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 2w3k_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT XPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.876 176.870 0.009 0.000 1.165 0 L CA 0.000 54.845 54.840 0.009 0.000 0.813 0 L CB 0.000 42.064 42.059 0.008 0.000 0.961 1 c N 0.217 118.823 118.600 0.010 0.000 2.419 1 c HA -0.033 4.537 4.570 -0.000 0.000 0.283 1 c C 2.436 176.526 174.090 0.000 0.000 1.373 1 c CA 1.356 57.690 56.329 0.008 0.000 1.781 1 c CB -0.948 41.563 42.510 0.001 0.000 1.886 1 c HN 0.610 nan 8.230 nan 0.000 0.520 2 S N -0.074 115.625 115.700 -0.002 0.000 2.515 2 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 2 S C 0.575 175.175 174.600 -0.001 0.000 0.987 2 S CA 0.430 58.628 58.200 -0.004 0.000 0.936 2 S CB -0.127 63.069 63.200 -0.005 0.000 0.766 2 S HN 0.616 nan 8.310 nan 0.000 0.528 3 L N 2.820 124.043 121.223 0.001 0.000 2.272 3 L HA 0.230 4.570 4.340 -0.000 0.000 0.284 3 L C -0.452 176.419 176.870 0.002 0.000 1.045 3 L CA -0.134 54.707 54.840 0.001 0.000 0.842 3 L CB 0.462 42.522 42.059 0.002 0.000 1.224 3 L HN 0.020 nan 8.230 nan 0.000 0.430 4 D N 3.286 123.686 120.400 0.001 0.000 2.686 4 D HA -0.288 4.352 4.640 -0.000 0.000 0.235 4 D C 0.722 177.023 176.300 0.002 0.000 1.160 4 D CA 1.293 55.293 54.000 0.000 0.000 0.645 4 D CB -0.732 40.068 40.800 -0.001 0.000 1.039 4 D HN 0.869 nan 8.370 nan 0.000 0.423 5 N N -0.964 117.739 118.700 0.004 0.000 2.714 5 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 5 N C 0.915 176.434 175.510 0.015 0.000 1.117 5 N CA 2.320 55.375 53.050 0.009 0.000 0.719 5 N CB -1.262 37.230 38.487 0.007 0.000 1.081 5 N HN 1.110 nan 8.380 nan 0.000 0.557 6 G N -0.209 108.599 108.800 0.013 0.000 2.187 6 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.261 6 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.261 6 G C 0.445 175.353 174.900 0.012 0.000 1.000 6 G CA 1.014 46.123 45.100 0.016 0.000 0.718 6 G HN 0.951 nan 8.290 nan 0.000 0.519 7 D N -2.791 117.612 120.400 0.005 0.000 3.079 7 D HA -0.204 4.436 4.640 -0.000 0.000 0.214 7 D C 0.903 177.201 176.300 -0.005 0.000 1.145 7 D CA 1.318 55.318 54.000 -0.000 0.000 0.958 7 D CB -1.700 39.101 40.800 0.001 0.000 1.117 7 D HN 0.859 nan 8.370 nan 0.000 0.416 8 c N 0.104 118.703 118.600 -0.001 0.000 2.605 8 c HA 0.217 4.787 4.570 -0.000 0.000 0.404 8 c C 1.946 176.012 174.090 -0.040 0.000 1.284 8 c CA -0.693 55.629 56.329 -0.012 0.000 2.199 8 c CB 0.916 43.434 42.510 0.014 0.000 2.647 8 c HN 0.233 nan 8.230 nan 0.000 0.604 9 D N -0.314 120.042 120.400 -0.074 0.000 2.123 9 D HA -0.028 4.611 4.640 -0.000 0.000 0.200 9 D C 1.580 177.782 