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 1clf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYKIADSCVS CGACASECPV NAISQGDSIF VIDADTCIDC GNCANVCPVG DATA SEQUENCE APVQE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.154 177.584 -0.716 0.000 1.274 1 A CA 0.000 51.644 52.037 -0.655 0.000 0.836 1 A CB 0.000 18.834 19.000 -0.277 0.000 0.831 2 Y N 0.142 120.449 120.300 0.013 0.000 3.123 2 Y HA 0.898 5.492 4.550 0.073 0.000 0.305 2 Y C 0.238 176.148 175.900 0.017 0.000 1.560 2 Y CA -1.030 57.078 58.100 0.014 0.000 1.048 2 Y CB 0.567 39.036 38.460 0.014 0.000 1.380 2 Y HN 0.786 nan 8.280 nan 0.000 0.618 3 K N 0.018 120.543 120.400 0.210 0.000 2.400 3 K HA 0.548 4.936 4.320 0.113 0.000 0.246 3 K C -1.590 175.090 176.600 0.135 0.000 0.995 3 K CA -0.519 55.842 56.287 0.123 0.000 0.840 3 K CB 1.031 33.585 32.500 0.091 0.000 1.293 3 K HN 0.463 nan 8.250 nan 0.000 0.445 4 I N 3.343 123.981 120.570 0.113 0.000 2.389 4 I HA 0.229 4.467 4.170 0.113 0.000 0.295 4 I C 0.559 176.728 176.117 0.086 0.000 1.117 4 I CA -0.097 61.270 61.300 0.113 0.000 1.317 4 I CB -0.613 37.478 38.000 0.153 0.000 1.431 4 I HN 0.717 nan 8.210 nan 0.000 0.521 5 A N 4.792 127.653 122.820 0.068 0.000 2.280 5 A HA 0.076 4.464 4.320 0.113 0.000 0.268 5 A C 1.334 178.945 177.584 0.045 0.000 1.111 5 A CA -0.190 51.877 52.037 0.049 0.000 0.814 5 A CB 0.081 19.102 19.000 0.034 0.000 1.093 5 A HN 0.714 nan 8.150 nan 0.000 0.498 6 D N -0.329 120.091 120.400 0.034 0.000 2.315 6 D HA -0.126 4.582 4.640 0.113 0.000 0.211 6 D C 1.715 178.033 176.300 0.029 0.000 0.977 6 D CA 1.740 55.758 54.000 0.030 0.000 0.894 6 D CB 0.022 40.834 40.800 0.021 0.000 0.910 6 D HN 0.418 nan 8.370 nan 0.000 0.490 7 S N -0.554 115.161 115.700 0.025 0.000 2.402 7 S HA -0.215 4.323 4.470 0.113 0.000 0.233 7 S C 1.308 175.926 174.600 0.030 0.000 1.030 7 S CA 0.561 58.773 58.200 0.021 0.000 1.003 7 S CB -0.774 62.433 63.200 0.012 0.000 0.813 7 S HN 0.559 nan 8.310 nan 0.000 0.477 8 C N 4.214 123.543 119.300 0.047 0.000 2.596 8 C HA 0.368 4.896 4.460 0.113 0.000 0.414 8 C C 0.706 175.739 174.990 0.073 0.000 1.396 8 C CA -0.648 58.412 59.018 0.071 0.000 1.698 8 C CB -1.262 26.547 27.740 0.115 0.000 2.572 8 C HN 0.399 nan 8.230 nan 0.000 0.604 9 V N 5.364 125.319 119.914 0.067 0.000 2.713 9 V HA 0.539 4.727 4.120 0.113 0.000 0.307 9 V C 0.441 176.614 176.094 0.131 0.000 1.052 9 V CA -0.233 62.113 62.300 0.076 0.000 0.967 9 V CB 1.752 33.602 31.823 0.045 0.000 1.019 9 V HN 0.868 