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 1nbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccRNTLAR NcYNAcRFTG GSQPTcGILc DcIHVTTTTc PSSHPS 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 K HA 0.000 4.194 4.320 -0.209 0.000 0.191 1 K C 0.000 176.238 176.600 -0.603 0.000 0.988 1 K CA 0.000 56.054 56.287 -0.388 0.000 0.838 1 K CB 0.000 32.343 32.500 -0.262 0.000 1.064 2 S N 2.046 117.557 115.700 -0.315 0.000 2.571 2 S HA 0.288 4.736 4.470 -0.285 -0.149 0.284 2 S C -1.178 173.251 174.600 -0.286 0.000 1.128 2 S CA -0.748 57.288 58.200 -0.273 0.000 0.970 2 S CB 1.250 64.368 63.200 -0.137 0.000 1.039 2 S HN 0.115 8.296 8.310 -0.216 0.000 0.485 3 c N 5.418 123.856 118.600 -0.270 0.000 2.626 3 c HA 0.302 4.837 4.570 -0.189 -0.079 0.310 3 c C -0.902 173.101 174.090 -0.144 0.000 1.191 3 c CA -0.625 55.592 56.329 -0.186 0.000 1.517 3 c CB 2.693 45.146 42.510 -0.095 0.000 2.102 3 c HN 0.082 8.152 8.230 -0.267 0.000 0.479 4 c N 3.028 121.579 118.600 -0.083 0.000 2.454 4 c HA 0.317 4.936 4.570 0.082 0.000 0.336 4 c C 0.639 174.776 174.090 0.079 0.000 1.189 4 c CA -0.525 55.805 56.329 0.001 0.000 1.877 4 c CB 3.716 46.163 42.510 -0.105 0.000 2.348 4 c HN 0.610 8.627 8.230 -0.097 0.155 0.508 5 R N 2.155 122.705 120.500 0.083 0.000 2.323 5 R HA -0.153 4.100 4.340 -0.145 0.000 0.198 5 R C -1.732 174.532 176.300 -0.059 0.000 0.988 5 R CA 1.565 57.609 56.100 -0.092 0.000 1.041 5 R CB -0.504 29.639 30.300 -0.261 0.000 0.926 5 R HN 0.546 8.909 8.270 0.155 0.000 0.476 6 N N -4.862 113.826 118.700 -0.020 0.000 3.185 6 N HA 0.093 4.819 4.740 -0.023 0.000 0.238 6 N C -1.253 174.254 175.510 -0.006 0.000 1.451 6 N CA -1.267 51.773 53.050 -0.017 0.000 0.888 6 N CB 1.398 39.875 38.487 -0.017 0.000 1.413 6 N HN -0.802 7.509 8.380 -0.003 0.067 0.511 7 T N 1.147 115.697 114.554 -0.005 0.000 2.881 7 T HA -0.324 4.026 4.350 0.001 0.000 0.270 7 T C 1.802 176.511 174.700 0.014 0.000 1.068 7 T CA 3.766 65.868 62.100 0.003 0.000 1.131 7 T CB -0.014 68.854 68.868 0.000 0.000 0.871 7 T HN 0.359 8.594 8.240 -0.009 0.000 0.479 8 L N 0.423 121.653 121.223 0.012 0.000 1.990 8 L HA -0.298 4.053 4.340 0.018 0.000 0.213 8 L C 1.236 178.128 176.870 0.036 0.000 1.072 8 L CA 3.150 58.001 54.840 0.019 0.000 0.755 8 L CB -0.547 41.519 42.059 0.011 0.000 0.889 8 L HN -0.316 7.883 8.230 0.005 0.034 0.432 9 A N -2.651 120.191 122.820 0.036 0.000 1.929 9 A HA -0.123 4.239 4.320 0.070 0.000 0.216 9 A C 2.189 179.831 177.584 0.096 0.000 1.176 9 A CA 2.876 54.950 52.037 0.061 0.000 0.628 9 A CB -1.108 17.922 19.000 0.050 