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 1xcq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE STNPKPQRKT KRNTNRRPQD VKFPGGGQIV GGVYLLPRRG PRLG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 T N 3.227 117.782 114.554 0.000 0.000 3.069 3 T HA 0.175 4.525 4.350 0.000 0.000 0.252 3 T C 0.261 174.961 174.700 0.000 0.000 1.053 3 T CA 0.724 62.824 62.100 0.000 0.000 0.964 3 T CB -0.745 68.123 68.868 0.000 0.000 1.005 3 T HN 0.651 nan 8.240 nan 0.000 0.532 4 N N 3.186 121.886 118.700 0.000 0.000 2.882 4 N HA -0.121 4.619 4.740 0.000 0.000 0.310 4 N C -1.800 173.711 175.510 0.001 0.000 1.127 4 N CA 0.584 53.634 53.050 0.000 0.000 0.773 4 N CB -0.497 37.990 38.487 0.000 0.000 1.007 4 N HN 0.419 nan 8.380 nan 0.000 0.594 5 P HA 0.345 nan 4.420 nan 0.000 0.299 5 P C -0.685 176.616 177.300 0.001 0.000 1.363 5 P CA 0.043 63.144 63.100 0.001 0.000 0.837 5 P CB 0.793 32.494 31.700 0.001 0.000 2.115 6 K N 0.150 120.551 120.400 0.001 0.000 3.009 6 K HA 0.213 4.534 4.320 0.000 0.000 0.228 6 K C -2.549 174.052 176.600 0.002 0.000 1.307 6 K CA -0.706 55.582 56.287 0.001 0.000 0.882 6 K CB 0.610 33.111 32.500 0.001 0.000 1.275 6 K HN 0.338 nan 8.250 nan 0.000 0.551 7 P HA -0.101 nan 4.420 nan 0.000 0.255 7 P C 0.316 177.618 177.300 0.002 0.000 1.173 7 P CA 0.451 63.552 63.100 0.002 0.000 0.780 7 P CB 1.102 32.803 31.700 0.001 0.000 0.758 8 Q N 2.329 122.131 119.800 0.003 0.000 1.942 8 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 8 Q C 0.381 176.383 176.000 0.004 0.000 0.987 8 Q CA 1.027 56.831 55.803 0.003 0.000 0.844 8 Q CB 0.041 28.781 28.738 0.003 0.000 0.911 8 Q HN 0.414 nan 8.270 nan 0.000 0.423 9 R N -0.504 119.999 120.500 0.004 0.000 3.787 9 R HA -0.184 4.156 4.340 0.000 0.000 0.522 9 R C -0.870 175.434 176.300 0.006 0.000 0.298 9 R CA 1.173 57.276 56.100 0.005 0.000 1.623 9 R CB -0.182 30.121 30.300 0.004 0.000 1.117 9 R HN 0.449 nan 8.270 nan 0.000 0.540 10 K N -1.890 118.514 120.400 0.007 0.000 1.662 10 K HA -0.262 4.058 4.320 0.000 0.000 0.637 10 K C 0.260 176.865 176.600 0.009 0.000 1.779 10 K CA 1.525 57.817 56.287 0.009 0.000 1.097 10 K CB -1.585 30.921 32.500 0.010 0.000 1.876 10 K HN 0.927 nan 8.250 nan 0.000 0.629 11 T N -0.971 113.589 114.554 0.010 0.000 2.644 11 T HA 0.395 4.745 4.350 0.000 0.000 0.288 11 T C -1.591 173.114 174.700 0.010 0.000 1.332 11 T CA -0.213 61.892 62.100 0.009 0.000 1.077 11 T CB 1.086 69.959 68.868 0.009 0.000 1.799 11 T HN 0.567 nan 8.240 nan 0.000 0.451 12 K N 2.549 122.955 120.400 0.009 0.000 2.265 12 K HA 0.552 4.872 4.320 0.000 0.000 0.267 12 K C -0.679 175.927 176.600 0.010 0.000 0.994 12 K CA -0.627 55.665 56.287 0.009 0.000 0.860 12 K CB 0.296 32.800 32.500 0.007 0.000 1.099 12 K HN 0.703 nan 8.250 nan 0.000 0.448 13 R N 2.377 122.884 120.500 0.011 0.000 2.190 13 R HA -0.285 4.055 4.340 0.000 0.000 0.331 13 R C -1.292 175.017 