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 3abm_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.208 175.328 -0.199 0.000 0.993 2 H CA 0.000 55.856 56.048 -0.321 0.000 1.023 2 H CB 0.000 29.656 29.762 -0.176 0.000 1.292 3 Y N 0.920 121.503 120.300 0.472 0.000 2.316 3 Y HA 0.238 4.788 4.550 0.000 0.000 0.324 3 Y C 1.298 177.183 175.900 -0.025 0.000 1.267 3 Y CA -0.414 57.777 58.100 0.152 0.000 1.311 3 Y CB 0.500 39.058 38.460 0.163 0.000 1.267 3 Y HN 0.362 nan 8.280 nan 0.000 0.516 4 E N 1.773 122.068 120.200 0.158 0.000 2.404 4 E HA 0.117 4.467 4.350 0.000 0.000 0.261 4 E C -0.733 175.870 176.600 0.004 0.000 1.074 4 E CA -0.075 56.342 56.400 0.027 0.000 0.917 4 E CB 0.581 30.282 29.700 0.001 0.000 0.965 4 E HN 0.535 nan 8.360 nan 0.000 0.433 5 E N 0.248 120.423 120.200 -0.042 0.000 2.317 5 E HA 0.587 4.937 4.350 0.000 0.000 0.270 5 E C -0.135 176.436 176.600 -0.049 0.000 0.885 5 E CA -0.773 55.599 56.400 -0.046 0.000 0.760 5 E CB 2.281 31.936 29.700 -0.075 0.000 1.227 5 E HN 0.705 nan 8.360 nan 0.000 0.434 6 G N 1.837 110.609 108.800 -0.046 0.000 2.423 6 G HA2 -0.086 3.874 3.960 0.000 0.000 0.684 6 G HA3 -0.086 3.874 3.960 0.000 0.000 0.684 6 G C -3.056 171.811 174.900 -0.055 0.000 1.309 6 G CA -1.291 43.782 45.100 -0.046 0.000 0.950 6 G HN 0.324 nan 8.290 nan 0.000 0.587 7 P HA 0.369 nan 4.420 nan 0.000 0.265 7 P C 1.132 178.386 177.300 -0.076 0.000 1.193 7 P CA 2.056 65.122 63.100 -0.057 0.000 0.765 7 P CB 0.755 32.430 31.700 -0.043 0.000 0.823 8 G N 2.539 111.277 108.800 -0.104 0.000 2.186 8 G HA2 -0.295 3.665 3.960 0.000 0.000 0.266 8 G HA3 -0.295 3.665 3.960 0.000 0.000 0.266 8 G C 0.964 175.761 174.900 -0.172 0.000 0.982 8 G CA 0.253 45.264 45.100 -0.149 0.000 0.670 8 G HN 0.513 nan 8.290 nan 0.000 0.533 9 K N 0.159 120.474 120.400 -0.142 0.000 2.380 9 K HA 0.096 4.416 4.320 0.000 0.000 0.198 9 K C 1.288 177.800 176.600 -0.146 0.000 1.070 9 K CA 0.701 56.909 56.287 -0.131 0.000 1.040 9 K CB 0.181 32.632 32.500 -0.081 0.000 0.903 9 K HN 0.620 nan 8.250 nan 0.000 0.549 10 N N 1.573 120.180 118.700 -0.155 0.000 2.376 10 N HA 0.094 4.834 4.740 0.000 0.000 0.249 10 N C 0.102 175.494 175.510 -0.198 0.000 1.140 10 N CA -0.276 52.693 53.050 -0.135 0.000 0.870 10 N CB -0.442 37.997 38.487 -0.081 0.000 1.124 10 N HN 0.179 nan 8.380 nan 0.000 0.505 11 I N -4.121 116.264 120.570 -0.309 0.000 2.865 11 I HA 0.515 4.685 4.170 0.000 0.000 0.302 11 I C -2.214 173.652 176.117 -0.418 0.000 1.140 11 I CA -2.222 58.808 61.300 -0.450 0.000 1.021 11 I CB 2.332 39.804 38.000 -0.879 0.000 1.233 11 I HN -0.324 nan 8.210 nan 0.000 0.427 12 P HA 0.215 nan 4.420 nan 0.000 0.253 12 P C -0.858 176.427 177.300 -0.026 0.000 1.459 12 P CA 0.240 63.267 63.100 -0.122 0.000 0.908 12 P CB -0.566 31.120 31.700 -0.023 0.000 1.470 13 F N -2.824 117.059 119.950 -0.112 0.000 2.626 13 F HA 0.703 5.230 4.527 0.000 0.000 0.311 13 F C -0.266 175.487 175.800 -0.079 0.000 1.088 13 F CA -1.737 56.200 58.000 -0.105 0.000 0.949 13 F CB 0.771 39.685 39.000 -0.144 0.000 1.322 13 F HN -0.307 nan 8.300 nan 0.000 