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 2ktx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVEINVKcSG SPQcLKPcKD AGMRFGKcMN RKcHcTPK 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 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 V N -0.026 119.857 119.914 -0.051 0.000 5.673 2 V HA -0.394 3.672 4.120 -0.090 0.000 0.301 2 V C -0.927 175.093 176.094 -0.123 0.000 0.635 2 V CA 0.822 63.072 62.300 -0.083 0.000 1.074 2 V CB -1.027 30.755 31.823 -0.069 0.000 1.240 2 V HN -0.109 8.057 8.190 -0.040 0.000 0.467 3 E N -3.421 116.682 120.200 -0.162 0.000 3.702 3 E HA -0.476 4.029 4.350 -0.106 -0.218 0.159 3 E C -0.997 175.564 176.600 -0.065 0.000 1.963 3 E CA 0.501 56.779 56.400 -0.204 0.000 0.824 3 E CB -1.447 27.907 29.700 -0.576 0.000 1.065 3 E HN 0.054 8.340 8.360 -0.123 0.000 0.346 4 I N -3.191 117.379 120.570 0.000 0.000 2.488 4 I HA 0.336 4.504 4.170 -0.004 0.000 0.299 4 I C -1.121 175.016 176.117 0.034 0.000 0.984 4 I CA -1.545 59.762 61.300 0.011 0.000 1.250 4 I CB 1.464 39.471 38.000 0.013 0.000 1.389 4 I HN -0.530 7.695 8.210 0.026 0.000 0.488 5 N N 3.661 122.375 118.700 0.024 0.000 2.415 5 N HA 0.000 4.767 4.740 0.045 0.000 0.246 5 N C -0.687 174.838 175.510 0.025 0.000 1.078 5 N CA 0.015 53.084 53.050 0.030 0.000 0.942 5 N CB -0.170 38.330 38.487 0.022 0.000 1.140 5 N HN 0.184 8.571 8.380 0.013 0.000 0.501 6 V N 1.456 121.387 119.914 0.030 0.000 3.400 6 V HA -0.046 4.084 4.120 0.017 0.000 0.281 6 V C -1.323 174.783 176.094 0.020 0.000 1.617 6 V CA -0.421 61.892 62.300 0.022 0.000 1.044 6 V CB 1.511 33.348 31.823 0.022 0.000 0.858 6 V HN 0.184 8.398 8.190 0.039 0.000 0.425 7 K N -1.969 118.446 120.400 0.025 0.000 6.236 7 K HA -0.350 4.210 4.320 0.021 -0.227 0.607 7 K C -0.556 176.052 176.600 0.014 0.000 1.570 7 K CA 0.329 56.627 56.287 0.019 0.000 1.551 7 K CB -1.767 30.742 32.500 0.014 0.000 1.812 7 K HN -0.182 8.000 8.250 0.031 0.087 0.338 8 c N -0.103 118.505 118.600 0.012 0.000 2.574 8 c HA 0.107 4.684 4.570 0.011 0.000 0.335 8 c C 0.242 174.334 174.090 0.002 0.000 1.493 8 c CA -1.246 55.088 56.329 0.008 0.000 2.217 8 c CB 2.570 45.084 42.510 0.006 0.000 2.056 8 c HN -0.222 7.916 8.230 0.013 0.100 0.607 9 S N 0.825 116.526 115.700 0.001 0.000 2.993 9 S HA 0.112 4.580 4.470 -0.003 0.000 0.257 9 S C -1.042 173.557 174.600 -0.003 0.000 0.997 9 S CA -0.048 58.151 58.200 -0.001 0.000 1.191 9 S CB -0.013 63.188 63.200 0.001 0.000 1.143 9 S HN 0.304 8.617 8.310 0.004 0.000 0.655 10 G N 0.163 108.962 108.800 -0.003 0.000 2.352 10 G HA2 -0.062 3.893 3.960 -0.009 0.000 0.303 10 