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 3ld0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 0.841 120.754 119.914 -0.001 0.000 2.255 2 V HA -0.073 4.047 4.120 0.000 0.000 0.247 2 V C 1.051 177.144 176.094 -0.002 0.000 1.051 2 V CA 1.828 64.127 62.300 -0.002 0.000 1.018 2 V CB -0.349 31.471 31.823 -0.004 0.000 0.641 2 V HN 0.637 nan 8.190 nan 0.000 0.445 3 I N 0.329 120.899 120.570 0.000 0.000 2.437 3 I HA 0.530 4.700 4.170 0.000 0.000 0.279 3 I C 0.015 176.135 176.117 0.005 0.000 1.028 3 I CA -0.310 60.991 61.300 0.002 0.000 1.142 3 I CB 1.174 39.176 38.000 0.003 0.000 1.266 3 I HN 0.149 nan 8.210 nan 0.000 0.461 4 A N 4.035 126.858 122.820 0.004 0.000 2.271 4 A HA 0.442 4.762 4.320 0.000 0.000 0.288 4 A C 1.285 178.873 177.584 0.007 0.000 1.094 4 A CA -0.246 51.794 52.037 0.005 0.000 0.828 4 A CB 0.583 19.585 19.000 0.004 0.000 1.091 4 A HN 0.692 nan 8.150 nan 0.000 0.493 5 T N 0.728 115.286 114.554 0.007 0.000 2.699 5 T HA -0.159 4.191 4.350 0.000 0.000 0.268 5 T C 1.098 175.803 174.700 0.008 0.000 1.036 5 T CA 2.293 64.398 62.100 0.009 0.000 1.147 5 T CB -0.410 68.463 68.868 0.008 0.000 0.862 5 T HN 0.718 nan 8.240 nan 0.000 0.446 6 D N 1.092 121.496 120.400 0.006 0.000 2.265 6 D HA -0.080 4.560 4.640 0.000 0.000 0.208 6 D C 1.724 178.027 176.300 0.005 0.000 0.977 6 D CA 0.818 54.822 54.000 0.005 0.000 0.871 6 D CB -0.311 40.492 40.800 0.004 0.000 0.925 6 D HN 0.399 nan 8.370 nan 0.000 0.485 7 D N -0.586 119.817 120.400 0.005 0.000 2.323 7 D HA 0.034 4.674 4.640 0.000 0.000 0.209 7 D C 2.029 178.334 176.300 0.007 0.000 0.973 7 D CA 0.211 54.214 54.000 0.005 0.000 0.874 7 D CB 0.380 41.182 40.800 0.003 0.000 0.930 7 D HN 0.284 nan 8.370 nan 0.000 0.521 8 L N 0.055 121.285 121.223 0.010 0.000 2.357 8 L HA 0.173 4.513 4.340 0.000 0.000 0.211 8 L C 0.836 177.715 176.870 0.014 0.000 1.075 8 L CA 0.324 55.173 54.840 0.014 0.000 0.830 8 L CB 0.246 42.316 42.059 0.017 0.000 0.996 8 L HN -0.033 nan 8.230 nan 0.000 0.467 9 E N -0.500 119.706 120.200 0.012 0.000 2.412 9 E HA 0.513 4.863 4.350 0.000 0.000 0.279 9 E C -1.126 175.479 176.600 0.008 0.000 0.984 9 E CA -0.807 55.599 56.400 0.011 0.000 0.788 9 E CB 2.180 31.887 29.700 0.012 0.000 1.277 9 E HN -0.070 nan 8.360 nan 0.000 0.455 10 T N -1.675 112.883 114.554 0.007 0.000 2.883 10 T HA 0.383 4.733 4.350 0.000 0.000 0.301 10 T C -0.193 174.510 174.700 0.005 0.000 1.158 10 T CA -0.782 61.322 62.100 0.006 0.000 1.007 10 T CB 1.343 70.213 68.868 0.005 0.000 1.186 10 T HN 0.375 nan 8.240 nan 0.000 0.499 11 T N 1.780 116.337 114.554 0.005 0.000 2.849 11 T HA 0.045 4.396 4.350 0.000 0.000 0.289 11 T C 0.845 175.547 174.700 0.004 0.000 1.010 11 T CA -0.091 62.012 62.100 0.004 0.000 1.161 11 T CB -0.547 68.323 68.868 0.003 0.000 0.989 11 T HN 0.968 nan 8.240 