0.000 0.816 9 A HN -0.008 7.998 8.150 0.020 0.157 0.444 10 R N -0.763 119.769 120.500 0.053 0.000 2.103 10 R HA -0.309 4.055 4.340 0.041 0.000 0.242 10 R C 1.894 178.280 176.300 0.143 0.000 1.142 10 R CA 2.568 58.709 56.100 0.067 0.000 0.960 10 R CB -0.791 29.514 30.300 0.008 0.000 0.858 10 R HN 0.417 8.592 8.270 0.023 0.110 0.439 11 N N -0.637 118.118 118.700 0.092 0.000 2.080 11 N HA -0.207 4.582 4.740 0.082 0.000 0.189 11 N C 2.238 177.800 175.510 0.087 0.000 1.036 11 N CA 2.449 55.545 53.050 0.077 0.000 0.846 11 N CB -0.485 38.025 38.487 0.039 0.000 1.015 11 N HN -0.412 7.777 8.380 0.065 0.230 0.423 12 c N 1.079 119.731 118.600 0.087 0.000 2.391 12 c HA -0.374 4.230 4.570 0.058 0.000 0.276 12 c C 1.677 175.846 174.090 0.132 0.000 1.217 12 c CA 3.774 60.157 56.329 0.090 0.000 1.766 12 c CB -1.933 40.627 42.510 0.084 0.000 2.046 12 c HN 0.130 8.406 8.230 0.077 0.000 0.475 13 Y N 0.726 121.047 120.300 0.035 0.000 2.184 13 Y HA -0.397 4.178 4.550 0.042 0.000 0.290 13 Y C 1.773 177.703 175.900 0.051 0.000 1.129 13 Y CA 3.595 61.719 58.100 0.041 0.000 1.144 13 Y CB 0.181 38.664 38.460 0.037 0.000 0.995 13 Y HN 0.344 8.588 8.280 0.267 0.196 0.513 14 N N -0.890 117.937 118.700 0.212 0.000 2.223 14 N HA -0.370 4.410 4.740 0.067 0.000 0.185 14 N C 2.271 177.837 175.510 0.094 0.000 1.016 14 N CA 2.892 56.016 53.050 0.124 0.000 0.863 14 N CB -0.701 37.882 38.487 0.160 0.000 0.983 14 N HN 0.187 8.633 8.380 0.284 0.104 0.429 15 A N 0.552 123.421 122.820 0.081 0.000 1.897 15 A HA -0.092 4.289 4.320 0.100 0.000 0.215 15 A C 1.850 179.487 177.584 0.088 0.000 1.181 15 A CA 2.991 55.072 52.037 0.073 0.000 0.620 15 A CB -0.859 18.151 19.000 0.016 0.000 0.821 15 A HN 0.240 8.330 8.150 0.088 0.114 0.443 16 c N -0.516 118.099 118.600 0.025 0.000 2.422 16 c HA -0.059 4.528 4.570 0.027 0.000 0.279 16 c C 2.671 176.736 174.090 -0.042 0.000 1.305 16 c CA 1.608 57.932 56.329 -0.008 0.000 1.757 16 c CB -2.582 39.905 42.510 -0.038 0.000 1.962 16 c HN 0.362 8.410 8.230 0.012 0.189 0.499 17 R N 1.001 121.439 120.500 -0.102 0.000 2.115 17 R HA -0.200 4.052 4.340 -0.147 0.000 0.230 17 R C 0.931 177.221 176.300 -0.016 0.000 1.111 17 R CA 2.127 58.157 56.100 -0.117 0.000 0.976 17 R CB -0.586 29.595 30.300 -0.198 0.000 0.870 17 R HN -0.348 7.740 8.270 -0.112 0.115 0.445 18 F N -2.395 117.516 119.950 -0.065 0.000 2.051 18 F HA -0.277 4.231 4.527 -0.033 0.000 0.296 18 F C 0.270 176.048 175.800 -0.037 0.000 1.122 18 F CA 2.483 60.460 58.000 -0.038 0.000 1.201 18 F CB 0.494 39.480 39.000 -0.023 0.000 0.978 18 F HN -0.549 7.755 