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 1s1i_1_S DATA FIRST_RESID 4 DATA SEQUENCE EIDSFSGAKI YPGRGTLFVR GDSKIFRFQN SKSASLFKQR KNPRRIAWTV DATA SEQUENCE LFR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.563 176.600 -0.062 0.000 1.382 4 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 4 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 5 I N -1.415 119.097 120.570 -0.098 0.000 2.689 5 I HA 0.580 4.750 4.170 -0.000 0.000 0.299 5 I C -0.252 175.803 176.117 -0.103 0.000 1.059 5 I CA -0.832 60.415 61.300 -0.088 0.000 1.055 5 I CB 1.622 39.565 38.000 -0.095 0.000 1.243 5 I HN 0.191 nan 8.210 nan 0.000 0.425 6 D N 3.861 124.229 120.400 -0.055 0.000 2.414 6 D HA 0.146 4.786 4.640 -0.000 0.000 0.242 6 D C 0.403 176.649 176.300 -0.091 0.000 1.129 6 D CA 0.329 54.312 54.000 -0.028 0.000 0.885 6 D CB 1.366 42.197 40.800 0.051 0.000 1.198 6 D HN 0.679 nan 8.370 nan 0.000 0.437 7 S N 1.365 116.993 115.700 -0.120 0.000 2.383 7 S HA 0.379 4.849 4.470 -0.000 0.000 0.227 7 S C -0.158 174.133 174.600 -0.516 0.000 1.261 7 S CA -0.611 57.427 58.200 -0.271 0.000 1.262 7 S CB -0.118 62.893 63.200 -0.316 0.000 0.992 7 S HN 0.425 nan 8.310 nan 0.000 0.491 8 F N -0.007 119.931 119.950 -0.021 0.000 1.788 8 F HA 0.378 4.905 4.527 -0.000 0.000 0.235 8 F C 1.186 177.010 175.800 0.040 0.000 1.248 8 F CA 0.009 58.032 58.000 0.038 0.000 1.301 8 F CB -0.278 38.776 39.000 0.090 0.000 1.951 8 F HN 0.399 nan 8.300 nan 0.000 0.199 9 S N -0.157 115.694 115.700 0.251 0.000 2.641 9 S HA 0.658 5.127 4.470 -0.000 0.000 0.261 9 S C 0.020 174.639 174.600 0.032 0.000 1.257 9 S CA 0.342 58.606 58.200 0.107 0.000 0.983 9 S CB 0.792 64.060 63.200 0.114 0.000 0.990 9 S HN 0.552 nan 8.310 nan 0.000 0.572 10 G N -1.074 107.711 108.800 -0.025 0.000 2.733 10 G HA2 0.825 4.784 3.960 -0.000 0.000 0.288 10 G HA3 0.825 4.784 3.960 -0.000 0.000 0.288 10 G C -0.424 174.475 174.900 -0.001 0.000 1.373 10 G CA 0.045 45.126 45.100 -0.031 0.000 0.895 10 G HN 1.599 nan 8.290 nan 0.000 0.479 11 A N -0.469 122.351 122.820 0.000 0.000 3.579 11 A HA 0.406 4.726 4.320 -0.000 0.000 0.147 11 A C -0.437 177.134 177.584 -0.022 0.000 1.300 11 A CA 0.577 52.623 52.037 0.015 0.000 1.179 11 A CB -0.855 18.169 19.000 0.040 0.000 0.832 11 A HN 1.648 nan 8.150 nan 0.000 0.399 12 K N 0.247 120.615 120.400 -0.053 0.000 2.350 12 K HA 0.895 5.214 4.320 -0.000 0.000 0.241 12 K C -1.116 175.413 176.600 -0.117 0.000 0.994 12 K CA -0.709 55.529 56.287 -0.081 0.000 0.839 12 K CB 2.072 34.509 32.500 -0.105 0.000 1.244 12 K HN 0.708 nan 8.250 nan 0.000 0.443 13 I N 2.265 122.787 120.570 -0.079 0.000 2.465 13 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 13 I C -0.688 175.430 176.117 0.001 0.000 1.014 13 I CA -1.266 60.023 61.300 -0.019 0.000 1.093 13 I CB 1.130 39.177 38.000 0.079 0.000 1.267 13 I HN 0.543 nan 8.210 nan 0.000 0.431 14 Y N 6.615 126.937 120.300 0.038 0.000 2.861 14 Y HA -0.034 4.516 4.550 -0.000 