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 3mcd_1_A DATA FIRST_RESID 16 DATA SEQUENCE ATDRLKLILA KERTLNLPYM EEMRKEIIAV IQKYTKSSDI HFKTLXXXXX DATA SEQUENCE VETIEVEIIL P 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.584 177.584 0.000 0.000 1.274 16 A CA 0.000 52.037 52.037 0.000 0.000 0.836 16 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 17 T N 1.561 116.115 114.554 -0.000 0.000 3.460 17 T HA -0.087 4.300 4.350 0.061 0.000 0.416 17 T C -0.936 173.764 174.700 0.000 0.000 0.766 17 T CA 1.221 63.321 62.100 -0.000 0.000 2.180 17 T CB -1.410 67.458 68.868 0.000 0.000 1.712 17 T HN 0.712 nan 8.240 nan 0.000 0.723 18 D N 3.301 123.701 120.400 0.001 0.000 2.456 18 D HA 0.163 4.840 4.640 0.061 0.000 0.219 18 D C 0.901 177.202 176.300 0.001 0.000 1.126 18 D CA -0.572 53.429 54.000 0.001 0.000 0.890 18 D CB 0.644 41.446 40.800 0.002 0.000 1.025 18 D HN 0.425 nan 8.370 nan 0.000 0.511 19 R N 2.059 122.559 120.500 0.000 0.000 2.254 19 R HA 0.514 4.891 4.340 0.061 0.000 0.318 19 R C -0.435 175.864 176.300 -0.002 0.000 1.031 19 R CA -0.900 55.200 56.100 -0.000 0.000 0.905 19 R CB 1.078 31.379 30.300 0.001 0.000 1.050 19 R HN 0.245 nan 8.270 nan 0.000 0.456 20 L N 2.243 123.465 121.223 -0.002 0.000 2.365 20 L HA 0.536 4.913 4.340 0.061 0.000 0.273 20 L C -0.979 175.889 176.870 -0.004 0.000 1.000 20 L CA -0.360 54.479 54.840 -0.002 0.000 0.819 20 L CB 1.587 43.647 42.059 0.001 0.000 1.284 20 L HN 0.828 nan 8.230 nan 0.000 0.418 21 K N 4.440 124.838 120.400 -0.004 0.000 2.513 21 K HA 0.613 4.969 4.320 0.061 0.000 0.251 21 K C -2.017 174.583 176.600 0.001 0.000 0.939 21 K CA -0.805 55.479 56.287 -0.005 0.000 0.793 21 K CB 2.027 34.520 32.500 -0.013 0.000 1.241 21 K HN 0.619 nan 8.250 nan 0.000 0.431 22 L N 4.135 125.364 121.223 0.011 0.000 2.317 22 L HA 0.600 4.977 4.340 0.061 0.000 0.281 22 L C -1.386 175.495 176.870 0.018 0.000 1.024 22 L CA -0.752 54.099 54.840 0.017 0.000 0.810 22 L CB 1.148 43.227 42.059 0.034 0.000 1.240 22 L HN 0.742 nan 8.230 nan 0.000 0.427 23 I N 5.523 126.100 120.570 0.011 0.000 2.447 23 I HA 0.318 4.525 4.170 0.061 0.000 0.287 23 I C -0.905 175.216 176.117 0.006 0.000 1.023 23 I CA -0.307 60.997 61.300 0.007 0.000 1.083 23 I CB 1.977 39.976 38.000 -0.002 0.000 1.245 23 I HN 0.450 nan 8.210 nan 0.000 0.434 24 L N 6.363 127.590 121.223 0.005 0.000 2.335 24 L HA 0.612 4.988 4.340 0.061 0.000 0.268 24 L C 0.294 177.158 176.870 -0.011 0.000 1.037 24 L CA -0.376 54.464 