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 1e4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSKRAcYREG GEcLQRcIGL FHKIGTcNFR FKccKFQ 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 N HA 0.000 4.749 4.740 0.015 0.000 0.220 1 N C 0.000 175.520 175.510 0.017 0.000 1.280 1 N CA 0.000 53.060 53.050 0.016 0.000 0.885 1 N CB 0.000 38.498 38.487 0.019 0.000 1.341 2 S N 1.036 116.747 115.700 0.018 0.000 2.382 2 S HA -0.241 4.239 4.470 0.018 0.000 0.228 2 S C 0.157 174.771 174.600 0.023 0.000 1.027 2 S CA 1.462 59.674 58.200 0.019 0.000 0.991 2 S CB 0.436 63.647 63.200 0.018 0.000 0.823 2 S HN 0.197 8.517 8.310 0.017 0.000 0.469 3 K N 0.842 121.257 120.400 0.026 0.000 2.328 3 K HA 0.101 4.441 4.320 0.033 0.000 0.246 3 K C -1.087 175.533 176.600 0.034 0.000 0.955 3 K CA -0.890 55.416 56.287 0.032 0.000 0.817 3 K CB 1.637 34.157 32.500 0.034 0.000 1.208 3 K HN -0.402 7.854 8.250 0.024 0.009 0.432 4 R N 0.524 121.047 120.500 0.039 0.000 2.888 4 R HA 0.216 4.579 4.340 0.039 0.000 0.266 4 R C -1.123 175.210 176.300 0.055 0.000 1.020 4 R CA -0.798 55.327 56.100 0.042 0.000 0.963 4 R CB 2.135 32.457 30.300 0.037 0.000 1.197 4 R HN 0.278 8.574 8.270 0.042 0.000 0.481 5 A N 1.391 124.249 122.820 0.063 0.000 2.395 5 A HA 0.148 4.522 4.320 0.090 0.000 0.286 5 A C -0.068 177.576 177.584 0.100 0.000 1.193 5 A CA -0.343 51.749 52.037 0.091 0.000 0.852 5 A CB 0.314 19.379 19.000 0.108 0.000 1.118 5 A HN 0.377 8.560 8.150 0.056 0.000 0.524 6 c N 6.583 125.247 118.600 0.107 0.000 2.419 6 c HA -0.161 4.703 4.570 0.072 -0.252 0.283 6 c C 0.150 174.310 174.090 0.116 0.000 1.373 6 c CA 1.604 57.991 56.329 0.097 0.000 1.781 6 c CB -1.329 41.241 42.510 0.100 0.000 1.886 6 c HN 0.825 9.118 8.230 0.105 0.000 0.520 7 Y N -0.016 120.296 120.300 0.020 0.000 2.200 7 Y HA -0.391 4.163 4.550 0.007 0.000 0.290 7 Y C 1.234 177.142 175.900 0.013 0.000 1.137 7 Y CA 3.095 61.202 58.100 0.012 0.000 1.163 7 Y CB -0.088 38.378 38.460 0.011 0.000 0.988 7 Y HN 0.003 8.409 8.280 0.266 0.034 0.518 8 R N -2.974 117.527 120.500 0.002 0.000 2.096 8 R HA -0.327 3.911 4.340 -0.171 0.000 0.235 8 R C 2.411 178.652 176.300 -0.100 0.000 1.127 8 R CA 1.857 57.907 56.100 -0.082 0.000 0.968 8 R CB -0.911 29.406 30.300 0.028 0.000 0.861 8 R HN -0.440 7.925 8.270 0.158 0.000 0.440 9 E N -3.373 116.798 120.200 -0.047 0.000 2.150 9 E HA -0.184 4.150 4.350 -0.026 0.000 0.193 9 E C 0.124 176.689 176.600 -0.059 0.000 0.985 9 E CA 0.920 57.301 56.400 -0.032 0.000 0.814 9 E CB 0.390 30.094 29.700 0.007 0.000 0.752 9 E HN -0.718 7.540 8.360 -0.008 0.098 0.466 10 G N -1.746 106.990 108.800 -0.105 