0.000 0.344 14 Y C -1.339 174.577 175.900 0.025 0.000 1.272 14 Y CA -1.077 57.042 58.100 0.032 0.000 1.502 14 Y CB -0.466 38.016 38.460 0.037 0.000 1.333 14 Y HN 0.467 nan 8.280 nan 0.000 0.634 15 P HA -0.085 nan 4.420 nan 0.000 0.216 15 P C 1.064 178.423 177.300 0.098 0.000 1.153 15 P CA 2.171 65.336 63.100 0.109 0.000 0.848 15 P CB 0.224 31.970 31.700 0.078 0.000 0.787 16 G N -2.497 106.364 108.800 0.102 0.000 3.441 16 G HA2 0.155 4.115 3.960 -0.000 0.000 0.263 16 G HA3 0.155 4.115 3.960 -0.000 0.000 0.263 16 G C 0.617 175.537 174.900 0.034 0.000 1.014 16 G CA -0.102 45.031 45.100 0.055 0.000 0.833 16 G HN 0.092 nan 8.290 nan 0.000 0.514 17 R N -0.789 119.737 120.500 0.044 0.000 3.029 17 R HA 0.691 5.030 4.340 -0.000 0.000 0.239 17 R C -0.177 176.167 176.300 0.073 0.000 1.351 17 R CA 0.049 56.133 56.100 -0.026 0.000 1.052 17 R CB 1.808 31.964 30.300 -0.239 0.000 1.354 17 R HN 0.407 nan 8.270 nan 0.000 0.499 18 G N 0.954 109.794 108.800 0.067 0.000 3.055 18 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 18 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 18 G C -0.619 174.377 174.900 0.159 0.000 1.087 18 G CA -0.751 44.452 45.100 0.172 0.000 0.779 18 G HN 0.454 nan 8.290 nan 0.000 0.599 19 T N 1.490 116.188 114.554 0.241 0.000 2.884 19 T HA 0.804 5.154 4.350 -0.000 0.000 0.277 19 T C 0.531 175.349 174.700 0.198 0.000 0.976 19 T CA -0.093 62.137 62.100 0.217 0.000 0.956 19 T CB 1.089 70.149 68.868 0.321 0.000 1.113 19 T HN 1.289 nan 8.240 nan 0.000 0.554 20 L N -0.132 121.128 121.223 0.061 0.000 2.439 20 L HA 0.768 5.108 4.340 -0.000 0.000 0.270 20 L C -1.251 175.521 176.870 -0.164 0.000 0.972 20 L CA -0.951 53.884 54.840 -0.009 0.000 0.836 20 L CB 0.943 42.974 42.059 -0.046 0.000 1.255 20 L HN 0.404 nan 8.230 nan 0.000 0.404 21 F N 1.952 121.942 119.950 0.067 0.000 2.572 21 F HA 0.790 5.317 4.527 -0.000 0.000 0.342 21 F C -0.226 175.556 175.800 -0.029 0.000 1.064 21 F CA -0.647 57.391 58.000 0.063 0.000 1.008 21 F CB 2.305 41.388 39.000 0.138 0.000 1.303 21 F HN 0.294 nan 8.300 nan 0.000 0.492 22 V N 3.765 123.957 119.914 0.463 0.000 2.680 22 V HA 0.595 4.714 4.120 -0.000 0.000 0.309 22 V C -0.693 175.519 176.094 0.196 0.000 1.052 22 V CA -0.551 61.854 62.300 0.175 0.000 0.908 22 V CB 1.714 33.598 31.823 0.101 0.000 1.001 22 V HN 0.710 nan 8.190 nan 0.000 0.431 23 R N 3.359 123.898 120.500 0.065 0.000 2.700 23 R HA 0.493 4.833 4.340 -0.000 0.000 0.253 23 R C 1.318 177.638 176.300 0.032 0.000 1.091 23 R CA -0.087 56.042 56.100 0.049 0.000 1.104 23 R CB 0.982 31.300 30.300 0.029 0.000 1.202 23 R HN 0.945 nan 8.270 nan 0.000 0.532 24 G N 1.170 109.986 108.800 0.027 0.000 3.248 24 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.228 24 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.228 24 G C 0.132 175.039 174.900 0.011 0.000 1.100 24 G CA 1.062 46.173 45.100 0.019 0.000 0.750 24 G HN 0.548 nan 8.290 nan 0.000 1.046 25 D N -0.324 