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.303 10 G C -0.465 174.435 174.900 0.001 0.000 1.593 10 G CA -0.099 44.999 45.100 -0.003 0.000 0.963 10 G HN -0.806 7.405 8.290 -0.002 0.078 0.685 11 S N 1.518 117.218 115.700 0.001 0.000 2.383 11 S HA -0.213 4.265 4.470 0.013 0.000 0.229 11 S C -0.321 174.290 174.600 0.018 0.000 1.030 11 S CA 3.025 61.231 58.200 0.010 0.000 1.002 11 S CB -1.568 61.636 63.200 0.008 0.000 0.829 11 S HN 0.341 8.649 8.310 -0.004 0.000 0.467 12 P HA -0.123 4.312 4.420 0.025 0.000 0.226 12 P C 1.156 178.468 177.300 0.020 0.000 1.153 12 P CA 2.179 65.291 63.100 0.019 0.000 0.777 12 P CB -0.468 31.240 31.700 0.013 0.000 0.794 13 Q N -3.134 116.676 119.800 0.016 0.000 2.398 13 Q HA -0.021 4.329 4.340 0.015 0.000 0.204 13 Q C 0.808 176.821 176.000 0.021 0.000 0.932 13 Q CA 1.760 57.573 55.803 0.016 0.000 0.916 13 Q CB 0.013 28.758 28.738 0.012 0.000 1.024 13 Q HN -0.441 7.797 8.270 0.014 0.040 0.504 14 c N -1.302 117.313 118.600 0.026 0.000 2.522 14 c HA 0.038 4.627 4.570 0.032 0.000 0.280 14 c C 1.735 175.848 174.090 0.037 0.000 1.303 14 c CA 1.807 58.156 56.329 0.034 0.000 1.709 14 c CB -0.088 42.447 42.510 0.042 0.000 2.071 14 c HN -0.352 7.725 8.230 0.024 0.167 0.492 15 L N 1.133 122.381 121.223 0.042 0.000 1.976 15 L HA -0.523 3.853 4.340 0.060 0.000 0.223 15 L C 1.237 178.129 176.870 0.035 0.000 1.081 15 L CA 3.924 58.793 54.840 0.048 0.000 0.784 15 L CB -0.350 41.741 42.059 0.054 0.000 0.896 15 L HN -0.209 8.044 8.230 0.038 0.000 0.438 16 K N -2.936 117.481 120.400 0.028 0.000 2.052 16 K HA -0.321 4.012 4.320 0.021 0.000 0.215 16 K C -0.214 176.395 176.600 0.015 0.000 1.053 16 K CA 4.806 61.105 56.287 0.020 0.000 0.934 16 K CB -2.319 30.191 32.500 0.017 0.000 0.717 16 K HN -0.561 7.707 8.250 0.029 0.000 0.450 17 P HA 0.168 4.592 4.420 0.007 0.000 0.239 17 P C 0.358 177.663 177.300 0.008 0.000 1.188 17 P CA 0.938 64.044 63.100 0.010 0.000 0.794 17 P CB -0.172 31.535 31.700 0.011 0.000 0.937 18 c N -0.236 118.372 118.600 0.013 0.000 2.485 18 c HA -0.190 4.383 4.570 0.005 0.000 0.277 18 c C 1.163 175.250 174.090 -0.005 0.000 1.376 18 c CA 3.081 59.414 56.329 0.008 0.000 1.759 18 c CB -1.538 40.985 42.510 0.022 0.000 1.970 18 c HN -0.057 8.156 8.230 0.020 0.029 0.509 19 K N -0.427 119.972 120.400 -0.002 0.000 2.365 19 K HA 0.048 4.533 4.320 -0.037 -0.188 0.197 19 K C 1.102 177.692 176.600 -0.016 0.000 1.042 19 K CA 1.630 57.907 56.287 -0.016 0.000 0.987 19 K CB -0.215 32.283 32.500 -0.002 0.000 0.779 19 K HN -0.060 8.174 8.250 0.009 0.021 0.484 20 D N -1.267 119.128 120.400 -0.008 0.000 2.305 20 D HA -0.038 4.596 