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 1y1v_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEc SSKLSLSRTD AVRCKDcGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.580 177.584 -0.007 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 26 T N -0.283 114.267 114.554 -0.006 0.000 0.541 26 T HA 0.107 4.457 4.350 -0.000 0.000 0.774 26 T C -0.448 174.243 174.700 -0.015 0.000 0.992 26 T CA 0.658 62.751 62.100 -0.011 0.000 4.077 26 T CB -0.999 67.859 68.868 -0.016 0.000 2.303 26 T HN 2.153 nan 8.240 nan 0.000 0.398 27 L N -1.242 119.969 121.223 -0.020 0.000 2.933 27 L HA 0.874 5.214 4.340 -0.000 0.000 0.271 27 L C -0.460 176.382 176.870 -0.046 0.000 1.071 27 L CA -1.196 53.629 54.840 -0.025 0.000 0.938 27 L CB 1.618 43.675 42.059 -0.002 0.000 1.534 27 L HN 0.551 nan 8.230 nan 0.000 0.396 28 K N -0.776 119.586 120.400 -0.062 0.000 2.999 28 K HA 0.394 4.714 4.320 -0.000 0.000 0.255 28 K C -0.259 176.395 176.600 0.090 0.000 1.659 28 K CA -0.016 56.193 56.287 -0.130 0.000 1.029 28 K CB 0.205 32.432 32.500 -0.455 0.000 2.182 28 K HN 0.604 nan 8.250 nan 0.000 0.396 29 Y N 0.682 120.987 120.300 0.009 0.000 2.518 29 Y HA 0.558 5.108 4.550 -0.000 0.000 0.332 29 Y C 0.684 176.591 175.900 0.010 0.000 1.276 29 Y CA -1.181 56.925 58.100 0.010 0.000 1.418 29 Y CB 1.126 39.592 38.460 0.011 0.000 1.527 29 Y HN 0.006 nan 8.280 nan 0.000 0.549 30 I N 0.069 120.751 120.570 0.187 0.000 2.918 30 I HA 0.130 4.300 4.170 -0.000 0.000 0.301 30 I C -1.292 174.866 176.117 0.069 0.000 1.312 30 I CA -0.773 60.586 61.300 0.100 0.000 1.007 30 I CB 2.265 40.306 38.000 0.068 0.000 1.281 30 I HN 0.557 nan 8.210 nan 0.000 0.440 31 C N 3.394 122.729 119.300 0.058 0.000 2.632 31 C HA 0.444 4.904 4.460 -0.000 0.000 0.415 31 C C 1.743 176.752 174.990 0.031 0.000 1.332 31 C CA 0.116 59.165 59.018 0.051 0.000 1.874 31 C CB 0.338 28.110 27.740 0.054 0.000 2.596 31 C HN 0.939 nan 8.230 nan 0.000 0.590 32 A N 3.601 126.434 122.820 0.021 0.000 2.121 32 A HA -0.011 4.308 4.320 -0.000 0.000 0.218 32 A C 1.631 179.200 177.584 -0.025 0.000 1.154 32 A CA 1.851 53.884 52.037 -0.007 0.000 0.679 32 A CB -0.120 18.869 19.000 -0.019 0.000 0.795 32 A HN 0.975 nan 8.150 nan 0.000 0.458 33 E N -1.920 118.268 120.200 -0.021 0.000 3.203 33 E HA 0.053 4.403 4.350 -0.000 0.000 0.200 33 E C 1.056 177.656 176.600 0.000 0.000 1.089 33 E CA 0.400 56.781 56.400 -0.033 0.000 1.430 33 E CB -0.109 29.540 29.700 -0.085 0.000 1.328 33 E HN 0.571 nan 8.360 nan 0.000 0.580 34 c N 2.916 121.531 118.600 0.026 0.000 2.554 34 