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 2kns_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFFALIPKII SSPLFKTLLS AVGSALSSSG GQE 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 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.877 174.900 -0.038 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 F N 0.369 120.153 119.950 -0.277 0.000 2.546 2 F HA -0.054 4.355 4.527 -0.198 0.000 0.298 2 F C -0.422 175.180 175.800 -0.330 0.000 1.120 2 F CA 1.453 59.236 58.000 -0.361 0.000 1.456 2 F CB 0.456 39.132 39.000 -0.541 0.000 1.088 2 F HN -0.064 8.209 8.300 -0.045 0.000 0.572 3 F N -2.212 117.828 119.950 0.151 0.000 2.717 3 F HA 0.159 4.750 4.527 0.107 0.000 0.297 3 F C -0.057 175.765 175.800 0.038 0.000 1.113 3 F CA -0.131 57.926 58.000 0.095 0.000 1.319 3 F CB -0.170 38.884 39.000 0.090 0.000 1.097 3 F HN -0.434 7.774 8.300 -0.037 0.070 0.595 4 A N -1.057 121.858 122.820 0.158 0.000 2.589 4 A HA 0.369 4.745 4.320 0.093 0.000 0.283 4 A C -0.629 176.968 177.584 0.022 0.000 1.187 4 A CA -0.243 51.846 52.037 0.087 0.000 0.957 4 A CB 0.162 19.213 19.000 0.085 0.000 1.175 4 A HN -0.723 7.368 8.150 0.113 0.127 0.532 5 L N -0.829 120.377 121.223 -0.029 0.000 2.492 5 L HA -0.168 4.140 4.340 -0.053 0.000 0.223 5 L C 0.458 177.298 176.870 -0.051 0.000 1.132 5 L CA 2.388 57.181 54.840 -0.079 0.000 0.850 5 L CB 0.146 42.082 42.059 -0.205 0.000 0.966 5 L HN -0.543 7.603 8.230 -0.035 0.063 0.454 6 I N 0.830 121.388 120.570 -0.021 0.000 2.142 6 I HA -0.231 3.942 4.170 0.005 0.000 0.240 6 I C -0.552 175.573 176.117 0.015 0.000 1.078 6 I CA 3.363 64.666 61.300 0.005 0.000 1.343 6 I CB -2.870 35.143 38.000 0.022 0.000 1.046 6 I HN 0.060 8.215 8.210 -0.006 0.051 0.405 7 P HA -0.124 4.298 4.420 0.004 0.000 0.221 7 P C 0.974 178.280 177.300 0.010 0.000 1.150 7 P CA 2.221 65.326 63.100 0.009 0.000 0.800 7 P CB -0.622 31.085 31.700 0.012 0.000 0.787 8 K N -1.781 118.624 120.400 0.008 0.000 2.305 8 K HA -0.112 4.213 4.320 0.009 0.000 0.199 8 K C 1.847 178.456 176.600 0.015 0.000 1.047 8 K CA 2.285 58.576 56.287 0.007 0.000 0.976 8 K CB 0.094 32.592 32.500 -0.003 0.000 0.765 8 K HN -0.822 7.305 8.250 0.004 0.126 0.474 9 I N 0.544 121.129 120.570 0.025 0.000 2.264 9 I HA -0.320 3.868 4.170 0.030 0.000 0.248 9 I C 0.830 177.014 176.117 0.113 0.000 1.111 9 I CA 2.878 64.214 61.300 0.061 0.000 1.382 9 I CB -0.220 37.839 38.000 0.099 0.000 1.060 9 I HN -0.058 8.023 8.210 0.017 0.139 0.418 10 I N -4.633 115.988 120.570 0.086 0.000 3.228 10 I HA -0.018 4.232 4.170 0.134 0.000 0.279 10 I C 1.468 177.608 176.117 0.038 0.000 1.221 10 I CA -0.365 60.977 61.300 0.069 0.000 1.458 10 I CB -0.619 37.376 38.000 -0.009 0.000 1.105 10 I HN -0.657 7.573 8.210 0.056 0.013 0.445 11 S N 0.505 116.221 115.700 0.026 0.000 2.387 11 S HA -0.302 4.174 4.470 0.010 0.000 0.230 11 S C 1.326 175.937 174.600 0.019 0.000 1.035 11 S CA 3.090 61.299 58.200 0.016 0.000 1.014 11 S CB 0.166 63.372 63.200 0.011 0.000 0.836 11 S HN -0.422 7.794 8.310 0.027 0.111 0.466 12 S N 