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 2eoo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE RPYGCNECGK NFGRHSHLIE HLKRHFREKS 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.775 116.474 115.700 -0.001 0.000 2.614 2 S HA 0.201 4.670 4.470 -0.001 0.000 0.275 2 S C -1.518 173.081 174.600 -0.002 0.000 1.161 2 S CA 0.162 58.361 58.200 -0.001 0.000 0.969 2 S CB 1.514 64.714 63.200 -0.001 0.000 1.059 2 S HN -0.004 8.305 8.310 -0.002 0.000 0.482 3 S N 3.862 119.561 115.700 -0.002 0.000 2.538 3 S HA 0.210 4.678 4.470 -0.003 0.000 0.288 3 S C 0.905 175.504 174.600 -0.002 0.000 1.108 3 S CA -0.086 58.112 58.200 -0.002 0.000 0.971 3 S CB 1.429 64.628 63.200 -0.002 0.000 1.041 3 S HN 0.340 8.649 8.310 -0.002 0.000 0.483 4 G N 6.259 115.057 108.800 -0.003 0.000 2.779 4 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.230 4 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.230 4 G C -0.462 174.436 174.900 -0.003 0.000 1.243 4 G CA 0.755 45.853 45.100 -0.003 0.000 0.769 4 G HN 0.653 8.941 8.290 -0.003 0.000 0.516 5 S N 0.286 115.984 115.700 -0.002 0.000 3.425 5 S HA -0.439 4.030 4.470 -0.002 0.000 0.377 5 S C -1.022 173.577 174.600 -0.002 0.000 0.989 5 S CA 1.292 59.491 58.200 -0.002 0.000 1.183 5 S CB -0.856 62.342 63.200 -0.002 0.000 0.908 5 S HN -0.125 8.065 8.310 -0.002 0.119 0.472 6 S N -0.782 114.917 115.700 -0.002 0.000 2.546 6 S HA 0.200 4.668 4.470 -0.002 0.000 0.274 6 S C -0.530 174.070 174.600 -0.000 0.000 1.121 6 S CA -0.350 57.848 58.200 -0.002 0.000 0.887 6 S CB 2.491 65.689 63.200 -0.003 0.000 1.094 6 S HN -0.414 7.881 8.310 -0.002 0.014 0.474 7 G N 2.671 111.471 108.800 0.001 0.000 4.740 7 G HA2 0.333 4.295 3.960 0.003 0.000 0.290 7 G HA3 0.333 4.295 3.960 0.003 0.000 0.290 7 G C -0.399 174.503 174.900 0.004 0.000 1.333 7 G CA 0.386 45.487 45.100 0.003 0.000 0.923 7 G HN 0.390 8.679 8.290 -0.000 0.000 0.559 8 S N 0.712 116.415 115.700 0.005 0.000 3.429 8 S HA 0.327 4.803 4.470 0.009 0.000 0.237 8 S C 0.720 175.327 174.600 0.012 0.000 1.037 8 S CA 0.364 58.568 58.200 0.008 0.000 0.806 8 S CB 1.499 64.701 63.200 0.004 0.000 0.882 8 S HN 0.131 8.443 8.310 0.003 0.000 0.556 9 G N 0.912 109.718 108.800 0.010 0.000 2.373 9 G HA2 -0.049 3.918 3.960 0.012 0.000 0.250 9 G HA3 -0.049 3.923 3.960 0.020 0.000 0.250 9 G C -2.124 172.784 174.900 0.013 0.000 1.304 9 G CA -0.373 44.736 45.100 0.014 0.000 0.948 9 G HN -0.573 7.721 8.290 0.006 0.000 0.474 10 E N 1.661 121.873 120.200 0.020 0.000 2.222 10 E HA 0.202 4.557 4.350 0.007 0.000 0.267 