4.640 -0.009 0.000 0.206 20 D C 0.855 177.149 176.300 -0.011 0.000 0.974 20 D CA 1.429 55.425 54.000 -0.007 0.000 0.871 20 D CB -0.162 40.637 40.800 -0.002 0.000 0.947 20 D HN -0.626 7.587 8.370 -0.002 0.156 0.516 21 A N -2.107 120.706 122.820 -0.011 0.000 1.873 21 A HA -0.076 4.238 4.320 -0.010 0.000 0.215 21 A C 0.719 178.291 177.584 -0.019 0.000 1.186 21 A CA 1.508 53.538 52.037 -0.013 0.000 0.616 21 A CB 0.823 19.817 19.000 -0.010 0.000 0.823 21 A HN -0.345 7.655 8.150 -0.009 0.144 0.442 22 G N -5.355 103.429 108.800 -0.027 0.000 3.288 22 G HA2 -0.119 3.819 3.960 -0.037 0.000 0.219 22 G HA3 -0.119 3.822 3.960 -0.032 0.000 0.219 22 G C -0.521 174.347 174.900 -0.054 0.000 0.944 22 G CA -0.478 44.599 45.100 -0.037 0.000 0.854 22 G HN -0.535 7.739 8.290 -0.027 0.000 0.632 23 M N -0.326 119.241 119.600 -0.055 0.000 2.219 23 M HA 0.120 4.552 4.480 -0.081 0.000 0.280 23 M C 0.286 176.504 176.300 -0.136 0.000 1.189 23 M CA 0.859 56.112 55.300 -0.078 0.000 1.010 23 M CB 0.925 33.496 32.600 -0.050 0.000 1.422 23 M HN -0.328 7.937 8.290 -0.042 0.000 0.504 24 R N -0.068 120.303 120.500 -0.214 0.000 1.121 24 R HA -0.016 4.062 4.340 -0.437 0.000 0.083 24 R C 0.500 176.566 176.300 -0.389 0.000 1.153 24 R CA 1.056 56.876 56.100 -0.467 0.000 2.054 24 R CB 0.682 30.548 30.300 -0.724 0.000 0.854 24 R HN -0.293 7.883 8.270 -0.157 0.000 0.703 25 F N -3.996 115.961 119.950 0.011 0.000 2.403 25 F HA 0.035 4.569 4.527 0.011 0.000 0.320 25 F C 0.213 176.024 175.800 0.019 0.000 1.176 25 F CA -0.464 57.544 58.000 0.013 0.000 1.206 25 F CB 0.199 39.206 39.000 0.012 0.000 1.235 25 F HN -0.133 7.478 8.300 -1.148 0.000 0.565 26 G N -1.532 107.395 108.800 0.212 0.000 2.432 26 G HA2 0.554 4.580 3.960 0.110 0.000 0.331 26 G HA3 0.554 4.572 3.960 0.097 0.000 0.331 26 G C -1.894 173.072 174.900 0.111 0.000 1.170 26 G CA -0.716 44.460 45.100 0.126 0.000 0.943 26 G HN 0.003 8.449 8.290 0.262 0.000 0.483 27 K N 0.895 121.350 120.400 0.091 0.000 2.592 27 K HA 0.098 4.442 4.320 0.040 0.000 0.265 27 K C -1.840 174.781 176.600 0.035 0.000 1.006 27 K CA -0.508 55.814 56.287 0.059 0.000 0.907 27 K CB 3.587 36.127 32.500 0.067 0.000 1.309 27 K HN 0.007 8.317 8.250 0.100 0.000 0.452 28 c N 6.167 124.765 118.600 -0.003 0.000 2.601 28 c HA 0.060 4.736 4.570 -0.031 -0.125 0.409 28 c C -0.755 173.253 174.090 -0.138 0.000 1.293 28 c CA -0.451 55.849 56.329 -0.049 0.000 2.101 28 c CB -0.112 42.379 42.510 -0.032 0.000 2.639 28 c HN 0.409 8.640 8.230 0.003 0.000 0.592 29 M N 7.024 126.444 119.600 -0.300 0.000 2.277 29 M HA 0.199 4.545 4.480 -0.224 0.000 0.282 29 M C -1.336 