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 2l79_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIHKQKEKSR LQGGVLVNEI LNHMKRATQI PSYKKLIMY 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 3.976 3.960 0.027 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.122 45.100 0.037 0.000 0.502 2 I N -0.675 119.929 120.570 0.057 0.000 2.423 2 I HA -0.163 4.034 4.170 0.045 0.000 0.254 2 I C -0.482 175.704 176.117 0.115 0.000 1.151 2 I CA -0.348 60.989 61.300 0.062 0.000 1.421 2 I CB 0.535 38.561 38.000 0.043 0.000 1.079 2 I HN -0.259 7.980 8.210 0.048 0.000 0.431 3 H N 0.429 119.499 119.070 0.000 0.000 2.742 3 H HA 0.039 4.596 4.556 0.001 0.000 0.302 3 H C -0.527 174.801 175.328 0.001 0.000 1.069 3 H CA -0.209 55.839 56.048 0.001 0.000 1.446 3 H CB 0.211 29.973 29.762 0.001 0.000 1.462 3 H HN -0.288 8.073 8.280 0.183 0.029 0.499 4 K N 4.401 124.762 120.400 -0.065 0.000 2.245 4 K HA 0.220 4.471 4.320 -0.115 0.000 0.234 4 K C -0.030 176.409 176.600 -0.270 0.000 1.021 4 K CA -0.826 55.381 56.287 -0.134 0.000 0.898 4 K CB 1.068 33.545 32.500 -0.039 0.000 1.163 4 K HN 0.182 8.489 8.250 0.095 0.000 0.459 5 Q N 0.691 120.392 119.800 -0.166 0.000 2.454 5 Q HA 0.028 4.244 4.340 -0.205 0.000 0.247 5 Q C -0.748 175.193 176.000 -0.098 0.000 1.028 5 Q CA 0.152 55.867 55.803 -0.147 0.000 0.910 5 Q CB 0.631 29.318 28.738 -0.086 0.000 1.276 5 Q HN 0.065 8.269 8.270 -0.111 0.000 0.489 6 K N -0.159 120.198 120.400 -0.073 0.000 2.395 6 K HA 0.323 4.631 4.320 -0.020 0.000 0.247 6 K C -1.200 175.390 176.600 -0.018 0.000 0.973 6 K CA -0.837 55.433 56.287 -0.029 0.000 0.828 6 K CB 1.202 33.700 32.500 -0.004 0.000 1.272 6 K HN -0.002 8.200 8.250 -0.081 0.000 0.439 7 E N 0.761 120.957 120.200 -0.007 0.000 2.399 7 E HA -0.012 4.333 4.350 -0.007 0.000 0.206 7 E C -0.304 176.296 176.600 0.001 0.000 0.812 7 E CA 0.435 56.832 56.400 -0.004 0.000 1.138 7 E CB 0.645 30.343 29.700 -0.004 0.000 1.140 7 E HN 0.373 8.732 8.360 -0.002 0.000 0.536 8 K N -0.117 120.286 120.400 0.005 0.000 2.288 8 K HA 0.170 4.493 4.320 0.006 0.000 0.234 8 K C -0.572 176.035 176.600 0.012 0.000 1.037 8 K CA -0.665 55.627 56.287 0.008 0.000 0.914 8 K CB 1.020 33.525 32.500 0.008 0.000 1.197 8 K HN -0.539 7.715 8.250 0.006 0.000 0.471 9 S N -0.096 115.611 115.700 0.012 0.000 2.584 9 S HA -0.064 4.416 4.470 0.016 0.000 0.270 9 S C -0.682 173.929 174.600 0.018 0.000 1.346 9 S CA 0.438 58.647 58.200 0.014 0.000 1.018 9 S CB 0.506 63.713 63.200 0.011 0.000 0.899 9 S HN -0.003 8.313 8.310 0.009 0.000 0.542 10 R N 1.644 122.157 120.500 0.021 0.000 3.321 10 R HA 0.117 4.468 4.340 0.019 0.000 0.285 10 R C -1.674 174.639 176.300 0.022 0.000 1.149 10 R CA 0.186 56.300 56.100 0.024 0.000 1.191 10 R CB 0.822 31.143 