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 2eom_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHGE RGHRCSDCGK FFLQASNFIQ HRRIHTGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.469 116.171 115.700 0.003 0.000 2.752 2 S HA -0.019 4.453 4.470 0.004 0.000 0.329 2 S C -0.405 174.197 174.600 0.004 0.000 1.204 2 S CA 0.802 59.004 58.200 0.003 0.000 1.252 2 S CB -0.038 63.163 63.200 0.002 0.000 1.053 2 S HN -0.072 8.239 8.310 0.002 0.000 0.533 3 S N 3.125 118.828 115.700 0.006 0.000 2.597 3 S HA 0.282 4.756 4.470 0.006 0.000 0.274 3 S C -0.967 173.639 174.600 0.010 0.000 1.132 3 S CA 0.072 58.276 58.200 0.007 0.000 0.835 3 S CB 0.841 64.045 63.200 0.007 0.000 1.092 3 S HN 0.235 8.549 8.310 0.006 0.000 0.457 4 G N 1.723 110.531 108.800 0.013 0.000 2.510 4 G HA2 0.052 4.022 3.960 0.016 0.000 0.277 4 G HA3 0.052 4.022 3.960 0.017 0.000 0.277 4 G C -1.729 173.184 174.900 0.022 0.000 1.223 4 G CA 0.101 45.211 45.100 0.017 0.000 0.887 4 G HN -0.037 8.260 8.290 0.013 0.000 0.485 5 S N 1.787 117.502 115.700 0.026 0.000 2.681 5 S HA 0.189 4.679 4.470 0.034 0.000 0.313 5 S C 0.042 174.665 174.600 0.038 0.000 1.137 5 S CA 0.210 58.429 58.200 0.033 0.000 1.045 5 S CB -0.231 62.990 63.200 0.034 0.000 1.208 5 S HN 0.145 8.469 8.310 0.024 0.000 0.523 6 S N 5.668 121.392 115.700 0.040 0.000 2.371 6 S HA -0.129 4.372 4.470 0.053 0.000 0.224 6 S C 0.902 175.552 174.600 0.083 0.000 1.029 6 S CA 1.063 59.295 58.200 0.053 0.000 0.978 6 S CB 0.295 63.514 63.200 0.033 0.000 0.833 6 S HN 0.217 8.548 8.310 0.035 0.000 0.466 7 G N 1.201 110.044 108.800 0.072 0.000 3.284 7 G HA2 -0.480 3.519 3.960 0.065 0.000 0.351 7 G HA3 -0.480 3.513 3.960 0.054 0.000 0.351 7 G C -0.164 174.815 174.900 0.132 0.000 1.232 7 G CA 1.142 46.288 45.100 0.075 0.000 1.001 7 G HN 0.096 8.420 8.290 0.058 0.000 0.639 8 H N 1.060 120.126 119.070 -0.007 0.000 2.713 8 H HA -0.407 4.141 4.556 -0.015 0.000 0.311 8 H C -0.992 174.328 175.328 -0.013 0.000 1.175 8 H CA -0.080 55.962 56.048 -0.011 0.000 1.143 8 H CB -0.644 29.115 29.762 -0.005 0.000 1.434 8 H HN -0.045 8.287 8.280 0.087 0.000 0.418 9 G N -0.391 108.401 108.800 -0.012 0.000 3.164 9 G HA2 0.170 4.137 3.960 0.013 0.000 0.312 9 G HA3 0.170 4.143 3.960 0.022 0.000 0.312 9 G C -0.434 174.414 174.900 -0.086 0.000 1.530 9 G CA -0.228 44.864 45.100 -0.013 0.000 1.079 9 G HN -0.081 8.183 8.290 -0.036 0.004 0.527 10 E N 5.296 125.432 120.200 -0.106 0.000 2.351 10 E HA -0.118 4.120 4.350 -0.187 0.000 0.236 10 E C -0.873 175.664 