174.728 176.300 -0.393 0.000 1.074 29 M CA 0.515 55.574 55.300 -0.401 0.000 0.954 29 M CB 3.143 35.368 32.600 -0.625 0.000 1.672 29 M HN 0.520 8.636 8.290 -0.290 0.000 0.471 30 N N 4.251 122.834 118.700 -0.194 0.000 2.740 30 N HA -0.352 4.347 4.740 -0.070 0.000 0.248 30 N C -0.875 174.593 175.510 -0.069 0.000 1.062 30 N CA 0.928 53.914 53.050 -0.106 0.000 0.704 30 N CB -1.106 37.334 38.487 -0.079 0.000 0.968 30 N HN 0.802 9.090 8.380 -0.154 0.000 0.547 31 R N -6.038 114.422 120.500 -0.066 0.000 3.423 31 R HA -0.437 3.885 4.340 -0.030 0.000 0.271 31 R C -2.003 174.289 176.300 -0.012 0.000 1.093 31 R CA 1.031 57.112 56.100 -0.031 0.000 0.730 31 R CB -1.757 28.535 30.300 -0.014 0.000 1.190 31 R HN 0.225 8.446 8.270 -0.081 0.000 0.437 32 K N -2.313 118.070 120.400 -0.028 0.000 2.571 32 K HA 0.220 4.574 4.320 0.056 0.000 0.252 32 K C -2.049 174.611 176.600 0.100 0.000 0.956 32 K CA -0.752 55.568 56.287 0.055 0.000 0.822 32 K CB 3.253 35.832 32.500 0.132 0.000 1.286 32 K HN -0.514 7.531 8.250 -0.102 0.144 0.439 33 c N 6.605 125.275 118.600 0.116 0.000 2.667 33 c HA -0.028 4.595 4.570 0.089 0.000 0.392 33 c C -0.120 174.121 174.090 0.251 0.000 1.332 33 c CA 0.109 56.517 56.329 0.132 0.000 1.594 33 c CB -2.497 40.062 42.510 0.081 0.000 2.345 33 c HN 0.757 9.032 8.230 0.076 0.000 0.594 34 H N 4.465 123.545 119.070 0.017 0.000 2.472 34 H HA 0.246 4.810 4.556 0.014 0.000 0.335 34 H C -1.086 174.257 175.328 0.026 0.000 1.136 34 H CA -0.368 55.691 56.048 0.018 0.000 1.264 34 H CB 3.291 33.065 29.762 0.019 0.000 1.486 34 H HN -0.130 8.266 8.280 0.193 0.000 0.517 35 c N -0.929 117.740 118.600 0.116 0.000 3.171 35 c HA 0.522 5.237 4.570 0.113 -0.077 0.308 35 c C -0.825 173.298 174.090 0.056 0.000 1.334 35 c CA -2.095 54.283 56.329 0.082 0.000 1.473 35 c CB 3.794 46.330 42.510 0.044 0.000 1.866 35 c HN 0.679 8.940 8.230 0.051 0.000 0.465 36 T N 3.883 118.471 114.554 0.057 0.000 2.729 36 T HA 0.356 4.738 4.350 0.054 0.000 0.296 36 T C -1.770 172.914 174.700 -0.026 0.000 0.928 36 T CA -1.045 61.079 62.100 0.040 0.000 1.045 36 T CB -0.203 68.730 68.868 0.108 0.000 0.902 36 T HN 0.045 8.322 8.240 0.061 0.000 0.500 37 P HA 0.174 4.560 4.420 -0.056 0.000 0.282 37 P C -0.789 176.483 177.300 -0.046 0.000 1.287 37 P CA -1.885 61.189 63.100 -0.043 0.000 0.792 37 P CB 0.998 32.678 31.700 -0.032 0.000 1.163 38 K N 0.000 120.371 120.400 -0.049 0.000 0.000 38 K HA 0.000 4.287 4.320 -0.055 0.000 0.000 38 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 38 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 38 K HN 0.000 8.221 8.250 -0.049 0.000 0.000