120.079 120.400 0.005 0.000 2.358 25 D HA 0.378 5.018 4.640 -0.000 0.000 0.244 25 D C 0.543 176.831 176.300 -0.019 0.000 1.163 25 D CA -0.152 53.846 54.000 -0.004 0.000 0.945 25 D CB 1.135 41.933 40.800 -0.003 0.000 1.152 25 D HN 0.200 nan 8.370 nan 0.000 0.451 26 S N 0.656 116.335 115.700 -0.034 0.000 2.546 26 S HA 0.197 4.667 4.470 -0.000 0.000 0.290 26 S C -0.345 174.199 174.600 -0.093 0.000 1.262 26 S CA 0.178 58.335 58.200 -0.071 0.000 1.083 26 S CB -0.509 62.642 63.200 -0.082 0.000 0.859 26 S HN 0.458 nan 8.310 nan 0.000 0.495 27 K N 3.711 124.032 120.400 -0.132 0.000 2.870 27 K HA 0.476 4.796 4.320 -0.000 0.000 0.290 27 K C -1.447 175.043 176.600 -0.184 0.000 1.070 27 K CA -1.151 55.044 56.287 -0.152 0.000 0.843 27 K CB 0.200 32.666 32.500 -0.057 0.000 1.475 27 K HN 0.385 nan 8.250 nan 0.000 0.359 28 I N 0.074 120.524 120.570 -0.200 0.000 8.252 28 I HA -0.211 3.958 4.170 -0.000 0.000 0.147 28 I C -0.875 175.018 176.117 -0.374 0.000 1.853 28 I CA -0.155 61.022 61.300 -0.206 0.000 2.037 28 I CB -1.120 36.791 38.000 -0.147 0.000 3.797 28 I HN 0.809 nan 8.210 nan 0.000 0.169 29 F N 5.531 125.371 119.950 -0.183 0.000 2.982 29 F HA 0.530 5.057 4.527 -0.000 0.000 0.227 29 F C 1.615 177.215 175.800 -0.333 0.000 1.432 29 F CA -0.050 57.828 58.000 -0.202 0.000 0.946 29 F CB 0.206 39.103 39.000 -0.171 0.000 1.994 29 F HN 0.381 nan 8.300 nan 0.000 0.462 30 R N -0.548 120.007 120.500 0.090 0.000 2.527 30 R HA 0.473 4.812 4.340 -0.000 0.000 0.236 30 R C -1.588 174.369 176.300 -0.572 0.000 1.257 30 R CA -0.351 55.675 56.100 -0.123 0.000 1.088 30 R CB 0.141 30.449 30.300 0.013 0.000 1.396 30 R HN 0.264 nan 8.270 nan 0.000 0.571 31 F N -1.312 118.727 119.950 0.148 0.000 2.645 31 F HA 0.167 4.694 4.527 -0.000 0.000 0.310 31 F C 1.162 177.051 175.800 0.149 0.000 1.102 31 F CA -0.711 57.375 58.000 0.144 0.000 0.952 31 F CB 1.762 40.841 39.000 0.131 0.000 1.326 31 F HN 0.419 nan 8.300 nan 0.000 0.456 32 Q N 0.700 120.751 119.800 0.418 0.000 2.096 32 Q HA 0.144 4.484 4.340 -0.000 0.000 0.197 32 Q C -0.224 176.001 176.000 0.375 0.000 0.964 32 Q CA 1.522 57.547 55.803 0.369 0.000 0.838 32 Q CB 0.316 29.235 28.738 0.301 0.000 0.906 32 Q HN 0.813 nan 8.270 nan 0.000 0.444 33 N N -2.225 116.647 118.700 0.286 0.000 3.439 33 N HA -0.005 4.735 4.740 -0.000 0.000 0.285 33 N C -2.000 173.492 175.510 -0.030 0.000 1.386 33 N CA -0.337 52.784 53.050 0.118 0.000 0.824 33 N CB 0.972 39.495 38.487 0.059 0.000 1.632 33 N HN -0.076 nan 8.380 nan 0.000 0.421 34 S N 0.700 116.346 115.700 -0.090 0.000 2.414 34 S HA 0.333 4.803 4.470 -0.000 0.000 0.290 34 S C -0.340 174.224 174.600 -0.061 0.000 1.160 34 S CA 0.592 58.702 58.200 -0.150 0.000 1.069 34 S CB -0.360 62.767 63.200 -0.122 0.000 1.012 34 S HN 0.438 nan 8.310 nan 0.000 0.510 35 K N 2.206 122.577 120.400 -0.048 0.000 2.650 35 K HA 0.087 4.407 4.320 -0.000 0.000 0.308 35 K C -0.366 176.254 176.600 0.033 0.000 2.561 35 K CA -0.436 