176.600 -0.105 0.000 1.341 10 E CA -0.435 55.884 56.400 -0.136 0.000 1.579 10 E CB -1.364 28.262 29.700 -0.124 0.000 1.393 10 E HN 0.455 8.758 8.360 -0.095 0.000 0.438 11 R N 1.614 122.067 120.500 -0.078 0.000 2.472 11 R HA 0.109 4.440 4.340 -0.014 0.000 0.294 11 R C -0.568 175.743 176.300 0.018 0.000 1.243 11 R CA -0.260 55.845 56.100 0.009 0.000 1.023 11 R CB 0.050 30.407 30.300 0.095 0.000 1.157 11 R HN -0.596 7.517 8.270 -0.079 0.110 0.530 12 G N 4.144 112.841 108.800 -0.173 0.000 2.593 12 G HA2 -0.286 3.579 3.960 -0.158 0.000 0.237 12 G HA3 -0.286 3.482 3.960 -0.504 -0.110 0.237 12 G C -1.192 173.240 174.900 -0.780 0.000 1.312 12 G CA -0.391 44.490 45.100 -0.364 0.000 0.896 12 G HN 0.144 8.339 8.290 -0.158 0.000 0.574 13 H N 0.987 119.646 119.070 -0.685 0.000 3.096 13 H HA 0.305 4.479 4.556 -0.638 0.000 0.335 13 H C -1.605 173.509 175.328 -0.356 0.000 0.990 13 H CA -0.583 54.994 56.048 -0.785 0.000 1.393 13 H CB 2.581 31.380 29.762 -1.606 0.000 1.742 13 H HN 0.122 7.851 8.280 -0.742 0.106 0.501 14 R N 4.585 125.103 120.500 0.030 0.000 2.428 14 R HA 0.172 4.953 4.340 0.495 -0.144 0.294 14 R C -1.189 175.454 176.300 0.572 0.000 1.000 14 R CA -0.886 55.450 56.100 0.392 0.000 0.960 14 R CB 1.270 31.798 30.300 0.379 0.000 1.076 14 R HN 0.082 8.304 8.270 -0.080 0.000 0.475 15 C N 4.967 124.613 119.300 0.576 0.000 2.459 15 C HA 0.155 4.894 4.460 0.466 0.000 0.374 15 C C 0.216 175.365 174.990 0.265 0.000 1.241 15 C CA -0.442 58.842 59.018 0.442 0.000 2.352 15 C CB 2.255 30.316 27.740 0.535 0.000 2.490 15 C HN 0.172 8.632 8.230 0.569 0.112 0.583 16 S N 2.459 118.246 115.700 0.145 0.000 2.514 16 S HA 0.054 4.582 4.470 0.098 0.000 0.223 16 S C 0.408 174.990 174.600 -0.031 0.000 1.046 16 S CA 1.968 60.209 58.200 0.068 0.000 0.914 16 S CB 0.275 63.509 63.200 0.056 0.000 0.807 16 S HN 0.471 8.852 8.310 0.119 0.000 0.497 17 D N 2.029 122.320 120.400 -0.182 0.000 2.097 17 D HA -0.167 4.314 4.640 -0.264 0.000 0.195 17 D C 1.010 177.175 176.300 -0.226 0.000 0.989 17 D CA 2.497 56.255 54.000 -0.402 0.000 0.827 17 D CB 0.566 40.625 40.800 -1.235 0.000 0.966 17 D HN 0.041 8.304 8.370 -0.179 0.000 0.456 18 C N -5.757 113.497 119.300 -0.077 0.000 2.406 18 C HA 0.445 4.948 4.460 0.072 0.000 0.343 18 C C 0.498 175.571 174.990 0.138 0.000 1.397 18 C CA 0.010 59.096 59.018 0.113 0.000 2.069 18 C CB 2.211 30.133 27.740 0.302 0.000 2.374 18 C HN -0.416 7.781 8.230 -0.056 0.000 0.545 19 G N 1.425 110.342 108.800 0.195 0.000 2.327 19 G HA2 -0.314 3.987 3.960 0.194 