0.000 2.171 10 G HA2 -0.225 3.672 3.960 -0.105 0.000 0.238 10 G HA3 -0.225 3.623 3.960 -0.186 0.000 0.238 10 G C 0.050 174.931 174.900 -0.031 0.000 1.039 10 G CA -0.138 44.894 45.100 -0.113 0.000 0.759 10 G HN -0.791 7.301 8.290 -0.124 0.124 0.501 11 G N -0.912 107.889 108.800 0.002 0.000 2.535 11 G HA2 0.384 4.383 3.960 0.065 0.000 0.282 11 G HA3 0.384 4.386 3.960 0.069 0.000 0.282 11 G C -1.083 173.839 174.900 0.036 0.000 1.350 11 G CA -0.903 44.226 45.100 0.049 0.000 1.039 11 G HN -0.773 7.514 8.290 -0.004 0.000 0.509 12 E N -1.743 118.487 120.200 0.051 0.000 2.227 12 E HA 0.320 4.655 4.350 -0.026 0.000 0.268 12 E C -0.834 175.751 176.600 -0.025 0.000 0.907 12 E CA -1.496 54.902 56.400 -0.004 0.000 0.786 12 E CB 3.769 33.467 29.700 -0.003 0.000 1.191 12 E HN -0.276 8.138 8.360 0.090 0.000 0.411 13 c N 2.170 120.718 118.600 -0.086 0.000 2.285 13 c HA 0.857 5.714 4.570 0.021 -0.274 0.335 13 c C -0.372 173.699 174.090 -0.031 0.000 1.267 13 c CA -0.631 55.656 56.329 -0.069 0.000 1.762 13 c CB -0.352 42.006 42.510 -0.254 0.000 2.365 13 c HN 0.435 8.587 8.230 -0.129 0.000 0.527 14 L N 4.943 126.205 121.223 0.065 0.000 2.346 14 L HA 0.352 4.713 4.340 0.035 0.000 0.276 14 L C 1.030 177.999 176.870 0.165 0.000 1.006 14 L CA -1.831 53.038 54.840 0.047 0.000 0.817 14 L CB 1.468 43.429 42.059 -0.164 0.000 1.272 14 L HN -0.138 8.132 8.230 0.067 0.000 0.421 15 Q N 1.982 121.873 119.800 0.152 0.000 2.224 15 Q HA -0.228 3.988 4.340 -0.206 0.000 0.203 15 Q C 0.208 176.159 176.000 -0.081 0.000 0.970 15 Q CA 2.513 58.285 55.803 -0.053 0.000 0.865 15 Q CB 0.672 29.366 28.738 -0.073 0.000 0.922 15 Q HN 0.492 8.859 8.270 0.162 0.000 0.445 16 R N -2.956 117.512 120.500 -0.053 0.000 2.638 16 R HA 0.198 4.506 4.340 -0.053 0.000 0.269 16 R C -1.493 174.780 176.300 -0.046 0.000 1.393 16 R CA -1.172 54.897 56.100 -0.051 0.000 1.531 16 R CB -0.295 29.977 30.300 -0.046 0.000 1.327 16 R HN -0.456 7.760 8.270 -0.046 0.027 0.709 17 c N 1.814 120.386 118.600 -0.046 0.000 2.155 17 c HA -0.237 4.237 4.570 -0.159 0.000 0.396 17 c C -0.269 173.846 174.090 0.040 0.000 1.545 17 c CA 0.941 57.245 56.329 -0.041 0.000 1.442 17 c CB -1.003 41.515 42.510 0.013 0.000 2.553 17 c HN 0.127 8.336 8.230 -0.034 0.000 0.598 18 I N 7.202 127.846 120.570 0.124 0.000 3.078 18 I HA 0.059 4.283 4.170 0.090 0.000 0.318 18 I C 1.771 177.988 176.117 0.167 0.000 1.016 18 I CA -0.202 61.196 61.300 0.164 0.000 1.130 18 I CB 1.387 39.526 38.000 0.231 0.000 1.397 18 I HN -0.067 8.214 8.210 0.118 0.000 0.570 19 G N 0.789 109.637 108.800 0.079 0.000 2.446 19 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.217 