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 1s5l_1_X DATA FIRST_RESID 11 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQIDKVQRSL 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.734 174.700 0.056 0.000 1.109 11 T CA 0.000 62.126 62.100 0.043 0.000 1.349 11 T CB 0.000 68.885 68.868 0.028 0.000 0.612 12 I N 0.434 121.045 120.570 0.068 0.000 2.392 12 I HA 0.855 5.025 4.170 -0.000 0.000 0.295 12 I C 0.244 176.397 176.117 0.059 0.000 0.985 12 I CA -0.612 60.739 61.300 0.084 0.000 1.221 12 I CB 1.798 39.877 38.000 0.132 0.000 1.366 12 I HN 0.654 nan 8.210 nan 0.000 0.467 13 T N 2.152 116.735 114.554 0.048 0.000 2.797 13 T HA 0.501 4.851 4.350 -0.000 0.000 0.279 13 T C -1.735 172.989 174.700 0.040 0.000 0.991 13 T CA -1.915 60.205 62.100 0.033 0.000 0.979 13 T CB 1.721 70.599 68.868 0.015 0.000 0.943 13 T HN 0.520 nan 8.240 nan 0.000 0.444 14 P HA -0.267 nan 4.420 nan 0.000 0.235 14 P C 1.492 178.821 177.300 0.049 0.000 1.143 14 P CA 1.768 64.894 63.100 0.044 0.000 0.925 14 P CB -0.076 31.642 31.700 0.031 0.000 0.765 15 S N -2.000 113.721 115.700 0.034 0.000 2.453 15 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 15 S C 1.792 176.419 174.600 0.046 0.000 1.005 15 S CA 0.544 58.763 58.200 0.031 0.000 0.949 15 S CB -0.612 62.590 63.200 0.003 0.000 0.774 15 S HN 0.167 nan 8.310 nan 0.000 0.510 16 L N 1.047 122.296 121.223 0.044 0.000 2.109 16 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 16 L C 2.380 179.323 176.870 0.122 0.000 1.086 16 L CA 1.111 55.972 54.840 0.035 0.000 0.760 16 L CB -0.232 41.863 42.059 0.061 0.000 0.910 16 L HN 0.266 nan 8.230 nan 0.000 0.437 17 K N -0.282 120.222 120.400 0.173 0.000 1.973 17 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 17 K C 2.043 178.740 176.600 0.161 0.000 1.047 17 K CA 1.402 57.820 56.287 0.218 0.000 0.937 17 K CB -0.693 31.889 32.500 0.135 0.000 0.721 17 K HN 0.370 nan 8.250 nan 0.000 0.440 18 G N 1.641 110.504 108.800 0.105 0.000 2.556 18 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.220 18 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.220 18 G C 1.369 176.316 174.900 0.078 0.000 1.156 18 G CA 1.183 46.331 45.100 0.080 0.000 0.766 18 G HN 0.303 nan 8.290 nan 0.000 0.583 19 F N 0.853 120.761 119.950 -0.070 0.000 2.126 19 F HA 0.026 4.553 4.527 0.000 0.000 0.299 19 F C 2.327 178.073 175.800 -0.091 0.000 1.096 19 F CA 1.225 59.140 58.000 -0.142 0.000 1.255 19 F CB -0.473 38.348 39.000 -0.299 0.000 0.997 19 F HN 0.179 nan 8.300 nan 0.000 0.479 20 F N -0.079 119.729 119.950 -0.236 0.000 2.163 20 F HA -0.141 4.386 4.527 0.000 0.000 0.297 20 F C 2.470 178.139 175.800 -0.218 0.000 1.094 20 F CA 0.885 58.702 58.000 -0.304 0.000 1.290 20 F CB -0.375 38.560 39.000 -0.108 0.000 1.017 20 F HN -0.107 nan 8.300 nan 0.000 0.483 21 I N -0.074 120.541 120.570 0.074 0.000 