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 1n8r_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.281 176.300 -0.031 0.000 0.893 4 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 4 R CB 0.000 30.243 30.300 -0.095 0.000 0.687 5 E N 0.896 121.070 120.200 -0.044 0.000 2.199 5 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 5 E C -1.051 175.550 176.600 0.002 0.000 0.899 5 E CA -0.633 55.759 56.400 -0.013 0.000 0.772 5 E CB 1.895 31.583 29.700 -0.020 0.000 1.155 5 E HN 0.511 nan 8.360 nan 0.000 0.408 6 C N 4.544 123.869 119.300 0.041 0.000 2.648 6 C HA 0.075 4.535 4.460 -0.000 0.000 0.419 6 C C 1.085 176.087 174.990 0.020 0.000 1.352 6 C CA -0.338 58.717 59.018 0.061 0.000 1.816 6 C CB -0.488 27.331 27.740 0.132 0.000 2.598 6 C HN 0.785 nan 8.230 nan 0.000 0.598 7 D N 2.549 122.935 120.400 -0.023 0.000 2.403 7 D HA -0.070 4.570 4.640 -0.000 0.000 0.227 7 D C 0.865 177.145 176.300 -0.034 0.000 0.995 7 D CA 1.293 55.262 54.000 -0.051 0.000 0.928 7 D CB 0.099 40.854 40.800 -0.076 0.000 0.887 7 D HN 0.864 nan 8.370 nan 0.000 0.529 8 Y N 0.188 120.407 120.300 -0.135 0.000 2.543 8 Y HA -0.043 4.507 4.550 -0.000 0.000 0.249 8 Y C 2.452 178.333 175.900 -0.033 0.000 1.081 8 Y CA 0.760 58.827 58.100 -0.055 0.000 1.336 8 Y CB -0.640 37.864 38.460 0.073 0.000 1.208 8 Y HN 0.091 nan 8.280 nan 0.000 0.502 9 C N 0.363 119.721 119.300 0.097 0.000 2.457 9 C HA 0.342 4.802 4.460 -0.000 0.000 0.278 9 C C 2.029 176.984 174.990 -0.060 0.000 1.309 9 C CA 1.253 60.241 59.018 -0.050 0.000 1.735 9 C CB -0.669 27.183 27.740 0.188 0.000 1.992 9 C HN 1.016 nan 8.230 nan 0.000 0.493 10 G N 0.257 109.062 108.800 0.008 0.000 2.201 10 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 10 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 10 G C 0.323 175.238 174.900 0.026 0.000 0.994 10 G CA 0.803 45.900 45.100 -0.006 0.000 0.644 10 G HN 1.247 nan 8.290 nan 0.000 0.508 11 T N -0.125 114.469 114.554 0.065 0.000 2.802 11 T HA 0.444 4.794 4.350 -0.000 0.000 0.305 11 T C -0.068 174.667 174.700 0.059 0.000 1.053 11 T CA 0.120 62.261 62.100 0.069 0.000 1.058 11 T CB 1.279 70.209 68.868 0.103 0.000 0.988 11 T HN 0.123 nan 8.240 nan 0.000 0.539 12 D N 1.158 121.586 120.400 0.047 0.000 2.390 12 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 12 D C 0.260 176.590 176.300 0.050 0.000 1.144 12 D CA 0.081 54.103 54.000 0.036 0.000 0.880 12 D CB 0.618 41.433 40.800 0.026 0.000 1.182 12 D HN 0.497 nan 8.370 nan 0.000 0.451 13 I N 2.166 122.765 120.570 0.048 0.000 2.379 13 I HA -0.035 4.135 4.170 -0.000 0.000 0.290 13 I C 0.876 177.023 176.117 0.050 0.000 1.063 13 I CA -0.523 60.815 61.300 0.064 0.000 1.351 13 I CB 0.600 38.648 38.000 0.080 0.000 1.410 13 I HN 0.227 nan 8.210 nan 0.000 0.505 14 E N 10.883 131.113 120.200 0.052 0.000 2.498 14 E HA 0.039 4.389 4.350 -0.000 0.000 0.252 14 E C -2.129 174.495 176.600 0.040 0.000 1.025 14 E CA -1.262 55.162 56.400 0.041 0.000 0.938 14 E CB 