19 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.217 19 G C 1.042 175.887 174.900 -0.091 0.000 1.168 19 G CA 1.928 47.026 45.100 -0.004 0.000 0.771 19 G HN 0.283 8.614 8.290 0.068 0.000 0.551 20 L N -1.077 120.102 121.223 -0.073 0.000 2.064 20 L HA -0.224 3.939 4.340 -0.294 0.000 0.216 20 L C -0.477 176.114 176.870 -0.466 0.000 1.077 20 L CA 1.852 56.527 54.840 -0.274 0.000 0.766 20 L CB -0.151 41.764 42.059 -0.239 0.000 0.890 20 L HN -0.337 7.898 8.230 0.008 0.000 0.435 21 F N -4.332 115.556 119.950 -0.104 0.000 2.421 21 F HA -0.038 4.612 4.527 0.013 -0.115 0.358 21 F C 0.226 175.952 175.800 -0.123 0.000 1.115 21 F CA -0.325 57.648 58.000 -0.045 0.000 1.160 21 F CB 0.186 39.222 39.000 0.060 0.000 1.123 21 F HN -0.862 7.524 8.300 0.324 0.108 0.508 22 H N 4.672 123.828 119.070 0.143 0.000 2.771 22 H HA -0.006 4.594 4.556 0.073 0.000 0.364 22 H C -0.366 175.033 175.328 0.119 0.000 1.133 22 H CA 1.359 57.462 56.048 0.093 0.000 1.423 22 H CB 1.235 31.021 29.762 0.040 0.000 1.425 22 H HN -0.141 8.198 8.280 0.099 0.000 0.606 23 K N 3.234 123.753 120.400 0.198 0.000 2.235 23 K HA 0.217 4.789 4.320 0.143 -0.165 0.266 23 K C -0.462 176.208 176.600 0.116 0.000 0.980 23 K CA -1.143 55.228 56.287 0.139 0.000 0.849 23 K CB 1.101 33.661 32.500 0.101 0.000 1.098 23 K HN 0.261 8.627 8.250 0.193 0.000 0.445 24 I N 4.472 125.104 120.570 0.103 0.000 3.172 24 I HA 0.206 4.418 4.170 0.069 0.000 0.278 24 I C -0.493 175.663 176.117 0.066 0.000 1.174 24 I CA -0.996 60.350 61.300 0.077 0.000 1.445 24 I CB 0.421 38.466 38.000 0.075 0.000 1.175 24 I HN 0.689 8.858 8.210 0.110 0.107 0.447 25 G N -2.999 105.843 108.800 0.070 0.000 2.510 25 G HA2 0.188 4.185 3.960 0.062 0.000 0.277 25 G HA3 0.188 4.182 3.960 0.056 0.000 0.277 25 G C -2.457 172.484 174.900 0.068 0.000 1.223 25 G CA 0.264 45.402 45.100 0.063 0.000 0.887 25 G HN -0.703 7.634 8.290 0.079 0.000 0.485 26 T N -2.949 111.647 114.554 0.069 0.000 2.942 26 T HA 0.328 4.776 4.350 0.074 -0.053 0.289 26 T C -1.091 173.668 174.700 0.098 0.000 1.044 26 T CA -1.708 60.438 62.100 0.077 0.000 1.023 26 T CB 2.297 71.204 68.868 0.065 0.000 1.123 26 T HN -0.194 8.087 8.240 0.067 0.000 0.512 27 c N 0.239 118.914 118.600 0.125 0.000 2.605 27 c HA 0.064 4.709 4.570 0.125 0.000 0.340 27 c C 1.421 175.611 174.090 0.167 0.000 2.213 27 c CA -0.372 56.048 56.329 0.152 0.000 1.873 27 c CB 0.862 43.504 42.510 0.220 0.000 1.927 27 c HN 0.187 8.388 8.230 0.127 0.105 0.483 28 N N -0.260 118.552 118.700 0.187 0.000 2.120 28 N HA -0.222 4.606 4.740 0.146 0.000 0.188 28 N C -0.084 175.624 175.510 0.330 0.000 1.024 28 N CA 