0.461 14 S N 0.350 116.108 115.700 0.096 0.000 2.562 14 S HA 0.534 5.004 4.470 0.000 0.000 0.275 14 S C 0.168 174.812 174.600 0.072 0.000 1.281 14 S CA -0.061 58.142 58.200 0.004 0.000 1.045 14 S CB 1.298 64.505 63.200 0.013 0.000 0.962 14 S HN 1.338 nan 8.310 nan 0.000 0.503 15 V N 2.286 122.191 119.914 -0.015 0.000 3.176 15 V HA 0.439 4.559 4.120 0.000 0.000 0.332 15 V C 1.329 177.409 176.094 -0.023 0.000 1.414 15 V CA 0.248 62.555 62.300 0.012 0.000 1.133 15 V CB -0.522 31.300 31.823 -0.002 0.000 1.088 15 V HN 0.862 nan 8.190 nan 0.000 0.473 16 E N 1.989 122.178 120.200 -0.019 0.000 2.058 16 E HA -0.155 4.195 4.350 0.000 0.000 0.194 16 E C 1.145 177.734 176.600 -0.019 0.000 0.997 16 E CA 1.399 57.787 56.400 -0.019 0.000 0.801 16 E CB 0.129 29.824 29.700 -0.007 0.000 0.746 16 E HN 0.762 nan 8.360 nan 0.000 0.450 17 N N -0.572 118.122 118.700 -0.010 0.000 2.442 17 N HA 0.022 4.762 4.740 0.000 0.000 0.274 17 N C 0.214 175.668 175.510 -0.093 0.000 1.002 17 N CA -0.178 52.860 53.050 -0.020 0.000 0.910 17 N CB 1.155 39.672 38.487 0.051 0.000 1.244 17 N HN 0.112 nan 8.380 nan 0.000 0.492 18 K N 2.660 122.895 120.400 -0.275 0.000 2.148 18 K HA -0.061 4.259 4.320 0.000 0.000 0.204 18 K C 0.953 177.260 176.600 -0.488 0.000 1.050 18 K CA 0.904 56.924 56.287 -0.446 0.000 0.942 18 K CB -0.059 32.019 32.500 -0.704 0.000 0.724 18 K HN 0.511 nan 8.250 nan 0.000 0.446 19 W N 1.540 122.856 121.300 0.026 0.000 2.409 19 W HA 0.097 4.757 4.660 0.000 0.000 0.299 19 W C 2.657 179.192 176.519 0.027 0.000 1.203 19 W CA 0.127 57.486 57.345 0.023 0.000 1.298 19 W CB -0.099 29.371 29.460 0.018 0.000 1.127 19 W HN -0.001 nan 8.180 nan 0.000 0.528 20 R N 0.950 121.571 120.500 0.203 0.000 2.081 20 R HA -0.190 4.150 4.340 0.000 0.000 0.235 20 R C 2.120 178.474 176.300 0.091 0.000 1.131 20 R CA 1.660 57.838 56.100 0.130 0.000 0.960 20 R CB -0.815 29.543 30.300 0.095 0.000 0.856 20 R HN 0.256 nan 8.270 nan 0.000 0.436 21 L N 1.228 122.483 121.223 0.053 0.000 2.017 21 L HA -0.165 4.175 4.340 0.000 0.000 0.208 21 L C 2.225 179.115 176.870 0.035 0.000 1.073 21 L CA 1.541 56.404 54.840 0.039 0.000 0.745 21 L CB -0.714 41.355 42.059 0.017 0.000 0.894 21 L HN 0.236 nan 8.230 nan 0.000 0.432 22 L N -0.038 121.213 121.223 0.047 0.000 2.083 22 L HA -0.070 4.270 4.340 0.000 0.000 0.209 22 L C 2.469 179.407 176.870 0.112 0.000 1.083 22 L CA 2.025 56.917 54.840 0.086 0.000 0.752 22 L CB -1.091 41.068 42.059 0.167 0.000 0.899 22 L HN 0.306 nan 8.230 nan 0.000 0.433 23 A N -0.802 122.092 122.820 0.123 0.000 1.902 23 A HA -0.191 4.129 4.320 0.000 0.000 0.217 23 A C 2.207 179.839 177.584 0.079 0.000 1.181 23 A CA 1.974 54.073 52.037 0.104 0.000 0.623 23 A CB -0.497 18.564 19.000 0.102 0.000 0.818 23 A HN 0.458 nan 8.150 nan 0.000 0.443 24 M N -0.810 118.824 119.600 0.056 0.000 2.073 24 M HA -0.176 4.304 4.480 0.000 0.000 0.258 24 M C 2.391 178.710 176.300 0.031 0.000 1.070 24 M CA 1.792 57.104 55.300 0.019 0.000 1.103 24 M CB -1.268 31.308 32.600 -0.041 0.000 1.321 24 M HN 0.460 nan 8.290 nan 0.000 0.405 25 M N -0.977 