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 3c8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSccPSTTGR NIYNTcRLTG SSRETcAKLS GcKIISASTc PSNYPK 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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.539 176.600 -0.102 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 1 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 2 S N 1.419 117.017 115.700 -0.169 0.000 2.525 2 S HA 0.636 5.107 4.470 0.001 0.000 0.278 2 S C -0.366 174.079 174.600 -0.257 0.000 1.234 2 S CA -0.549 57.435 58.200 -0.360 0.000 1.058 2 S CB 0.729 63.396 63.200 -0.889 0.000 0.983 2 S HN 0.537 nan 8.310 nan 0.000 0.495 3 c N 3.199 121.661 118.600 -0.229 0.000 2.397 3 c HA 0.674 5.244 4.570 0.001 0.000 0.325 3 c C -0.001 174.072 174.090 -0.028 0.000 1.201 3 c CA -0.782 55.488 56.329 -0.098 0.000 1.377 3 c CB -0.247 42.230 42.510 -0.055 0.000 2.038 3 c HN 1.017 nan 8.230 nan 0.000 0.457 4 c N 4.678 123.306 118.600 0.045 0.000 2.493 4 c HA 0.539 5.110 4.570 0.001 0.000 0.326 4 c C -0.951 173.222 174.090 0.138 0.000 1.200 4 c CA -0.900 55.490 56.329 0.102 0.000 1.739 4 c CB 2.177 44.697 42.510 0.018 0.000 2.300 4 c HN 0.693 nan 8.230 nan 0.000 0.500 5 P HA -0.017 nan 4.420 nan 0.000 0.227 5 P C 0.150 177.427 177.300 -0.039 0.000 1.161 5 P CA 1.099 64.172 63.100 -0.045 0.000 0.788 5 P CB 0.320 31.977 31.700 -0.071 0.000 0.822 6 S N -3.787 111.915 115.700 0.003 0.000 2.588 6 S HA 0.318 4.788 4.470 0.001 0.000 0.269 6 S C 0.765 175.374 174.600 0.015 0.000 1.157 6 S CA -0.459 57.741 58.200 -0.000 0.000 0.824 6 S CB 0.621 63.820 63.200 -0.002 0.000 1.126 6 S HN -0.230 nan 8.310 nan 0.000 0.464 7 T N 1.730 116.291 114.554 0.012 0.000 2.788 7 T HA -0.065 4.286 4.350 0.001 0.000 0.268 7 T C 1.751 176.468 174.700 0.028 0.000 1.044 7 T CA 2.340 64.452 62.100 0.019 0.000 1.139 7 T CB -0.796 68.080 68.868 0.013 0.000 0.867 7 T HN 0.785 nan 8.240 nan 0.000 0.454 8 T N 1.082 115.651 114.554 0.025 0.000 2.746 8 T HA -0.039 4.312 4.350 0.001 0.000 0.267 8 T C 2.265 176.993 174.700 0.047 0.000 1.039 8 T CA 1.292 63.411 62.100 0.031 0.000 1.142 8 T CB -0.849 68.033 68.868 0.024 0.000 0.866 8 T HN 0.515 nan 8.240 nan 0.000 0.444 9 G N 1.698 110.528 108.800 0.050 0.000 2.440 9 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 9 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 9 G C 1.647 176.605 174.900 0.096 0.000 1.154 9 G CA 1.145 46.289 45.100 0.073 0.000 0.767 9 G HN 0.352 nan 8.290 nan 0.000 0.552 10 R