55.861 56.287 0.017 0.000 1.337 35 K CB -0.603 31.941 32.500 0.073 0.000 3.236 35 K HN 0.389 nan 8.250 nan 0.000 0.678 36 S N 1.341 117.108 115.700 0.110 0.000 2.507 36 S HA 0.426 4.896 4.470 -0.000 0.000 0.299 36 S C 0.323 175.038 174.600 0.192 0.000 1.214 36 S CA 0.653 58.966 58.200 0.188 0.000 1.137 36 S CB 0.236 63.597 63.200 0.269 0.000 1.009 36 S HN 0.592 nan 8.310 nan 0.000 0.512 37 A N 3.409 126.283 122.820 0.090 0.000 3.459 37 A HA 0.047 4.367 4.320 -0.000 0.000 0.107 37 A C 1.715 179.290 177.584 -0.016 0.000 1.325 37 A CA 0.237 52.140 52.037 -0.223 0.000 1.399 37 A CB -1.342 17.240 19.000 -0.697 0.000 1.167 37 A HN 0.877 nan 8.150 nan 0.000 0.528 38 S N 1.022 116.674 115.700 -0.079 0.000 2.400 38 S HA -0.102 4.368 4.470 -0.000 0.000 0.232 38 S C 1.875 176.473 174.600 -0.003 0.000 1.025 38 S CA 1.555 59.733 58.200 -0.037 0.000 0.993 38 S CB -0.695 62.474 63.200 -0.052 0.000 0.808 38 S HN 1.050 nan 8.310 nan 0.000 0.478 39 L N -0.379 120.857 121.223 0.022 0.000 2.046 39 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 39 L C 2.376 179.246 176.870 -0.000 0.000 1.077 39 L CA 1.849 56.701 54.840 0.019 0.000 0.747 39 L CB -0.399 41.693 42.059 0.055 0.000 0.896 39 L HN 0.385 nan 8.230 nan 0.000 0.432 40 F N 0.676 120.590 119.950 -0.061 0.000 2.186 40 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 40 F C 2.562 178.299 175.800 -0.105 0.000 1.090 40 F CA 1.510 59.423 58.000 -0.146 0.000 1.307 40 F CB -0.215 38.649 39.000 -0.226 0.000 1.019 40 F HN -0.035 nan 8.300 nan 0.000 0.489 41 K N 1.586 122.025 120.400 0.066 0.000 2.032 41 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 41 K C 0.297 176.813 176.600 -0.140 0.000 1.048 41 K CA 1.376 57.667 56.287 0.006 0.000 0.927 41 K CB -0.857 31.655 32.500 0.020 0.000 0.712 41 K HN 0.585 nan 8.250 nan 0.000 0.441 42 Q N 1.498 121.219 119.800 -0.131 0.000 2.337 42 Q HA 0.097 4.437 4.340 -0.000 0.000 0.270 42 Q C -0.860 174.991 176.000 -0.248 0.000 1.002 42 Q CA -0.202 55.515 55.803 -0.144 0.000 0.888 42 Q CB 0.381 29.061 28.738 -0.097 0.000 1.222 42 Q HN -0.016 nan 8.270 nan 0.000 0.400 43 R N 2.238 122.597 120.500 -0.233 0.000 2.399 43 R HA 0.152 4.492 4.340 -0.000 0.000 0.324 43 R C -0.642 175.518 176.300 -0.233 0.000 1.030 43 R CA 0.070 55.985 56.100 -0.307 0.000 0.984 43 R CB 0.211 30.389 30.300 -0.203 0.000 0.961 43 R HN 0.493 nan 8.270 nan 0.000 0.433 44 K N 1.991 122.218 120.400 -0.289 0.000 2.546 44 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 44 K C -1.481 175.061 176.600 -0.098 0.000 0.937 44 K CA -0.684 55.518 56.287 -0.141 0.000 0.833 44 K CB 1.453 33.898 32.500 -0.091 0.000 1.378 44 K HN 0.294 nan 8.250 nan 0.000 0.432 45 N N 3.804 122.512 118.700 0.013 0.000 2.372 45 N HA 0.317 5.056 4.740 -0.000 0.000 0.291 45 N C -2.226 173.375 175.510 0.151 0.000 1.024 45 N CA -1.913 51.205 53.050 0.113 0.000 0.873 45 N CB 1.789 40.347 38.487 0.118 0.000 1.206 45 N HN 0.322 nan 8.380 nan 