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 1ktx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVEINVKcSG SPQcLKPcKD AGMRFGKcMN RKcHcTP 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 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 V N -0.097 119.843 119.914 0.043 0.000 2.699 2 V HA 0.165 4.296 4.120 0.017 0.000 0.311 2 V C -1.412 174.742 176.094 0.100 0.000 1.160 2 V CA -2.210 60.108 62.300 0.030 0.000 1.313 2 V CB -0.642 31.168 31.823 -0.023 0.000 1.553 2 V HN -0.224 8.001 8.190 0.058 0.000 0.630 3 E N -0.062 120.208 120.200 0.118 0.000 3.352 3 E HA 0.232 4.747 4.350 0.274 0.000 0.254 3 E C -1.110 175.544 176.600 0.089 0.000 1.229 3 E CA -0.149 56.356 56.400 0.174 0.000 0.949 3 E CB 0.251 30.054 29.700 0.172 0.000 1.373 3 E HN -0.240 8.163 8.360 0.071 0.000 0.392 4 I N -1.090 119.522 120.570 0.069 0.000 3.891 4 I HA 0.045 4.233 4.170 0.030 0.000 0.331 4 I C -1.288 174.845 176.117 0.027 0.000 1.406 4 I CA -0.273 61.049 61.300 0.037 0.000 1.139 4 I CB 0.006 38.021 38.000 0.024 0.000 1.056 4 I HN -0.105 8.157 8.210 0.087 0.000 0.399 5 N N 0.682 119.402 118.700 0.035 0.000 3.171 5 N HA 0.082 4.819 4.740 -0.005 0.000 0.239 5 N C -2.298 173.205 175.510 -0.012 0.000 1.275 5 N CA 0.114 53.170 53.050 0.010 0.000 0.920 5 N CB 2.214 40.713 38.487 0.020 0.000 1.554 5 N HN -0.636 7.696 8.380 0.062 0.086 0.504 6 V N -3.545 116.334 119.914 -0.058 0.000 2.656 6 V HA 0.306 4.464 4.120 -0.158 -0.134 0.312 6 V C -1.854 174.164 176.094 -0.126 0.000 1.181 6 V CA -1.519 60.698 62.300 -0.138 0.000 1.250 6 V CB -0.957 30.750 31.823 -0.194 0.000 1.468 6 V HN 0.099 8.261 8.190 -0.046 0.000 0.651 7 K N -2.606 117.751 120.400 -0.072 0.000 2.222 7 K HA 0.047 4.334 4.320 -0.056 0.000 0.290 7 K C -2.055 174.533 176.600 -0.020 0.000 1.724 7 K CA 0.630 56.887 56.287 -0.050 0.000 0.865 7 K CB -0.874 31.596 32.500 -0.050 0.000 1.406 7 K HN -0.125 8.311 8.250 -0.048 -0.215 0.415 8 c N 3.075 121.672 118.600 -0.004 0.000 3.226 8 c HA 0.114 4.685 4.570 0.002 0.000 0.365 8 c C -0.868 173.232 174.090 0.017 0.000 1.027 8 c CA -0.751 55.582 56.329 0.006 0.000 1.319 8 c CB 0.007 42.522 42.510 0.010 0.000 1.718 8 c HN 0.196 8.424 8.230 -0.003 0.000 0.554 9 S N 5.088 120.797 115.700 0.014 0.000 3.334 9 S HA 0.074 4.561 4.470 0.028 0.000 0.188 9 S C 0.422 175.031 174.600 0.015 0.000 1.404 9 S CA -0.139 58.073 58.200 0.020 0.000 1.040 9 S CB -0.874 62.339 63.200 0.022 0.000 1.352 9 S HN 0.244 8.559 8.310 0.008 0.000 0.501 10 G N 2.617 111.424 108.800 0.013 0.000 