0.286 30.010 29.700 0.040 0.000 0.947 14 E HN 0.214 nan 8.360 nan 0.000 0.478 15 P HA 0.011 nan 4.420 nan 0.000 0.263 15 P C 0.489 177.809 177.300 0.033 0.000 1.175 15 P CA 1.100 64.218 63.100 0.031 0.000 0.761 15 P CB 0.575 32.288 31.700 0.022 0.000 0.794 16 G N 1.224 110.047 108.800 0.037 0.000 2.160 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 16 G C -0.017 174.907 174.900 0.040 0.000 1.022 16 G CA 0.252 45.373 45.100 0.035 0.000 0.741 16 G HN 0.762 nan 8.290 nan 0.000 0.508 17 T N -1.240 113.344 114.554 0.051 0.000 2.843 17 T HA 0.903 5.253 4.350 -0.000 0.000 0.302 17 T C 0.468 175.217 174.700 0.082 0.000 1.232 17 T CA 0.739 62.874 62.100 0.058 0.000 1.009 17 T CB 1.969 70.869 68.868 0.054 0.000 1.254 17 T HN 2.160 nan 8.240 nan 0.000 0.504 18 G N 0.807 109.660 108.800 0.088 0.000 2.712 18 G HA2 0.135 4.095 3.960 -0.000 0.000 0.683 18 G HA3 0.135 4.095 3.960 -0.000 0.000 0.683 18 G C -0.773 174.202 174.900 0.125 0.000 1.320 18 G CA -0.535 44.639 45.100 0.124 0.000 0.847 18 G HN 0.900 nan 8.290 nan 0.000 0.553 19 T N 0.802 115.455 114.554 0.165 0.000 2.886 19 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 19 T C 0.164 174.980 174.700 0.193 0.000 1.012 19 T CA -0.334 61.854 62.100 0.146 0.000 0.982 19 T CB 1.673 70.603 68.868 0.103 0.000 1.018 19 T HN 0.822 nan 8.240 nan 0.000 0.451 20 M N 4.513 124.158 119.600 0.076 0.000 2.055 20 M HA 0.501 4.981 4.480 -0.000 0.000 0.347 20 M C -1.418 174.905 176.300 0.038 0.000 1.123 20 M CA -0.826 54.420 55.300 -0.090 0.000 1.035 20 M CB 0.103 32.510 32.600 -0.321 0.000 1.484 20 M HN 0.612 nan 8.290 nan 0.000 0.428 21 F N 5.768 125.720 119.950 0.004 0.000 2.438 21 F HA 0.441 4.968 4.527 -0.000 0.000 0.356 21 F C -1.037 174.675 175.800 -0.146 0.000 1.099 21 F CA -0.330 57.645 58.000 -0.042 0.000 1.185 21 F CB 0.824 39.858 39.000 0.057 0.000 1.115 21 F HN 0.264 nan 8.300 nan 0.000 0.526 22 V N 7.106 126.513 119.914 -0.845 0.000 2.350 22 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 22 V C 0.313 175.762 176.094 -1.075 0.000 1.028 22 V CA -0.747 61.160 62.300 -0.655 0.000 0.860 22 V CB 0.423 32.030 31.823 -0.361 0.000 0.990 22 V HN 0.666 nan 8.190 nan 0.000 0.453 23 H N 3.267 122.012 119.070 -0.542 0.000 2.679 23 H HA 0.123 4.679 4.556 -0.000 0.000 0.369 23 H C 1.094 176.314 175.328 -0.181 0.000 1.178 23 H CA -0.031 55.840 56.048 -0.296 0.000 1.419 23 H CB 1.449 31.199 29.762 -0.020 0.000 1.458 23 H HN 0.574 nan 8.280 nan 0.000 0.605 24 K N 0.928 121.356 120.400 0.045 0.000 2.044 24 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 24 K C 1.240 177.855 176.600 0.026 0.000 1.049 24 K CA 2.316 58.619 56.287 0.026 0.000 0.927 24 K CB -0.109 32.429 32.500 0.063 0.000 0.713 24 K HN 0.658 nan 8.250 nan 0.000 0.443 25 D N -1.889 118.544 120.400 0.055 0.000 2.218 25 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 25 D C 1.338 177.649 176.300 0.019 0.000 0.976 25 D CA 1.552 55.571 54.000 0.032 0.000 0.853 25 D CB -0.125 40.691 40.800 0.027 0.000 0.939 25 D HN 0.527 nan 8.370 nan 0.000 0.481 26 G N -0.604 108.212 108.800 0.026 0.000 2.421 26 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.188 26 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.188 26 G C 0.520 175.438 174.900 0.030 0.000 1.001 26 G CA 0.184 45.288 45.100 0.006 0.000 0.693 26 G HN 0.739 nan 8.290 nan 0.000 0.479 27 A N 0.283 123.140 122.820 0.063 0.000 2.547 27 A HA 0.529 4.849 4.320 -0.000 0.000 0.233 27 A C 0.546 178.263 177.584 0.221 0.000 1.067 27 A CA 1.766 53.846 52.037 0.072 0.000 0.763 27 A CB 0.186 19.134 19.000 -0.087 0.000 1.007 27 A HN 0.798 nan 8.150 nan 0.000 0.506 28 T N 1.527 116.184 114.554 0.172 0.000 2.824 28 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 28 T C -0.545 174.261 174.700 0.177 0.000 0.993 28 T CA -0.115 62.074 62.100 0.149 0.000 0.967 28 T CB 1.271 70.176 68.868 0.062 0.000 0.960 28 T HN 0.627 nan 8.240 nan 0.000 0.441 29 T N 3.559 118.200 114.554 0.145 0.000 2.864 29 T HA 0.320 4.670 4.350 -0.000 0.000 0.299 29 T C -0.812 173.788 174.700 -0.166 0.000 1.011 29 T CA -0.656 61.476 62.100 0.055 0.000 0.975 29 T CB 0.225 69.208 68.868 0.190 0.000 0.962 29 T HN 0.496 nan 8.240 nan 0.000 0.448 30 H N 2.148 121.146 119.070 -0.120 0.000 2.620 30 H HA 0.476 5.032 4.556 -0.000 0.000 0.313 30 H C -0.555 174.660 175.328 -0.189 0.000 1.075 30 H CA -0.188 55.833 56.048 -0.045 0.000 1.397 30 H CB 0.213 29.976 29.762 0.001 0.000 1.446 30 H HN 0.447 nan 8.280 nan 0.000 0.493 31 F N 0.767 120.818 119.950 0.169 0.000 2.480 31 F HA 0.188 4.715 4.527 -0.000 0.000 0.329 31 F C 1.182 177.056 175.800 0.122 0.000 1.091 31 F CA -0.851 57.227 58.000 0.129 0.000 0.972 31 F CB 1.244 40.273 39.000 0.048 0.000 1.150 31 F HN 0.704 nan 8.300 nan 0.000 0.467 32 C N -0.441 119.038 119.300 0.298 0.000 2.634 32 C HA 0.474 4.934 4.460 -0.000 0.000 0.268 32 C C 0.538 175.633 174.990 0.175 0.000 1.322 32 C CA 0.421 59.560 59.018 0.203 0.000 1.737 32 C CB -1.558 26.284 27.740 0.170 0.000 1.976 32 C HN 0.733 nan 8.230 nan 0.000 0.547 33 S N -0.254 115.567 115.700 0.201 0.000 2.588 33 S HA 0.450 4.920 4.470 -0.000 0.000 0.269 33 S C 0.459 175.074 174.600 0.025 0.000 1.157 33 S CA 0.440 58.702 58.200 0.104 0.000 0.824 33 S CB 0.897 64.148 63.200 0.086 0.000 1.126 33 S HN 0.865 nan 8.310 nan 0.000 0.464 34 S N 1.138 116.814 115.700 -0.039 0.000 2.382 34 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 34 S C 1.718 176.243 174.600 -0.124 0.000 1.027 34 S CA 1.311 59.440 58.200 -0.119 0.000 0.991 34 S CB -0.794 62.348 63.200 -0.097 0.000 0.823 34 S HN 0.843 nan 8.310 nan 0.000 0.469 35 K N 0.519 120.880 120.400 -0.065 0.000 2.059 35 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 35 K C 1.908 178.507 176.600 -0.002 0.000 1.050 35 K CA 2.079 58.332 56.287 -0.057 0.000 0.927 35 K CB -0.606 31.845 32.500 -0.082 0.000 0.714 35 K HN 0.585 nan 8.250 nan 0.000 0.447 36 C N 0.803 120.137 119.300 0.055 0.000 