176.300 0.015 0.000 1.136 13 R CA 1.197 57.305 56.100 0.012 0.000 1.036 13 R CB -2.388 27.917 30.300 0.008 0.000 2.930 13 R HN 0.961 nan 8.270 nan 0.000 0.501 14 N N -0.673 118.040 118.700 0.021 0.000 2.972 14 N HA 0.524 5.264 4.740 0.000 0.000 0.262 14 N C -1.541 173.992 175.510 0.039 0.000 1.478 14 N CA -0.161 52.904 53.050 0.026 0.000 0.841 14 N CB 1.349 39.851 38.487 0.024 0.000 1.512 14 N HN 0.489 nan 8.380 nan 0.000 0.548 15 T N -0.003 114.580 114.554 0.048 0.000 1.969 15 T HA -0.056 4.294 4.350 0.000 0.000 0.592 15 T C -0.342 174.413 174.700 0.092 0.000 0.903 15 T CA 1.150 63.297 62.100 0.079 0.000 3.149 15 T CB -1.592 67.335 68.868 0.098 0.000 1.870 15 T HN 1.186 nan 8.240 nan 0.000 0.458 16 N N 1.430 120.176 118.700 0.076 0.000 2.476 16 N HA 0.011 4.751 4.740 0.000 0.000 0.316 16 N C 1.147 176.675 175.510 0.031 0.000 0.663 16 N CA 0.271 53.343 53.050 0.037 0.000 0.597 16 N CB 0.152 38.633 38.487 -0.009 0.000 2.414 16 N HN 0.323 nan 8.380 nan 0.000 1.255 17 R N -0.388 120.129 120.500 0.028 0.000 2.225 17 R HA 0.374 4.714 4.340 0.000 0.000 0.194 17 R C 1.325 177.642 176.300 0.028 0.000 0.949 17 R CA 0.133 56.246 56.100 0.023 0.000 1.088 17 R CB 0.371 30.677 30.300 0.010 0.000 1.106 17 R HN 0.096 nan 8.270 nan 0.000 0.566 18 R N 0.876 121.393 120.500 0.029 0.000 2.041 18 R HA 0.224 4.564 4.340 0.000 0.000 0.221 18 R C -1.097 175.223 176.300 0.033 0.000 1.196 18 R CA -0.163 55.953 56.100 0.027 0.000 0.969 18 R CB -1.750 28.562 30.300 0.021 0.000 0.858 18 R HN 0.002 nan 8.270 nan 0.000 0.444 19 P HA -0.240 nan 4.420 nan 0.000 0.290 19 P C -0.675 176.640 177.300 0.025 0.000 1.746 19 P CA 1.318 64.440 63.100 0.037 0.000 1.606 19 P CB 0.001 31.734 31.700 0.055 0.000 0.470 20 Q N 0.051 119.863 119.800 0.020 0.000 2.295 20 Q HA 0.311 4.652 4.340 0.000 0.000 0.259 20 Q C -0.928 175.076 176.000 0.007 0.000 0.966 20 Q CA -0.701 55.109 55.803 0.012 0.000 0.763 20 Q CB 1.469 30.211 28.738 0.007 0.000 1.283 20 Q HN 0.326 nan 8.270 nan 0.000 0.445 21 D N -0.126 120.280 120.400 0.010 0.000 4.413 21 D HA -0.294 4.346 4.640 0.000 0.000 0.301 21 D C 1.089 177.388 176.300 -0.002 0.000 2.385 21 D CA 1.169 55.172 54.000 0.005 0.000 1.073 21 D CB -0.429 40.371 40.800 -0.000 0.000 1.107 21 D HN 0.435 nan 8.370 nan 0.000 1.283 22 V N -0.851 119.057 119.914 -0.010 0.000 0.647 22 V HA -0.492 3.628 4.120 0.000 0.000 0.092 22 V C 1.974 178.050 176.094 -0.031 0.000 1.352 22 V CA 3.626 65.909 62.300 -0.029 0.000 3.237 22 V CB -1.575 30.214 31.823 -0.057 0.000 0.480 22 V HN 0.943 nan 8.190 nan 0.000 0.479 23 K N -1.917 118.455 120.400 -0.047 0.000 1.791 23 K HA -0.267 4.053 4.320 0.000 0.000 0.140 23 K C -0.195 176.285 176.600 -0.201 0.000 1.312 23 K CA 2.207 58.482 56.287 -0.020 0.000 0.382 23 K CB -1.134 31.442 32.500 0.127 0.000 0.635 23 K HN 0.423 nan 8.250 nan 0.000 0.838 24 F N 2.993 122.946 119.950 0.005 0.000 2.425 