0.448 19 Q N 0.382 120.206 119.800 0.041 0.000 2.030 19 Q HA -0.170 4.168 4.340 -0.003 0.000 0.204 19 Q C 2.243 178.261 176.000 0.029 0.000 0.986 19 Q CA 1.755 57.574 55.803 0.025 0.000 0.843 19 Q CB -0.229 28.515 28.738 0.010 0.000 0.904 19 Q HN 0.351 nan 8.270 nan 0.000 0.420 20 A N 0.402 123.250 122.820 0.046 0.000 1.883 20 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 20 A C 1.889 179.507 177.584 0.056 0.000 1.186 20 A CA 1.377 53.441 52.037 0.045 0.000 0.624 20 A CB -0.859 18.175 19.000 0.058 0.000 0.822 20 A HN 0.468 nan 8.150 nan 0.000 0.444 21 F N 0.839 120.784 119.950 -0.009 0.000 2.134 21 F HA -0.021 4.503 4.527 -0.004 0.000 0.299 21 F C 2.493 178.299 175.800 0.010 0.000 1.097 21 F CA 1.057 59.058 58.000 0.000 0.000 1.264 21 F CB -0.398 38.598 39.000 -0.007 0.000 1.001 21 F HN 0.245 nan 8.300 nan 0.000 0.479 22 A N 0.307 123.069 122.820 -0.096 0.000 1.898 22 A HA -0.005 4.313 4.320 -0.003 0.000 0.216 22 A C 2.425 179.898 177.584 -0.185 0.000 1.181 22 A CA 1.613 53.556 52.037 -0.158 0.000 0.620 22 A CB -1.546 17.437 19.000 -0.029 0.000 0.819 22 A HN 0.464 nan 8.150 nan 0.000 0.442 23 A N -0.129 122.621 122.820 -0.116 0.000 1.908 23 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 23 A C 1.968 179.477 177.584 -0.125 0.000 1.181 23 A CA 1.704 53.685 52.037 -0.094 0.000 0.627 23 A CB -0.531 18.438 19.000 -0.052 0.000 0.818 23 A HN 0.619 nan 8.150 nan 0.000 0.445 24 E N -0.409 119.687 120.200 -0.174 0.000 2.072 24 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 24 E C 2.390 178.860 176.600 -0.217 0.000 0.985 24 E CA 0.871 57.174 56.400 -0.162 0.000 0.801 24 E CB -0.306 29.308 29.700 -0.143 0.000 0.750 24 E HN 0.604 nan 8.360 nan 0.000 0.452 25 A N 1.194 123.760 122.820 -0.423 0.000 1.908 25 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 25 A C 2.409 179.993 177.584 -0.000 0.000 1.181 25 A CA 1.748 53.615 52.037 -0.282 0.000 0.627 25 A CB -0.540 18.171 19.000 -0.482 0.000 0.818 25 A HN 0.106 nan 8.150 nan 0.000 0.445 26 S N -0.562 115.101 115.700 -0.062 0.000 2.356 26 S HA -0.056 4.412 4.470 -0.003 0.000 0.223 26 S C 2.318 176.942 174.600 0.041 0.000 1.032 26 S CA 1.289 59.490 58.200 0.001 0.000 1.005 26 S CB -0.457 62.718 63.200 -0.042 0.000 0.867 26 S HN 0.814 nan 8.310 nan 0.000 0.449 27 A N 0.848 123.665 122.820 -0.006 0.000 1.972 27 A HA -0.029 4.289 4.320 -0.003 0.000 0.219 27 A C 2.032 179.618 177.584 0.004 0.000 1.169 27 A CA 1.110 53.145 52.037 -0.004 0.000 0.635 27 A CB -0.606 18.380 19.000 -0.024 0.000 0.810 27 A HN 0.510 nan 8.150 nan 0.000 0.446 28 I N -2.070 118.495 120.570 -0.007 0.000 2.202 28 I HA -0.201 3.967 4.170 -0.003 0.000 0.242 28 I C 2.194 178.273 176.117 -0.064 0.000 1.091 28 I CA 1.243 62.508 61.300 -0.058 0.000 1.368 28 I CB -0.336 37.594 38.000 -0.117 0.000 1.058 28 I HN 0.320 nan 8.210 nan 0.000 0.410 29 F N 0.763 120.683 119.950 -0.050 0.000 2.161 29 F HA -0.291 4.237 4.527 0.002 0.000 0.300 29 F C 2.739 178.522 175.800 -0.028 0.000 1.089 29 F CA 1.774 59.753 58.000 -0.034 0.000 1.282 29 F CB -0.386 38.591 39.000 -0.038 0.000 1.010 29 F HN 0.132 nan 8.300 nan 0.000 0.485 30 Q N 0.420 120.308 119.800 0.148 0.000 2.046 30 Q HA -0.231 4.108 4.340 -0.003 0.000 0.200 30 Q C 2.457 178.480 176.000 0.039 0.000 0.975 30 Q CA 1.563 57.411 