54.840 0.000 0.000 0.895 24 L CB 0.896 42.956 42.059 0.003 0.000 1.266 24 L HN 0.734 nan 8.230 nan 0.000 0.439 25 A N 5.056 127.870 122.820 -0.011 0.000 2.401 25 A HA 0.556 4.912 4.320 0.061 0.000 0.259 25 A C -0.272 177.299 177.584 -0.022 0.000 1.103 25 A CA -0.084 51.944 52.037 -0.015 0.000 0.789 25 A CB 0.757 19.750 19.000 -0.011 0.000 1.035 25 A HN 0.696 nan 8.150 nan 0.000 0.491 26 K N 0.426 120.810 120.400 -0.028 0.000 2.533 26 K HA 0.397 4.754 4.320 0.061 0.000 0.284 26 K C -1.294 175.286 176.600 -0.033 0.000 1.025 26 K CA -0.698 55.568 56.287 -0.036 0.000 0.900 26 K CB 1.508 33.975 32.500 -0.056 0.000 1.519 26 K HN 0.633 nan 8.250 nan 0.000 0.432 27 E N 1.555 121.734 120.200 -0.035 0.000 2.242 27 E HA 0.230 4.617 4.350 0.061 0.000 0.275 27 E C 0.478 177.057 176.600 -0.036 0.000 1.002 27 E CA -0.074 56.308 56.400 -0.030 0.000 0.841 27 E CB 1.478 31.163 29.700 -0.024 0.000 1.109 27 E HN 0.561 nan 8.360 nan 0.000 0.394 28 R N 1.787 122.269 120.500 -0.030 0.000 2.081 28 R HA -0.098 4.278 4.340 0.061 0.000 0.235 28 R C 1.396 177.677 176.300 -0.032 0.000 1.131 28 R CA 1.844 57.925 56.100 -0.031 0.000 0.960 28 R CB -0.225 30.062 30.300 -0.023 0.000 0.856 28 R HN 0.602 nan 8.270 nan 0.000 0.436 29 T N 1.978 116.517 114.554 -0.026 0.000 2.474 29 T HA -0.173 4.213 4.350 0.061 0.000 0.254 29 T C 1.125 175.807 174.700 -0.030 0.000 1.191 29 T CA 0.609 62.695 62.100 -0.023 0.000 1.231 29 T CB -0.558 68.300 68.868 -0.018 0.000 0.865 29 T HN 0.242 nan 8.240 nan 0.000 0.398 30 L N 3.232 124.436 121.223 -0.032 0.000 2.884 30 L HA -0.162 4.214 4.340 0.061 0.000 0.294 30 L C 1.506 178.339 176.870 -0.061 0.000 1.164 30 L CA -0.163 54.654 54.840 -0.039 0.000 0.918 30 L CB 0.202 42.237 42.059 -0.041 0.000 1.281 30 L HN 0.297 nan 8.230 nan 0.000 0.478 31 N N 4.820 123.487 118.700 -0.055 0.000 2.054 31 N HA -0.112 4.665 4.740 0.061 0.000 0.193 31 N C 0.687 176.107 175.510 -0.149 0.000 1.066 31 N CA 1.079 54.086 53.050 -0.071 0.000 0.853 31 N CB -0.090 38.378 38.487 -0.032 0.000 1.048 31 N HN 0.689 nan 8.380 nan 0.000 0.431 32 L N 0.837 121.965 121.223 -0.158 0.000 3.755 32 L HA -0.113 4.263 4.340 0.061 0.000 0.587 32 L C -2.110 174.463 176.870 -0.495 0.000 1.235 32 L CA -0.379 54.181 54.840 -0.467 0.000 0.876 32 L CB -1.332 40.309 42.059 -0.695 0.000 1.431 32 L HN 0.368 nan 8.230 nan 0.000 0.840 33 P HA -0.023 nan 4.420 nan 0.000 0.235 33 P C -0.134 177.251 177.300 0.141 0.000 1.670 33 P CA 0.772 63.877 63.100 0.008 0.000 