0.000 0.486 46 P HA -0.075 nan 4.420 nan 0.000 0.220 46 P C 0.400 177.813 177.300 0.187 0.000 1.148 46 P CA 0.929 64.153 63.100 0.207 0.000 0.803 46 P CB 0.407 32.283 31.700 0.293 0.000 0.782 47 R N 0.161 120.763 120.500 0.170 0.000 3.701 47 R HA 0.169 4.508 4.340 -0.000 0.000 0.210 47 R C 0.741 177.150 176.300 0.181 0.000 1.598 47 R CA 0.233 56.411 56.100 0.130 0.000 1.427 47 R CB -0.720 29.604 30.300 0.040 0.000 1.339 47 R HN 0.013 nan 8.270 nan 0.000 0.720 48 R N 1.790 122.514 120.500 0.374 0.000 1.961 48 R HA 0.020 4.360 4.340 -0.000 0.000 0.056 48 R C -0.593 175.914 176.300 0.345 0.000 0.825 48 R CA 0.020 56.329 56.100 0.348 0.000 3.086 48 R CB 0.133 30.531 30.300 0.165 0.000 1.119 48 R HN 0.345 nan 8.270 nan 0.000 0.539 49 I N 0.814 121.469 120.570 0.142 0.000 2.389 49 I HA 0.775 4.945 4.170 -0.000 0.000 0.288 49 I C 0.543 176.420 176.117 -0.400 0.000 0.999 49 I CA -0.092 61.143 61.300 -0.108 0.000 1.129 49 I CB 0.541 38.516 38.000 -0.042 0.000 1.288 49 I HN 0.377 nan 8.210 nan 0.000 0.444 50 A N 6.336 128.770 122.820 -0.643 0.000 6.182 50 A HA -0.281 4.038 4.320 -0.000 0.000 0.285 50 A C 0.067 177.296 177.584 -0.591 0.000 1.979 50 A CA 1.015 52.731 52.037 -0.534 0.000 0.740 50 A CB -1.470 17.429 19.000 -0.169 0.000 1.172 50 A HN 1.124 nan 8.150 nan 0.000 0.388 51 W N 1.020 122.138 121.300 -0.303 0.000 2.591 51 W HA 0.413 5.073 4.660 -0.000 0.000 0.330 51 W C -0.679 175.824 176.519 -0.026 0.000 1.435 51 W CA 1.135 58.404 57.345 -0.127 0.000 1.350 51 W CB 0.029 29.466 29.460 -0.038 0.000 1.434 51 W HN 0.794 nan 8.180 nan 0.000 0.553 52 T N 4.932 118.775 114.554 -1.186 0.000 2.912 52 T HA 0.107 4.457 4.350 -0.000 0.000 0.299 52 T C 0.788 174.794 174.700 -1.156 0.000 1.052 52 T CA -0.819 60.792 62.100 -0.813 0.000 0.996 52 T CB 2.273 71.006 68.868 -0.226 0.000 1.070 52 T HN 0.211 nan 8.240 nan 0.000 0.465 53 V N 2.722 122.231 119.914 -0.675 0.000 2.407 53 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 53 V C 2.363 178.306 176.094 -0.251 0.000 1.055 53 V CA 1.471 63.554 62.300 -0.362 0.000 1.049 53 V CB -0.616 31.163 31.823 -0.075 0.000 0.662 53 V HN 0.760 nan 8.190 nan 0.000 0.455 54 L N -1.256 119.851 121.223 -0.193 0.000 2.131 54 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 54 L C 1.314 178.107 176.870 -0.129 0.000 1.092 54 L CA 0.866 55.637 54.840 -0.116 0.000 0.759 54 L CB -0.086 41.935 42.059 -0.062 0.000 0.903 54 L HN 0.326 nan 8.230 nan 0.000 0.435 55 F N 1.883 121.640 119.950 -0.322 0.000 2.496 55 F HA 0.222 4.749 4.527 -0.000 0.000 0.344 55 F C 1.110 176.782 175.800 -0.213 0.000 1.155 55 F CA -0.015 57.821 58.000 -0.273 0.000 1.302 55 F CB 0.302 39.084 39.000 -0.363 0.000 1.159 55 F HN 0.324 nan 8.300 nan 0.000 0.595 56 R N 0.000 119.905 120.500 -0.992 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 55.843 56.100 -0.429 0.000 0.000 56 R CB 0.000 30.379 30.300 0.131 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000