nan 8.190 nan 0.000 0.459 10 S N 2.970 118.774 115.700 0.174 0.000 3.944 10 S HA 0.021 4.559 4.470 0.113 0.000 0.215 10 S C 1.158 175.876 174.600 0.197 0.000 1.220 10 S CA 0.347 58.738 58.200 0.318 0.000 0.950 10 S CB -1.029 62.319 63.200 0.247 0.000 1.615 10 S HN 1.181 nan 8.310 nan 0.000 0.466 11 C N -0.050 119.273 119.300 0.038 0.000 2.590 11 C HA 0.474 5.002 4.460 0.113 0.000 0.272 11 C C 2.091 176.984 174.990 -0.161 0.000 1.338 11 C CA 0.415 59.401 59.018 -0.054 0.000 1.746 11 C CB -1.233 26.468 27.740 -0.065 0.000 2.020 11 C HN 0.779 nan 8.230 nan 0.000 0.531 12 G N 0.963 109.488 108.800 -0.457 0.000 2.363 12 G HA2 -0.127 3.901 3.960 0.113 0.000 0.238 12 G HA3 -0.127 3.901 3.960 0.113 0.000 0.238 12 G C 0.764 175.361 174.900 -0.505 0.000 1.062 12 G CA 0.232 44.984 45.100 -0.579 0.000 0.629 12 G HN 1.723 nan 8.290 nan 0.000 0.514 13 A N 0.320 122.945 122.820 -0.324 0.000 3.029 13 A HA 0.569 4.957 4.320 0.113 0.000 0.251 13 A C 1.583 179.051 177.584 -0.193 0.000 1.749 13 A CA 1.404 53.322 52.037 -0.198 0.000 1.386 13 A CB -1.414 17.512 19.000 -0.124 0.000 1.043 13 A HN 1.939 nan 8.150 nan 0.000 0.638 14 C N -4.315 114.840 119.300 -0.241 0.000 4.811 14 C HA 0.476 5.004 4.460 0.113 0.000 0.521 14 C C 2.244 177.177 174.990 -0.095 0.000 1.226 14 C CA 0.728 59.658 59.018 -0.148 0.000 2.495 14 C CB -0.326 27.338 27.740 -0.127 0.000 3.413 14 C HN 0.816 nan 8.230 nan 0.000 0.465 15 A N 3.242 125.987 122.820 -0.125 0.000 1.882 15 A HA -0.242 4.146 4.320 0.113 0.000 0.220 15 A C 2.337 179.929 177.584 0.015 0.000 1.253 15 A CA 3.846 55.891 52.037 0.014 0.000 0.664 15 A CB -1.446 17.604 19.000 0.082 0.000 0.838 15 A HN 1.475 nan 8.150 nan 0.000 0.460 16 S N -0.819 114.875 115.700 -0.010 0.000 2.489 16 S HA -0.027 4.511 4.470 0.113 0.000 0.228 16 S C 1.380 175.975 174.600 -0.007 0.000 0.995 16 S CA 1.007 59.206 58.200 -0.003 0.000 0.934 16 S CB -0.111 63.084 63.200 -0.009 0.000 0.771 16 S HN 0.605 nan 8.310 nan 0.000 0.522 17 E N 0.983 121.173 120.200 -0.017 0.000 2.170 17 E HA 0.064 4.482 4.350 0.113 0.000 0.191 17 E C 1.008 177.607 176.600 -0.002 0.000 0.981 17 E CA 0.070 56.461 56.400 -0.015 0.000 0.830 17 E CB -0.885 28.798 29.700 -0.028 0.000 0.775 17 E HN 0.550 nan 8.360 nan 0.000 0.470 18 C N 3.791 123.094 119.300 0.005 0.000 2.592 18 C HA 0.040 4.568 4.460 0.113 0.000 0.408 18 C C -0.993 174.003 174.990 0.011 0.000 1.436 18 C CA -1.343 57.683 59.018 0.014 0.000 1.595 18 C CB 0.075 27.829 27.740 0.023 0.000 2.487 18 C