1.017 33 P CB -0.641 31.102 31.700 0.072 0.000 1.945 34 Y N -2.580 117.710 120.300 -0.017 0.000 3.420 34 Y HA 0.288 4.873 4.550 0.058 0.000 0.232 34 Y C 0.881 176.766 175.900 -0.024 0.000 0.868 34 Y CA -0.573 57.515 58.100 -0.020 0.000 1.222 34 Y CB -1.141 37.311 38.460 -0.014 0.000 1.284 34 Y HN -0.229 nan 8.280 nan 0.000 0.693 35 M N 1.093 120.570 119.600 -0.205 0.000 2.748 35 M HA 0.014 4.531 4.480 0.061 0.000 0.241 35 M C 1.117 177.388 176.300 -0.049 0.000 1.080 35 M CA 0.939 56.149 55.300 -0.150 0.000 1.068 35 M CB -0.440 32.062 32.600 -0.163 0.000 1.536 35 M HN 0.587 nan 8.290 nan 0.000 0.540 36 E N 0.337 120.537 120.200 0.001 0.000 2.041 36 E HA -0.059 4.327 4.350 0.061 0.000 0.202 36 E C 1.545 178.165 176.600 0.032 0.000 0.945 36 E CA 0.293 56.686 56.400 -0.012 0.000 0.878 36 E CB -0.181 29.517 29.700 -0.003 0.000 0.886 36 E HN 0.389 nan 8.360 nan 0.000 0.487 37 E N 0.659 120.902 120.200 0.072 0.000 2.136 37 E HA -0.298 4.088 4.350 0.061 0.000 0.208 37 E C 2.083 178.736 176.600 0.088 0.000 1.035 37 E CA 1.960 58.401 56.400 0.069 0.000 0.838 37 E CB -0.250 29.486 29.700 0.061 0.000 0.748 37 E HN 0.111 nan 8.360 nan 0.000 0.459 38 M N 0.709 120.408 119.600 0.166 0.000 2.088 38 M HA -0.297 4.220 4.480 0.061 0.000 0.256 38 M C 2.312 178.661 176.300 0.083 0.000 1.071 38 M CA 2.187 57.581 55.300 0.156 0.000 1.097 38 M CB -0.187 32.535 32.600 0.205 0.000 1.315 38 M HN -0.038 nan 8.290 nan 0.000 0.406 39 R N -0.080 120.450 120.500 0.050 0.000 2.070 39 R HA -0.213 4.163 4.340 0.061 0.000 0.232 39 R C 2.023 178.348 176.300 0.040 0.000 1.138 39 R CA 2.123 58.236 56.100 0.023 0.000 0.936 39 R CB -0.346 29.925 30.300 -0.048 0.000 0.839 39 R HN 0.195 nan 8.270 nan 0.000 0.429 40 K N 0.795 121.210 120.400 0.024 0.000 2.097 40 K HA -0.195 4.162 4.320 0.061 0.000 0.214 40 K C 2.119 178.754 176.600 0.059 0.000 1.052 40 K CA 2.284 58.594 56.287 0.039 0.000 0.932 40 K CB -0.243 32.273 32.500 0.027 0.000 0.716 40 K HN 0.381 nan 8.250 nan 0.000 0.455 41 E N -0.152 120.081 120.200 0.055 0.000 2.072 41 E HA -0.109 4.277 4.350 0.061 0.000 0.190 41 E C 2.040 178.684 176.600 0.073 0.000 0.982 41 E CA 0.813 57.248 56.400 0.057 0.000 0.803 41 E CB -0.157 29.572 29.700 0.048 0.000 0.755 41 E HN 0.222 nan 8.360 nan 0.000 0.453 42 I N 1.525 122.140 120.570 0.075 0.000 2.179 42 I HA -0.225 3.982 4.170 0.061 0.000 0.242 42 I C 2.436 178.614 176.117 0.100 0.000 1.088 42 I CA 0.842 62.191 61.300 0.082 0.000 1.357 42 I CB -1.006 