2.264 21 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 21 I C 2.697 178.799 176.117 -0.024 0.000 1.111 21 I CA 1.371 62.685 61.300 0.024 0.000 1.382 21 I CB -0.992 37.028 38.000 0.034 0.000 1.060 21 I HN 0.198 nan 8.210 nan 0.000 0.418 22 G N 1.184 109.948 108.800 -0.060 0.000 2.459 22 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 22 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 22 G C 1.618 176.458 174.900 -0.099 0.000 1.183 22 G CA 0.888 45.947 45.100 -0.069 0.000 0.776 22 G HN 0.300 nan 8.290 nan 0.000 0.552 23 L N 0.091 121.200 121.223 -0.191 0.000 1.990 23 L HA -0.055 4.285 4.340 -0.000 0.000 0.213 23 L C 2.603 179.427 176.870 -0.077 0.000 1.072 23 L CA 1.902 56.650 54.840 -0.154 0.000 0.755 23 L CB -0.750 41.189 42.059 -0.201 0.000 0.889 23 L HN 0.194 nan 8.230 nan 0.000 0.432 24 L N -0.516 120.672 121.223 -0.058 0.000 1.971 24 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 24 L C 2.595 179.447 176.870 -0.030 0.000 1.072 24 L CA 2.357 57.174 54.840 -0.039 0.000 0.758 24 L CB -1.015 41.026 42.059 -0.029 0.000 0.889 24 L HN 0.397 nan 8.230 nan 0.000 0.433 25 S N -0.426 115.259 115.700 -0.024 0.000 2.419 25 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 25 S C 1.845 176.438 174.600 -0.012 0.000 1.019 25 S CA 0.940 59.132 58.200 -0.013 0.000 0.982 25 S CB -0.902 62.294 63.200 -0.007 0.000 0.789 25 S HN 0.727 nan 8.310 nan 0.000 0.490 26 G N 1.509 110.295 108.800 -0.022 0.000 2.414 26 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 26 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 26 G C 1.609 176.499 174.900 -0.016 0.000 1.188 26 G CA 0.752 45.843 45.100 -0.016 0.000 0.783 26 G HN 0.561 nan 8.290 nan 0.000 0.537 27 A N 0.247 123.049 122.820 -0.029 0.000 1.873 27 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 27 A C 2.630 180.204 177.584 -0.017 0.000 1.193 27 A CA 2.201 54.219 52.037 -0.033 0.000 0.629 27 A CB -0.968 18.008 19.000 -0.039 0.000 0.826 27 A HN 0.299 nan 8.150 nan 0.000 0.447 28 V N -0.519 119.388 119.914 -0.011 0.000 2.252 28 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 28 V C 2.576 178.679 176.094 0.013 0.000 1.056 28 V CA 2.303 64.603 62.300 -0.000 0.000 1.022 28 V CB -0.760 31.062 31.823 -0.001 0.000 0.641 28 V HN 0.400 nan 8.190 nan 0.000 0.445 29 V N -0.834 119.090 119.914 0.017 0.000 2.548 29 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 29 V C 2.228 178.356 176.094 0.056 0.000 1.055 29 V CA 1.586 63.906 62.300 0.032 0.000 1.065 29 V CB -0.395 31.445 31.823 0.028 0.000 0.681 29 V HN 0.476 nan 8.190 nan 0.000 0.462 30 L N 1.219 122.471 121.223 0.048 0.000 2.056 30 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 30 L C 2.330 179.255 176.870 0.091 0.000 1.078 30 L CA 2.305 57.190 54.840 0.075 0.000 0.749 30 L CB -1.161 40.900 42.059 0.004 0.000 0.901 