c HA 0.369 4.939 4.570 -0.000 0.000 0.434 34 c C 0.975 175.085 174.090 0.033 0.000 1.316 34 c CA -1.159 55.191 56.329 0.035 0.000 1.671 34 c CB -2.345 40.200 42.510 0.058 0.000 2.172 34 c HN 0.260 nan 8.230 nan 0.000 0.601 35 S N 1.474 117.189 115.700 0.024 0.000 3.712 35 S HA 0.153 4.623 4.470 -0.000 0.000 0.442 35 S C 0.235 174.852 174.600 0.028 0.000 1.086 35 S CA 0.789 59.005 58.200 0.026 0.000 1.356 35 S CB -0.821 62.389 63.200 0.018 0.000 0.876 35 S HN 1.516 nan 8.310 nan 0.000 0.547 36 S N 2.409 118.130 115.700 0.035 0.000 2.775 36 S HA 0.389 4.859 4.470 -0.000 0.000 0.277 36 S C -0.614 174.007 174.600 0.036 0.000 1.156 36 S CA -1.247 56.971 58.200 0.031 0.000 1.081 36 S CB 0.649 63.866 63.200 0.029 0.000 1.054 36 S HN 0.689 nan 8.310 nan 0.000 0.482 37 K N 2.334 122.753 120.400 0.031 0.000 2.362 37 K HA -0.111 4.209 4.320 -0.000 0.000 0.261 37 K C 0.428 177.044 176.600 0.027 0.000 1.195 37 K CA 0.041 56.347 56.287 0.031 0.000 1.233 37 K CB 0.016 32.526 32.500 0.016 0.000 0.795 37 K HN 0.603 nan 8.250 nan 0.000 0.498 38 L N 2.459 123.707 121.223 0.043 0.000 2.639 38 L HA 0.216 4.556 4.340 -0.000 0.000 0.183 38 L C 0.062 176.921 176.870 -0.017 0.000 1.308 38 L CA 1.194 56.053 54.840 0.033 0.000 0.875 38 L CB -0.061 42.044 42.059 0.076 0.000 1.189 38 L HN 0.818 nan 8.230 nan 0.000 0.523 39 S N -1.686 113.979 115.700 -0.059 0.000 3.114 39 S HA 0.032 4.502 4.470 -0.000 0.000 0.851 39 S C -0.816 173.682 174.600 -0.171 0.000 1.015 39 S CA 0.268 58.326 58.200 -0.236 0.000 1.274 39 S CB -1.100 61.995 63.200 -0.176 0.000 0.901 39 S HN 0.683 nan 8.310 nan 0.000 0.248 40 L N 1.564 122.630 121.223 -0.261 0.000 2.966 40 L HA 0.754 5.094 4.340 -0.000 0.000 0.290 40 L C -0.447 176.360 176.870 -0.105 0.000 0.933 40 L CA -0.233 54.543 54.840 -0.108 0.000 1.053 40 L CB 1.369 43.433 42.059 0.007 0.000 1.631 40 L HN 1.334 nan 8.230 nan 0.000 0.350 41 S N -1.284 114.405 115.700 -0.019 0.000 2.724 41 S HA 0.557 5.027 4.470 -0.000 0.000 0.278 41 S C -1.235 173.384 174.600 0.031 0.000 1.190 41 S CA -1.153 57.048 58.200 0.002 0.000 0.860 41 S CB 1.532 64.721 63.200 -0.018 0.000 1.206 41 S HN 0.547 nan 8.310 nan 0.000 0.507 42 R N 0.875 121.392 120.500 0.028 0.000 2.503 42 R HA 0.138 4.478 4.340 -0.000 0.000 0.271 42 R C 0.613 176.928 176.300 0.024 0.000 0.960 42 R CA 1.319 57.436 56.100 0.028 0.000 1.104 42 R CB -0.726 29.585 30.300 0.019 0.000 0.879 42 R HN 0.871 nan 8.270 nan 0.000 0.420 43 T N -0.101 114.468 114.554 0.025 0.000 8.547 43 T HA -0.194 4.156 4.350 -0.000 0.000 0.354 43 