118.648 119.600 0.041 0.000 2.117 25 M HA -0.172 4.308 4.480 0.000 0.000 0.262 25 M C 2.155 178.648 176.300 0.323 0.000 1.065 25 M CA 1.650 57.058 55.300 0.180 0.000 1.114 25 M CB -0.831 31.884 32.600 0.192 0.000 1.361 25 M HN 0.288 nan 8.290 nan 0.000 0.408 26 T N 1.495 116.169 114.554 0.199 0.000 2.665 26 T HA -0.153 4.197 4.350 0.000 0.000 0.268 26 T C 1.805 176.598 174.700 0.155 0.000 1.035 26 T CA 1.359 63.561 62.100 0.170 0.000 1.151 26 T CB -0.396 68.540 68.868 0.115 0.000 0.862 26 T HN 0.300 nan 8.240 nan 0.000 0.438 27 L N -0.398 120.898 121.223 0.121 0.000 2.017 27 L HA -0.048 4.292 4.340 0.000 0.000 0.208 27 L C 2.230 179.160 176.870 0.099 0.000 1.073 27 L CA 1.318 56.214 54.840 0.093 0.000 0.745 27 L CB -0.577 41.523 42.059 0.069 0.000 0.894 27 L HN 0.195 nan 8.230 nan 0.000 0.432 28 F N 0.554 120.461 119.950 -0.072 0.000 2.010 28 F HA -0.264 4.263 4.527 0.000 0.000 0.296 28 F C 2.227 177.923 175.800 -0.173 0.000 1.146 28 F CA 1.660 59.536 58.000 -0.206 0.000 1.181 28 F CB -0.606 38.137 39.000 -0.429 0.000 0.965 28 F HN -0.149 nan 8.300 nan 0.000 0.480 29 F N 0.351 120.334 119.950 0.056 0.000 2.146 29 F HA 0.007 4.534 4.527 0.000 0.000 0.298 29 F C 2.708 178.515 175.800 0.012 0.000 1.096 29 F CA 1.180 59.152 58.000 -0.046 0.000 1.275 29 F CB -1.344 37.677 39.000 0.036 0.000 1.008 29 F HN 0.099 nan 8.300 nan 0.000 0.480 30 G N -0.285 108.653 108.800 0.230 0.000 2.432 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 30 G C 1.743 176.750 174.900 0.178 0.000 1.135 30 G CA 1.143 46.366 45.100 0.205 0.000 0.767 30 G HN 0.448 nan 8.290 nan 0.000 0.550 31 S N 0.574 116.319 115.700 0.075 0.000 2.383 31 S HA 0.043 4.513 4.470 0.000 0.000 0.227 31 S C 2.468 177.079 174.600 0.018 0.000 1.026 31 S CA 1.437 59.650 58.200 0.021 0.000 0.981 31 S CB -0.780 62.396 63.200 -0.040 0.000 0.818 31 S HN 0.405 nan 8.310 nan 0.000 0.472 32 G N 0.555 109.338 108.800 -0.029 0.000 2.402 32 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 32 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 32 G C 1.185 176.157 174.900 0.120 0.000 1.162 32 G CA 0.662 45.752 45.100 -0.016 0.000 0.777 32 G HN 0.486 nan 8.290 nan 0.000 0.539 33 F N 2.276 122.275 119.950 0.081 0.000 2.171 33 F HA 0.097 4.624 4.527 0.000 0.000 0.300 33 F C 2.731 178.713 175.800 0.305 0.000 1.090 33 F CA 1.225 59.327 58.000 0.170 0.000 1.293 33 F CB -0.073 39.021 39.000 0.157 0.000 1.013 33 F HN 0.218 nan 8.300 nan 0.000 0.486 34 A N -0.100 122.892 122.820 0.287 0.000 1.970 34 A HA 0.115 4.435 4.320 0.000 0.000 0.216 34 A C 2.389 180.225 177.584 0.420 0.000 1.170 34 A CA 1.109 53.382 52.037 0.394 0.000 0.645 34 A CB -1.390 17.825 19.000 0.358 0.000 0.816 34 A HN 0.420 nan 8.150 nan 0.000 0.447 35 A N 0.826 123.762 122.820 0.193 0.000 1.915 35 A HA -0.157 4.163 4.320 0.000 0.000 0.220 35 A C 0.208 177.852 177.584 0.100 0.000 1.198 35 A CA 2.255 54.367 52.037 0.124 0.000 0.647 35 A CB -1.812 17.199 19.000 0.018 0.000 0.825 35 A HN 0.458 nan 8.150 nan 0.000 0.456 36 P HA -0.062 nan 4.420 nan 0.000 0.219 36 P C 1.009 178.158 