30 L HN 0.262 nan 8.230 nan 0.000 0.433 31 G N -0.572 108.247 108.800 0.032 0.000 2.433 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 31 G C 1.577 176.525 174.900 0.082 0.000 1.186 31 G CA 0.919 46.037 45.100 0.030 0.000 0.779 31 G HN 0.366 nan 8.290 nan 0.000 0.543 32 L N 0.963 122.225 121.223 0.065 0.000 2.012 32 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 32 L C 3.048 179.971 176.870 0.088 0.000 1.073 32 L CA 2.547 57.424 54.840 0.062 0.000 0.748 32 L CB -0.956 41.127 42.059 0.040 0.000 0.891 32 L HN 0.226 nan 8.230 nan 0.000 0.431 33 T N -0.491 114.131 114.554 0.113 0.000 2.597 33 T HA -0.241 4.108 4.350 -0.000 0.000 0.267 33 T C 1.661 176.430 174.700 0.116 0.000 1.053 33 T CA 2.240 64.406 62.100 0.110 0.000 1.165 33 T CB -0.566 68.389 68.868 0.146 0.000 0.863 33 T HN 0.214 nan 8.240 nan 0.000 0.427 34 F N 1.532 121.481 119.950 -0.001 0.000 2.084 34 F HA 0.053 4.580 4.527 -0.000 0.000 0.296 34 F C 2.645 178.444 175.800 -0.001 0.000 1.111 34 F CA 0.717 58.716 58.000 -0.001 0.000 1.224 34 F CB -1.258 37.741 39.000 -0.001 0.000 0.991 34 F HN 0.129 nan 8.300 nan 0.000 0.471 35 A N 0.305 123.246 122.820 0.202 0.000 1.863 35 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 35 A C 2.431 180.051 177.584 0.060 0.000 1.233 35 A CA 2.815 54.915 52.037 0.105 0.000 0.655 35 A CB -1.466 17.577 19.000 0.073 0.000 0.839 35 A HN 0.174 nan 8.150 nan 0.000 0.454 36 V N -0.028 119.913 119.914 0.044 0.000 2.250 36 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 36 V C 2.648 178.740 176.094 -0.004 0.000 1.060 36 V CA 2.393 64.703 62.300 0.016 0.000 1.030 36 V CB -0.799 31.031 31.823 0.011 0.000 0.643 36 V HN 0.575 nan 8.190 nan 0.000 0.445 37 L N -0.929 120.277 121.223 -0.028 0.000 2.017 37 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 37 L C 2.343 179.182 176.870 -0.051 0.000 1.073 37 L CA 1.754 56.554 54.840 -0.067 0.000 0.745 37 L CB -0.540 41.426 42.059 -0.154 0.000 0.894 37 L HN 0.286 nan 8.230 nan 0.000 0.432 38 I N -0.090 120.465 120.570 -0.026 0.000 2.208 38 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 38 I C 2.826 178.945 176.117 0.004 0.000 1.097 38 I CA 1.235 62.536 61.300 0.002 0.000 1.363 38 I CB -0.604 37.429 38.000 0.056 0.000 1.051 38 I HN 0.239 nan 8.210 nan 0.000 0.413 39 A N 1.531 124.356 122.820 0.008 0.000 1.845 39 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 39 A C 2.253 179.836 177.584 -0.003 0.000 1.195 39 A CA 1.617 53.658 52.037 0.006 0.000 0.616 39 A CB -0.944 18.061 19.000 0.009 0.000 0.832 39 A HN 0.404 nan 8.150 nan 0.000 0.443 40 I N -0.002 120.563 120.570 -0.009 0.000 2.700 40 I HA -0.181 3.989 4.170 -0.000 0.000 0.261 40 I C 2.291 178.399 176.117 -0.015 0.000 1.219 40 I CA 1.100 62.392 61.300 -0.012 0.000 1.463 40 I CB -0.285 37.705 38.000 -0.017 0.000 1.092 40 I HN 0.215 nan 8.210 