10 E C -1.225 175.397 176.600 0.036 0.000 0.884 10 E CA -0.475 55.936 56.400 0.017 0.000 0.764 10 E CB 1.686 31.392 29.700 0.010 0.000 1.169 10 E HN 0.092 8.468 8.360 0.027 0.000 0.413 11 R N 4.338 124.853 120.500 0.026 0.000 2.547 11 R HA 0.490 5.040 4.340 0.110 -0.144 0.280 11 R C -1.947 174.371 176.300 0.030 0.000 1.630 11 R CA -2.003 54.129 56.100 0.054 0.000 1.470 11 R CB 0.189 30.500 30.300 0.019 0.000 1.178 11 R HN 0.283 8.558 8.270 0.007 0.000 0.591 12 P HA -0.138 4.224 4.420 -0.096 0.000 0.215 12 P C -0.282 176.947 177.300 -0.118 0.000 1.157 12 P CA 0.976 63.994 63.100 -0.136 0.000 0.859 12 P CB 0.538 32.049 31.700 -0.315 0.000 0.786 13 Y N 0.263 120.630 120.300 0.111 0.000 2.683 13 Y HA -0.191 4.445 4.550 0.142 0.000 0.355 13 Y C -0.897 175.112 175.900 0.182 0.000 1.199 13 Y CA 0.155 58.356 58.100 0.168 0.000 1.654 13 Y CB -1.952 36.644 38.460 0.227 0.000 1.361 13 Y HN -0.475 7.848 8.280 0.073 0.000 0.493 14 G N 1.465 110.392 108.800 0.212 0.000 2.671 14 G HA2 0.078 4.269 3.960 0.098 0.000 0.318 14 G HA3 0.078 4.080 3.960 0.070 0.000 0.318 14 G C -1.200 173.805 174.900 0.175 0.000 1.250 14 G CA -0.938 44.244 45.100 0.137 0.000 1.028 14 G HN -0.302 8.081 8.290 0.155 0.000 0.501 15 C N 5.355 124.808 119.300 0.255 0.000 2.665 15 C HA -0.117 4.518 4.460 0.291 0.000 0.416 15 C C 0.557 175.662 174.990 0.191 0.000 1.305 15 C CA -0.377 58.823 59.018 0.303 0.000 1.903 15 C CB 1.894 29.954 27.740 0.533 0.000 2.704 15 C HN 0.582 8.906 8.230 0.280 0.075 0.629 16 N N 5.609 124.404 118.700 0.157 0.000 2.482 16 N HA -0.018 4.766 4.740 0.073 0.000 0.179 16 N C 0.934 176.475 175.510 0.051 0.000 1.039 16 N CA 1.811 54.914 53.050 0.088 0.000 0.884 16 N CB 0.042 38.569 38.487 0.067 0.000 1.113 16 N HN 0.583 9.069 8.380 0.178 0.000 0.440 17 E N -0.622 119.604 120.200 0.044 0.000 2.113 17 E HA -0.264 4.046 4.350 -0.067 0.000 0.210 17 E C 1.040 177.540 176.600 -0.166 0.000 1.040 17 E CA 2.289 58.630 56.400 -0.098 0.000 0.847 17 E CB -0.029 29.537 29.700 -0.223 0.000 0.755 17 E HN 0.201 8.625 8.360 0.106 0.000 0.459 18 C N -6.084 113.151 119.300 -0.109 0.000 2.553 18 C HA 0.236 4.650 4.460 -0.076 0.000 0.447 18 C C 0.405 175.423 174.990 0.048 0.000 1.351 18 C CA -1.309 57.687 59.018 -0.037 0.000 2.354 18 C CB 2.370 30.132 27.740 0.036 0.000 2.905 18 C HN -0.593 7.655 8.230 0.023 -0.004 0.554 19 G N 2.335 111.196 108.800 0.102 0.000 2.462 19 G HA2 -0.200 3.978 3.960 0.055 0.000 0.124 19 G HA3 -0.200 3.776 3.960 0.028 0.000 0.124 19 G C -1.363 173.543 174.900 0.011 0.000 1.062 