nan 0.000 0.523 12 C N 8.625 127.928 119.300 0.004 0.000 2.638 12 C HA 0.159 4.619 4.460 0.000 0.000 0.410 12 C C -0.269 174.723 174.990 0.003 0.000 1.404 12 C CA -1.797 57.223 59.018 0.004 0.000 1.651 12 C CB -0.081 27.661 27.740 0.004 0.000 2.495 12 C HN 0.697 nan 8.230 nan 0.000 0.606 13 P HA -0.101 nan 4.420 nan 0.000 0.223 13 P C 1.012 178.314 177.300 0.002 0.000 1.151 13 P CA 1.447 64.549 63.100 0.002 0.000 0.787 13 P CB 0.069 31.770 31.700 0.002 0.000 0.788 14 N N 0.684 119.386 118.700 0.003 0.000 2.220 14 N HA -0.098 4.642 4.740 0.000 0.000 0.182 14 N C 1.504 177.016 175.510 0.002 0.000 1.023 14 N CA 1.533 54.585 53.050 0.002 0.000 0.856 14 N CB -0.694 37.795 38.487 0.003 0.000 0.997 14 N HN 0.182 nan 8.380 nan 0.000 0.429 15 C N -1.320 117.982 119.300 0.003 0.000 2.855 15 C HA 0.484 4.944 4.460 0.000 0.000 0.279 15 C C 0.918 175.910 174.990 0.002 0.000 1.270 15 C CA -0.326 58.693 59.018 0.003 0.000 1.702 15 C CB -1.493 26.249 27.740 0.003 0.000 1.949 15 C HN 0.535 nan 8.230 nan 0.000 0.618 16 N N 0.628 119.330 118.700 0.003 0.000 2.708 16 N HA -0.114 4.627 4.740 0.000 0.000 0.251 16 N C 0.967 176.479 175.510 0.003 0.000 1.123 16 N CA 1.895 54.947 53.050 0.002 0.000 0.739 16 N CB -1.343 37.145 38.487 0.002 0.000 1.113 16 N HN 1.585 nan 8.380 nan 0.000 0.561 17 G N -3.144 105.658 108.800 0.003 0.000 2.218 17 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 17 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 17 G C 0.845 175.747 174.900 0.003 0.000 0.994 17 G CA 0.835 45.937 45.100 0.003 0.000 0.637 17 G HN 1.344 nan 8.290 nan 0.000 0.505 18 S N 0.366 116.068 115.700 0.003 0.000 2.489 18 S HA 0.367 4.837 4.470 0.000 0.000 0.228 18 S C 2.381 176.982 174.600 0.003 0.000 0.995 18 S CA 1.609 59.811 58.200 0.003 0.000 0.934 18 S CB -0.082 63.120 63.200 0.002 0.000 0.771 18 S HN 2.378 nan 8.310 nan 0.000 0.522 19 G N 1.345 110.147 108.800 0.003 0.000 2.168 19 G HA2 -0.237 3.723 3.960 0.000 0.000 0.263 19 G HA3 -0.237 3.723 3.960 0.000 0.000 0.263 19 G C 0.055 174.957 174.900 0.003 0.000 0.977 19 G CA 0.312 45.414 45.100 0.004 0.000 0.659 19 G HN 0.560 nan 8.290 nan 0.000 0.533 20 R N -0.083 120.419 120.500 0.003 0.000 2.740 20 R HA 0.651 4.991 4.340 0.000 0.000 0.282 20 R C -0.312 175.989 176.300 0.002 0.000 0.969 20 R CA -0.819 55.282 56.100 0.002 0.000 0.918 20 R CB 1.606 31.907 30.300 0.002 0.000 1.175 20 R HN 0.404 nan 8.270 nan 0.000 0.464 21 E N 1.970 122.171 120.200 0.002 0.000 4.129 21 E HA 0.084 4.434 4.350 0.000 0.000 0.222 21 E C -0.753 175.848 176.600 0.002 0.000 1.179 21 E CA -0.213 56.188 56.400 0.002 0.000 1.334 21 E CB 0.496 30.197 29.700 0.002 0.000 1.202 21 E HN 0.319 nan 8.360 nan 0.000 0.428 22 E N 1.745 121.946 120.200 0.002 0.000 3.048 22 E HA -0.125 4.225 4.350 0.000 0.000 0.280 22 E C -1.618 174.983 176.600 0.001 0.000 0.905 22 E CA 0.025 56.426 56.400 0.002 0.000 0.977 22 E CB 0.353 30.054 29.700 0.001 0.000 0.954 22 E HN 0.424 nan 8.360 nan 0.000 0.500 23 P HA 0.138 nan 4.420 nan 0.000 0.253 23 P C -0.252 177.049 177.300 0.001 0.000 1.459 23 P CA 0.263 63.364 63.100 0.001 0.000 0.908 23 P CB 0.662 32.363 31.700 0.001 0.000 1.470 24 E N 1.262 121.463 120.200 0.002 0.000 2.249 24 E HA 0.429 4.779 4.350 0.000 0.000 0.263 24 E C -2.609 173.992 176.600 0.002 0.000 0.950 24 E CA -2.554 53.847 56.400 0.002 0.000 0.827 24 E CB 0.978 30.680 29.700 0.002 0.000 1.220 24 E HN 0.088 nan 8.360 nan 0.000 0.411 25 P HA 0.034 nan 4.420 nan 0.000 0.275 25 P C 0.147 177.449 177.300 0.003 0.000 1.228 25 P CA -0.367 62.734 63.100 0.003 0.000 0.786 25 P CB 0.596 32.297 31.700 0.003 0.000 0.927 26 C N 5.732 125.034 119.300 0.003 0.000 2.633 26 C HA 0.114 4.574 4.460 0.000 0.000 0.415 26 C C -0.647 174.345 174.990 0.003 0.000 1.393 26 C CA -1.282 57.738 59.018 0.003 0.000 1.700 26 C CB -0.836 26.906 27.740 0.003 0.000 2.541 26 C HN 0.476 nan 8.230 nan 0.000 0.603 27 P HA -0.064 nan 4.420 nan 0.000 0.229 27 P C 1.097 178.399 177.300 0.004 0.000 1.160 27 P CA 1.224 64.326 63.100 0.004 0.000 0.777 27 P CB 0.017 31.718 31.700 0.003 0.000 0.814 28 K N 0.395 120.797 120.400 0.004 0.000 2.211 28 K HA -0.023 4.297 4.320 0.000 0.000 0.201 28 K C 1.546 178.150 176.600 0.006 0.000 1.052 28 K CA 1.338 57.628 56.287 0.005 0.000 0.973 28 K CB -0.033 32.469 32.500 0.004 0.000 0.766 28 K HN 0.225 nan 8.250 nan 0.000 0.466 29 C N -0.857 118.446 119.300 0.006 0.000 3.336 29 C HA 0.415 4.875 4.460 0.000 0.000 0.291 29 C C 0.656 175.650 174.990 0.006 0.000 1.363 29 C CA -0.783 58.239 59.018 0.006 0.000 1.737 29 C CB -0.657 27.086 27.740 0.006 0.000 2.274 29 C HN 0.518 nan 8.230 nan 0.000 0.663 30 L N 1.650 122.876 121.223 0.006 0.000 3.717 30 L HA -0.045 4.295 4.340 0.000 0.000 0.414 30 L C 1.235 178.108 176.870 0.005 0.000 1.228 30 L CA 1.407 56.250 54.840 0.005 0.000 0.918 30 L CB -1.445 40.617 42.059 0.006 0.000 1.865 30 L HN 1.418 nan 8.230 nan 0.000 0.922 31 G N -1.613 107.189 108.800 0.004 0.000 2.179 31 G HA2 -0.379 3.582 3.960 0.000 0.000 0.260 31 G HA3 -0.379 3.582 3.960 0.000 0.000 0.260 31 G C 1.047 175.949 174.900 0.005 0.000 0.977 31 G CA 0.487 45.589 45.100 0.004 0.000 0.641 31 G HN 0.545 nan 8.290 nan 0.000 0.533 32 K N 0.051 120.454 120.400 0.005 0.000 2.305 32 K HA 0.342 4.662 4.320 0.000 0.000 0.199 32 K C 2.103 178.707 176.600 0.006 0.000 1.047 32 K CA 0.742 57.032 56.287 0.006 0.000 0.976 32 K CB -0.022 32.482 32.500 0.007 0.000 0.765 32 K HN 1.304 nan 8.250 nan 0.000 0.474 33 G N 1.437 110.240 108.800 0.005 0.000 2.184 33 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 33 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 