176.300 -0.164 0.000 0.976 9 D CA 1.486 55.419 54.000 -0.112 0.000 0.831 9 D CB 0.295 41.010 40.800 -0.141 0.000 0.974 9 D HN 0.706 nan 8.370 nan 0.000 0.469 10 Q N -1.322 118.346 119.800 -0.220 0.000 3.065 10 Q HA 0.246 4.586 4.340 -0.000 0.000 0.208 10 Q C -0.392 175.533 176.000 -0.125 0.000 1.163 10 Q CA -0.719 54.882 55.803 -0.336 0.000 0.338 10 Q CB 0.157 28.445 28.738 -0.750 0.000 5.725 10 Q HN -0.030 nan 8.270 nan 0.000 0.301 11 F N 1.140 121.092 119.950 0.004 0.000 2.529 11 F HA 0.201 4.728 4.527 0.000 0.000 0.365 11 F C 0.238 176.112 175.800 0.123 0.000 1.102 11 F CA -1.177 56.871 58.000 0.080 0.000 1.271 11 F CB 0.291 39.396 39.000 0.176 0.000 1.120 11 F HN 0.226 nan 8.300 nan 0.000 0.579 12 c N 4.406 123.186 118.600 0.300 0.000 2.369 12 c HA 0.713 5.283 4.570 -0.000 0.000 0.322 12 c C -0.676 173.514 174.090 0.167 0.000 1.258 12 c CA -0.330 56.129 56.329 0.218 0.000 1.487 12 c CB -0.547 42.015 42.510 0.087 0.000 2.165 12 c HN 0.828 nan 8.230 nan 0.000 0.483 13 H N 1.815 120.915 119.070 0.049 0.000 2.747 13 H HA 0.506 5.062 4.556 -0.000 0.000 0.371 13 H C -0.795 174.545 175.328 0.020 0.000 1.161 13 H CA -0.606 55.459 56.048 0.027 0.000 1.167 13 H CB 1.115 30.891 29.762 0.023 0.000 1.732 13 H HN 0.599 nan 8.280 nan 0.000 0.544 14 E N 1.421 121.692 120.200 0.120 0.000 2.073 14 E HA 0.243 4.593 4.350 -0.000 0.000 0.269 14 E C -0.724 175.917 176.600 0.069 0.000 0.917 14 E CA -0.417 56.025 56.400 0.070 0.000 0.757 14 E CB 1.312 31.033 29.700 0.034 0.000 1.111 14 E HN 0.449 nan 8.360 nan 0.000 0.410 15 E N 2.522 122.758 120.200 0.060 0.000 2.158 15 E HA 0.116 4.466 4.350 -0.000 0.000 0.271 15 E C -0.566 176.051 176.600 0.028 0.000 0.911 15 E CA -0.427 55.999 56.400 0.042 0.000 0.767 15 E CB 1.130 30.851 29.700 0.035 0.000 1.120 15 E HN 0.387 nan 8.360 nan 0.000 0.405 16 Q N 2.654 122.467 119.800 0.022 0.000 2.457 16 Q HA -0.347 3.993 4.340 -0.000 0.000 0.283 16 Q C -0.247 175.762 176.000 0.015 0.000 1.234 16 Q CA 0.607 56.419 55.803 0.016 0.000 0.877 16 Q CB -1.499 27.247 28.738 0.013 0.000 1.250 16 Q HN 0.834 nan 8.270 nan 0.000 0.481 17 N N -0.775 117.935 118.700 0.017 0.000 2.735 17 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 17 N C -1.204 174.315 175.510 0.016 0.000 1.083 17 N CA 1.097 54.156 53.050 0.015 0.000 0.703 17 N CB -0.480 38.013 38.487 0.010 0.000 1.005 17 N HN 0.447 nan 8.380 nan 0.000 0.550 18 S N -0.808 114.905 115.700 0.021 0.000 2.564 18 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 18 S C -0.313 174.306 174.600 0.032 0.000 1.124 18 S CA -0.532 57.681 58.200 0.022 0.000 0.869 18 S CB 2.105 65.316 63.200 0.018 0.000 1.105 