8.300 0.208 0.121 0.472 19 T N -2.019 112.664 114.554 0.215 0.000 2.640 19 T HA -0.063 4.383 4.350 0.161 0.000 0.316 19 T C 1.002 175.713 174.700 0.017 0.000 1.036 19 T CA 0.088 62.260 62.100 0.120 0.000 1.009 19 T CB 1.420 70.348 68.868 0.100 0.000 1.017 19 T HN -0.183 8.056 8.240 0.248 0.150 0.530 20 G N -3.164 105.643 108.800 0.011 0.000 3.332 20 G HA2 -0.021 3.922 3.960 -0.029 0.000 0.242 20 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.242 20 G C -0.705 174.189 174.900 -0.011 0.000 1.276 20 G CA -0.480 44.613 45.100 -0.011 0.000 0.988 20 G HN 0.071 8.380 8.290 0.031 0.000 0.517 21 G N 0.409 109.201 108.800 -0.013 0.000 2.347 21 G HA2 0.251 4.203 3.960 -0.014 0.000 0.314 21 G HA3 0.251 4.202 3.960 -0.016 0.000 0.314 21 G C -1.081 173.791 174.900 -0.047 0.000 1.126 21 G CA -1.246 43.842 45.100 -0.021 0.000 0.929 21 G HN -0.772 7.376 8.290 -0.009 0.136 0.441 22 S N 5.507 121.182 115.700 -0.042 0.000 2.580 22 S HA -0.303 4.132 4.470 -0.058 0.000 0.261 22 S C 1.019 175.575 174.600 -0.075 0.000 1.366 22 S CA -0.033 58.137 58.200 -0.051 0.000 0.996 22 S CB 1.398 64.581 63.200 -0.028 0.000 0.902 22 S HN 0.112 8.406 8.310 -0.028 0.000 0.566 23 Q N 1.806 121.559 119.800 -0.078 0.000 2.135 23 Q HA -0.216 3.983 4.340 -0.235 0.000 0.204 23 Q C -0.056 175.948 176.000 0.005 0.000 0.981 23 Q CA 5.093 60.843 55.803 -0.088 0.000 0.856 23 Q CB -1.742 26.981 28.738 -0.026 0.000 0.902 23 Q HN 0.697 8.936 8.270 -0.052 0.000 0.425 24 P HA -0.182 4.281 4.420 0.071 0.000 0.214 24 P C 1.577 178.903 177.300 0.043 0.000 1.162 24 P CA 3.162 66.287 63.100 0.042 0.000 0.879 24 P CB -0.446 31.267 31.700 0.021 0.000 0.786 25 T N 1.448 116.012 114.554 0.016 0.000 2.737 25 T HA -0.486 3.880 4.350 0.026 0.000 0.269 25 T C 2.105 176.823 174.700 0.030 0.000 1.040 25 T CA 4.632 66.743 62.100 0.017 0.000 1.142 25 T CB -0.183 68.686 68.868 0.001 0.000 0.861 25 T HN -0.474 7.767 8.240 0.002 0.000 0.456 26 c N 0.953 119.555 118.600 0.003 0.000 2.473 26 c HA -0.219 4.373 4.570 0.037 0.000 0.279 26 c C 2.649 176.879 174.090 0.233 0.000 1.250 26 c CA 2.980 59.323 56.329 0.024 0.000 1.713 26 c CB -1.553 40.759 42.510 -0.331 0.000 2.066 26 c HN 0.151 8.251 8.230 -0.034 0.110 0.474 27 G N -1.122 107.853 108.800 0.292 0.000 2.498 27 G HA2 -0.285 3.915 3.960 0.293 0.000 0.219 27 G HA3 -0.285 3.811 3.960 0.226 0.000 0.219 27 G C 1.367 176.349 174.900 0.137 0.000 1.119 27 G CA 1.911 47.162 45.100 0.251 0.000 0.766 27 G HN -0.086 8.339 8.290 0.224 0.000 0.552 28 I N 2.129 122.762 120.570 0.105 0.000 2.260 28 I HA -0.370 3.843 