24 F HA 0.216 4.744 4.527 0.000 0.000 0.354 24 F C -1.288 174.515 175.800 0.006 0.000 1.162 24 F CA -1.363 56.640 58.000 0.006 0.000 1.250 24 F CB 0.282 39.285 39.000 0.005 0.000 1.579 24 F HN 0.166 nan 8.300 nan 0.000 0.589 25 P HA 0.390 nan 4.420 nan 0.000 0.214 25 P C -0.038 177.290 177.300 0.046 0.000 1.807 25 P CA 0.189 63.312 63.100 0.038 0.000 0.921 25 P CB 0.553 32.252 31.700 -0.002 0.000 1.835 26 G N -1.095 107.758 108.800 0.087 0.000 2.340 26 G HA2 0.425 4.386 3.960 0.000 0.000 0.300 26 G HA3 0.425 4.386 3.960 0.000 0.000 0.300 26 G C -1.154 173.809 174.900 0.106 0.000 1.488 26 G CA -0.324 44.821 45.100 0.076 0.000 0.878 26 G HN 0.193 nan 8.290 nan 0.000 0.618 27 G N -0.755 108.091 108.800 0.076 0.000 4.332 27 G HA2 0.634 4.594 3.960 0.000 0.000 0.321 27 G HA3 0.634 4.594 3.960 0.000 0.000 0.321 27 G C 0.495 175.427 174.900 0.053 0.000 1.439 27 G CA 0.617 45.759 45.100 0.070 0.000 0.900 27 G HN 1.708 nan 8.290 nan 0.000 0.515 28 G N -0.348 108.488 108.800 0.059 0.000 2.647 28 G HA2 0.370 4.330 3.960 0.000 0.000 0.212 28 G HA3 0.370 4.330 3.960 0.000 0.000 0.212 28 G C 0.231 175.154 174.900 0.038 0.000 1.540 28 G CA 0.132 45.258 45.100 0.044 0.000 0.608 28 G HN 0.607 nan 8.290 nan 0.000 1.094 29 Q N -0.393 119.436 119.800 0.048 0.000 3.221 29 Q HA -0.081 4.259 4.340 0.000 0.000 0.030 29 Q C -0.956 175.054 176.000 0.017 0.000 1.702 29 Q CA 0.937 56.766 55.803 0.043 0.000 0.246 29 Q CB -0.796 27.967 28.738 0.042 0.000 0.584 29 Q HN 1.119 nan 8.270 nan 0.000 0.322 30 I N -2.563 118.017 120.570 0.017 0.000 2.731 30 I HA 0.462 4.632 4.170 0.000 0.000 0.289 30 I C -0.408 175.708 176.117 -0.002 0.000 1.399 30 I CA -1.342 59.951 61.300 -0.011 0.000 1.048 30 I CB 1.812 39.832 38.000 0.033 0.000 1.345 30 I HN 0.269 nan 8.210 nan 0.000 0.425 31 V N 5.676 125.567 119.914 -0.038 0.000 2.180 31 V HA 0.656 4.776 4.120 0.000 0.000 0.238 31 V C 1.021 177.118 176.094 0.006 0.000 1.337 31 V CA 0.985 63.274 62.300 -0.019 0.000 1.338 31 V CB -1.526 30.276 31.823 -0.034 0.000 1.431 31 V HN 1.143 nan 8.190 nan 0.000 0.498 32 G N 2.464 111.286 108.800 0.037 0.000 2.359 32 G HA2 0.415 4.375 3.960 0.000 0.000 0.314 32 G HA3 0.415 4.375 3.960 0.000 0.000 0.314 32 G C -0.001 174.943 174.900 0.074 0.000 1.364 32 G CA -0.231 44.905 45.100 0.059 0.000 0.978 32 G HN 0.713 nan 8.290 nan 0.000 0.615 33 G N -1.499 107.339 108.800 0.062 0.000 3.829 33 G HA2 0.480 4.441 3.960 0.000 0.000 0.279 33 G HA3 0.480 4.441 3.960 0.000 0.000 0.279 33 G C 0.901 175.824 174.900 0.038 0.000 1.008 33 G CA 1.462 46.588 45.100 0.043 0.000 0.840 33 G HN 1.558 nan 8.290 nan 0.000 0.474 34 V N -0.731 119.220 119.914 0.062 0.000 3.565 34 V HA 0.324 4.444 4.120 0.000 0.000 0.260 34 V C 1.446 177.569 176.094 0.048 0.000 1.231 34 V CA 0.601 62.928 62.300 0.046 0.000 1.100 34 V CB 0.004 31.860 31.823 0.055 0.000 0.807 34 V HN 0.364 nan 8.190 