18 S HN 0.072 nan 8.310 nan 0.000 0.472 19 V N 3.076 123.009 119.914 0.032 0.000 2.555 19 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 19 V C 0.125 176.248 176.094 0.048 0.000 1.044 19 V CA -0.184 62.144 62.300 0.045 0.000 1.026 19 V CB 1.195 33.040 31.823 0.037 0.000 0.981 19 V HN 0.621 nan 8.190 nan 0.000 0.480 20 V N 6.381 126.338 119.914 0.072 0.000 2.444 20 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 20 V C -0.162 175.983 176.094 0.085 0.000 1.022 20 V CA -0.375 61.959 62.300 0.056 0.000 0.850 20 V CB 1.389 33.230 31.823 0.031 0.000 0.992 20 V HN 1.060 nan 8.190 nan 0.000 0.426 21 c N 5.540 124.175 118.600 0.058 0.000 2.405 21 c HA 0.902 5.472 4.570 -0.000 0.000 0.365 21 c C 0.627 174.746 174.090 0.048 0.000 1.233 21 c CA -0.200 56.170 56.329 0.068 0.000 2.230 21 c CB 0.545 43.071 42.510 0.026 0.000 2.443 21 c HN 1.058 nan 8.230 nan 0.000 0.556 22 S N 0.519 116.268 115.700 0.082 0.000 2.685 22 S HA 0.833 5.303 4.470 -0.000 0.000 0.282 22 S C -1.120 173.442 174.600 -0.063 0.000 1.159 22 S CA -0.654 57.585 58.200 0.066 0.000 0.833 22 S CB 0.839 64.111 63.200 0.119 0.000 1.151 22 S HN 0.820 nan 8.310 nan 0.000 0.485 23 c N 0.937 119.482 118.600 -0.091 0.000 2.779 23 c HA 0.961 5.531 4.570 -0.000 0.000 0.314 23 c C 1.034 175.019 174.090 -0.175 0.000 1.231 23 c CA -0.558 55.559 56.329 -0.354 0.000 1.652 23 c CB 0.959 43.368 42.510 -0.168 0.000 2.198 23 c HN 1.221 nan 8.230 nan 0.000 0.483 24 A N 1.434 124.050 122.820 -0.339 0.000 2.366 24 A HA 0.457 4.777 4.320 -0.000 0.000 0.250 24 A C 0.556 178.272 177.584 0.220 0.000 1.099 24 A CA -0.064 52.039 52.037 0.110 0.000 0.794 24 A CB 0.144 19.191 19.000 0.077 0.000 1.056 24 A HN 0.908 nan 8.150 nan 0.000 0.499 25 R N -0.354 120.279 120.500 0.221 0.000 2.585 25 R HA 0.242 4.582 4.340 -0.000 0.000 0.275 25 R C 1.157 177.560 176.300 0.172 0.000 1.018 25 R CA 1.533 57.733 56.100 0.167 0.000 1.072 25 R CB -0.274 30.101 30.300 0.124 0.000 0.953 25 R HN 1.766 nan 8.270 nan 0.000 0.419 26 G N 2.526 111.377 108.800 0.086 0.000 2.157 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 26 G C -0.743 174.042 174.900 -0.191 0.000 0.979 26 G CA 0.227 45.300 45.100 -0.045 0.000 0.650 26 G HN 0.600 nan 8.290 nan 0.000 0.529 27 Y N 0.520 120.811 120.300 -0.015 0.000 2.524 27 Y HA 0.667 5.217 4.550 -0.000 0.000 0.344 27 Y C 0.712 176.596 175.900 -0.027 0.000 1.012 27 Y CA -0.103 57.977 58.100 -0.033 0.000 1.068 27 Y CB 2.270 40.692 38.460 -0.064 0.000 1.249 27 Y HN 0.325 nan 8.280 nan 0.000 0.468 28 T N -0.007 114.624 114.554 0.129 0.000 2.887 28 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 28 T C -1.102 173.632 174.700 0.058 0.000 1.021 28 T CA -0.896 61.246 62.100 0.070 0.000 1.000 28 T CB 1.526 70.415 68.868 0.034 0.000 1.034 28 T HN 0.448 nan 8.240 nan 0.000 0.467 29 L N 3.029 124.271 121.223 0.032 0.000 2.410 29 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 29 L C 0.740 177.617 176.870 0.013 0.000 1.144 29 L CA 0.117 54.965 54.840 0.014 0.000 0.863 29 L CB -0.353 41.709 42.059 0.006 0.000 1.140 29 L HN 1.047 nan 8.230 nan 0.000 0.463 30 A N 3.728 126.554 122.820 0.009 0.000 2.366 30 A HA 0.164 4.484 4.320 -0.000 0.000 0.250 30 A C 0.992 178.578 177.584 0.004 0.000 1.099 30 A CA 0.095 52.137 52.037 0.007 0.000 0.794 30 A CB 0.006 19.010 19.000 0.005 0.000 1.056 30 A HN 0.861 nan 8.150 nan 0.000 0.499 31 D N 0.365 120.767 120.400 0.003 0.000 2.182 31 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 31 D C 1.391 177.692 176.300 0.002 0.000 0.986 31 D CA 1.946 55.948 54.000 0.002 0.000 0.847 31 D CB -0.294 40.507 40.800 0.001 0.000 0.942 31 D HN 0.734 nan 8.370 nan 0.000 0.467 32 N N 0.109 118.810 118.700 0.001 0.000 2.571 32 N HA -0.014 4.726 4.740 -0.000 0.000 0.189 32 N C 1.384 176.895 175.510 0.001 0.000 1.154 32 N CA 1.041 54.091 53.050 0.000 0.000 0.907 32 N CB -0.423 38.063 38.487 -0.001 0.000 0.977 32 N HN 0.187 nan 8.380 nan 0.000 0.449 33 G N -0.371 108.430 108.800 0.001 0.000 2.168 33 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.257 33 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.257 33 G C 0.707 175.607 174.900 -0.000 0.000 0.997 33 G CA 0.996 46.097 45.100 0.002 0.000 0.708 33 G HN 0.556 nan 8.290 nan 0.000 0.520 34 K N -0.741 119.656 120.400 -0.006 0.000 2.494 34 K HA 0.557 4.877 4.320 -0.000 0.000 0.201 34 K C 1.442 178.026 176.600 -0.027 0.000 1.338 34 K CA 0.329 56.609 56.287 -0.012 0.000 0.935 34 K CB 0.390 32.885 32.500 -0.008 0.000 1.514 34 K HN 0.555 nan 8.250 nan 0.000 0.490 35 A N 1.286 124.093 122.820 -0.021 0.000 2.386 35 A HA 0.300 4.620 4.320 -0.000 0.000 0.248 35 A C -0.251 177.318 177.584 -0.025 0.000 1.082 35 A CA -0.107 51.915 52.037 -0.025 0.000 0.789 35 A CB 0.136 19.130 19.000 -0.009 0.000 1.025 35 A HN 0.431 nan 8.150 nan 0.000 0.490 36 c N 3.162 121.742 118.600 -0.034 0.000 2.281 36 c HA 0.507 5.076 4.570 -0.000 0.000 0.323 36 c C -0.195 173.989 174.090 0.157 0.000 1.270 36 c CA -0.657 55.675 56.329 0.006 0.000 1.559 36 c CB -0.346 42.051 42.510 -0.187 0.000 2.239 36 c HN 0.588 nan 8.230 nan 0.000 0.488 37 I N 5.358 126.026 120.570 0.164 0.000 2.321 37 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 37 I C -2.169 173.992 176.117 0.074 0.000 0.998 37 I CA -3.150 58.220 61.300 0.117 