55.803 0.075 0.000 0.836 30 Q CB -0.155 28.608 28.738 0.041 0.000 0.896 30 Q HN 0.328 nan 8.270 nan 0.000 0.428 31 R N -0.584 119.925 120.500 0.015 0.000 2.115 31 R HA -0.072 4.266 4.340 -0.003 0.000 0.226 31 R C 1.849 178.140 176.300 -0.015 0.000 1.100 31 R CA 1.287 57.384 56.100 -0.006 0.000 0.980 31 R CB 0.204 30.493 30.300 -0.018 0.000 0.875 31 R HN 0.204 nan 8.270 nan 0.000 0.445 32 V N 0.935 120.829 119.914 -0.033 0.000 2.685 32 V HA -0.032 4.086 4.120 -0.003 0.000 0.244 32 V C 1.871 177.953 176.094 -0.020 0.000 1.054 32 V CA 1.443 63.714 62.300 -0.049 0.000 1.076 32 V CB 0.206 31.961 31.823 -0.113 0.000 0.725 32 V HN 0.524 nan 8.190 nan 0.000 0.467 33 I N -2.956 117.621 120.570 0.011 0.000 4.225 33 I HA 0.639 4.807 4.170 -0.003 0.000 0.327 33 I C 1.132 177.283 176.117 0.057 0.000 1.422 33 I CA 0.592 61.917 61.300 0.042 0.000 1.150 33 I CB 0.819 38.864 38.000 0.074 0.000 1.192 33 I HN 0.284 nan 8.210 nan 0.000 0.440 34 G N 1.733 110.564 108.800 0.052 0.000 2.143 34 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.249 34 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.249 34 G C 0.225 175.155 174.900 0.049 0.000 0.981 34 G CA 0.338 45.463 45.100 0.042 0.000 0.665 34 G HN 0.440 nan 8.290 nan 0.000 0.528 35 T N 3.036 117.640 114.554 0.082 0.000 2.793 35 T HA 0.395 4.743 4.350 -0.003 0.000 0.289 35 T C -1.738 172.978 174.700 0.026 0.000 0.956 35 T CA 0.030 62.165 62.100 0.058 0.000 1.177 35 T CB 1.093 70.011 68.868 0.084 0.000 0.897 35 T HN 0.184 nan 8.240 nan 0.000 0.533 36 P HA 0.176 nan 4.420 nan 0.000 0.269 36 P C -2.409 174.882 177.300 -0.014 0.000 1.209 36 P CA -1.417 61.681 63.100 -0.003 0.000 0.776 36 P CB -0.165 31.530 31.700 -0.008 0.000 0.876 37 P HA 0.082 nan 4.420 nan 0.000 0.271 37 P C 0.835 178.117 177.300 -0.031 0.000 1.216 37 P CA 0.663 63.750 63.100 -0.021 0.000 0.776 37 P CB 0.480 32.170 31.700 -0.016 0.000 0.881 38 G N 3.451 112.225 108.800 -0.043 0.000 2.234 38 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.235 38 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.235 38 G C 1.097 175.962 174.900 -0.058 0.000 0.997 38 G CA -0.150 44.923 45.100 -0.045 0.000 0.623 38 G HN 0.537 nan 8.290 nan 0.000 0.514 39 R N -0.663 119.796 120.500 -0.069 0.000 2.265 39 R HA 0.330 4.668 4.340 -0.003 0.000 0.194 39 R C 1.017 177.240 176.300 -0.127 0.000 0.931 39 R CA -0.070 55.982 56.100 -0.080 0.000 1.032 39 R CB 0.221 30.485 30.300 -0.061 0.000 0.980 39 R HN 0.380 nan 8.270 nan 0.000 0.497 40 L N 2.787 123.905 121.223 -0.175 0.000 2.513 40 L HA -0.032 4.306 4.340 -0.003 0.000 0.272 40 L C -0.281 176.477 176.870 -0.188 0.000 1.187 40 L CA 0.612 55.286 54.840 -0.276 0.000 0.895 40 L CB 0.601 42.440 42.059 -0.367 0.000 1.147 40 L HN -0.004 nan 8.230 nan 0.000 0.483 41 Q N 6.685 126.377 119.800 -0.179 0.000 2.441 41 Q HA 0.265 4.603 4.340 -0.003 0.000 0.234 41 Q C -0.685 175.251 176.000 -0.107 0.000 1.078 41 Q CA 0.034 55.768 55.803 -0.115 0.000 0.907 41 Q CB 1.119 29.804 28.738 -0.088 0.000 1.269 41 Q HN 0.637 nan 8.270 nan 0.000 0.502 42 L N 4.224 125.398 121.223 -0.082 0.000 2.295 42 L HA 0.547 4.886 4.340 -0.003 0.000 0.285 42 L C -0.848 175.998 176.870 -0.039 0.000 1.035 42 L CA -0.745 54.067 54.840 -0.046 0.000 0.806 42 L CB 0.972 43.017 42.059 -0.023 0.000 