T C 0.270 174.982 174.700 0.021 0.000 1.814 43 T CA 1.794 63.906 62.100 0.020 0.000 2.663 43 T CB -0.820 68.056 68.868 0.013 0.000 2.776 43 T HN 0.724 nan 8.240 nan 0.000 1.256 44 D N 1.461 121.877 120.400 0.027 0.000 2.346 44 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 44 D C 1.354 177.674 176.300 0.033 0.000 1.173 44 D CA 0.923 54.939 54.000 0.027 0.000 0.878 44 D CB -0.430 40.387 40.800 0.027 0.000 0.919 44 D HN 0.932 nan 8.370 nan 0.000 0.513 45 A N -0.582 122.256 122.820 0.031 0.000 6.219 45 A HA -0.267 4.053 4.320 -0.000 0.000 0.263 45 A C 0.164 177.774 177.584 0.042 0.000 2.100 45 A CA 0.594 52.648 52.037 0.029 0.000 0.709 45 A CB -0.573 18.439 19.000 0.020 0.000 1.081 45 A HN 0.299 nan 8.150 nan 0.000 0.372 46 V N 0.510 120.446 119.914 0.035 0.000 2.850 46 V HA 0.407 4.527 4.120 -0.000 0.000 0.284 46 V C 0.411 176.525 176.094 0.034 0.000 0.940 46 V CA 0.211 62.537 62.300 0.044 0.000 1.131 46 V CB 0.272 32.110 31.823 0.026 0.000 1.024 46 V HN 0.877 nan 8.190 nan 0.000 0.513 47 R N 0.152 120.675 120.500 0.037 0.000 3.287 47 R HA 0.811 5.151 4.340 -0.000 0.000 0.221 47 R C -0.952 175.372 176.300 0.041 0.000 1.684 47 R CA -0.459 55.657 56.100 0.027 0.000 0.976 47 R CB 1.661 31.967 30.300 0.010 0.000 2.102 47 R HN 0.467 nan 8.270 nan 0.000 0.541 48 C N 0.605 119.922 119.300 0.029 0.000 3.086 48 C HA 0.322 4.782 4.460 -0.000 0.000 0.311 48 C C -1.005 173.999 174.990 0.024 0.000 1.260 48 C CA -0.910 58.132 59.018 0.039 0.000 1.426 48 C CB 1.802 29.573 27.740 0.053 0.000 1.826 48 C HN 0.540 nan 8.230 nan 0.000 0.474 49 K N 3.270 123.686 120.400 0.026 0.000 2.086 49 K HA 0.158 4.478 4.320 -0.000 0.000 0.215 49 K C 0.236 176.845 176.600 0.014 0.000 1.207 49 K CA 1.169 57.467 56.287 0.017 0.000 1.206 49 K CB -0.499 32.012 32.500 0.018 0.000 1.253 49 K HN 0.891 nan 8.250 nan 0.000 0.234 50 D N -1.171 119.232 120.400 0.005 0.000 3.894 50 D HA -0.210 4.430 4.640 -0.000 0.000 0.214 50 D C -0.836 175.454 176.300 -0.017 0.000 0.635 50 D CA 1.061 55.060 54.000 -0.002 0.000 1.774 50 D CB -1.042 39.764 40.800 0.009 0.000 1.175 50 D HN 0.472 nan 8.370 nan 0.000 0.602 51 c N 3.123 121.727 118.600 0.008 0.000 2.489 51 c HA 0.560 5.130 4.570 -0.000 0.000 0.404 51 c C 2.229 176.290 174.090 -0.048 0.000 1.443 51 c CA 0.033 56.372 56.329 0.018 0.000 1.387 51 c CB -1.210 41.375 42.510 0.126 0.000 2.407 51 c HN 0.530 nan 8.230 nan 0.000 0.627 52 G N 2.701 111.382 108.800 -0.198 0.000 2.586 52 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 52 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 