HN 0.110 nan 8.230 nan 0.000 0.610 19 P HA -0.123 nan 4.420 nan 0.000 0.217 19 P C 1.134 178.438 177.300 0.007 0.000 1.148 19 P CA 1.213 64.317 63.100 0.007 0.000 0.828 19 P CB 0.049 31.753 31.700 0.006 0.000 0.783 20 V N -0.890 119.029 119.914 0.007 0.000 3.542 20 V HA 0.182 4.370 4.120 0.113 0.000 0.296 20 V C 0.799 176.900 176.094 0.011 0.000 1.364 20 V CA 0.148 62.452 62.300 0.006 0.000 1.118 20 V CB -1.740 30.084 31.823 0.001 0.000 0.972 20 V HN 0.293 nan 8.190 nan 0.000 0.430 21 N N 0.460 119.170 118.700 0.017 0.000 2.710 21 N HA -0.256 4.552 4.740 0.113 0.000 0.249 21 N C 0.671 176.200 175.510 0.032 0.000 1.059 21 N CA 0.540 53.605 53.050 0.026 0.000 0.720 21 N CB -0.747 37.754 38.487 0.023 0.000 0.983 21 N HN 0.697 nan 8.380 nan 0.000 0.544 22 A N 0.610 123.447 122.820 0.028 0.000 2.543 22 A HA 0.371 4.759 4.320 0.113 0.000 0.258 22 A C 0.487 178.099 177.584 0.047 0.000 1.391 22 A CA 0.169 52.222 52.037 0.026 0.000 1.066 22 A CB -0.037 18.970 19.000 0.011 0.000 0.972 22 A HN 0.426 nan 8.150 nan 0.000 0.560 23 I N -0.288 120.326 120.570 0.073 0.000 2.802 23 I HA 0.479 4.717 4.170 0.113 0.000 0.298 23 I C -0.267 175.948 176.117 0.162 0.000 1.176 23 I CA -0.385 60.992 61.300 0.129 0.000 1.025 23 I CB 2.688 40.778 38.000 0.150 0.000 1.243 23 I HN 0.317 nan 8.210 nan 0.000 0.424 24 S N 3.307 119.114 115.700 0.179 0.000 2.636 24 S HA 0.297 4.835 4.470 0.113 0.000 0.266 24 S C -1.355 173.069 174.600 -0.294 0.000 1.147 24 S CA -0.953 57.297 58.200 0.083 0.000 0.815 24 S CB 1.804 65.011 63.200 0.013 0.000 1.119 24 S HN 0.656 nan 8.310 nan 0.000 0.470 25 Q N -0.181 119.211 119.800 -0.679 0.000 2.279 25 Q HA 0.559 4.967 4.340 0.113 0.000 0.256 25 Q C 0.565 176.344 176.000 -0.370 0.000 0.937 25 Q CA 0.225 55.501 55.803 -0.878 0.000 0.933 25 Q CB 0.758 28.923 28.738 -0.955 0.000 1.189 25 Q HN 0.936 nan 8.270 nan 0.000 0.417 26 G N 3.134 111.774 108.800 -0.266 0.000 2.561 26 G HA2 -0.053 3.975 3.960 0.113 0.000 0.197 26 G HA3 -0.053 3.975 3.960 0.113 0.000 0.197 26 G C 0.367 175.207 174.900 -0.100 0.000 1.250 26 G CA 0.613 45.629 45.100 -0.140 0.000 0.703 26 G HN 0.746 nan 8.290 nan 0.000 0.625 27 D N -0.128 120.223 120.400 -0.082 0.000 2.414 27 D HA 0.236 4.944 4.640 0.113 0.000 0.237 27 D C 1.874 178.143 176.300 -0.050 0.000 0.975 27 D CA 1.569 55.539 54.000 -0.051 0.000 0.917 27 D CB 0.215 40.997 40.800 -0.030 0.000 1.061 27 D HN 0.261 nan 8.370 nan 0.000 0.480 28 S N -0.521 115.147 115.700 -0.055 0.000 3.552 28 S HA 