177.300 -0.252 0.000 1.150 36 P CA 0.857 63.834 63.100 -0.205 0.000 0.814 36 P CB -0.163 31.277 31.700 -0.433 0.000 0.787 37 F N -2.021 117.875 119.950 -0.091 0.000 2.146 37 F HA -0.093 4.434 4.527 0.000 0.000 0.298 37 F C 2.045 177.724 175.800 -0.203 0.000 1.096 37 F CA 1.279 59.171 58.000 -0.181 0.000 1.275 37 F CB -1.207 37.632 39.000 -0.269 0.000 1.008 37 F HN -0.170 nan 8.300 nan 0.000 0.480 38 F N -0.032 120.001 119.950 0.138 0.000 2.234 38 F HA -0.111 4.416 4.527 0.000 0.000 0.299 38 F C 2.208 178.044 175.800 0.059 0.000 1.087 38 F CA 0.974 59.026 58.000 0.087 0.000 1.340 38 F CB -0.730 38.307 39.000 0.063 0.000 1.031 38 F HN -0.106 nan 8.300 nan 0.000 0.500 39 I N -0.879 119.793 120.570 0.170 0.000 2.202 39 I HA -0.252 3.918 4.170 0.000 0.000 0.242 39 I C 2.240 178.417 176.117 0.100 0.000 1.091 39 I CA 0.853 62.215 61.300 0.103 0.000 1.368 39 I CB -0.661 37.351 38.000 0.020 0.000 1.058 39 I HN -0.121 nan 8.210 nan 0.000 0.410 40 V N 1.086 121.006 119.914 0.010 0.000 2.469 40 V HA -0.290 3.830 4.120 0.000 0.000 0.251 40 V C 2.622 178.722 176.094 0.010 0.000 1.064 40 V CA 2.018 64.306 62.300 -0.019 0.000 1.066 40 V CB -0.878 30.890 31.823 -0.092 0.000 0.667 40 V HN 0.457 nan 8.190 nan 0.000 0.461 41 R N -0.462 120.053 120.500 0.025 0.000 2.115 41 R HA -0.192 4.148 4.340 0.000 0.000 0.226 41 R C 2.364 178.708 176.300 0.074 0.000 1.100 41 R CA 1.818 57.928 56.100 0.017 0.000 0.980 41 R CB -0.363 29.917 30.300 -0.034 0.000 0.875 41 R HN 0.721 nan 8.270 nan 0.000 0.445 42 H N 0.318 119.409 119.070 0.034 0.000 2.326 42 H HA -0.049 4.507 4.556 0.000 0.000 0.301 42 H C 1.986 177.323 175.328 0.015 0.000 1.081 42 H CA 1.942 58.014 56.048 0.039 0.000 1.334 42 H CB 0.129 29.923 29.762 0.052 0.000 1.385 42 H HN 0.159 nan 8.280 nan 0.000 0.504 43 Q N 0.446 120.235 119.800 -0.019 0.000 2.020 43 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 43 Q C 2.708 178.656 176.000 -0.086 0.000 0.982 43 Q CA 1.553 57.311 55.803 -0.076 0.000 0.838 43 Q CB -0.404 28.338 28.738 0.007 0.000 0.899 43 Q HN 0.537 nan 8.270 nan 0.000 0.423 44 L N 0.293 121.487 121.223 -0.050 0.000 2.127 44 L HA -0.176 4.164 4.340 0.000 0.000 0.211 44 L C 2.292 179.127 176.870 -0.057 0.000 1.089 44 L CA 0.779 55.592 54.840 -0.045 0.000 0.757 44 L CB -0.448 41.592 42.059 -0.030 0.000 0.899 44 L HN 0.158 nan 8.230 nan 0.000 0.434 45 L N -0.773 120.406 121.223 -0.074 0.000 2.478 45 L HA -0.098 4.242 4.340 0.000 0.000 0.223 45 L C 2.343 179.151 176.870 -0.103 0.000 1.140 45 L CA 0.719 55.516 54.840 -0.072 0.000 0.842 45 L CB -0.212 41.816 42.059 -0.051 0.000 0.953 45 L HN 0.243 nan 8.230 nan 0.000 0.452 46 K N -0.210 120.100 120.400 -0.151 0.000 2.067 46 K HA 0.006 4.326 4.320 0.000 0.000 0.203 46 K C 0.902 177.453 176.600 -0.082 0.000 1.048 46 K CA 0.780 56.980 56.287 -0.145 0.000 0.954 46 K CB 0.463 32.838 32.500 -0.208 0.000 0.737 46 K HN 0.017 nan 8.250 nan 0.000 0.444 47 K N 0.000 120.359 120.400 -0.068 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 47 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543