0.000 0.159 19 G HA3 -0.314 3.729 3.960 0.138 0.000 0.159 19 G C -1.080 173.952 174.900 0.220 0.000 1.056 19 G CA -0.323 44.889 45.100 0.187 0.000 0.751 19 G HN -0.174 8.268 8.290 0.253 0.000 0.488 20 K N -1.246 119.336 120.400 0.304 0.000 2.419 20 K HA 0.382 4.795 4.320 0.155 0.000 0.246 20 K C -1.695 175.124 176.600 0.365 0.000 1.037 20 K CA -1.891 54.540 56.287 0.241 0.000 0.982 20 K CB 2.405 34.989 32.500 0.140 0.000 1.283 20 K HN -0.384 8.098 8.250 0.388 0.000 0.500 21 F N -1.785 118.136 119.950 -0.048 0.000 2.599 21 F HA 0.250 5.108 4.527 0.363 -0.114 0.311 21 F C -1.610 174.048 175.800 -0.237 0.000 1.076 21 F CA -1.414 56.630 58.000 0.073 0.000 0.937 21 F CB 3.255 42.253 39.000 -0.003 0.000 1.282 21 F HN 0.010 8.228 8.300 -0.137 0.000 0.460 22 F N 1.626 121.186 119.950 -0.650 0.000 2.715 22 F HA 0.316 4.784 4.527 -0.098 0.000 0.318 22 F C -1.406 174.121 175.800 -0.455 0.000 1.141 22 F CA -0.846 56.968 58.000 -0.309 0.000 0.950 22 F CB 2.424 41.401 39.000 -0.037 0.000 1.374 22 F HN -0.248 7.380 8.300 -1.120 0.000 0.477 23 L N -0.725 120.543 121.223 0.074 0.000 2.694 23 L HA 0.188 4.526 4.340 -0.003 0.000 0.228 23 L C -0.188 176.751 176.870 0.115 0.000 1.048 23 L CA 1.488 56.369 54.840 0.067 0.000 0.887 23 L CB 1.064 43.184 42.059 0.101 0.000 1.265 23 L HN 0.173 8.510 8.230 0.179 0.000 0.492 24 Q N -0.666 119.205 119.800 0.117 0.000 2.360 24 Q HA 0.113 4.486 4.340 0.055 0.000 0.254 24 Q C 0.435 176.429 176.000 -0.010 0.000 0.975 24 Q CA -1.523 54.319 55.803 0.065 0.000 0.912 24 Q CB 0.442 29.218 28.738 0.064 0.000 1.212 24 Q HN -0.095 8.265 8.270 0.150 0.000 0.452 25 A N 6.725 129.454 122.820 -0.152 0.000 1.906 25 A HA -0.485 3.249 4.320 -0.977 0.000 0.222 25 A C 1.295 178.785 177.584 -0.157 0.000 1.282 25 A CA 3.954 55.740 52.037 -0.419 0.000 0.675 25 A CB -0.750 18.048 19.000 -0.336 0.000 0.838 25 A HN 0.802 8.913 8.150 -0.066 0.000 0.469 26 S N -0.729 114.925 115.700 -0.076 0.000 2.369 26 S HA -0.461 3.980 4.470 -0.048 0.000 0.225 26 S C 2.159 176.741 174.600 -0.031 0.000 1.043 26 S CA 3.386 61.562 58.200 -0.040 0.000 1.074 26 S CB -1.066 62.124 63.200 -0.017 0.000 0.962 26 S HN 0.168 8.439 8.310 -0.066 0.000 0.433 27 N N 0.688 119.399 118.700 0.018 0.000 2.272 27 N HA -0.278 4.500 4.740 0.063 0.000 0.185 27 N C 0.971 176.436 175.510 -0.075 0.000 1.014 27 N CA 2.595 55.691 53.050 0.077 0.000 0.870 27 N CB -0.414 38.202 38.487 0.215 0.000 0.975 27 N HN -0.366 8.033 8.380 0.031 0.000 0.433 28 F N -1.059 118.662 119.950 -0.382 0.000 