33 G C 0.149 175.053 174.900 0.005 0.000 0.975 33 G CA 0.467 45.570 45.100 0.005 0.000 0.642 33 G HN 0.295 nan 8.290 nan 0.000 0.536 34 V N -1.497 118.421 119.914 0.006 0.000 3.007 34 V HA 0.906 5.026 4.120 0.000 0.000 0.311 34 V C 0.095 176.194 176.094 0.008 0.000 1.120 34 V CA -0.979 61.325 62.300 0.007 0.000 0.980 34 V CB 2.148 33.976 31.823 0.008 0.000 1.033 34 V HN 1.139 nan 8.190 nan 0.000 0.429 35 I N 0.327 120.902 120.570 0.008 0.000 2.957 35 I HA 0.712 4.882 4.170 0.000 0.000 0.310 35 I C -0.710 175.413 176.117 0.011 0.000 1.063 35 I CA -1.234 60.071 61.300 0.009 0.000 1.033 35 I CB 2.128 40.132 38.000 0.008 0.000 1.230 35 I HN 0.631 nan 8.210 nan 0.000 0.447 36 L N 2.407 123.638 121.223 0.013 0.000 2.395 36 L HA 0.386 4.726 4.340 0.000 0.000 0.269 36 L C 0.841 177.718 176.870 0.012 0.000 1.133 36 L CA -0.433 54.416 54.840 0.015 0.000 0.812 36 L CB 1.343 43.415 42.059 0.021 0.000 1.125 36 L HN 0.832 nan 8.230 nan 0.000 0.452 37 T N -1.046 113.515 114.554 0.012 0.000 2.824 37 T HA 0.396 4.747 4.350 0.000 0.000 0.277 37 T C 1.149 175.853 174.700 0.008 0.000 0.975 37 T CA -0.155 61.950 62.100 0.008 0.000 0.966 37 T CB 1.425 70.297 68.868 0.007 0.000 1.054 37 T HN 0.617 nan 8.240 nan 0.000 0.533 38 A N 0.161 122.982 122.820 0.003 0.000 1.902 38 A HA -0.109 4.211 4.320 0.000 0.000 0.217 38 A C 2.398 179.984 177.584 0.003 0.000 1.181 38 A CA 2.069 54.106 52.037 -0.001 0.000 0.623 38 A CB -1.356 17.640 19.000 -0.006 0.000 0.818 38 A HN 0.889 nan 8.150 nan 0.000 0.443 39 Q N -0.025 119.778 119.800 0.004 0.000 2.124 39 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 39 Q C 1.889 177.901 176.000 0.020 0.000 0.977 39 Q CA 2.262 58.069 55.803 0.006 0.000 0.850 39 Q CB -0.964 27.776 28.738 0.003 0.000 0.901 39 Q HN 0.493 nan 8.270 nan 0.000 0.429 40 G N -0.739 108.074 108.800 0.022 0.000 2.402 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 40 G C 1.547 176.476 174.900 0.048 0.000 1.162 40 G CA 0.818 45.938 45.100 0.033 0.000 0.777 40 G HN 0.448 nan 8.290 nan 0.000 0.539 41 S N -0.080 115.644 115.700 0.040 0.000 2.382 41 S HA -0.114 4.357 4.470 0.000 0.000 0.228 41 S C 2.488 177.136 174.600 0.080 0.000 1.027 41 S CA 2.199 60.431 58.200 0.053 0.000 0.991 41 S CB -0.542 62.673 63.200 0.026 0.000 0.823 41 S HN 0.348 nan 8.310 nan 0.000 0.469 42 T N 2.634 117.221 114.554 0.056 0.000 2.708 42 T HA 0.034 4.384 4.350 0.000 0.000 0.266 42 T C 1.723 176.508 174.700 0.142 0.000 1.037 42 T CA 1.514 63.656 62.100 0.070 0.000 1.146 42 T CB -0.383 68.497 68.868 0.021 0.000 0.865 42 T HN 0.321 nan 8.240 nan 0.000 0.435 43 L N 0.264 121.556 121.223 0.115 0.000 2.056 43 L HA -0.037 4.303 4.340 0.000 0.000 0.207 43 L C 2.443 179.437 176.870 0.208 0.000 1.078 43 L CA 0.739 55.674 54.840 0.158 0.000 0.749 43 L CB -0.516 41.603 42.059 0.099 0.000 0.901 43 L HN 0.209 nan 8.230 nan 0.000 0.433 44 L N -0.743 120.570 121.223 0.149 0.000 2.017 44 L HA -0.270 4.070 4.340 0.000 0.000 0.208 44 L C 2.707 179.654 176.870 0.129 0.000 1.073 44 L CA 1.842 56.752 54.840 0.117 0.000 0.745 44 L CB -0.868 41.242 42.059 0.084 0.000 0.894 44 L HN 0.292 nan 8.230 nan 0.000 0.432 45 H N -1.185 117.931 119.070 0.077 0.000 2.353 45 H HA -0.266 4.290 4.556 0.000 0.000 0.300 45 H C 2.160 177.549 175.328 0.102 0.000 1.090 45 H CA 2.311 58.396 56.048 0.062 0.000 1.327 45 H CB -0.347 29.451 29.762 0.060 0.000 1.383 45 H HN 0.499 nan 8.280 nan 0.000 0.508 46 F N 1.072 121.116 119.950 0.157 0.000 2.069 46 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 46 F C 2.400 178.269 175.800 0.116 0.000 1.113 46 F CA 1.345 59.440 58.000 0.160 0.000 1.214 46 F CB -0.256 38.831 39.000 0.146 0.000 0.978 46 F HN 0.043 nan 8.300 nan 0.000 0.474 47 I N 0.911 121.458 120.570 -0.039 0.000 2.179 47 I HA -0.275 3.896 4.170 0.000 0.000 0.242 47 I C 2.276 178.282 176.117 -0.184 0.000 1.088 47 I CA 1.561 62.762 61.300 -0.164 0.000 1.357 47 I CB -1.410 36.587 38.000 -0.006 0.000 1.051 47 I HN 0.236 nan 8.210 nan 0.000 0.409 48 K N 0.703 121.010 120.400 -0.154 0.000 2.032 48 K HA -0.241 4.080 4.320 0.000 0.000 0.209 48 K C 2.155 178.559 176.600 -0.328 0.000 1.048 48 K CA 1.557 57.727 56.287 -0.194 0.000 0.927 48 K CB -0.195 32.200 32.500 -0.175 0.000 0.712 48 K HN 0.219 nan 8.250 nan 0.000 0.441 49 K N 0.348 120.477 120.400 -0.452 0.000 2.063 49 K HA -0.182 4.138 4.320 0.000 0.000 0.208 49 K C 1.822 177.959 176.600 -0.772 0.000 1.048 49 K CA 1.469 57.366 56.287 -0.649 0.000 0.928 49 K CB 0.019 32.137 32.500 -0.636 0.000 0.713 49 K HN 0.330 nan 8.250 nan 0.000 0.442 50 H N -0.716 118.090 119.070 -0.440 0.000 2.544 50 H HA 0.092 4.648 4.556 0.000 0.000 0.269 50 H C 1.788 177.051 175.328 -0.109 0.000 0.970 50 H CA 0.788 56.659 56.048 -0.296 0.000 1.219 50 H CB 0.483 29.978 29.762 -0.446 0.000 1.421 50 H HN 0.233 nan 8.280 nan 0.000 0.555 51 I N -0.481 120.059 120.570 -0.050 0.000 3.645 51 I HA -0.083 4.087 4.170 0.000 0.000 0.300 51 I C 0.713 176.892 176.117 0.104 0.000 1.260 51 I CA 0.326 61.640 61.300 0.023 0.000 1.365 51 I CB 0.099 38.085 38.000 -0.024 0.000 1.077 51 I HN 0.180 nan 8.210 nan 0.000 0.439 52 H N 0.403 119.404 119.070 -0.115 0.000 4.724 52 H HA -0.236 4.320 4.556 0.000 0.000 0.121 52 H C 0.372 175.652 175.328 -0.080 0.000 0.690 52 H CA 1.788 57.772 56.048 -0.106 0.000 1.226 52 H CB -0.984 28.727 29.762 -0.086 0.000 0.763 52 H HN 0.496 nan 8.280 nan 0.000 0.515 53 E N 0.000 120.225 120.200 0.042 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.406 56.400 0.010 0.000 0.000 53 E CB 0.000 29.708 29.700 0.013 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000