3.161 10 G HA2 0.263 4.228 3.960 0.008 0.000 0.328 10 G HA3 0.263 4.227 3.960 0.007 0.000 0.328 10 G C -0.950 173.956 174.900 0.010 0.000 1.037 10 G CA -1.192 43.913 45.100 0.009 0.000 1.416 10 G HN -0.120 8.180 8.290 0.016 0.000 0.486 11 S N 4.786 120.493 115.700 0.011 0.000 2.531 11 S HA -0.249 4.229 4.470 0.014 0.000 0.235 11 S C -1.037 173.568 174.600 0.007 0.000 1.061 11 S CA 3.445 61.651 58.200 0.011 0.000 1.250 11 S CB -0.747 62.460 63.200 0.011 0.000 1.183 11 S HN -0.328 7.895 8.310 0.013 0.095 0.413 12 P HA -0.068 4.450 4.420 0.002 -0.097 0.262 12 P C -1.444 175.857 177.300 0.002 0.000 1.455 12 P CA 1.216 64.317 63.100 0.003 0.000 1.217 12 P CB -1.347 30.354 31.700 0.002 0.000 1.625 13 Q N 0.173 119.973 119.800 0.001 0.000 5.163 13 Q HA -0.117 4.222 4.340 -0.002 0.000 0.259 13 Q C -0.271 175.727 176.000 -0.002 0.000 0.852 13 Q CA 1.741 57.544 55.803 -0.001 0.000 0.670 13 Q CB 0.720 29.459 28.738 0.001 0.000 0.841 13 Q HN 0.217 8.541 8.270 0.001 -0.054 0.619 14 c N 0.717 119.318 118.600 0.001 0.000 2.598 14 c HA 0.069 4.661 4.570 -0.009 -0.027 0.291 14 c C 1.519 175.608 174.090 -0.001 0.000 1.437 14 c CA 3.086 59.415 56.329 -0.000 0.000 1.864 14 c CB 0.927 43.445 42.510 0.013 0.000 2.068 14 c HN 0.330 8.455 8.230 0.004 0.108 0.618 15 L N -0.057 121.170 121.223 0.006 0.000 2.201 15 L HA -0.257 4.195 4.340 0.008 -0.107 0.212 15 L C 0.589 177.460 176.870 0.002 0.000 1.105 15 L CA 2.551 57.395 54.840 0.007 0.000 0.775 15 L CB 0.064 42.129 42.059 0.010 0.000 0.913 15 L HN 0.172 8.328 8.230 0.009 0.079 0.440 16 K N -0.912 119.488 120.400 -0.000 0.000 1.978 16 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 16 K C 0.131 176.728 176.600 -0.004 0.000 1.049 16 K CA 4.436 60.722 56.287 -0.002 0.000 0.939 16 K CB -1.718 30.781 32.500 -0.002 0.000 0.721 16 K HN -0.830 7.504 8.250 0.001 -0.084 0.441 17 P HA -0.159 4.255 4.420 -0.009 0.000 0.218 17 P C 0.050 177.343 177.300 -0.011 0.000 1.149 17 P CA 1.786 64.879 63.100 -0.011 0.000 0.817 17 P CB 0.089 31.780 31.700 -0.016 0.000 0.785 18 c N -1.197 117.397 118.600 -0.010 0.000 2.447 18 c HA 0.190 4.755 4.570 -0.008 0.000 0.402 18 c C -0.737 173.353 174.090 0.000 0.000 1.356 18 c CA -2.172 54.153 56.329 -0.006 0.000 1.712 18 c CB -1.905 40.601 42.510 -0.005 0.000 2.540 18 c HN -0.360 7.764 8.230 -0.009 0.100 0.593 19 K N 2.560 122.960 120.400 -0.000 0.000 3.216 19 K HA 0.013 4.327 4.320 0.004 0.009 0.277 19 K C -1.111 175.490 176.600 0.002 0.000 1.246 19 K CA 1.212 57.500 56.287 0.002 0.000 1.227 