4.170 0.073 0.000 0.237 28 I C 2.142 178.306 176.117 0.078 0.000 1.075 28 I CA 3.669 65.015 61.300 0.076 0.000 1.376 28 I CB 0.365 38.397 38.000 0.053 0.000 1.107 28 I HN 0.022 8.068 8.210 0.100 0.224 0.420 29 L N -0.766 120.500 121.223 0.073 0.000 2.056 29 L HA -0.321 4.050 4.340 0.051 0.000 0.207 29 L C 0.816 177.730 176.870 0.074 0.000 1.078 29 L CA 2.939 57.816 54.840 0.061 0.000 0.749 29 L CB -0.078 42.010 42.059 0.049 0.000 0.901 29 L HN 0.070 8.230 8.230 0.074 0.115 0.433 30 c N -6.218 112.445 118.600 0.105 0.000 2.576 30 c HA -0.031 4.594 4.570 0.092 0.000 0.267 30 c C -0.916 173.246 174.090 0.120 0.000 1.364 30 c CA -1.322 55.079 56.329 0.120 0.000 1.723 30 c CB -1.591 41.026 42.510 0.180 0.000 1.778 30 c HN -0.347 7.942 8.230 0.119 0.012 0.572 31 D N -2.758 117.714 120.400 0.120 0.000 2.699 31 D HA -0.388 4.454 4.640 0.126 -0.127 0.239 31 D C -1.380 175.031 176.300 0.185 0.000 1.136 31 D CA 1.348 55.431 54.000 0.138 0.000 0.668 31 D CB -2.431 38.439 40.800 0.117 0.000 1.060 31 D HN -0.103 8.183 8.370 0.110 0.150 0.429 32 c N -4.671 114.001 118.600 0.120 0.000 2.325 32 c HA 0.383 5.077 4.570 0.049 -0.095 0.370 32 c C -0.502 173.516 174.090 -0.121 0.000 1.217 32 c CA -0.752 55.574 56.329 -0.005 0.000 2.254 32 c CB 2.314 44.734 42.510 -0.151 0.000 2.282 32 c HN -0.236 7.946 8.230 0.141 0.133 0.564 33 I N -4.913 115.492 120.570 -0.276 0.000 3.660 33 I HA 0.568 4.664 4.170 -0.124 0.000 0.287 33 I C -2.219 173.849 176.117 -0.082 0.000 1.142 33 I CA -2.107 59.049 61.300 -0.240 0.000 1.121 33 I CB 2.772 40.465 38.000 -0.511 0.000 1.373 33 I HN 0.518 8.535 8.210 -0.322 0.000 0.473 34 H N 2.138 121.134 119.070 -0.124 0.000 2.924 34 H HA 0.702 5.377 4.556 -0.072 -0.162 0.333 34 H C -0.889 174.398 175.328 -0.069 0.000 0.979 34 H CA -0.804 55.201 56.048 -0.072 0.000 1.326 34 H CB 1.756 31.501 29.762 -0.029 0.000 1.600 34 H HN -0.016 8.261 8.280 -0.005 0.000 0.520 35 V N 1.947 121.718 119.914 -0.238 0.000 2.713 35 V HA 0.444 4.563 4.120 -0.002 0.000 0.307 35 V C -0.483 175.555 176.094 -0.093 0.000 1.052 35 V CA -1.807 60.431 62.300 -0.103 0.000 0.967 35 V CB 2.070 33.832 31.823 -0.101 0.000 1.019 35 V HN -0.029 7.786 8.190 -0.455 0.102 0.459 36 T N -0.182 114.385 114.554 0.022 0.000 3.316 36 T HA 0.201 4.545 4.350 -0.009 0.000 0.253 36 T C 0.151 174.852 174.700 0.001 0.000 0.995 36 T CA -1.252 60.859 62.100 0.019 0.000 1.031 36 T CB -0.250 68.657 68.868 0.065 0.000 1.125 36 T HN 0.063 8.321 8.240 0.030 0.000 0.539 37 T N 0.737 115.279 114.554 -0.020 0.000 2.652 37 T HA -0.030 4.316 4.350 -0.006 