nan 0.000 0.452 41 S N 0.060 115.749 115.700 -0.018 0.000 2.414 41 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 41 S C 1.948 176.542 174.600 -0.010 0.000 1.022 41 S CA 0.922 59.112 58.200 -0.018 0.000 0.958 41 S CB 0.064 63.250 63.200 -0.023 0.000 0.797 41 S HN 0.501 nan 8.310 nan 0.000 0.493 42 Q N 0.328 120.125 119.800 -0.005 0.000 2.089 42 Q HA 0.058 4.398 4.340 -0.000 0.000 0.195 42 Q C 1.923 177.921 176.000 -0.002 0.000 0.963 42 Q CA 0.768 56.570 55.803 -0.002 0.000 0.834 42 Q CB -0.183 28.556 28.738 0.002 0.000 0.906 42 Q HN 0.384 nan 8.270 nan 0.000 0.452 43 I N 1.459 122.027 120.570 -0.002 0.000 2.118 43 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 43 I C 1.151 177.266 176.117 -0.004 0.000 1.070 43 I CA 1.305 62.604 61.300 -0.002 0.000 1.327 43 I CB -0.869 37.129 38.000 -0.002 0.000 1.034 43 I HN 0.198 nan 8.210 nan 0.000 0.405 44 D N 2.239 122.636 120.400 -0.005 0.000 2.485 44 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 44 D C -0.016 176.280 176.300 -0.007 0.000 1.112 44 D CA -0.222 53.774 54.000 -0.006 0.000 0.911 44 D CB 0.550 41.345 40.800 -0.008 0.000 1.019 44 D HN 0.111 nan 8.370 nan 0.000 0.516 45 K N 1.050 121.447 120.400 -0.005 0.000 2.138 45 K HA 0.260 4.580 4.320 -0.000 0.000 0.251 45 K C -0.093 176.504 176.600 -0.006 0.000 1.015 45 K CA -0.727 55.557 56.287 -0.005 0.000 0.917 45 K CB 1.473 33.971 32.500 -0.003 0.000 1.021 45 K HN 0.156 nan 8.250 nan 0.000 0.485 46 V N 3.479 123.389 119.914 -0.006 0.000 2.427 46 V HA -0.007 4.113 4.120 -0.000 0.000 0.268 46 V C 0.091 176.183 176.094 -0.004 0.000 1.046 46 V CA -0.481 61.816 62.300 -0.006 0.000 0.970 46 V CB 0.556 32.375 31.823 -0.007 0.000 1.001 46 V HN 0.676 nan 8.190 nan 0.000 0.476 47 Q N 4.825 124.623 119.800 -0.004 0.000 2.244 47 Q HA 0.467 4.807 4.340 -0.000 0.000 0.278 47 Q C -0.140 175.858 176.000 -0.003 0.000 1.093 47 Q CA -0.033 55.768 55.803 -0.003 0.000 0.916 47 Q CB 0.368 29.104 28.738 -0.003 0.000 1.159 47 Q HN 0.570 nan 8.270 nan 0.000 0.384 48 R N 1.271 121.770 120.500 -0.002 0.000 2.634 48 R HA 0.444 4.784 4.340 -0.000 0.000 0.263 48 R C -1.853 174.446 176.300 -0.001 0.000 1.060 48 R CA -0.198 55.901 56.100 -0.002 0.000 0.898 48 R CB 2.240 32.539 30.300 -0.002 0.000 1.253 48 R HN 0.577 nan 8.270 nan 0.000 0.461 49 S N 2.856 118.555 115.700 -0.001 0.000 2.575 49 S HA 0.711 5.181 4.470 -0.000 0.000 0.278 49 S C -1.270 173.329 174.600 -0.001 0.000 1.139 49 S CA -0.598 57.602 58.200 -0.001 0.000 0.954 49 S CB 1.072 64.271 63.200 -0.001 0.000 1.054 49 S HN 0.428 nan 8.310 nan 0.000 0.483 50 L N 0.000 121.223 121.223 -0.000 0.000 2.949 50 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 50 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 50 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 50 L HN 0.000 nan 8.230 nan 0.000 0.502