N 1.273 121.818 120.500 0.075 0.000 2.091 10 R HA -0.070 4.271 4.340 0.001 0.000 0.238 10 R C 2.226 178.597 176.300 0.119 0.000 1.136 10 R CA 1.880 58.034 56.100 0.089 0.000 0.959 10 R CB -0.803 29.529 30.300 0.053 0.000 0.856 10 R HN 0.313 nan 8.270 nan 0.000 0.437 11 N N 0.244 118.993 118.700 0.081 0.000 2.142 11 N HA -0.080 4.660 4.740 0.001 0.000 0.186 11 N C 1.857 177.408 175.510 0.070 0.000 1.023 11 N CA 1.685 54.775 53.050 0.066 0.000 0.852 11 N CB -0.202 38.310 38.487 0.043 0.000 0.998 11 N HN 0.293 nan 8.380 nan 0.000 0.424 12 I N 0.030 120.646 120.570 0.077 0.000 2.127 12 I HA -0.328 3.843 4.170 0.001 0.000 0.241 12 I C 2.216 178.381 176.117 0.080 0.000 1.075 12 I CA 1.202 62.542 61.300 0.067 0.000 1.334 12 I CB -0.368 37.674 38.000 0.069 0.000 1.040 12 I HN 0.080 nan 8.210 nan 0.000 0.405 13 Y N 2.245 122.553 120.300 0.013 0.000 2.128 13 Y HA -0.325 4.224 4.550 -0.001 0.000 0.284 13 Y C 2.449 178.354 175.900 0.008 0.000 1.154 13 Y CA 1.961 60.068 58.100 0.011 0.000 1.149 13 Y CB -0.332 38.136 38.460 0.013 0.000 0.976 13 Y HN 0.188 nan 8.280 nan 0.000 0.505 14 N N -0.645 118.127 118.700 0.119 0.000 2.120 14 N HA -0.155 4.585 4.740 0.001 0.000 0.188 14 N C 1.809 177.288 175.510 -0.051 0.000 1.024 14 N CA 1.993 55.064 53.050 0.035 0.000 0.852 14 N CB -0.869 37.671 38.487 0.090 0.000 1.003 14 N HN 0.378 nan 8.380 nan 0.000 0.424 15 T N 0.261 114.798 114.554 -0.029 0.000 2.708 15 T HA -0.162 4.188 4.350 0.001 0.000 0.266 15 T C 2.173 176.827 174.700 -0.077 0.000 1.037 15 T CA 1.211 63.288 62.100 -0.039 0.000 1.146 15 T CB -0.718 68.141 68.868 -0.015 0.000 0.865 15 T HN 0.438 nan 8.240 nan 0.000 0.435 16 c N 2.207 120.739 118.600 -0.112 0.000 2.413 16 c HA -0.043 4.527 4.570 0.001 0.000 0.277 16 c C 2.738 176.717 174.090 -0.185 0.000 1.265 16 c CA 0.633 56.879 56.329 -0.140 0.000 1.752 16 c CB -1.082 41.335 42.510 -0.155 0.000 1.998 16 c HN 0.365 nan 8.230 nan 0.000 0.489 17 R N 0.633 120.968 120.500 -0.275 0.000 2.189 17 R HA 0.065 4.406 4.340 0.001 0.000 0.223 17 R C 1.954 178.179 176.300 -0.124 0.000 1.092 17 R CA 0.883 56.837 56.100 -0.242 0.000 0.989 17 R CB -0.665 29.441 30.300 -0.324 0.000 0.876 17 R HN 0.602 nan 8.270 nan 0.000 0.457 18 L N 0.617 121.783 121.223 -0.094 0.000 2.376 18 L HA -0.057 4.284 4.340 0.001 0.000 0.219 18 L C 2.123 178.964 176.870 -0.049 0.000 1.133 18 L CA 1.333 56.139 54.840 -0.056 0.000 0.816 18 L CB -0.614 41.421 42.059 -0.040 0.000 0.933 18 L HN 0.197 nan 8.230 nan 0.000 0.449 19 T N -3.706 