1.214 42 L HN 0.554 nan 8.230 nan 0.000 0.426 43 I N 5.907 126.447 120.570 -0.051 0.000 2.476 43 I HA 0.306 4.474 4.170 -0.003 0.000 0.281 43 I C -0.430 175.611 176.117 -0.126 0.000 1.040 43 I CA -0.391 60.860 61.300 -0.082 0.000 1.094 43 I CB 1.850 39.788 38.000 -0.103 0.000 1.219 43 I HN 0.355 nan 8.210 nan 0.000 0.450 44 I N 5.613 126.130 120.570 -0.088 0.000 2.365 44 I HA 0.310 4.478 4.170 -0.003 0.000 0.291 44 I C -0.005 176.038 176.117 -0.122 0.000 1.004 44 I CA -0.221 61.015 61.300 -0.107 0.000 1.311 44 I CB 1.310 39.281 38.000 -0.049 0.000 1.401 44 I HN 0.655 nan 8.210 nan 0.000 0.491 45 Q N 5.711 125.412 119.800 -0.166 0.000 2.339 45 Q HA 0.390 4.729 4.340 -0.003 0.000 0.268 45 Q C -1.170 174.865 176.000 0.058 0.000 1.027 45 Q CA -0.769 54.993 55.803 -0.068 0.000 0.759 45 Q CB 1.863 30.546 28.738 -0.092 0.000 1.244 45 Q HN 0.415 nan 8.270 nan 0.000 0.464 46 I N 4.820 125.437 120.570 0.078 0.000 2.322 46 I HA 0.117 4.286 4.170 -0.003 0.000 0.292 46 I C 0.144 176.343 176.117 0.137 0.000 1.060 46 I CA -0.132 61.254 61.300 0.144 0.000 1.309 46 I CB 0.615 38.675 38.000 0.100 0.000 1.415 46 I HN 0.345 nan 8.210 nan 0.000 0.492 47 V N 6.998 127.004 119.914 0.153 0.000 2.427 47 V HA 0.583 4.702 4.120 -0.003 0.000 0.286 47 V C 0.463 176.595 176.094 0.063 0.000 1.034 47 V CA -0.387 61.976 62.300 0.106 0.000 0.893 47 V CB 1.706 33.599 31.823 0.116 0.000 0.982 47 V HN 0.867 nan 8.190 nan 0.000 0.452 48 S N 5.737 121.467 115.700 0.049 0.000 2.592 48 S HA 0.465 4.934 4.470 -0.003 0.000 0.271 48 S C -1.624 172.982 174.600 0.009 0.000 1.326 48 S CA -0.652 57.568 58.200 0.034 0.000 1.024 48 S CB 1.059 64.278 63.200 0.033 0.000 0.921 48 S HN 0.701 nan 8.310 nan 0.000 0.527 49 P HA -0.204 nan 4.420 nan 0.000 0.217 49 P C 1.388 178.680 177.300 -0.014 0.000 1.151 49 P CA 1.798 64.888 63.100 -0.016 0.000 0.849 49 P CB -0.125 31.569 31.700 -0.010 0.000 0.787 50 E N -0.637 119.560 120.200 -0.005 0.000 2.338 50 E HA -0.144 4.204 4.350 -0.003 0.000 0.197 50 E C 0.887 177.483 176.600 -0.008 0.000 1.007 50 E CA 0.964 57.361 56.400 -0.005 0.000 0.849 50 E CB -0.956 28.744 29.700 -0.000 0.000 0.774 50 E HN 0.366 nan 8.360 nan 0.000 0.506 51 N N 0.004 118.700 118.700 -0.006 0.000 2.251 51 N HA 0.063 4.801 4.740 -0.003 0.000 0.217 51 N C -0.593 174.904 175.510 -0.021 0.000 1.124 51 N CA -0.054 52.992 53.050 -0.007 0.000 0.843 51 N CB 1.003 39.493 38.487 0.006 0.000 1.024 51 N HN 0.012 nan 8.380 nan 0.000 0.501 52 T N -0.870 113.667 114.554 -0.028 0.000 2.778 52 T HA 0.186 4.535 4.350 -0.003 0.000 0.293 52 T C 0.495 175.170 174.700 -0.041 0.000 1.144 52 T CA -0.639 61.436 62.100 -0.042 0.000 1.010 52 T CB 1.012 69.848 68.868 -0.053 0.000 1.325 52 T HN -0.233 nan 8.240 nan 0.000 0.515 53 L N 1.487 122.681 121.223 -0.048 0.000 2.131 53 L HA 0.237 4.576 4.340 -0.003 0.000 0.210 53 L C 1.865 178.712 176.870 -0.037 0.000 1.092 53 L CA 1.845 56.661 54.840 -0.041 0.000 0.759 53 L CB -1.799 40.234 42.059 -0.043 0.000 0.903 53 L HN 0.886 nan 8.230 nan 0.000 0.435 54 A N 0.000 122.794 122.820 -0.043 0.000 2.254 54 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 54 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 54 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 54 A HN 0.000 nan 8.150 nan 0.000 0.486