2.485 36 C HA 0.092 4.552 4.460 -0.000 0.000 0.277 36 C C 2.155 176.915 174.990 -0.384 0.000 1.376 36 C CA 0.059 59.088 59.018 0.018 0.000 1.759 36 C CB -0.588 27.376 27.740 0.372 0.000 1.970 36 C HN 0.550 nan 8.230 nan 0.000 0.509 37 E N 1.635 121.549 120.200 -0.476 0.000 2.051 37 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 37 E C 1.696 177.952 176.600 -0.573 0.000 0.991 37 E CA 0.963 56.743 56.400 -1.034 0.000 0.799 37 E CB -0.230 28.856 29.700 -1.024 0.000 0.748 37 E HN 0.618 nan 8.360 nan 0.000 0.449 38 N N 0.956 119.447 118.700 -0.348 0.000 2.244 38 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 38 N C 1.383 176.813 175.510 -0.132 0.000 1.016 38 N CA 0.932 53.853 53.050 -0.214 0.000 0.866 38 N CB -0.256 38.144 38.487 -0.145 0.000 0.980 38 N HN 0.151 nan 8.380 nan 0.000 0.430 39 N N 0.697 119.338 118.700 -0.099 0.000 2.270 39 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 39 N C 1.703 177.229 175.510 0.026 0.000 1.016 39 N CA 0.968 54.050 53.050 0.054 0.000 0.870 39 N CB -0.028 38.635 38.487 0.294 0.000 0.979 39 N HN 0.201 nan 8.380 nan 0.000 0.431 40 A N 0.690 123.385 122.820 -0.209 0.000 1.872 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 40 A C 1.567 179.134 177.584 -0.027 0.000 1.187 40 A CA 1.266 53.263 52.037 -0.066 0.000 0.614 40 A CB -0.356 18.557 19.000 -0.144 0.000 0.826 40 A HN 0.128 nan 8.150 nan 0.000 0.442 41 D N 0.039 120.357 120.400 -0.136 0.000 2.309 41 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 41 D C 1.452 177.721 176.300 -0.051 0.000 0.968 41 D CA 0.724 54.652 54.000 -0.120 0.000 0.882 41 D CB -0.112 40.575 40.800 -0.188 0.000 0.918 41 D HN 0.432 nan 8.370 nan 0.000 0.503 42 L N -0.583 120.627 121.223 -0.021 0.000 2.591 42 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 42 L C 1.591 178.484 176.870 0.039 0.000 1.133 42 L CA 0.313 55.160 54.840 0.011 0.000 0.880 42 L CB -0.030 42.046 42.059 0.028 0.000 1.033 42 L HN 0.077 nan 8.230 nan 0.000 0.450 43 G N 0.610 109.442 108.800 0.053 0.000 2.179 43 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 43 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 43 G C 0.402 175.360 174.900 0.097 0.000 0.977 43 G CA -0.104 45.039 45.100 0.072 0.000 0.641 43 G HN 0.365 nan 8.290 nan 0.000 0.533 44 R N 0.743 121.320 120.500 0.129 0.000 2.539 44 R HA 0.484 4.824 4.340 -0.000 0.000 0.275 44 R C 0.065 176.478 176.300 0.189 0.000 1.077 44 R CA -0.042 56.144 56.100 0.144 0.000 1.097 44 R CB 0.598 31.001 30.300 0.172 0.000 1.018 44 R HN 0.489 nan 8.270 nan 0.000 0.483 45 E N 0.990 121.234 120.200 0.072 0.000 2.166 45 E HA 0.195 4.545 4.350 -0.000 0.000 0.275 45 E C 0.254 176.736 176.600 -0.198 0.000 0.941 45 E CA -0.425 55.958 56.400 -0.028 0.000 0.784 45 E CB 1.760 31.434 29.700 -0.044 0.000 1.115 45 E HN 0.692 nan 8.360 nan 0.000 0.399 46 A N 3.873 126.385 122.820 -0.514 0.000 2.032 46 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 46 A C 1.847 179.159 177.584 -0.453 0.000 1.165 46 A CA 1.379 52.985 52.037 -0.720 0.000 0.645 46 A CB -0.354 18.007 19.000 -1.065 0.000 0.807 46 A HN 0.581 nan 8.150 nan 0.000 0.453 47 R N -0.249 120.069 120.500 -0.304 0.000 2.115 47 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 47 R C 1.027 177.219 176.300 -0.181 0.000 1.111 47 R CA 1.240 57.212 56.100 -0.213 0.000 0.976 47 R CB -0.412 29.799 30.300 -0.149 0.000 0.870 47 R HN 0.532 nan 8.270 nan 0.000 0.445 48 N N 0.764 119.366 118.700 -0.165 0.000 2.463 48 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 48 N C 0.259 175.689 175.510 -0.134 0.000 1.078 48 N CA 0.525 53.507 53.050 -0.114 0.000 0.902 48 N CB 0.355 38.803 38.487 -0.065 0.000 0.970 48 N HN 0.165 nan 8.380 nan 0.000 0.451 49 L N 1.393 122.464 121.223 -0.254 0.000 2.257 49 L HA 0.221 4.561 4.340 -0.000 0.000 0.290 49 L C 1.319 177.936 176.870 -0.421 0.000 1.044 49 L CA -0.269 54.350 54.840 -0.368 0.000 0.810 49 L CB 1.480 43.130 42.059 -0.681 0.000 1.193 49 L HN -0.077 nan 8.230 nan 0.000 0.425 50 E N 3.717 123.803 120.200 -0.189 0.000 2.204 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 50 E C 1.553 178.142 176.600 -0.019 0.000 0.990 50 E CA 1.427 57.781 56.400 -0.076 0.000 0.821 50 E CB 0.094 29.810 29.700 0.026 0.000 0.750 50 E HN 0.792 nan 8.360 nan 0.000 0.477 51 W N 0.863 122.174 121.300 0.017 0.000 2.519 51 W HA 0.075 4.735 4.660 -0.000 0.000 0.266 51 W C 0.292 176.826 176.519 0.024 0.000 1.253 51 W CA 0.216 57.575 57.345 0.023 0.000 1.274 51 W CB -0.834 28.646 29.460 0.034 0.000 1.114 51 W HN -0.269 nan 8.180 nan 0.000 0.596 52 T N 3.209 117.499 114.554 -0.440 0.000 2.870 52 T HA -0.024 4.326 4.350 -0.000 0.000 0.300 52 T C 0.719 175.318 174.700 -0.169 0.000 0.989 52 T CA 0.098 61.953 62.100 -0.409 0.000 1.139 52 T CB 1.263 69.659 68.868 -0.786 0.000 0.920 52 T HN -0.100 nan 8.240 nan 0.000 0.537 53 D N 2.462 122.827 120.400 -0.058 0.000 2.133 53 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 53 D C 2.162 178.412 176.300 -0.083 0.000 0.997 53 D CA 1.423 55.402 54.000 -0.035 0.000 0.840 53 D CB -0.247 40.554 40.800 0.002 0.000 0.947 53 D HN 0.520 nan 8.370 nan 0.000 0.452 54 T N 0.453 114.928 114.554 -0.132 0.000 2.570 54 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 54 T C 1.969 176.583 174.700 -0.143 0.000 1.071 54 T CA 2.212 64.223 62.100 -0.148 0.000 1.172 54 T CB -0.586 68.150 68.868 -0.221 0.000 0.864 54 T HN 0.249 nan 8.240 nan 0.000 0.421 55 A N 1.808 124.514 122.820 -0.190 0.000 1.986 55 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 55 A C 1.622 179.144 177.584 -0.103 0.000 1.171 55 A CA 1.249 53.189 52.037 -0.162 0.000 0.640 55 A CB -0.405 18.465 19.000 -0.216 0.000 0.811 55 A HN 0.448 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.449 120.500 -0.086 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.072 56.100 -0.046 0.000 0.000 56 R CB 0.000 30.287 30.300 -0.022 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000