0.000 0.319 37 T C 0.569 175.261 174.700 -0.015 0.000 1.029 37 T CA -0.158 61.932 62.100 -0.016 0.000 0.990 37 T CB 0.775 69.629 68.868 -0.023 0.000 1.098 37 T HN -0.572 7.574 8.240 -0.044 0.068 0.520 38 T N -0.637 113.910 114.554 -0.011 0.000 2.708 38 T HA -0.091 4.253 4.350 -0.009 0.000 0.266 38 T C 0.005 174.695 174.700 -0.018 0.000 1.037 38 T CA 2.083 64.176 62.100 -0.011 0.000 1.146 38 T CB 0.003 68.867 68.868 -0.007 0.000 0.865 38 T HN 0.170 8.404 8.240 -0.009 0.000 0.435 39 T N -1.038 113.503 114.554 -0.021 0.000 2.733 39 T HA 0.015 4.345 4.350 -0.033 0.000 0.312 39 T C -1.635 173.049 174.700 -0.026 0.000 1.590 39 T CA -0.992 61.093 62.100 -0.025 0.000 1.005 39 T CB 1.779 70.636 68.868 -0.017 0.000 1.528 39 T HN -0.540 7.689 8.240 -0.018 0.000 0.496 40 c N 3.513 122.096 118.600 -0.029 0.000 2.592 40 c HA 0.056 4.607 4.570 -0.032 0.000 0.408 40 c C 0.185 174.275 174.090 0.001 0.000 1.436 40 c CA -1.045 55.271 56.329 -0.022 0.000 1.595 40 c CB -1.836 40.657 42.510 -0.027 0.000 2.487 40 c HN 0.278 8.489 8.230 -0.032 0.000 0.610 41 P HA 0.129 4.558 4.420 0.015 0.000 0.275 41 P C 0.473 177.788 177.300 0.025 0.000 1.266 41 P CA -0.933 62.185 63.100 0.030 0.000 0.793 41 P CB 1.115 32.847 31.700 0.054 0.000 1.074 42 S N -0.089 115.618 115.700 0.012 0.000 2.383 42 S HA -0.335 4.126 4.470 -0.015 0.000 0.229 42 S C 1.200 175.782 174.600 -0.030 0.000 1.030 42 S CA 2.535 60.730 58.200 -0.008 0.000 1.002 42 S CB -0.249 62.947 63.200 -0.006 0.000 0.829 42 S HN 0.249 8.568 8.310 0.016 0.000 0.467 43 S N -0.268 115.433 115.700 0.002 0.000 2.428 43 S HA -0.105 4.296 4.470 -0.115 0.000 0.230 43 S C -0.816 173.551 174.600 -0.388 0.000 1.014 43 S CA 2.215 60.373 58.200 -0.069 0.000 0.957 43 S CB 0.394 63.664 63.200 0.116 0.000 0.784 43 S HN -0.323 7.982 8.310 0.053 0.036 0.499 44 H N -1.457 117.595 119.070 -0.029 0.000 2.651 44 H HA 0.325 4.858 4.556 -0.038 0.000 0.252 44 H C -1.754 173.545 175.328 -0.048 0.000 1.365 44 H CA -2.760 53.263 56.048 -0.042 0.000 1.539 44 H CB 1.335 31.064 29.762 -0.055 0.000 1.621 44 H HN -0.896 7.270 8.280 0.074 0.158 0.526 45 P HA -0.093 4.438 4.420 -0.007 -0.115 0.218 45 P C -0.300 176.993 177.300 -0.013 0.000 1.149 45 P CA 0.830 63.922 63.100 -0.014 0.000 0.817 45 P CB 0.901 32.584 31.700 -0.028 0.000 0.785 46 S N 0.000 115.691 115.700 -0.016 0.000 2.498 46 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 46 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 46 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 46 S HN 0.000 8.304 8.310 -0.010 0.000 0.517