2.238 55.408 53.050 0.199 0.000 0.852 28 N CB 0.464 39.051 38.487 0.167 0.000 1.003 28 N HN 0.360 8.844 8.380 0.173 0.000 0.424 29 F N -1.577 118.470 119.950 0.161 0.000 2.714 29 F HA 0.123 4.678 4.527 0.048 0.000 0.313 29 F C -1.046 174.780 175.800 0.042 0.000 1.104 29 F CA 0.162 58.216 58.000 0.090 0.000 1.005 29 F CB 0.820 39.860 39.000 0.067 0.000 1.268 29 F HN -0.798 7.753 8.300 0.419 0.000 0.449 30 R N -0.463 119.408 120.500 -1.048 0.000 3.863 30 R HA -0.421 3.358 4.340 -0.935 0.000 0.313 30 R C -2.461 173.195 176.300 -1.073 0.000 1.202 30 R CA 1.063 56.504 56.100 -1.100 0.000 0.852 30 R CB -1.617 27.917 30.300 -1.278 0.000 1.292 30 R HN 0.311 7.946 8.270 -1.057 0.000 0.519 31 F N -4.572 115.269 119.950 -0.182 0.000 2.631 31 F HA 0.258 4.723 4.527 -0.105 0.000 0.308 31 F C -1.173 174.593 175.800 -0.056 0.000 1.097 31 F CA -1.354 56.590 58.000 -0.095 0.000 0.952 31 F CB 3.866 42.835 39.000 -0.051 0.000 1.307 31 F HN -0.545 7.624 8.300 -0.136 0.049 0.450 32 K N 0.003 120.505 120.400 0.170 0.000 2.281 32 K HA 0.685 5.106 4.320 0.086 -0.050 0.242 32 K C -2.160 174.498 176.600 0.097 0.000 0.971 32 K CA -2.046 54.298 56.287 0.096 0.000 0.834 32 K CB 3.936 36.467 32.500 0.051 0.000 1.181 32 K HN 0.043 8.418 8.250 0.209 0.000 0.435 33 c N 2.903 121.555 118.600 0.087 0.000 2.303 33 c HA 0.300 4.917 4.570 0.080 0.000 0.341 33 c C -1.091 173.059 174.090 0.099 0.000 1.244 33 c CA -0.005 56.376 56.329 0.086 0.000 1.765 33 c CB -1.767 40.794 42.510 0.084 0.000 2.379 33 c HN 0.335 8.506 8.230 0.082 0.108 0.530 34 c N 9.310 127.978 118.600 0.113 0.000 3.154 34 c HA 0.984 5.842 4.570 0.182 -0.179 0.312 34 c C -1.680 172.548 174.090 0.229 0.000 1.349 34 c CA -1.565 54.873 56.329 0.181 0.000 1.518 34 c CB 5.075 47.699 42.510 0.190 0.000 1.934 34 c HN 0.384 8.670 8.230 0.093 0.000 0.462 35 K N -1.396 119.183 120.400 0.299 0.000 2.371 35 K HA 0.501 4.980 4.320 0.264 0.000 0.251 35 K C -2.108 174.722 176.600 0.383 0.000 0.934 35 K CA -1.754 54.706 56.287 0.289 0.000 0.798 35 K CB 3.476 36.084 32.500 0.180 0.000 1.204 35 K HN 0.180 8.624 8.250 0.323 0.000 0.427 36 F N 2.411 122.483 119.950 0.203 0.000 2.443 36 F HA 0.226 4.726 4.527 -0.044 0.000 0.335 36 F C -1.452 174.370 175.800 0.036 0.000 1.104 36 F CA -0.782 57.273 58.000 0.093 0.000 1.013 36 F CB 2.008 41.122 39.000 0.190 0.000 1.136 36 F HN 0.199 8.761 8.300 0.435 0.000 0.470 37 Q N 0.000 119.271 119.800 -0.881 0.000 2.315 37 Q HA 0.000 4.160 4.340 -0.301 0.000 0.214 37 Q CA 0.000 55.471 55.803 -0.554 0.000 1.022 37 Q CB 0.000 28.576 28.738 -0.270 0.000 1.108 37 Q HN 0.000 7.546 8.270 -1.207 0.000 0.481