52 G C 0.701 175.527 174.900 -0.123 0.000 1.216 52 G CA 0.554 45.543 45.100 -0.185 0.000 0.786 52 G HN 0.962 nan 8.290 nan 0.000 0.583 53 H N 1.037 120.109 119.070 0.003 0.000 1.458 53 H HA -0.113 4.443 4.556 0.000 0.000 0.317 53 H C 0.546 175.873 175.328 -0.001 0.000 0.720 53 H CA 0.819 56.867 56.048 0.000 0.000 1.113 53 H CB -0.528 29.234 29.762 0.000 0.000 1.395 53 H HN 0.426 nan 8.280 nan 0.000 0.228 54 R N 3.672 124.215 120.500 0.072 0.000 4.980 54 R HA 0.078 4.418 4.340 -0.000 0.000 0.190 54 R C 1.726 178.043 176.300 0.029 0.000 2.095 54 R CA 0.038 56.161 56.100 0.039 0.000 1.717 54 R CB -0.267 30.043 30.300 0.017 0.000 1.337 54 R HN 0.596 nan 8.270 nan 0.000 0.820 55 I N -2.371 118.223 120.570 0.039 0.000 3.025 55 I HA 0.153 4.323 4.170 -0.000 0.000 0.236 55 I C 0.317 176.416 176.117 -0.030 0.000 1.063 55 I CA -0.353 60.950 61.300 0.005 0.000 1.476 55 I CB -0.258 37.749 38.000 0.011 0.000 1.331 55 I HN 0.087 nan 8.210 nan 0.000 0.457 56 L N 1.873 123.086 121.223 -0.017 0.000 2.149 56 L HA -0.173 4.167 4.340 -0.000 0.000 0.464 56 L C -0.097 176.717 176.870 -0.092 0.000 1.003 56 L CA -0.161 54.653 54.840 -0.044 0.000 1.247 56 L CB -0.775 41.236 42.059 -0.080 0.000 1.117 56 L HN 0.396 nan 8.230 nan 0.000 0.567 57 L N 2.816 124.011 121.223 -0.047 0.000 2.826 57 L HA 0.467 4.807 4.340 -0.000 0.000 0.160 57 L C 1.129 177.978 176.870 -0.037 0.000 1.810 57 L CA -0.392 54.422 54.840 -0.044 0.000 2.452 57 L CB 0.178 42.234 42.059 -0.004 0.000 2.919 57 L HN 0.694 nan 8.230 nan 0.000 0.622 58 K N -0.771 119.650 120.400 0.034 0.000 2.617 58 K HA 0.311 4.631 4.320 -0.000 0.000 0.184 58 K C -0.561 176.108 176.600 0.116 0.000 1.295 58 K CA 0.340 56.700 56.287 0.122 0.000 1.112 58 K CB 0.876 33.428 32.500 0.086 0.000 1.069 58 K HN 0.631 nan 8.250 nan 0.000 0.570 59 A N 1.782 124.647 122.820 0.076 0.000 2.611 59 A HA -0.261 4.059 4.320 -0.000 0.000 0.392 59 A C 0.208 177.824 177.584 0.054 0.000 1.971 59 A CA 1.139 53.211 52.037 0.058 0.000 2.158 59 A CB -0.478 18.556 19.000 0.057 0.000 1.407 59 A HN 0.657 nan 8.150 nan 0.000 0.541 60 R N 0.149 120.675 120.500 0.042 0.000 3.136 60 R HA 0.160 4.500 4.340 -0.000 0.000 0.288 60 R C 0.260 176.585 176.300 0.042 0.000 0.985 60 R CA 1.426 57.551 56.100 0.042 0.000 1.183 60 R CB 0.014 30.336 30.300 0.036 0.000 1.167 60 R HN 0.864 nan 8.270 nan 0.000 0.509 61 T N 1.093 115.673 114.554 0.042 0.000 2.823 61 T HA 0.195 4.545 4.350 -0.000 0.000 0.279 61 T C 0.444 175.164 174.700 0.033 0.000 0.998 61 T CA -0.809 61.313 