nan 0.000 0.454 35 Y N 0.387 120.684 120.300 -0.005 0.000 2.449 35 Y HA 0.467 5.017 4.550 0.000 0.000 0.254 35 Y C 0.548 176.444 175.900 -0.007 0.000 1.140 35 Y CA -0.054 58.043 58.100 -0.005 0.000 1.272 35 Y CB 0.862 39.321 38.460 -0.002 0.000 1.114 35 Y HN 0.297 nan 8.280 nan 0.000 0.525 36 L N 1.061 122.347 121.223 0.104 0.000 2.316 36 L HA 0.395 4.735 4.340 0.000 0.000 0.280 36 L C -0.697 176.176 176.870 0.004 0.000 1.006 36 L CA -0.170 54.703 54.840 0.056 0.000 0.836 36 L CB 1.241 43.332 42.059 0.053 0.000 1.221 36 L HN 0.228 nan 8.230 nan 0.000 0.418 37 L N 4.372 125.586 121.223 -0.015 0.000 2.769 37 L HA 0.517 4.857 4.340 0.000 0.000 0.175 37 L C -1.545 175.309 176.870 -0.026 0.000 1.099 37 L CA -0.286 54.537 54.840 -0.027 0.000 0.876 37 L CB 0.415 42.447 42.059 -0.045 0.000 1.498 37 L HN 0.553 nan 8.230 nan 0.000 0.499 38 P HA 0.331 nan 4.420 nan 0.000 0.278 38 P C -1.301 175.983 177.300 -0.026 0.000 1.238 38 P CA 0.039 63.124 63.100 -0.025 0.000 0.794 38 P CB 1.622 33.308 31.700 -0.023 0.000 0.955 39 R N 0.768 121.251 120.500 -0.028 0.000 2.203 39 R HA 0.149 4.489 4.340 0.000 0.000 0.183 39 R C -0.356 175.926 176.300 -0.030 0.000 1.069 39 R CA 0.009 56.089 56.100 -0.033 0.000 0.726 39 R CB -0.941 29.329 30.300 -0.050 0.000 1.427 39 R HN 0.714 nan 8.270 nan 0.000 0.305 40 R N -0.416 120.070 120.500 -0.023 0.000 5.678 40 R HA 0.409 4.749 4.340 0.000 0.000 0.074 40 R C -0.112 176.180 176.300 -0.014 0.000 0.778 40 R CA 0.684 56.773 56.100 -0.019 0.000 1.020 40 R CB 0.078 30.367 30.300 -0.019 0.000 1.209 40 R HN 0.416 nan 8.270 nan 0.000 0.390 41 G N 0.856 109.648 108.800 -0.013 0.000 2.791 41 G HA2 0.531 4.491 3.960 0.000 0.000 0.158 41 G HA3 0.531 4.491 3.960 0.000 0.000 0.158 41 G C -2.709 172.185 174.900 -0.010 0.000 1.193 41 G CA -0.410 44.684 45.100 -0.010 0.000 1.032 41 G HN 0.354 nan 8.290 nan 0.000 0.557 42 P HA 0.716 nan 4.420 nan 0.000 0.338 42 P C 0.589 177.884 177.300 -0.009 0.000 1.273 42 P CA -0.371 62.724 63.100 -0.008 0.000 0.778 42 P CB 1.692 33.389 31.700 -0.006 0.000 1.452 43 R N -1.961 118.534 120.500 -0.008 0.000 1.186 43 R HA -0.220 4.120 4.340 0.000 0.000 0.013 43 R C 0.622 176.916 176.300 -0.009 0.000 0.961 43 R CA 2.211 58.306 56.100 -0.008 0.000 1.987 43 R CB -1.697 28.599 30.300 -0.007 0.000 0.120 43 R HN 0.504 nan 8.270 nan 0.000 0.732 44 L N -4.139 117.078 121.223 -0.010 0.000 1.654 44 L HA 0.589 4.929 4.340 0.000 0.000 0.132 44 L C 0.512 177.374 176.870 -0.013 0.000 1.375 44 L CA 1.513 56.346 54.840 -0.012 0.000 1.120 44 L CB -0.273 41.779 42.059 -0.011 0.000 2.321 44 L HN 0.556 nan 8.230 nan 0.000 0.472 45 G N 0.000 108.793 108.800 -0.012 0.000 0.000 45 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 45 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 45 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 45 G HN 0.000 nan 8.290 nan 0.000 0.000