19 K CB -0.788 31.712 32.500 0.001 0.000 1.487 19 K HN -0.446 7.699 8.250 -0.003 0.103 0.341 20 D N -1.597 118.805 120.400 0.002 0.000 2.680 20 D HA 0.080 4.721 4.640 0.001 0.000 0.295 20 D C -0.100 176.202 176.300 0.003 0.000 1.097 20 D CA 1.093 55.094 54.000 0.002 0.000 0.952 20 D CB 1.409 42.209 40.800 -0.001 0.000 1.491 20 D HN -0.008 8.142 8.370 0.003 0.221 0.486 21 A N 0.059 122.883 122.820 0.006 0.000 2.039 21 A HA 0.290 4.613 4.320 0.004 0.000 0.205 21 A C -0.820 176.772 177.584 0.013 0.000 2.297 21 A CA 0.523 52.565 52.037 0.007 0.000 1.472 21 A CB 1.026 20.029 19.000 0.006 0.000 1.030 21 A HN -0.301 7.854 8.150 0.008 0.000 0.511 22 G N -2.901 105.912 108.800 0.022 0.000 3.108 22 G HA2 0.311 4.285 3.960 0.024 0.000 0.268 22 G HA3 0.311 4.292 3.960 0.035 0.000 0.268 22 G C -1.151 173.771 174.900 0.037 0.000 1.361 22 G CA -0.723 44.394 45.100 0.029 0.000 1.047 22 G HN -0.319 7.986 8.290 0.025 0.000 0.540 23 M N -2.569 117.057 119.600 0.043 0.000 2.486 23 M HA 0.018 4.520 4.480 0.036 0.000 0.264 23 M C -0.795 175.544 176.300 0.064 0.000 1.125 23 M CA 1.665 56.991 55.300 0.044 0.000 1.144 23 M CB 1.365 33.985 32.600 0.034 0.000 1.353 23 M HN -0.049 8.267 8.290 0.043 0.000 0.466 24 R N -4.991 115.565 120.500 0.093 0.000 2.733 24 R HA 0.104 4.525 4.340 0.135 0.000 0.272 24 R C -1.981 174.466 176.300 0.244 0.000 1.029 24 R CA -0.506 55.673 56.100 0.133 0.000 0.888 24 R CB 2.970 33.320 30.300 0.083 0.000 1.251 24 R HN -0.679 7.643 8.270 0.087 0.000 0.464 25 F N -0.335 119.650 119.950 0.059 0.000 2.225 25 F HA -0.060 4.479 4.527 0.020 0.000 0.424 25 F C -2.551 173.283 175.800 0.057 0.000 0.848 25 F CA 0.683 58.709 58.000 0.044 0.000 0.855 25 F CB 2.668 41.689 39.000 0.035 0.000 1.166 25 F HN 0.579 9.019 8.300 0.234 0.000 0.566 26 G N -3.042 105.905 108.800 0.245 0.000 2.752 26 G HA2 0.067 4.124 3.960 0.048 0.000 0.298 26 G HA3 0.067 4.230 3.960 0.316 -0.013 0.298 26 G C -2.129 172.926 174.900 0.257 0.000 1.434 26 G CA 0.421 45.659 45.100 0.229 0.000 1.004 26 G HN -0.853 7.632 8.290 0.325 0.000 0.560 27 K N -0.889 119.586 120.400 0.123 0.000 2.682 27 K HA -0.343 4.105 4.320 0.042 -0.103 0.590 27 K C -2.511 174.110 176.600 0.035 0.000 2.569 27 K CA 1.182 57.507 56.287 0.064 0.000 1.990 27 K CB 0.389 32.922 32.500 0.056 0.000 2.662 27 K HN -0.195 8.151 8.250 0.082 -0.047 0.269 28 c N -2.808 115.802 118.600 0.016 0.000 2.547 28 c HA 0.419 5.028 4.570 0.001 -0.038 0.327 28 c C -0.907 173.182 174.090 -0.002 0.000 1.076 28 c CA -2.467 53.865 56.329 0.006 