37.038 38.000 0.072 0.000 1.051 42 I HN 0.045 nan 8.210 nan 0.000 0.409 43 I N 1.400 122.039 120.570 0.116 0.000 2.099 43 I HA -0.255 3.952 4.170 0.061 0.000 0.239 43 I C 2.913 179.101 176.117 0.119 0.000 1.066 43 I CA 1.640 63.029 61.300 0.147 0.000 1.324 43 I CB -1.809 36.322 38.000 0.218 0.000 1.037 43 I HN 0.122 nan 8.210 nan 0.000 0.401 44 A N 1.124 124.004 122.820 0.101 0.000 1.881 44 A HA -0.247 4.109 4.320 0.061 0.000 0.219 44 A C 2.584 180.216 177.584 0.080 0.000 1.215 44 A CA 2.995 55.078 52.037 0.077 0.000 0.648 44 A CB -1.335 17.700 19.000 0.058 0.000 0.832 44 A HN 0.251 nan 8.150 nan 0.000 0.455 45 V N 0.420 120.394 119.914 0.101 0.000 2.220 45 V HA -0.355 3.802 4.120 0.061 0.000 0.250 45 V C 2.446 178.662 176.094 0.205 0.000 1.056 45 V CA 2.232 64.626 62.300 0.156 0.000 1.016 45 V CB -0.780 31.164 31.823 0.202 0.000 0.639 45 V HN 0.581 nan 8.190 nan 0.000 0.446 46 I N -0.409 120.270 120.570 0.181 0.000 2.181 46 I HA -0.373 3.833 4.170 0.061 0.000 0.247 46 I C 2.537 178.733 176.117 0.132 0.000 1.081 46 I CA 2.020 63.417 61.300 0.161 0.000 1.340 46 I CB -1.106 36.958 38.000 0.106 0.000 1.036 46 I HN 0.526 nan 8.210 nan 0.000 0.417 47 Q N -0.266 119.589 119.800 0.092 0.000 2.437 47 Q HA -0.199 4.178 4.340 0.061 0.000 0.210 47 Q C 2.163 178.183 176.000 0.033 0.000 0.972 47 Q CA 0.989 56.826 55.803 0.057 0.000 0.903 47 Q CB 0.164 28.930 28.738 0.047 0.000 0.967 47 Q HN 0.438 nan 8.270 nan 0.000 0.486 48 K N -0.878 119.533 120.400 0.019 0.000 2.141 48 K HA -0.063 4.294 4.320 0.061 0.000 0.202 48 K C 1.317 177.871 176.600 -0.077 0.000 1.045 48 K CA 0.500 56.742 56.287 -0.075 0.000 0.971 48 K CB 0.020 32.407 32.500 -0.189 0.000 0.795 48 K HN 0.159 nan 8.250 nan 0.000 0.459 49 Y N 0.975 121.282 120.300 0.011 0.000 2.293 49 Y HA -0.167 4.389 4.550 0.011 0.000 0.291 49 Y C 2.549 178.453 175.900 0.007 0.000 1.137 49 Y CA 1.775 59.881 58.100 0.009 0.000 1.202 49 Y CB 0.149 38.615 38.460 0.010 0.000 0.990 49 Y HN 0.334 nan 8.280 nan 0.000 0.537 50 T N -4.233 110.417 114.554 0.159 0.000 2.990 50 T HA 0.098 4.484 4.350 0.061 0.000 0.250 50 T C 0.946 175.677 174.700 0.051 0.000 1.041 50 T CA 0.063 62.217 62.100 0.090 0.000 1.010 50 T CB 0.138 69.046 68.868 0.068 0.000 1.003 50 T HN 0.096 nan 8.240 nan 0.000 0.499 51 K N 0.978 121.403 120.400 0.041 0.000 3.274 51 K HA -0.157 4.199 4.320 0.061 0.000 0.305 51 K C 0.404 177.013 176.600 0.014 0.000 1.225 51 K CA 0.854 57.153 56.287 0.019 0.000 0.904 51 K CB -2.406 30.101 32.500 0.012 0.000 1.227 51 K HN 0.622 nan 8.250 nan 0.000 0.453 52 S N 0.529 116.238 115.700 0.016 0.000 2.593 52 S HA 0.275 4.781 4.470 0.061 0.000 0.269 52 S C 1.037 175.636 174.600 -0.002 0.000 1.334 52 S CA 0.345 58.547 58.200 0.004 0.000 1.015 52 S CB 0.881 64.081 63.200 0.000 0.000 0.912 52 S HN 0.326 nan 8.310 nan 0.000 0.541 53 S N 1.120 116.814 115.700 -0.011 0.000 2.819 53 S HA 0.247 4.754 4.470 0.061 0.000 0.249 53 S C -0.541 174.041 174.600 -0.030 0.000 1.030 53 S CA -0.609 57.582 58.200 -0.015 0.000 1.052 53 S CB 0.123 63.317 63.200 -0.010 0.000 1.017 53 S HN 0.697 nan 8.310 nan 0.000 0.576 54 D N 2.018 122.396 120.400 -0.038 0.000 2.462 54 D HA 0.424 5.100 4.640 0.061 0.000 0.249 54 D C -0.913 175.339 176.300 -0.080 0.000 1.117 54 D CA -0.269 53.699 54.000 -0.054 0.000 0.900 54 D CB 0.338 41.114 40.800 -0.038 0.000 1.039 54 D HN 0.301 nan 8.370 nan 0.000 0.516 55 I N 2.919 123.408 120.570 -0.136 0.000 2.433 55 I HA 0.301 4.507 4.170 0.061 0.000 0.292 55 I C -0.280 175.620 176.117 -0.362 0.000 1.001 55 I CA -0.855 60.292 61.300 -0.255 0.000 1.119 55 I CB 2.170 39.976 38.000 -0.324 0.000 1.289 55 I HN 0.294 nan 8.210 nan 0.000 0.438 56 H N 7.119 125.898 119.070 -0.485 0.000 2.744 56 H HA 0.521 5.113 4.556 0.060 0.000 0.339 56 H C -1.794 173.327 175.328 -0.346 0.000 1.004 56 H CA -0.799 55.004 56.048 -0.408 0.000 1.257 56 H CB 1.434 31.098 29.762 -0.165 0.000 1.552 56 H HN 0.424 nan 8.280 nan 0.000 0.522 57 F N 4.270 124.304 119.950 0.139 0.000 2.499 57 F HA 0.395 4.954 4.527 0.053 0.000 0.333 57 F C -0.436 175.319 175.800 -0.074 0.000 1.138 57 F CA -1.242 56.724 58.000 -0.056 0.000 0.945 57 F CB 0.828 39.829 39.000 0.003 0.000 1.181 57 F HN 0.304 nan 8.300 nan 0.000 0.435 58 K N 0.262 120.648 120.400 -0.024 0.000 2.240 58 K HA 0.810 5.167 4.320 0.061 0.000 0.237 58 K C -0.498 176.114 176.600 0.020 0.000 1.027 58 K CA -0.965 55.322 56.287 0.000 0.000 0.937 58 K CB 0.958 33.407 32.500 -0.085 0.000 1.171 58 K HN 0.490 nan 8.250 nan 0.000 0.479 59 T N 0.657 115.218 114.554 0.012 0.000 3.823 59 T HA 0.309 4.696 4.350 0.061 0.000 0.261 59 T C -0.837 173.860 174.700 -0.006 0.000 0.983 59 T CA -0.352 61.747 62.100 -0.001 0.000 1.151 59 T CB -0.380 68.485 68.868 -0.006 0.000 1.062 59 T HN 0.467 nan 8.240 nan 0.000 0.542 67 E N 1.129 121.314 120.200 -0.024 0.000 2.529 67 E HA 0.202 4.589 4.350 0.061 0.000 0.259 67 E C -0.234 176.351 176.600 -0.025 0.000 0.966 67 E CA 0.854 57.238 56.400 -0.027 0.000 0.937 67 E CB 0.623 30.300 29.700 -0.037 0.000 0.923 67 E HN 0.447 nan 8.360 nan 0.000 0.468 68 T N 6.369 120.910 114.554 -0.022 0.000 3.008 68 T HA 0.299 4.685 4.350 0.061 0.000 0.328 68 T C -0.181 174.509 174.700 -0.017 0.000 1.020 68 T CA -0.511 61.578 62.100 -0.019 0.000 1.043 68 T CB 0.182 69.041 68.868 -0.015 0.000 1.010 68 T HN 0.439 nan 8.240 nan 0.000 0.466 69 I N 3.415 123.975 120.570 -0.017 0.000 2.347 69 I HA 0.217 4.424 4.170 0.061 0.000 0.294 69 I C 0.817 176.939 176.117 0.008 0.000 1.090 69 I CA -0.122 61.173 61.300 -0.010 0.000 1.314 69 I CB 0.429 38.417 38.000 -0.020 0.000 1.423 69 I HN 0.555 nan 8.210 nan 0.000 0.503 70 E N 5.664 125.870 120.200 0.009 0.000 2.254 70 E HA 0.652 5.038 4.350 0.061 0.000 0.261 70 E C -1.374 175.254 176.600 0.046 0.000 1.051 70 E CA -0.662 55.742 56.400 0.006 0.000 0.902 70 E CB 1.926 31.606 29.700 -0.032 0.000 1.168 70 E HN 0.282 nan 8.360 nan 0.000 0.423 71 V N 2.650 122.579 119.914 0.025 0.000 2.735 71 V HA 0.111 4.267 4.120 0.061 0.000 0.276 71 V C -1.543 174.532 176.094 -0.031 0.000 1.083 71 V CA -0.760 61.567 62.300 0.045 0.000 0.923 71 V CB 1.461 33.384 31.823 0.165 0.000 1.053 71 V HN 0.677 nan 8.190 nan 0.000 0.471 72 E N 4.777 124.924 120.200 -0.087 0.000 2.259 72 E HA 0.608 4.995 4.350 0.061 0.000 0.281 72 E C -0.609 175.963 176.600 -0.046 0.000 1.027 72 E CA -0.117 56.253 56.400 -0.049 0.000 0.838 72 E CB 1.703 31.388 29.700 -0.025 0.000 1.066 72 E HN 0.464 nan 8.360 nan 0.000 0.401 73 I N 4.101 124.654 120.570 -0.027 0.000 2.499 73 I HA 0.314 4.520 4.170 0.061 0.000 0.288 73 I C -0.799 175.311 176.117 -0.012 0.000 1.048 73 I CA -0.596 60.688 61.300 -0.027 0.000 1.062 73 I CB 1.437 39.429 38.000 -0.014 0.000 1.238 73 I HN 0.482 nan 8.210 nan 0.000 0.426 74 I N 7.259 127.821 120.570 -0.013 0.000 2.371 74 I HA 0.247 4.454 4.170 0.061 0.000 0.282 74 I C 0.132 176.246 176.117 -0.005 0.000 1.031 74 I CA -0.573 60.723 61.300 -0.007 0.000 1.180 74 I CB 0.960 38.956 38.000 -0.007 0.000 1.336 74 I HN 0.323 nan 8.210 nan 0.000 0.467 75 L N 7.123 128.347 121.223 0.002 0.000 2.482 75 L HA 0.402 4.778 4.340 0.061 0.000 0.273 75 L C -2.037 174.835 176.870 0.004 0.000 1.228 75 L CA -1.331 53.513 54.840 0.007 0.000 0.827 75 L CB -0.779 41.288 42.059 0.013 0.000 1.099 75 L HN 0.333 nan 8.230 nan 0.000 0.494 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P CA 0.000 63.102 63.100 0.003 0.000 0.800 76 P CB 0.000 31.701 31.700 0.002 0.000 0.726