0.266 4.804 4.470 0.113 0.000 0.251 28 S C 1.054 175.609 174.600 -0.074 0.000 1.119 28 S CA -0.199 57.969 58.200 -0.053 0.000 0.830 28 S CB 0.631 63.818 63.200 -0.023 0.000 0.946 28 S HN 0.402 nan 8.310 nan 0.000 0.470 29 I N -0.785 119.756 120.570 -0.048 0.000 3.932 29 I HA 0.525 4.763 4.170 0.113 0.000 0.256 29 I C -0.165 175.878 176.117 -0.124 0.000 1.408 29 I CA -0.560 60.735 61.300 -0.009 0.000 0.882 29 I CB -0.200 37.841 38.000 0.067 0.000 1.657 29 I HN 0.036 nan 8.210 nan 0.000 0.733 30 F N 0.442 120.398 119.950 0.011 0.000 2.485 30 F HA 0.443 4.995 4.527 0.041 0.000 0.327 30 F C 0.559 176.368 175.800 0.015 0.000 1.203 30 F CA 0.246 58.253 58.000 0.012 0.000 1.295 30 F CB 0.779 39.787 39.000 0.013 0.000 1.191 30 F HN 0.100 nan 8.300 nan 0.000 0.588 31 V N 2.287 122.249 119.914 0.079 0.000 3.188 31 V HA 0.532 4.720 4.120 0.113 0.000 0.305 31 V C -0.820 175.323 176.094 0.082 0.000 1.232 31 V CA -0.942 61.385 62.300 0.045 0.000 1.043 31 V CB 2.762 34.566 31.823 -0.032 0.000 1.068 31 V HN 0.457 nan 8.190 nan 0.000 0.439 32 I N 1.403 122.006 120.570 0.056 0.000 2.545 32 I HA 0.412 4.649 4.170 0.113 0.000 0.292 32 I C -0.726 175.402 176.117 0.019 0.000 1.040 32 I CA -0.675 60.653 61.300 0.048 0.000 1.068 32 I CB 2.092 40.120 38.000 0.046 0.000 1.251 32 I HN 0.513 nan 8.210 nan 0.000 0.424 33 D N 5.913 126.321 120.400 0.013 0.000 2.541 33 D HA 0.115 4.823 4.640 0.113 0.000 0.231 33 D C 1.188 177.479 176.300 -0.014 0.000 1.163 33 D CA 0.099 54.099 54.000 -0.001 0.000 1.077 33 D CB 1.092 41.892 40.800 0.001 0.000 1.110 33 D HN 0.697 nan 8.370 nan 0.000 0.499 34 A N 2.062 124.870 122.820 -0.020 0.000 1.978 34 A HA -0.244 4.144 4.320 0.113 0.000 0.220 34 A C 2.023 179.576 177.584 -0.051 0.000 1.170 34 A CA 1.274 53.285 52.037 -0.044 0.000 0.636 34 A CB -0.176 18.802 19.000 -0.037 0.000 0.810 34 A HN 0.512 nan 8.150 nan 0.000 0.448 35 D N -1.069 119.311 120.400 -0.034 0.000 2.157 35 D HA -0.195 4.513 4.640 0.113 0.000 0.191 35 D C 1.596 177.876 176.300 -0.033 0.000 1.004 35 D CA 2.129 56.111 54.000 -0.030 0.000 0.854 35 D CB 0.034 40.822 40.800 -0.020 0.000 0.936 35 D HN 0.378 nan 8.370 nan 0.000 0.446 36 T N -0.327 114.210 114.554 -0.029 0.000 3.040 36 T HA 0.018 4.436 4.350 0.113 0.000 0.252 36 T C 0.908 175.589 174.700 -0.031 0.000 1.064 36 T CA -0.027 62.058 62.100 -0.024 0.000 1.110 36 T CB 0.123 68.983 68.868 -0.013 0.000 0.921 36 T HN 0.310 nan 8.240 nan 0.000 0.480 37 C N 4.229 123.504 119.300 -0.042 0.000 2.538 37 C