110.813 114.554 -0.058 0.000 3.113 19 T HA 0.122 4.473 4.350 0.001 0.000 0.256 19 T C 1.560 176.234 174.700 -0.044 0.000 1.131 19 T CA 0.582 62.655 62.100 -0.046 0.000 1.074 19 T CB 0.255 69.096 68.868 -0.046 0.000 0.944 19 T HN 0.467 nan 8.240 nan 0.000 0.516 20 G N 0.840 109.609 108.800 -0.051 0.000 2.179 20 G HA2 -0.274 3.686 3.960 0.001 0.000 0.260 20 G HA3 -0.274 3.686 3.960 0.001 0.000 0.260 20 G C 0.271 175.144 174.900 -0.046 0.000 0.977 20 G CA 0.182 45.256 45.100 -0.043 0.000 0.641 20 G HN 0.738 nan 8.290 nan 0.000 0.533 21 S N 0.507 116.171 115.700 -0.060 0.000 2.573 21 S HA 0.520 4.991 4.470 0.001 0.000 0.277 21 S C 1.115 175.675 174.600 -0.066 0.000 1.346 21 S CA 0.247 58.412 58.200 -0.058 0.000 1.034 21 S CB 1.149 64.309 63.200 -0.066 0.000 0.879 21 S HN 1.539 nan 8.310 nan 0.000 0.528 22 S N 2.035 117.709 115.700 -0.042 0.000 2.600 22 S HA 0.227 4.698 4.470 0.001 0.000 0.265 22 S C 1.060 175.647 174.600 -0.023 0.000 1.325 22 S CA -0.560 57.624 58.200 -0.025 0.000 1.002 22 S CB 0.418 63.614 63.200 -0.006 0.000 0.921 22 S HN 0.678 nan 8.310 nan 0.000 0.554 23 R N 0.626 121.139 120.500 0.021 0.000 2.081 23 R HA -0.115 4.225 4.340 0.001 0.000 0.235 23 R C 2.446 178.822 176.300 0.126 0.000 1.131 23 R CA 1.726 57.891 56.100 0.108 0.000 0.960 23 R CB -0.441 29.945 30.300 0.144 0.000 0.856 23 R HN 0.921 nan 8.270 nan 0.000 0.436 24 E N 0.168 120.407 120.200 0.065 0.000 2.077 24 E HA -0.166 4.184 4.350 0.001 0.000 0.193 24 E C 1.447 178.075 176.600 0.047 0.000 0.989 24 E CA 1.624 58.055 56.400 0.052 0.000 0.800 24 E CB 0.101 29.817 29.700 0.026 0.000 0.746 24 E HN 0.198 nan 8.360 nan 0.000 0.452 25 T N 0.210 114.778 114.554 0.024 0.000 2.684 25 T HA -0.189 4.161 4.350 0.001 0.000 0.267 25 T C 1.968 176.678 174.700 0.016 0.000 1.036 25 T CA 1.455 63.561 62.100 0.010 0.000 1.148 25 T CB -0.404 68.456 68.868 -0.012 0.000 0.863 25 T HN 0.352 nan 8.240 nan 0.000 0.436 26 c N 1.447 120.047 118.600 -0.001 0.000 2.450 26 c HA 0.244 4.815 4.570 0.001 0.000 0.279 26 c C 3.195 177.403 174.090 0.197 0.000 1.335 26 c CA -0.011 56.305 56.329 -0.022 0.000 1.749 26 c CB -1.427 40.863 42.510 -0.366 0.000 1.963 26 c HN 0.648 nan 8.230 nan 0.000 0.501 27 A N 1.094 124.079 122.820 0.274 0.000 1.902 27 A HA -0.214 4.106 4.320 0.001 0.000 0.217 27 A C 2.146 179.799 177.584 0.116 0.000 1.181 27 A CA 1.704 53.873 52.037 0.221 0.000 0.623 27 A CB -0.441 18.633 19.000 0.123 0.000 0.818 27 A HN 0.691 nan 8.150 nan 0.000 0.443 28 K N -0.382 120.066 120.400 