19 G CA -0.135 44.997 45.100 0.054 0.000 0.764 19 G HN -0.245 8.154 8.290 0.182 0.000 0.485 20 K N -1.160 119.250 120.400 0.017 0.000 2.166 20 K HA 0.217 4.380 4.320 -0.262 0.000 0.245 20 K C -1.624 174.731 176.600 -0.409 0.000 0.967 20 K CA -1.938 54.194 56.287 -0.259 0.000 0.863 20 K CB 2.578 34.808 32.500 -0.450 0.000 1.107 20 K HN -0.216 8.128 8.250 0.157 0.000 0.436 21 N N -1.410 116.823 118.700 -0.777 0.000 2.469 21 N HA 0.868 5.639 4.740 -0.274 -0.196 0.286 21 N C -0.835 173.968 175.510 -1.179 0.000 1.275 21 N CA -0.907 51.775 53.050 -0.613 0.000 0.790 21 N CB 4.090 42.416 38.487 -0.268 0.000 1.446 21 N HN 0.028 7.908 8.380 -0.833 0.000 0.501 22 F N -3.606 116.400 119.950 0.094 0.000 2.773 22 F HA 0.191 4.785 4.527 0.111 0.000 0.314 22 F C -0.721 175.183 175.800 0.173 0.000 1.160 22 F CA -0.232 57.844 58.000 0.128 0.000 0.920 22 F CB 3.392 42.466 39.000 0.124 0.000 1.323 22 F HN 0.022 8.385 8.300 0.106 0.000 0.457 23 G N -1.590 107.405 108.800 0.324 0.000 3.453 23 G HA2 0.150 4.262 3.960 0.254 0.000 0.263 23 G HA3 0.150 4.187 3.960 0.127 0.000 0.263 23 G C -0.670 174.290 174.900 0.100 0.000 1.060 23 G CA -0.501 44.720 45.100 0.202 0.000 0.793 23 G HN 0.498 9.012 8.290 0.373 0.000 0.532 24 R N -2.583 117.887 120.500 -0.050 0.000 2.799 24 R HA 0.221 4.489 4.340 -0.121 0.000 0.270 24 R C -1.313 174.503 176.300 -0.806 0.000 1.010 24 R CA -1.165 54.734 56.100 -0.335 0.000 0.916 24 R CB 3.086 32.980 30.300 -0.678 0.000 1.228 24 R HN -0.686 7.558 8.270 0.067 0.066 0.469 25 H N 2.029 120.580 119.070 -0.865 0.000 2.333 25 H HA -0.111 3.188 4.556 -2.096 0.000 0.302 25 H C 1.477 176.486 175.328 -0.533 0.000 1.075 25 H CA 3.753 59.197 56.048 -1.007 0.000 1.348 25 H CB 0.288 29.827 29.762 -0.372 0.000 1.393 25 H HN 0.515 8.624 8.280 -0.285 0.000 0.509 26 S N -1.281 114.181 115.700 -0.397 0.000 2.355 26 S HA -0.337 3.890 4.470 -0.406 0.000 0.222 26 S C 1.521 175.950 174.600 -0.285 0.000 1.031 26 S CA 4.212 62.228 58.200 -0.306 0.000 0.993 26 S CB -0.563 62.579 63.200 -0.097 0.000 0.859 26 S HN 0.152 8.328 8.310 -0.224 0.000 0.453 27 H N 0.520 119.343 119.070 -0.411 0.000 2.362 27 H HA -0.304 4.017 4.556 -0.392 0.000 0.294 27 H C 2.465 177.228 175.328 -0.943 0.000 1.113 27 H CA 2.773 58.507 56.048 -0.524 0.000 1.253 27 H CB -0.156 29.394 29.762 -0.353 0.000 1.363 27 H HN 0.107 8.322 8.280 -0.107 0.000 0.494 28 L N -1.598 119.185 121.223 -0.733 0.000 2.005 28 L HA -0.260 3.400 4.340 -1.134 0.000 0.207 28 L C 1.113 177.762 176.870 -0.368 0.000 1.072 28 L CA 2.939 57.397 