HA 0.329 4.857 4.460 0.113 0.000 0.408 37 C C 0.493 175.435 174.990 -0.080 0.000 1.421 37 C CA -1.133 57.848 59.018 -0.061 0.000 1.642 37 C CB -1.730 25.955 27.740 -0.091 0.000 2.553 37 C HN 0.531 nan 8.230 nan 0.000 0.604 38 I N 2.742 123.272 120.570 -0.066 0.000 2.412 38 I HA 0.445 4.683 4.170 0.113 0.000 0.296 38 I C -0.216 175.853 176.117 -0.080 0.000 0.987 38 I CA -0.545 60.714 61.300 -0.069 0.000 1.180 38 I CB 1.131 39.109 38.000 -0.036 0.000 1.340 38 I HN 0.457 nan 8.210 nan 0.000 0.455 39 D N 4.595 124.932 120.400 -0.106 0.000 2.606 39 D HA 0.008 4.716 4.640 0.113 0.000 0.234 39 D C 1.101 177.423 176.300 0.036 0.000 1.140 39 D CA 0.206 54.161 54.000 -0.075 0.000 1.182 39 D CB 0.071 40.839 40.800 -0.054 0.000 1.130 39 D HN 0.750 nan 8.370 nan 0.000 0.485 40 C N -0.493 118.832 119.300 0.043 0.000 2.674 40 C HA 0.515 5.043 4.460 0.113 0.000 0.276 40 C C 2.012 177.042 174.990 0.066 0.000 1.300 40 C CA 0.449 59.494 59.018 0.044 0.000 1.732 40 C CB -0.593 27.161 27.740 0.024 0.000 2.076 40 C HN 0.573 nan 8.230 nan 0.000 0.548 41 G N 1.616 110.481 108.800 0.109 0.000 2.383 41 G HA2 -0.294 3.734 3.960 0.113 0.000 0.229 41 G HA3 -0.294 3.734 3.960 0.113 0.000 0.229 41 G C 0.118 175.056 174.900 0.064 0.000 1.089 41 G CA 0.441 45.598 45.100 0.096 0.000 0.640 41 G HN 0.807 nan 8.290 nan 0.000 0.510 42 N N 0.602 119.330 118.700 0.048 0.000 2.237 42 N HA 0.181 4.989 4.740 0.113 0.000 0.222 42 N C 1.974 177.510 175.510 0.044 0.000 1.311 42 N CA 1.761 54.830 53.050 0.033 0.000 0.880 42 N CB 0.468 38.969 38.487 0.022 0.000 1.106 42 N HN 1.857 nan 8.380 nan 0.000 0.435 43 C N -0.749 118.567 119.300 0.028 0.000 5.885 43 C HA -0.338 4.190 4.460 0.113 0.000 0.328 43 C C 2.202 177.209 174.990 0.028 0.000 2.433 43 C CA 1.855 60.889 59.018 0.027 0.000 2.197 43 C CB -2.101 25.664 27.740 0.042 0.000 3.236 43 C HN 0.874 nan 8.230 nan 0.000 0.260 44 A N 1.664 124.513 122.820 0.048 0.000 1.902 44 A HA -0.143 4.245 4.320 0.113 0.000 0.217 44 A C 1.945 179.529 177.584 -0.001 0.000 1.181 44 A CA 2.573 54.622 52.037 0.021 0.000 0.623 44 A CB -1.171 17.835 19.000 0.011 0.000 0.818 44 A HN 0.973 nan 8.150 nan 0.000 0.443 45 N N -0.428 118.275 118.700 0.006 0.000 2.149 45 N HA -0.161 4.647 4.740 0.113 0.000 0.188 45 N C 1.709 177.214 175.510 -0.008 0.000 1.019 45 N CA 1.844 54.892 53.050 -0.002 0.000 0.857 45 N CB -0.128 38.361 38.487 0.003 0.000 0.997 45 N HN 0.429 nan 8.380 nan 0.000 0.426 46 V N -0.898 119.010 119.914 -0.009 0.000 2.500 46 V