30.300 0.036 0.000 1.276 10 R HN 0.067 8.349 8.270 0.021 0.000 0.429 11 L N 6.228 127.459 121.223 0.014 0.000 2.358 11 L HA 0.438 4.785 4.340 0.011 0.000 0.268 11 L C 1.455 178.327 176.870 0.003 0.000 1.032 11 L CA -1.186 53.660 54.840 0.009 0.000 0.805 11 L CB 2.085 44.148 42.059 0.006 0.000 1.253 11 L HN 0.231 8.468 8.230 0.012 0.000 0.452 12 Q N 1.007 120.805 119.800 -0.003 0.000 2.029 12 Q HA -0.346 3.984 4.340 -0.017 0.000 0.209 12 Q C 2.192 178.188 176.000 -0.007 0.000 0.999 12 Q CA 3.243 59.040 55.803 -0.011 0.000 0.857 12 Q CB -0.166 28.564 28.738 -0.014 0.000 0.926 12 Q HN 0.662 8.931 8.270 -0.002 0.000 0.415 13 G N -2.050 106.748 108.800 -0.004 0.000 2.507 13 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.221 13 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.221 13 G C 1.235 176.134 174.900 -0.001 0.000 1.119 13 G CA 1.283 46.382 45.100 -0.003 0.000 0.751 13 G HN 0.372 8.660 8.290 -0.004 0.000 0.574 14 G N 2.196 110.997 108.800 0.002 0.000 2.507 14 G HA2 -0.355 3.608 3.960 0.005 0.000 0.221 14 G HA3 -0.355 3.659 3.960 0.007 -0.050 0.221 14 G C 1.422 176.325 174.900 0.005 0.000 1.119 14 G CA 1.677 46.779 45.100 0.005 0.000 0.751 14 G HN -0.251 7.898 8.290 0.002 0.142 0.574 15 V N 0.487 120.402 119.914 0.002 0.000 2.439 15 V HA -0.553 3.570 4.120 0.004 0.000 0.253 15 V C 1.155 177.251 176.094 0.004 0.000 1.074 15 V CA 2.889 65.189 62.300 0.001 0.000 1.076 15 V CB -0.376 31.444 31.823 -0.006 0.000 0.664 15 V HN -0.005 8.047 8.190 -0.001 0.137 0.461 16 L N 0.236 121.461 121.223 0.003 0.000 2.137 16 L HA -0.346 3.996 4.340 0.005 0.000 0.213 16 L C 1.623 178.499 176.870 0.010 0.000 1.085 16 L CA 2.946 57.789 54.840 0.005 0.000 0.760 16 L CB -0.607 41.453 42.059 0.002 0.000 0.893 16 L HN 0.083 8.170 8.230 0.001 0.144 0.434 17 V N -3.823 116.097 119.914 0.011 0.000 2.439 17 V HA -0.663 3.466 4.120 0.015 0.000 0.253 17 V C 1.499 177.608 176.094 0.026 0.000 1.074 17 V CA 3.658 65.968 62.300 0.017 0.000 1.076 17 V CB -0.980 30.853 31.823 0.016 0.000 0.664 17 V HN 0.301 8.355 8.190 0.009 0.142 0.461 18 N N 0.799 119.512 118.700 0.021 0.000 2.184 18 N HA -0.418 4.336 4.740 0.023 0.000 0.190 18 N C 1.945 177.473 175.510 0.030 0.000 1.011 18 N CA 3.501 56.564 53.050 0.022 0.000 0.867 18 N CB -0.243 38.252 38.487 0.013 0.000 0.993 18 N HN 0.318 8.562 8.380 0.015 0.144 0.433 19 E N 0.057 120.275 120.200 0.031 0.000 2.233 19 E HA -0.358 4.012 4.350 0.032 0.000 0.199 19 E C 2.231 178.879 176.600 0.080 0.000 1.004 19 E CA 2.537 58.961 56.400 0.041 0.000 0.819 19 E CB -0.685 29.033 29.700 0.031 0.000 0.738 19 E HN 0.104 8.334 8.360 0.024 0.144 0.478 20 I N 1.468 122.099 120.570 0.101 0.000 2.185 20 I HA -0.479 3.886 4.170 0.326 0.000 0.246 20 I C 1.275 