0.000 1.390 28 c CB -0.287 42.228 42.510 0.009 0.000 1.918 28 c HN 0.153 8.392 8.230 0.015 0.000 0.438 29 M N 4.806 124.399 119.600 -0.011 0.000 4.047 29 M HA -0.338 4.133 4.480 -0.016 0.000 0.157 29 M C -1.140 175.153 176.300 -0.012 0.000 1.532 29 M CA 1.156 56.449 55.300 -0.011 0.000 1.097 29 M CB -1.049 31.548 32.600 -0.006 0.000 1.346 29 M HN 0.625 8.797 8.290 -0.019 0.107 0.190 30 N N -2.829 115.861 118.700 -0.016 0.000 1.856 30 N HA -0.309 4.423 4.740 -0.013 0.000 0.213 30 N C -0.839 174.652 175.510 -0.032 0.000 0.694 30 N CA 2.519 55.560 53.050 -0.015 0.000 4.309 30 N CB -0.674 37.810 38.487 -0.005 0.000 0.726 30 N HN 0.508 8.875 8.380 -0.021 0.000 0.251 31 R N 4.844 125.320 120.500 -0.040 0.000 2.265 31 R HA 0.145 4.412 4.340 -0.123 0.000 0.328 31 R C -1.276 174.977 176.300 -0.079 0.000 0.969 31 R CA -1.457 54.586 56.100 -0.095 0.000 0.832 31 R CB 0.669 30.907 30.300 -0.103 0.000 1.139 31 R HN -0.563 7.557 8.270 -0.024 0.136 0.457 32 K N 6.932 127.277 120.400 -0.092 0.000 2.234 32 K HA 0.134 4.433 4.320 -0.035 0.000 0.277 32 K C -0.783 175.770 176.600 -0.078 0.000 1.038 32 K CA -0.902 55.350 56.287 -0.057 0.000 0.888 32 K CB 0.762 33.236 32.500 -0.043 0.000 1.091 32 K HN 0.177 8.364 8.250 -0.105 0.000 0.467 33 c N 3.240 121.821 118.600 -0.032 0.000 2.717 33 c HA -0.164 4.808 4.570 0.006 -0.398 0.392 33 c C 1.634 175.717 174.090 -0.010 0.000 1.269 33 c CA 1.459 57.788 56.329 0.001 0.000 1.727 33 c CB -0.245 42.301 42.510 0.061 0.000 2.623 33 c HN 0.310 8.408 8.230 -0.012 0.124 0.631 34 H N 2.668 121.794 119.070 0.092 0.000 2.872 34 H HA 0.096 4.689 4.556 0.061 0.000 0.273 34 H C -0.433 174.965 175.328 0.117 0.000 1.205 34 H CA -0.177 55.935 56.048 0.107 0.000 1.342 34 H CB -0.829 29.051 29.762 0.197 0.000 1.469 34 H HN -0.042 8.380 8.280 0.237 0.000 0.487 35 c N 5.615 124.303 118.600 0.147 0.000 2.183 35 c HA 0.225 4.872 4.570 0.127 0.000 0.409 35 c C -0.678 173.448 174.090 0.059 0.000 1.022 35 c CA -2.657 53.732 56.329 0.100 0.000 1.367 35 c CB -2.340 40.203 42.510 0.055 0.000 1.650 35 c HN 0.174 8.466 8.230 0.102 0.000 0.499 36 T N 4.862 119.458 114.554 0.070 0.000 3.209 36 T HA 0.349 4.687 4.350 -0.020 0.000 0.366 36 T C -2.936 171.797 174.700 0.054 0.000 1.293 36 T CA -2.561 59.523 62.100 -0.027 0.000 1.417 36 T CB 1.160 69.904 68.868 -0.208 0.000 1.013 36 T HN -0.356 7.847 8.240 0.167 0.137 0.572 37 P HA 0.000 4.589 4.420 0.169 -0.068 0.216 37 P CA 0.000 63.162 63.100 0.104 0.000 0.800 37 P CB 0.000 31.744 31.700 0.074 0.000 0.726