HA 0.088 4.276 4.120 0.113 0.000 0.243 46 V C 1.179 177.258 176.094 -0.026 0.000 1.039 46 V CA 0.218 62.506 62.300 -0.019 0.000 1.053 46 V CB -0.791 31.017 31.823 -0.024 0.000 0.695 46 V HN 0.352 nan 8.190 nan 0.000 0.463 47 C N 3.710 122.995 119.300 -0.025 0.000 2.519 47 C HA 0.236 4.764 4.460 0.113 0.000 0.402 47 C C 0.032 175.007 174.990 -0.025 0.000 1.475 47 C CA -0.323 58.677 59.018 -0.030 0.000 1.504 47 C CB 0.081 27.809 27.740 -0.020 0.000 2.454 47 C HN 0.569 nan 8.230 nan 0.000 0.615 48 P HA -0.155 nan 4.420 nan 0.000 0.217 48 P C 0.974 178.264 177.300 -0.017 0.000 1.151 48 P CA 2.154 65.241 63.100 -0.022 0.000 0.849 48 P CB -0.093 31.593 31.700 -0.022 0.000 0.787 49 V N -6.190 113.715 119.914 -0.015 0.000 3.319 49 V HA 0.573 4.761 4.120 0.113 0.000 0.317 49 V C 1.027 177.114 176.094 -0.013 0.000 1.411 49 V CA 0.025 62.318 62.300 -0.011 0.000 1.112 49 V CB -0.696 31.124 31.823 -0.005 0.000 1.031 49 V HN 0.233 nan 8.190 nan 0.000 0.448 50 G N 1.060 109.850 108.800 -0.017 0.000 2.371 50 G HA2 -0.178 3.850 3.960 0.113 0.000 0.299 50 G HA3 -0.178 3.850 3.960 0.113 0.000 0.299 50 G C 0.884 175.772 174.900 -0.020 0.000 1.014 50 G CA 0.672 45.758 45.100 -0.023 0.000 1.097 50 G HN 1.451 nan 8.290 nan 0.000 0.512 51 A N -0.119 122.700 122.820 -0.002 0.000 2.072 51 A HA 0.347 4.735 4.320 0.113 0.000 0.216 51 A C -0.666 176.937 177.584 0.032 0.000 1.156 51 A CA 0.845 52.892 52.037 0.016 0.000 0.701 51 A CB -0.180 18.839 19.000 0.033 0.000 0.816 51 A HN 0.436 nan 8.150 nan 0.000 0.458 52 P HA 0.211 nan 4.420 nan 0.000 0.258 52 P C -0.716 176.593 177.300 0.015 0.000 1.563 52 P CA 0.625 63.776 63.100 0.086 0.000 1.241 52 P CB -0.160 31.606 31.700 0.110 0.000 1.811 53 V N 0.026 119.960 119.914 0.033 0.000 3.147 53 V HA 0.447 4.635 4.120 0.113 0.000 0.299 53 V C -1.033 175.102 176.094 0.068 0.000 1.302 53 V CA -1.196 61.076 62.300 -0.047 0.000 1.015 53 V CB 2.063 33.833 31.823 -0.087 0.000 1.086 53 V HN 0.163 nan 8.190 nan 0.000 0.437 54 Q N 1.621 121.468 119.800 0.078 0.000 2.259 54 Q HA 0.608 5.016 4.340 0.113 0.000 0.246 54 Q C -0.162 175.890 176.000 0.086 0.000 0.920 54 Q CA -0.326 55.567 55.803 0.150 0.000 0.895 54 Q CB 1.496 30.354 28.738 0.200 0.000 1.220 54 Q HN 0.989 nan 8.270 nan 0.000 0.439 55 E N 0.000 120.249 120.200 0.081 0.000 2.725 55 E HA 0.000 4.418 4.350 0.113 0.000 0.291 55 E CA 0.000 56.432 56.400 0.053 0.000 0.976 55 E CB 0.000 29.723 29.700 0.038 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440