177.496 176.117 0.172 0.000 1.088 20 I CA 3.489 64.919 61.300 0.216 0.000 1.347 20 I CB 0.059 38.156 38.000 0.162 0.000 1.041 20 I HN 0.181 8.265 8.210 0.069 0.167 0.415 21 L N -2.900 118.355 121.223 0.053 0.000 2.043 21 L HA -0.545 3.764 4.340 -0.051 0.000 0.212 21 L C 1.565 178.409 176.870 -0.044 0.000 1.075 21 L CA 3.856 58.686 54.840 -0.017 0.000 0.752 21 L CB -1.490 40.563 42.059 -0.009 0.000 0.891 21 L HN 0.009 8.163 8.230 0.052 0.108 0.432 22 N N -1.249 117.456 118.700 0.008 0.000 2.000 22 N HA -0.413 4.321 4.740 -0.010 0.000 0.198 22 N C 2.419 177.927 175.510 -0.003 0.000 1.057 22 N CA 3.073 56.129 53.050 0.009 0.000 0.858 22 N CB -0.375 38.135 38.487 0.038 0.000 1.057 22 N HN -0.337 7.965 8.380 0.033 0.098 0.423 23 H N 0.683 119.750 119.070 -0.005 0.000 2.353 23 H HA -0.275 4.278 4.556 -0.005 0.000 0.298 23 H C 2.313 177.638 175.328 -0.006 0.000 1.103 23 H CA 3.092 59.137 56.048 -0.005 0.000 1.293 23 H CB -0.236 29.524 29.762 -0.004 0.000 1.372 23 H HN -0.675 7.724 8.280 0.198 0.000 0.501 24 M N -0.816 118.233 119.600 -0.920 0.000 2.195 24 M HA -0.396 3.507 4.480 -0.961 0.000 0.260 24 M C 1.724 177.841 176.300 -0.305 0.000 1.066 24 M CA 3.132 58.004 55.300 -0.712 0.000 1.089 24 M CB -0.681 31.674 32.600 -0.408 0.000 1.377 24 M HN 0.171 7.984 8.290 -0.658 0.082 0.411 25 K N -1.648 118.637 120.400 -0.192 0.000 2.059 25 K HA -0.343 3.918 4.320 -0.099 0.000 0.212 25 K C 2.801 179.349 176.600 -0.087 0.000 1.050 25 K CA 3.038 59.261 56.287 -0.106 0.000 0.927 25 K CB -0.876 31.585 32.500 -0.064 0.000 0.714 25 K HN -0.040 7.945 8.250 -0.186 0.154 0.447 26 R N -2.111 118.346 120.500 -0.073 0.000 2.115 26 R HA -0.358 3.966 4.340 -0.026 0.000 0.239 26 R C 2.891 179.165 176.300 -0.044 0.000 1.133 26 R CA 3.539 59.618 56.100 -0.036 0.000 0.935 26 R CB -0.455 29.847 30.300 0.005 0.000 0.853 26 R HN -0.383 7.840 8.270 -0.078 0.000 0.433 27 A N -2.545 120.237 122.820 -0.063 0.000 1.972 27 A HA -0.160 4.146 4.320 -0.023 0.000 0.219 27 A C 2.212 179.756 177.584 -0.066 0.000 1.169 27 A CA 2.701 54.707 52.037 -0.051 0.000 0.635 27 A CB -0.912 18.055 19.000 -0.054 0.000 0.810 27 A HN -0.239 7.853 8.150 -0.097 0.000 0.446 28 T N -0.131 114.371 114.554 -0.087 0.000 2.897 28 T HA -0.290 4.003 4.350 -0.095 0.000 0.271 28 T C 1.219 175.868 174.700 -0.085 0.000 1.084 28 T CA 3.121 65.167 62.100 -0.089 0.000 1.123 28 T CB -0.497 68.318 68.868 -0.088 0.000 0.865 28 T HN -0.035 8.027 8.240 -0.103 0.116 0.496 29 Q N -1.330 118.430 119.800 -0.066 0.000 2.435 29 Q HA -0.080 4.223 4.340 -0.062 0.000 0.207 29 Q C -0.142 175.824 176.000 -0.056 0.000 0.956 29 Q CA 0.695 56.464 55.803 -0.056 0.000 0.917 29 Q CB 1.211 29.926 28.738 -0.038 0.000 0.997 29 Q HN -0.512 7.553 8.270 -0.060 