2.293 28 F HA -0.137 3.350 4.527 -1.732 0.000 0.297 28 F C 0.506 176.030 175.800 -0.460 0.000 1.089 28 F CA 2.026 59.548 58.000 -0.796 0.000 1.377 28 F CB 1.061 39.693 39.000 -0.614 0.000 1.051 28 F HN -0.560 7.581 8.300 -0.006 0.155 0.511 29 I N -0.171 120.253 120.570 -0.243 0.000 2.233 29 I HA -0.585 3.402 4.170 -0.304 0.000 0.243 29 I C 1.697 177.669 176.117 -0.241 0.000 1.093 29 I CA 3.672 64.835 61.300 -0.228 0.000 1.380 29 I CB -0.083 37.867 38.000 -0.084 0.000 1.067 29 I HN 0.076 8.109 8.210 -0.102 0.116 0.413 30 Q N -3.994 115.709 119.800 -0.162 0.000 2.561 30 Q HA -0.315 3.955 4.340 -0.116 0.000 0.217 30 Q C 2.175 178.095 176.000 -0.134 0.000 0.980 30 Q CA 2.356 58.088 55.803 -0.117 0.000 0.927 30 Q CB -0.347 28.359 28.738 -0.053 0.000 0.980 30 Q HN -0.138 8.054 8.270 -0.129 0.000 0.525 31 H N -0.892 117.970 119.070 -0.346 0.000 2.476 31 H HA 0.005 4.439 4.556 -0.203 0.000 0.292 31 H C 0.756 175.860 175.328 -0.374 0.000 1.019 31 H CA 2.269 58.109 56.048 -0.346 0.000 1.330 31 H CB 0.546 29.996 29.762 -0.520 0.000 1.451 31 H HN -0.743 7.145 8.280 -0.296 0.214 0.535 32 R N -1.724 118.441 120.500 -0.558 0.000 2.285 32 R HA -0.153 4.015 4.340 -0.286 0.000 0.213 32 R C 1.829 177.972 176.300 -0.262 0.000 1.068 32 R CA 1.650 57.514 56.100 -0.393 0.000 1.004 32 R CB -0.772 29.299 30.300 -0.382 0.000 0.873 32 R HN -0.585 7.267 8.270 -0.537 0.095 0.467 33 R N -2.082 118.245 120.500 -0.290 0.000 2.075 33 R HA -0.144 4.109 4.340 -0.145 0.000 0.226 33 R C 2.493 178.649 176.300 -0.241 0.000 1.114 33 R CA 2.519 58.498 56.100 -0.202 0.000 0.972 33 R CB -0.643 29.563 30.300 -0.157 0.000 0.869 33 R HN -0.608 7.400 8.270 -0.318 0.071 0.437 34 I N -3.244 117.100 120.570 -0.377 0.000 2.229 34 I HA -0.458 3.566 4.170 -0.245 0.000 0.250 34 I C 0.385 176.281 176.117 -0.367 0.000 1.096 34 I CA 3.014 64.076 61.300 -0.397 0.000 1.358 34 I CB -0.421 37.262 38.000 -0.529 0.000 1.047 34 I HN -0.848 7.112 8.210 -0.417 0.000 0.422 35 H N -4.170 114.792 119.070 -0.180 0.000 2.462 35 H HA -0.056 4.441 4.556 -0.100 0.000 0.292 35 H C 0.697 175.969 175.328 -0.095 0.000 1.049 35 H CA 0.748 56.719 56.048 -0.129 0.000 1.334 35 H CB 0.050 29.726 29.762 -0.144 0.000 1.404 35 H HN -0.062 7.781 8.280 -0.702 0.016 0.544 36 T N -1.520 113.026 114.554 -0.014 0.000 2.761 36 T HA -0.218 4.129 4.350 -0.004 0.000 0.287 36 T C -0.030 174.651 174.700 -0.031 0.000 0.931 36 T CA 1.440 63.526 62.100 -0.023 0.000 1.164 36 T CB -0.369 68.472 68.868 -0.045 0.000 0.876 36 T HN -0.267 