0.080 0.000 2.009 28 K HA -0.069 4.252 4.320 0.001 0.000 0.210 28 K C 1.807 178.441 176.600 0.057 0.000 1.049 28 K CA 1.560 57.878 56.287 0.053 0.000 0.929 28 K CB -0.428 32.093 32.500 0.035 0.000 0.714 28 K HN 0.469 nan 8.250 nan 0.000 0.440 29 L N 0.951 122.210 121.223 0.059 0.000 2.201 29 L HA -0.137 4.204 4.340 0.001 0.000 0.212 29 L C 2.285 179.195 176.870 0.068 0.000 1.105 29 L CA 1.182 56.053 54.840 0.051 0.000 0.775 29 L CB -0.350 41.729 42.059 0.034 0.000 0.913 29 L HN 0.267 nan 8.230 nan 0.000 0.440 30 S N -1.644 114.118 115.700 0.103 0.000 2.511 30 S HA 0.201 4.671 4.470 0.001 0.000 0.214 30 S C 1.558 176.219 174.600 0.102 0.000 0.997 30 S CA 0.304 58.575 58.200 0.118 0.000 0.908 30 S CB 0.713 64.032 63.200 0.200 0.000 0.803 30 S HN 0.444 nan 8.310 nan 0.000 0.504 31 G N 0.791 109.647 108.800 0.094 0.000 2.168 31 G HA2 -0.287 3.673 3.960 0.001 0.000 0.257 31 G HA3 -0.287 3.673 3.960 0.001 0.000 0.257 31 G C 0.266 175.244 174.900 0.129 0.000 0.997 31 G CA 0.184 45.347 45.100 0.107 0.000 0.708 31 G HN 0.675 nan 8.290 nan 0.000 0.520 32 c N 0.324 118.964 118.600 0.066 0.000 2.403 32 c HA 0.798 5.368 4.570 0.001 0.000 0.361 32 c C 0.486 174.485 174.090 -0.153 0.000 1.274 32 c CA -0.925 55.385 56.329 -0.032 0.000 2.433 32 c CB 1.495 43.917 42.510 -0.146 0.000 2.323 32 c HN 0.419 nan 8.230 nan 0.000 0.614 33 K N 1.556 121.779 120.400 -0.296 0.000 2.259 33 K HA 0.561 4.882 4.320 0.001 0.000 0.252 33 K C -0.909 175.549 176.600 -0.236 0.000 0.936 33 K CA -0.457 55.639 56.287 -0.319 0.000 0.810 33 K CB 1.395 33.571 32.500 -0.541 0.000 1.143 33 K HN 0.404 nan 8.250 nan 0.000 0.427 34 I N 4.233 124.709 120.570 -0.157 0.000 2.304 34 I HA 0.388 4.559 4.170 0.001 0.000 0.291 34 I C 0.229 176.288 176.117 -0.098 0.000 1.018 34 I CA -0.554 60.680 61.300 -0.109 0.000 1.260 34 I CB 0.097 38.072 38.000 -0.042 0.000 1.390 34 I HN 0.417 nan 8.210 nan 0.000 0.475 35 I N 5.161 125.676 120.570 -0.092 0.000 2.498 35 I HA 0.229 4.399 4.170 0.001 0.000 0.290 35 I C 0.122 176.211 176.117 -0.046 0.000 1.032 35 I CA -0.592 60.665 61.300 -0.072 0.000 1.073 35 I CB 2.281 40.232 38.000 -0.083 0.000 1.251 35 I HN 0.508 nan 8.210 nan 0.000 0.426 36 S N 4.759 120.439 115.700 -0.033 0.000 3.363 36 S HA 0.791 5.261 4.470 0.001 0.000 0.267 36 S C -0.189 174.400 174.600 -0.019 0.000 1.288 36 S CA -0.591 57.596 58.200 -0.022 0.000 0.948 36 S CB 0.399 63.590 63.200 -0.015 0.000 1.397 36 S HN 0.733 nan 8.310 nan 0.000 0.493 37 A N 1.920 124.728 122.820 -0.020 