0.169 0.497 30 I N -1.107 119.430 120.570 -0.056 0.000 2.552 30 I HA 0.172 4.306 4.170 -0.060 0.000 0.253 30 I C -2.814 173.293 176.117 -0.017 0.000 1.386 30 I CA -3.072 58.207 61.300 -0.036 0.000 1.057 30 I CB 1.839 39.838 38.000 -0.001 0.000 1.451 30 I HN -0.186 7.792 8.210 -0.058 0.197 0.483 31 P HA 0.425 4.844 4.420 -0.002 0.000 0.282 31 P C -0.907 176.461 177.300 0.113 0.000 1.286 31 P CA -0.393 62.705 63.100 -0.004 0.000 0.777 31 P CB 0.820 32.474 31.700 -0.076 0.000 1.184 32 S N -2.257 113.517 115.700 0.124 0.000 2.618 32 S HA 0.006 4.560 4.470 0.139 0.000 0.242 32 S C -0.321 174.395 174.600 0.194 0.000 0.972 32 S CA -0.046 58.237 58.200 0.139 0.000 1.004 32 S CB -0.158 63.088 63.200 0.076 0.000 0.778 32 S HN 0.029 8.391 8.310 0.085 0.000 0.459 33 Y N 1.373 121.672 120.300 -0.001 0.000 2.183 33 Y HA -0.100 4.451 4.550 0.000 0.000 0.380 33 Y C -0.694 175.206 175.900 0.001 0.000 1.308 33 Y CA -2.750 55.350 58.100 -0.000 0.000 1.813 33 Y CB 0.485 38.944 38.460 -0.002 0.000 1.584 33 Y HN -0.692 7.798 8.280 0.513 0.098 0.665 34 K N 0.491 120.555 120.400 -0.559 0.000 2.227 34 K HA 0.096 4.171 4.320 -0.409 0.000 0.280 34 K C -0.576 175.399 176.600 -1.041 0.000 1.041 34 K CA -0.510 55.421 56.287 -0.594 0.000 0.905 34 K CB 0.013 32.353 32.500 -0.267 0.000 1.068 34 K HN -0.055 8.036 8.250 -0.265 0.000 0.470 35 K N 4.162 124.153 120.400 -0.681 0.000 2.156 35 K HA 0.075 4.077 4.320 -0.529 0.000 0.250 35 K C -0.977 175.509 176.600 -0.189 0.000 0.955 35 K CA -0.381 55.639 56.287 -0.444 0.000 0.855 35 K CB 1.226 33.593 32.500 -0.221 0.000 1.101 35 K HN 0.283 8.264 8.250 -0.449 0.000 0.434 36 L N 1.921 123.091 121.223 -0.090 0.000 2.920 36 L HA 0.173 4.486 4.340 -0.046 0.000 0.168 36 L C -1.061 175.816 176.870 0.010 0.000 1.141 36 L CA 0.617 55.435 54.840 -0.036 0.000 0.859 36 L CB 1.046 43.092 42.059 -0.023 0.000 1.398 36 L HN 0.321 8.516 8.230 -0.058 0.000 0.517 37 I N -4.107 116.486 120.570 0.039 0.000 2.525 37 I HA 0.200 4.426 4.170 0.093 0.000 0.301 37 I C -0.205 175.962 176.117 0.084 0.000 0.992 37 I CA -0.605 60.744 61.300 0.082 0.000 1.162 37 I CB 2.008 40.066 38.000 0.095 0.000 1.332 37 I HN -0.674 7.558 8.210 0.036 0.000 0.458 38 M N 0.798 120.458 119.600 0.100 0.000 2.657 38 M HA 0.063 4.547 4.480 0.007 0.000 0.262 38 M C 0.169 176.443 176.300 -0.044 0.000 1.213 38 M CA 0.669 55.964 55.300 -0.007 0.000 1.182 38 M CB 0.174 32.707 32.600 -0.110 0.000 1.303 38 M HN -0.171 8.227 8.290 0.180 0.000 0.501 39 Y N 0.000 120.309 120.300 0.016 0.000 2.660 39 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 39 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 39 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 39 Y HN 0.000 8.520 8.280 0.400 0.000 0.758