0.000 1.227 37 I CB 0.817 38.842 38.000 0.041 0.000 1.368 37 I HN 0.268 nan 8.210 nan 0.000 0.466 38 P HA 0.082 nan 4.420 nan 0.000 0.268 38 P C 0.275 177.446 177.300 -0.214 0.000 1.205 38 P CA 0.175 63.050 63.100 -0.375 0.000 0.771 38 P CB 0.678 32.173 31.700 -0.342 0.000 0.858 42 Y N -1.683 118.584 120.300 -0.056 0.000 3.027 42 Y HA -0.127 4.423 4.550 0.000 0.000 0.195 42 Y C -1.623 174.235 175.900 -0.071 0.000 1.381 42 Y CA 0.117 58.190 58.100 -0.046 0.000 1.015 42 Y CB -2.724 35.719 38.460 -0.028 0.000 1.329 42 Y HN 0.257 nan 8.280 nan 0.000 0.462 43 P HA 0.246 nan 4.420 nan 0.000 0.272 43 P C 0.493 177.810 177.300 0.029 0.000 1.223 43 P CA -0.108 62.894 63.100 -0.164 0.000 0.784 43 P CB 0.722 32.140 31.700 -0.470 0.000 0.923 44 C N -0.099 119.260 119.300 0.098 0.000 2.665 44 C HA 0.490 4.949 4.460 -0.000 0.000 0.416 44 C C 1.622 176.741 174.990 0.216 0.000 1.305 44 C CA 0.468 59.587 59.018 0.168 0.000 1.903 44 C CB -1.198 26.652 27.740 0.183 0.000 2.704 44 C HN 1.033 nan 8.230 nan 0.000 0.629 45 G N 2.066 110.951 108.800 0.142 0.000 2.162 45 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 45 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 45 G C -0.145 174.820 174.900 0.110 0.000 0.976 45 G CA 0.519 45.688 45.100 0.115 0.000 0.655 45 G HN 0.879 nan 8.290 nan 0.000 0.533 46 K N 0.861 121.334 120.400 0.122 0.000 2.206 46 K HA 0.404 4.724 4.320 -0.000 0.000 0.264 46 K C 0.677 177.329 176.600 0.086 0.000 0.967 46 K CA -0.557 55.789 56.287 0.098 0.000 0.844 46 K CB 1.303 33.860 32.500 0.095 0.000 1.099 46 K HN 0.509 nan 8.250 nan 0.000 0.441 47 Q N 1.082 120.922 119.800 0.066 0.000 2.349 47 Q HA 0.021 4.360 4.340 -0.000 0.000 0.287 47 Q C 0.198 176.245 176.000 0.078 0.000 1.044 47 Q CA 0.498 56.338 55.803 0.062 0.000 0.918 47 Q CB 0.244 29.009 28.738 0.044 0.000 1.242 47 Q HN 0.576 nan 8.270 nan 0.000 0.405 48 T N -0.492 114.120 114.554 0.096 0.000 2.856 48 T HA 0.362 4.711 4.350 -0.000 0.000 0.292 48 T C 0.724 175.481 174.700 0.095 0.000 0.980 48 T CA -0.633 61.552 62.100 0.142 0.000 1.091 48 T CB 0.563 69.552 68.868 0.202 0.000 0.936 48 T HN 0.545 nan 8.240 nan 0.000 0.503 49 L N 0.495 121.766 121.223 0.080 0.000 2.575 49 L HA 0.440 4.780 4.340 -0.000 0.000 0.228 49 L C 1.194 178.096 176.870 0.054 0.000 1.075 49 L CA 0.146 55.014 54.840 0.047 0.000 0.867 49 L CB 0.096 42.165 42.059 0.017 0.000 1.097 49 L HN 0.727 nan 8.230 nan 0.000 0.485 50 E N 0.000 120.253 120.200 0.088 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.460 56.400 0.100 0.000 0.976 50 E CB 0.000 29.730 29.700 0.051 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440