54.840 -0.637 0.000 0.744 28 L CB -0.205 41.722 42.059 -0.220 0.000 0.895 28 L HN -0.723 7.148 8.230 -0.581 0.011 0.433 29 I N -0.943 119.398 120.570 -0.382 0.000 2.068 29 I HA -0.603 3.432 4.170 -0.226 0.000 0.238 29 I C 2.416 178.396 176.117 -0.229 0.000 1.046 29 I CA 3.221 64.350 61.300 -0.285 0.000 1.306 29 I CB -1.789 36.021 38.000 -0.317 0.000 1.023 29 I HN -0.712 7.140 8.210 -0.501 0.057 0.399 30 E N -2.130 117.930 120.200 -0.233 0.000 2.114 30 E HA -0.441 3.822 4.350 -0.146 0.000 0.199 30 E C 2.594 179.083 176.600 -0.186 0.000 1.008 30 E CA 2.744 59.034 56.400 -0.183 0.000 0.810 30 E CB -0.599 28.996 29.700 -0.175 0.000 0.739 30 E HN -0.166 8.038 8.360 -0.260 0.000 0.456 31 H N 0.321 119.186 119.070 -0.342 0.000 2.321 31 H HA -0.208 4.214 4.556 -0.222 0.000 0.300 31 H C 2.608 177.756 175.328 -0.300 0.000 1.087 31 H CA 2.851 58.722 56.048 -0.294 0.000 1.319 31 H CB 0.012 29.558 29.762 -0.360 0.000 1.379 31 H HN -0.729 7.297 8.280 -0.283 0.084 0.501 32 L N -1.289 119.659 121.223 -0.458 0.000 2.187 32 L HA -0.370 3.545 4.340 -0.707 0.000 0.213 32 L C 1.901 178.584 176.870 -0.311 0.000 1.100 32 L CA 2.809 57.391 54.840 -0.430 0.000 0.765 32 L CB -0.594 41.391 42.059 -0.123 0.000 0.904 32 L HN 0.374 8.472 8.230 -0.220 0.000 0.437 33 K N -1.892 118.378 120.400 -0.216 0.000 2.107 33 K HA -0.441 3.897 4.320 0.030 0.000 0.211 33 K C 2.581 179.139 176.600 -0.071 0.000 1.049 33 K CA 2.921 59.163 56.287 -0.075 0.000 0.927 33 K CB -1.030 31.424 32.500 -0.077 0.000 0.714 33 K HN -0.426 7.547 8.250 -0.228 0.141 0.452 34 R N -2.171 118.191 120.500 -0.230 0.000 2.096 34 R HA -0.360 3.927 4.340 -0.089 0.000 0.229 34 R C 1.862 178.125 176.300 -0.062 0.000 1.134 34 R CA 3.208 59.202 56.100 -0.176 0.000 0.917 34 R CB -0.159 29.988 30.300 -0.255 0.000 0.832 34 R HN -0.482 7.569 8.270 -0.350 0.009 0.430 35 H N -2.354 116.676 119.070 -0.067 0.000 2.267 35 H HA -0.265 4.281 4.556 -0.016 0.000 0.291 35 H C 1.880 177.241 175.328 0.056 0.000 1.094 35 H CA 1.674 57.716 56.048 -0.011 0.000 1.227 35 H CB -0.252 29.499 29.762 -0.018 0.000 1.351 35 H HN -0.400 7.400 8.280 -0.800 0.000 0.483 36 F N -0.102 119.877 119.950 0.049 0.000 2.065 36 F HA -0.353 4.192 4.527 0.030 0.000 0.298 36 F C 0.501 176.302 175.800 0.001 0.000 1.112 36 F CA 1.725 59.734 58.000 0.015 0.000 1.212 36 F CB 0.378 39.369 39.000 -0.016 0.000 0.975 36 F HN -0.463 8.007 8.300 0.283 0.000 0.476 37 R N -0.603 119.842 120.500 -0.092 0.000 2.457 37 R HA -0.182 3.941 4.340 -0.361 0.000 0.335 37 R C -0.224 175.993 176.300 -0.138 0.000 1.003 37 R CA -0.451 55.535 56.100 -0.191 0.000 1.003 37 R CB -1.180 29.074 30.300 -0.075 0.000 0.950 37 R HN -0.224 8.094 8.270 0.079 0.000 0.428 38 E N 6.570 126.658 120.200 -0.188 0.000 1.881 38 E HA -0.150 4.155 4.350 -0.074 0.000 0.264 38 E C -0.513 176.041 176.600 -0.075 0.000 1.243 38 E CA 1.028 57.361 56.400 -0.111 0.000 0.965 38 E CB -0.351 29.275 29.700 -0.123 0.000 1.055 38 E HN 0.282 8.469 8.360 -0.289 0.000 0.412 39 K N 4.597 124.970 120.400 -0.046 0.000 2.585 39 K HA 0.115 4.413 4.320 -0.037 0.000 0.198 39 K C 0.704 177.295 176.600 -0.016 0.000 1.403 39 K CA 0.702 56.970 56.287 -0.032 0.000 1.021 39 K CB 0.593 33.076 32.500 -0.029 0.000 1.558 39 K HN 0.137 8.367 8.250 -0.033 0.000 0.524 40 S N -0.087 115.610 115.700 -0.004 0.000 2.339 40 S HA -0.037 4.435 4.470 0.003 0.000 0.213 40 S C 0.015 174.617 174.600 0.004 0.000 1.033 40 S CA 1.143 59.347 58.200 0.006 0.000 0.950 40 S CB 0.712 63.925 63.200 0.022 0.000 0.893 40 S HN 0.248 8.557 8.310 -0.001 0.000 0.492 41 S N 2.530 118.235 115.700 0.008 0.000 2.465 41 S HA 0.092 4.563 4.470 0.002 0.000 0.279 41 S C -1.018 173.578 174.600 -0.008 0.000 1.201 41 S CA 0.349 58.551 58.200 0.003 0.000 1.053 41 S CB 0.215 63.419 63.200 0.007 0.000 0.953 41 S HN -0.079 8.241 8.310 0.016 0.000 0.488 42 G N 4.101 112.896 108.800 -0.010 0.000 2.547 42 G HA2 0.144 4.093 3.960 -0.017 0.000 0.291 42 G HA3 0.144 4.092 3.960 -0.020 0.000 0.291 42 G C -2.757 172.136 174.900 -0.012 0.000 1.471 42 G CA -0.734 44.356 45.100 -0.015 0.000 0.798 42 G HN -0.169 8.117 8.290 -0.007 0.000 0.504 43 P HA 0.146 4.562 4.420 -0.008 0.000 0.275 43 P C -0.406 176.888 177.300 -0.010 0.000 1.270 43 P CA -0.904 62.190 63.100 -0.010 0.000 0.791 43 P CB 0.871 32.565 31.700 -0.010 0.000 1.089 44 S N 0.672 116.367 115.700 -0.008 0.000 2.955 44 S HA 0.085 4.551 4.470 -0.008 0.000 0.294 44 S C -0.642 173.953 174.600 -0.008 0.000 1.198 44 S CA 0.392 58.588 58.200 -0.007 0.000 1.008 44 S CB -0.800 62.397 63.200 -0.005 0.000 1.279 44 S HN 0.075 8.380 8.310 -0.007 0.000 0.508 45 S N 4.616 120.310 115.700 -0.010 0.000 2.689 45 S HA 0.175 4.640 4.470 -0.009 0.000 0.274 45 S C -0.964 173.629 174.600 -0.011 0.000 1.176 45 S CA 0.508 58.702 58.200 -0.010 0.000 1.014 45 S CB 1.356 64.549 63.200 -0.011 0.000 1.071 45 S HN -0.379 7.925 8.310 -0.011 0.000 0.478 46 G N 0.000 108.794 108.800 -0.010 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 46 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 46 G HN 0.000 8.285 8.290 -0.009 0.000 0.925