1.119 116.835 115.700 0.026 0.000 2.310 12 S HA 0.151 4.631 4.470 0.017 0.000 0.205 12 S C -1.380 173.241 174.600 0.034 0.000 1.020 12 S CA 1.108 59.322 58.200 0.024 0.000 0.939 12 S CB -0.521 62.690 63.200 0.018 0.000 0.919 12 S HN -0.375 7.940 8.310 0.032 0.014 0.501 13 P HA 0.093 4.546 4.420 0.054 0.000 0.288 13 P C -1.982 175.368 177.300 0.084 0.000 1.291 13 P CA -0.345 62.801 63.100 0.076 0.000 0.766 13 P CB 0.772 32.539 31.700 0.111 0.000 1.242 14 L N -7.403 113.881 121.223 0.101 0.000 3.347 14 L HA 0.381 4.742 4.340 0.035 0.000 0.306 14 L C -0.544 176.379 176.870 0.088 0.000 1.301 14 L CA -0.265 54.614 54.840 0.065 0.000 0.985 14 L CB -0.364 41.717 42.059 0.037 0.000 1.400 14 L HN -0.281 8.020 8.230 0.117 0.000 0.601 15 F N -0.522 119.422 119.950 -0.010 0.000 2.731 15 F HA 0.120 4.642 4.527 -0.008 0.000 0.304 15 F C -0.157 175.638 175.800 -0.009 0.000 1.133 15 F CA -0.559 57.435 58.000 -0.009 0.000 1.380 15 F CB 0.029 39.022 39.000 -0.011 0.000 1.079 15 F HN -0.113 8.386 8.300 0.332 0.000 0.550 16 K N 0.025 120.133 120.400 -0.486 0.000 2.242 16 K HA -0.490 3.377 4.320 -0.755 0.000 0.206 16 K C 1.551 177.865 176.600 -0.478 0.000 1.045 16 K CA 3.030 58.991 56.287 -0.543 0.000 0.930 16 K CB -1.724 30.632 32.500 -0.240 0.000 0.726 16 K HN 0.109 8.143 8.250 -0.194 0.100 0.462 17 T N -0.010 114.361 114.554 -0.305 0.000 2.720 17 T HA -0.266 3.997 4.350 -0.145 0.000 0.268 17 T C 1.252 175.843 174.700 -0.180 0.000 1.037 17 T CA 3.185 65.180 62.100 -0.175 0.000 1.144 17 T CB -0.170 68.654 68.868 -0.073 0.000 0.864 17 T HN -0.430 7.632 8.240 -0.235 0.036 0.444 18 L N -0.456 120.640 121.223 -0.211 0.000 2.509 18 L HA 0.059 4.411 4.340 0.019 0.000 0.222 18 L C 0.841 177.649 176.870 -0.104 0.000 1.123 18 L CA 0.883 55.721 54.840 -0.003 0.000 0.856 18 L CB 0.426 42.706 42.059 0.370 0.000 0.985 18 L HN -0.094 7.878 8.230 -0.266 0.098 0.456 19 L N 0.726 121.453 121.223 -0.827 0.000 2.042 19 L HA -0.500 3.740 4.340 -0.167 0.000 0.210 19 L C 1.527 178.312 176.870 -0.142 0.000 1.076 19 L CA 3.658 58.139 54.840 -0.598 0.000 0.749 19 L CB -0.403 41.185 42.059 -0.785 0.000 0.893 19 L HN -0.119 7.234 8.230 -1.174 0.173 0.432 20 S N -2.246 113.364 115.700 -0.150 0.000 2.447 20 S HA -0.278 4.161 4.470 -0.052 0.000 0.233 20 S C 1.294 175.886 174.600 -0.014 0.000 1.006 20 S CA 3.286 61.447 58.200 -0.065 0.000 0.957 20 S CB -0.112 63.047 63.200 -0.068 0.000 0.773 20 S HN -0.413 7.755 8.310 -0.222 0.008 0.507 21 A N 1.096 123.921 122.820 0.008 0.000 1.911 21 A HA 0.005 4.340 4.320 0.025 0.000 0.212 21 A C 1.782 179.408 177.584 0.070 0.000 1.189 21 A CA 2.463 54.524 52.037 0.040 0.000 0.639 21 A CB 0.033 19.063 19.000 0.050 0.000 0.839 21 A HN -0.354 7.613 8.150 -0.010 0.176 0.449 22 V N -2.354 117.635 119.914 0.125 0.000 2.719 22 V HA -0.314 3.863 4.120 0.095 0.000 0.252 22 V C 2.050 178.207 176.094 0.105 0.000 1.065 22 V CA 3.972 66.353 62.300 0.135 0.000 1.086 22 V CB -0.354 31.601 31.823 0.220 0.000 0.700 22 V HN 0.477 8.764 8.190 0.161 0.000 0.467 23 G N -1.195 107.662 108.800 0.094 0.000 2.448 23 G HA2 -0.227 3.777 3.960 0.075 0.000 0.218 23 G HA3 -0.227 3.812 3.960 0.050 -0.049 0.218 23 G C 1.296 176.223 174.900 0.045 0.000 1.135 23 G CA 2.061 47.200 45.100 0.065 0.000 0.784 23 G HN 0.525 8.737 8.290 0.091 0.133 0.543 24 S N 0.414 116.136 115.700 0.037 0.000 2.425 24 S HA -0.114 4.372 4.470 0.026 0.000 0.225 24 S C 0.524 175.143 174.600 0.032 0.000 1.024 24 S CA 2.170 60.387 58.200 0.029 0.000 0.951 24 S CB -0.267 62.946 63.200 0.021 0.000 0.796 24 S HN -0.540 7.766 8.310 0.040 0.027 0.498 25 A N 0.360 123.202 122.820 0.038 0.000 1.975 25 A HA -0.072 4.266 4.320 0.030 0.000 0.215 25 A C 1.108 178.715 177.584 0.038 0.000 1.170 25 A CA 2.178 54.236 52.037 0.035 0.000 0.656 25 A CB -0.397 18.624 19.000 0.035 0.000 0.821 25 A HN -0.779 7.398 8.150 0.044 0.000 0.449 26 L N -4.752 116.498 121.223 0.046 0.000 2.418 26 L HA -0.106 4.262 4.340 0.046 0.000 0.218 26 L C 0.621 177.523 176.870 0.054 0.000 1.125 26 L CA 1.552 56.422 54.840 0.049 0.000 0.835 26 L CB 0.425 42.516 42.059 0.052 0.000 0.953 26 L HN -0.463 7.797 8.230 0.050 0.000 0.454 27 S N -3.708 112.021 115.700 0.049 0.000 2.539 27 S HA 0.022 4.527 4.470 0.058 0.000 0.221 27 S C 1.135 175.758 174.600 0.039 0.000 0.987 27 S CA 0.462 58.691 58.200 0.049 0.000 0.929 27 S CB 0.169 63.396 63.200 0.045 0.000 0.832 27 S HN -0.632 7.666 8.310 0.045 0.039 0.492 28 S N 0.622 116.343 115.700 0.034 0.000 2.603 28 S HA -0.052 4.432 4.470 0.025 0.000 0.220 28 S C -0.183 174.433 174.600 0.027 0.000 0.967 28 S CA 1.120 59.337 58.200 0.027 0.000 0.920 28 S CB -0.106 63.108 63.200 0.024 0.000 0.773 28 S HN -0.398 7.759 8.310 0.036 0.175 0.529 29 S N -1.471 114.248 115.700 0.033 0.000 2.651 29 S HA 0.193 4.679 4.470 0.026 0.000 0.246 29 S C 1.458 176.080 174.600 0.036 0.000 1.039 29 S CA -0.761 57.458 58.200 0.032 0.000 1.013 29 S CB 0.555 63.775 63.200 0.033 0.000 0.861 29 S HN -0.566 7.684 8.310 0.038 0.083 0.485 30 G N 2.230 111.053 108.800 0.037 0.000 2.470 30 G HA2 -0.199 3.792 3.960 0.051 0.000 0.220 30 G HA3 -0.199 3.784 3.960 0.039 0.000 0.220 30 G C 1.051 175.970 174.900 0.031 0.000 1.121 30 G CA 1.517 46.641 45.100 0.040 0.000 0.766 30 G HN -0.449 7.791 8.290 0.035 0.070 0.553 31 G N -0.412 108.403 108.800 0.025 0.000 2.448 31 G HA2 -0.284 3.686 3.960 0.017 0.000 0.219 31 G HA3 -0.284 3.686 3.960 0.017 0.000 0.219 31 G C 0.622 175.534 174.900 0.019 0.000 1.127 31 G CA 1.585 46.696 45.100 0.019 0.000 0.766 31 G HN 0.216 8.481 8.290 0.024 0.040 0.552 32 Q N -1.347 118.467 119.800 0.023 0.000 2.360 32 Q HA 0.108 4.458 4.340 0.017 0.000 0.202 32 Q C 0.005 176.020 176.000 0.026 0.000 0.915 32 Q CA -0.478 55.339 55.803 0.022 0.000 0.943 32 Q CB 0.315 29.066 28.738 0.022 0.000 1.064 32 Q HN -0.428 7.719 8.270 0.026 0.139 0.511 33 E N 0.000 120.219 120.200 0.032 0.000 2.725 33 E HA 0.000 4.373 4.350 0.038 0.000 0.291 33 E CA 0.000 56.424 56.400 0.039 0.000 0.976 33 E CB 0.000 29.735 29.700 0.059 0.000 0.812 33 E HN 0.000 8.166 8.360 0.032 0.213 0.440