7.768 8.240 -0.070 0.163 0.534 37 G N 6.683 115.473 108.800 -0.016 0.000 4.259 37 G HA2 -0.039 3.909 3.960 -0.020 0.000 0.131 37 G HA3 -0.039 3.907 3.960 -0.023 0.000 0.131 37 G C -1.742 173.153 174.900 -0.009 0.000 2.033 37 G CA 0.338 45.427 45.100 -0.018 0.000 0.934 37 G HN -0.013 8.272 8.290 -0.007 0.000 0.285 38 E N 2.481 122.679 120.200 -0.004 0.000 2.222 38 E HA 0.296 4.644 4.350 -0.003 0.000 0.272 38 E C -1.227 175.375 176.600 0.003 0.000 0.982 38 E CA -0.555 55.844 56.400 -0.000 0.000 0.842 38 E CB 1.429 31.130 29.700 0.001 0.000 1.144 38 E HN 0.091 8.449 8.360 -0.002 0.000 0.397 39 K N 2.959 123.360 120.400 0.002 0.000 2.371 39 K HA 0.401 4.723 4.320 0.002 0.000 0.251 39 K C -2.188 174.413 176.600 0.002 0.000 0.934 39 K CA -2.858 53.430 56.287 0.001 0.000 0.798 39 K CB 0.072 32.571 32.500 -0.001 0.000 1.204 39 K HN 0.024 8.274 8.250 0.000 0.000 0.427 40 P HA 0.080 4.502 4.420 0.003 0.000 0.271 40 P C -0.557 176.743 177.300 0.001 0.000 1.216 40 P CA -0.449 62.653 63.100 0.002 0.000 0.776 40 P CB 0.354 32.055 31.700 0.001 0.000 0.881 41 S N 3.282 118.983 115.700 0.001 0.000 2.737 41 S HA -0.200 4.271 4.470 0.001 0.000 0.315 41 S C 0.999 175.600 174.600 0.001 0.000 1.236 41 S CA 2.036 60.236 58.200 0.001 0.000 1.093 41 S CB -0.338 62.863 63.200 0.001 0.000 0.832 41 S HN 0.095 8.406 8.310 0.002 0.000 0.507 42 G N 5.832 114.632 108.800 0.000 0.000 1.676 42 G HA2 -0.190 3.770 3.960 0.000 0.000 0.199 42 G HA3 -0.190 3.770 3.960 0.001 0.000 0.199 42 G C -2.856 172.044 174.900 -0.000 0.000 1.990 42 G CA -0.357 44.743 45.100 0.000 0.000 1.393 42 G HN -0.022 8.268 8.290 0.000 0.000 0.449 43 P HA 0.139 4.559 4.420 -0.001 0.000 0.269 43 P C -1.529 175.770 177.300 -0.002 0.000 1.252 43 P CA -0.060 63.039 63.100 -0.001 0.000 0.780 43 P CB -0.167 31.532 31.700 -0.002 0.000 0.829 44 S N 3.747 119.446 115.700 -0.001 0.000 2.638 44 S HA 0.137 4.606 4.470 -0.002 0.000 0.298 44 S C 0.030 174.628 174.600 -0.002 0.000 1.111 44 S CA -0.865 57.334 58.200 -0.002 0.000 1.027 44 S CB 1.669 64.868 63.200 -0.002 0.000 1.064 44 S HN -0.004 8.305 8.310 -0.001 0.000 0.525 45 S N 1.421 117.119 115.700 -0.003 0.000 2.565 45 S HA 0.059 4.527 4.470 -0.003 0.000 0.276 45 S C 0.457 175.056 174.600 -0.002 0.000 1.326 45 S CA 0.276 58.475 58.200 -0.003 0.000 1.045 45 S CB 0.560 63.757 63.200 -0.004 0.000 0.918 45 S HN 0.174 8.482 8.310 -0.003 0.000 0.505 46 G N 0.000 108.799 108.800 -0.002 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.289 8.290 -0.002 0.000 0.925