0.000 2.602 37 A HA 0.780 5.100 4.320 0.001 0.000 0.290 37 A C 0.601 178.177 177.584 -0.013 0.000 1.114 37 A CA -0.379 51.648 52.037 -0.015 0.000 0.683 37 A CB 0.434 19.424 19.000 -0.016 0.000 1.281 37 A HN 0.817 nan 8.150 nan 0.000 0.416 38 S N -0.900 114.795 115.700 -0.009 0.000 2.548 38 S HA 0.278 4.749 4.470 0.001 0.000 0.215 38 S C 0.723 175.318 174.600 -0.007 0.000 0.976 38 S CA 1.014 59.210 58.200 -0.007 0.000 0.908 38 S CB -0.549 62.649 63.200 -0.004 0.000 0.781 38 S HN 1.817 nan 8.310 nan 0.000 0.519 39 T N -1.465 113.084 114.554 -0.008 0.000 2.901 39 T HA 0.692 5.042 4.350 0.001 0.000 0.293 39 T C -0.551 174.145 174.700 -0.005 0.000 1.084 39 T CA -0.846 61.251 62.100 -0.005 0.000 1.008 39 T CB 1.208 70.076 68.868 -0.001 0.000 1.170 39 T HN 0.176 nan 8.240 nan 0.000 0.509 40 c N 2.844 121.445 118.600 0.001 0.000 2.397 40 c HA 0.803 5.373 4.570 0.001 0.000 0.343 40 c C -1.764 172.344 174.090 0.031 0.000 1.188 40 c CA -0.972 55.365 56.329 0.013 0.000 1.992 40 c CB 0.816 43.337 42.510 0.019 0.000 2.358 40 c HN 0.866 nan 8.230 nan 0.000 0.518 41 P HA 0.182 nan 4.420 nan 0.000 0.276 41 P C 0.480 177.820 177.300 0.065 0.000 1.252 41 P CA -0.092 63.047 63.100 0.065 0.000 0.802 41 P CB 0.677 32.434 31.700 0.096 0.000 1.035 42 S N 0.768 116.490 115.700 0.036 0.000 2.419 42 S HA -0.183 4.288 4.470 0.001 0.000 0.233 42 S C 1.299 175.886 174.600 -0.021 0.000 1.016 42 S CA 1.228 59.433 58.200 0.008 0.000 0.974 42 S CB -1.102 62.097 63.200 -0.002 0.000 0.786 42 S HN 0.621 nan 8.310 nan 0.000 0.492 43 N N 0.246 118.929 118.700 -0.028 0.000 2.422 43 N HA -0.037 4.703 4.740 0.001 0.000 0.181 43 N C -0.432 174.845 175.510 -0.387 0.000 1.080 43 N CA 0.355 53.295 53.050 -0.183 0.000 0.893 43 N CB -0.519 37.857 38.487 -0.186 0.000 0.973 43 N HN 0.592 nan 8.380 nan 0.000 0.456 44 Y N 0.501 120.787 120.300 -0.023 0.000 2.470 44 Y HA 0.403 4.954 4.550 0.002 0.000 0.352 44 Y C -1.842 174.037 175.900 -0.035 0.000 0.967 44 Y CA -1.727 56.354 58.100 -0.032 0.000 1.121 44 Y CB 1.740 40.176 38.460 -0.040 0.000 1.149 44 Y HN 0.032 nan 8.280 nan 0.000 0.641 45 P HA 0.015 nan 4.420 nan 0.000 0.251 45 P C 0.161 177.473 177.300 0.020 0.000 1.223 45 P CA 0.618 63.735 63.100 0.029 0.000 0.796 45 P CB 0.809 32.510 31.700 0.002 0.000 1.068 46 K N 0.000 120.413 120.400 0.022 0.000 2.780 46 K HA 0.000 4.321 4.320 0.001 0.000 0.191 46 K CA 0.000 56.294 56.287 0.012 0.000 0.838 46 K CB 0.000 32.508 32.500 0.013 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543