62.100 0.037 0.000 0.994 61 T CB 1.772 70.662 68.868 0.037 0.000 0.960 61 T HN 0.439 nan 8.240 nan 0.000 0.448 62 K N 1.741 122.157 120.400 0.026 0.000 2.001 62 K HA -0.104 4.216 4.320 -0.000 0.000 0.214 62 K C 0.980 177.595 176.600 0.027 0.000 1.050 62 K CA 1.052 57.352 56.287 0.023 0.000 0.934 62 K CB -0.270 32.239 32.500 0.016 0.000 0.718 62 K HN 0.623 nan 8.250 nan 0.000 0.443 63 R N 2.623 123.138 120.500 0.026 0.000 2.486 63 R HA -0.075 4.265 4.340 -0.000 0.000 0.304 63 R C -0.512 175.811 176.300 0.039 0.000 0.913 63 R CA 0.031 56.148 56.100 0.027 0.000 1.124 63 R CB -0.486 29.828 30.300 0.023 0.000 0.891 63 R HN 0.039 nan 8.270 nan 0.000 0.410 64 L N 3.440 124.688 121.223 0.041 0.000 2.482 64 L HA 0.142 4.482 4.340 -0.000 0.000 0.273 64 L C 0.377 177.294 176.870 0.079 0.000 1.228 64 L CA -0.406 54.470 54.840 0.061 0.000 0.827 64 L CB 0.570 42.661 42.059 0.053 0.000 1.099 64 L HN 0.607 nan 8.230 nan 0.000 0.494 65 V N -0.040 119.957 119.914 0.138 0.000 2.735 65 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 65 V C -0.550 175.702 176.094 0.263 0.000 1.061 65 V CA -0.937 61.459 62.300 0.159 0.000 0.913 65 V CB 1.587 33.533 31.823 0.206 0.000 1.005 65 V HN 0.812 nan 8.190 nan 0.000 0.428 66 Q N 1.506 121.376 119.800 0.117 0.000 2.226 66 Q HA 0.761 5.101 4.340 -0.000 0.000 0.256 66 Q C -1.926 174.129 176.000 0.091 0.000 0.962 66 Q CA -0.512 55.398 55.803 0.177 0.000 0.887 66 Q CB 1.856 30.628 28.738 0.057 0.000 1.282 66 Q HN 0.728 nan 8.270 nan 0.000 0.449 67 F N 0.291 120.242 119.950 0.002 0.000 2.613 67 F HA 0.319 4.846 4.527 -0.000 0.000 0.314 67 F C -0.627 175.174 175.800 0.001 0.000 1.075 67 F CA -0.985 57.016 58.000 0.001 0.000 0.945 67 F CB 1.782 40.783 39.000 0.001 0.000 1.310 67 F HN 0.489 nan 8.300 nan 0.000 0.467 68 E N 0.232 120.531 120.200 0.164 0.000 2.343 68 E HA 0.527 4.877 4.350 -0.000 0.000 0.269 68 E C 0.034 176.695 176.600 0.102 0.000 1.047 68 E CA -0.242 56.214 56.400 0.093 0.000 0.874 68 E CB 1.068 30.799 29.700 0.051 0.000 1.033 68 E HN 0.635 nan 8.360 nan 0.000 0.409 69 A N 2.807 125.667 122.820 0.066 0.000 2.218 69 A HA 0.082 4.402 4.320 -0.000 0.000 0.209 69 A C 0.521 178.128 177.584 0.038 0.000 1.168 69 A CA 0.266 52.333 52.037 0.050 0.000 0.804 69 A CB -0.019 19.002 19.000 0.036 0.000 0.834 69 A HN 0.401 nan 8.150 nan 0.000 0.482 70 R N 0.000 120.522 120.500 0.037 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.117 56.100 0.028 0.000 0.921 70 R CB 0.000 30.313 30.300 0.022 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535