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 3dm1_1_E DATA FIRST_RESID 29 DATA SEQUENCE EFVVEKVLDR RVVNGKVEYF LKWKGFTDAD NTWEPEENLD CPELIEAFLN DATA SEQUENCE SQK 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.266 176.600 -0.557 0.000 1.382 29 E CA 0.000 56.133 56.400 -0.445 0.000 0.976 29 E CB 0.000 29.395 29.700 -0.509 0.000 0.812 30 F N 1.976 121.883 119.950 -0.071 0.000 2.492 30 F HA 0.462 4.990 4.527 0.000 0.000 0.327 30 F C 0.110 176.053 175.800 0.238 0.000 1.079 30 F CA -1.133 56.857 58.000 -0.017 0.000 0.967 30 F CB 1.297 40.080 39.000 -0.362 0.000 1.169 30 F HN -0.113 nan 8.300 nan 0.000 0.472 31 V N 3.528 123.670 119.914 0.379 0.000 2.585 31 V HA 0.070 4.190 4.120 0.001 0.000 0.296 31 V C 0.123 176.414 176.094 0.328 0.000 1.035 31 V CA -0.491 61.977 62.300 0.281 0.000 1.084 31 V CB 0.707 32.641 31.823 0.184 0.000 0.953 31 V HN 0.491 nan 8.190 nan 0.000 0.483 32 V N 4.917 124.907 119.914 0.127 0.000 2.498 32 V HA 0.158 4.278 4.120 0.001 0.000 0.279 32 V C 1.065 177.098 176.094 -0.102 0.000 1.048 32 V CA 0.053 62.274 62.300 -0.131 0.000 0.967 32 V CB 1.323 32.980 31.823 -0.277 0.000 0.988 32 V HN 1.036 nan 8.190 nan 0.000 0.473 33 E N 3.415 123.526 120.200 -0.149 0.000 2.045 33 E HA 0.106 4.456 4.350 0.001 0.000 0.190 33 E C 0.600 177.108 176.600 -0.153 0.000 0.968 33 E CA 0.627 56.966 56.400 -0.103 0.000 0.813 33 E CB 0.435 30.095 29.700 -0.067 0.000 0.780 33 E HN 0.582 nan 8.360 nan 0.000 0.455 34 K N -0.059 120.204 120.400 -0.229 0.000 2.523 34 K HA 0.302 4.623 4.320 0.001 0.000 0.257 34 K C -1.676 174.759 176.600 -0.275 0.000 0.932 34 K CA -0.603 55.559 56.287 -0.208 0.000 0.812 34 K CB 2.505 34.911 32.500 -0.156 0.000 1.326 34 K HN -0.127 nan 8.250 nan 0.000 0.433 35 V N 5.899 125.682 119.914 -0.219 0.000 2.432 35 V HA 0.148 4.268 4.120 0.001 0.000 0.271 35 V C 0.831 176.861 176.094 -0.106 0.000 1.046 35 V CA -0.025 62.158 62.300 -0.195 0.000 0.945 35 V CB 0.877 32.591 31.823 -0.182 0.000 0.992 35 V HN 0.747 nan 8.190 nan 0.000 0.471 36 L N 2.455 123.619 121.223 -0.098 0.000 2.537 36 L HA 0.459 4.800 4.340 0.001 0.000 0.224 36 L C 0.404 177.321 176.870 0.078 0.000 1.065 36 L CA 0.515 55.348 54.840 -0.012 0.000 0.860 36 L CB 0.422 42.474 42.059 -0.011 0.000 1.086 36 L HN 0.622 nan 8.230 nan 0.000 0.482 37 D N -1.059 119.404 120.400 0.104 0.000 2.710 37 D HA 0.341 4.982 4.640 0.001 0.000 0.276 37 D C -1.479 175.020 176.300 0.332 0.000 1.267 37 D CA -0.535 53.574 54.000 0.182 0.000 0.772 37 D CB 2.129 43.010 40.800 0.135 0.000 1.299 37 D HN -0.200 nan 8.370 nan 0.000 0.421 38 R N 0.681 121.450 120.500 0.448 0.000 2.604 38 R HA 0.673 5.013 4.340 0.001 0.000 0.281 38 R C -0.924 175.542 176.300 0.275 0.000 1.020 38 R CA -0.664 55.675 56.100 0.397 0.000 0.899 38 R CB 1.780 32.230 30.300 0.250 0.000 1.205 38 R HN 0.602 nan 8.270 nan 0.000 0.450 39 R N 1.137 121.672 120.500 0.058 0.000 2.836 39 R HA 0.595 4.936 4.340 0.001 0.000 0.269 39 R C -1.599 174.585 176.300 -0.194 0.000 1.010 39 R CA -0.933 55.049 56.100 -0.197 0.000 0.930 39 R CB 1.810 31.767 30.300 -0.571 0.000 1.218 39 R HN 0.202 nan 8.270 nan 0.000 0.473 40 V N 2.188 121.998 119.914 -0.174 0.000 2.334 40 V HA 0.348 4.469 4.120 0.001 0.000 0.281 40 V C 1.145 177.143 176.094 -0.159 0.000 1.016 40 V CA -0.002 62.212 62.300 -0.144 0.000 0.832 40 V CB 1.027 32.793 31.823 -0.094 0.000 0.999 40 V HN 0.876 nan 8.190 nan 0.000 0.439 41 V N 3.253 123.072 119.914 -0.158 0.000 2.825 41 V HA 0.276 4.397 4.120 0.001 0.000 0.246 41 V C 1.128 177.163 176.094 -0.099 0.000 1.068 41 V CA 1.919 64.129 62.300 -0.151 0.000 1.088 41 V CB -0.507 31.220 31.823 -0.160 0.000 0.733 41 V HN 0.892 nan 8.190 nan 0.000 0.468 42 N N -0.828 117.826 118.700 -0.076 0.000 2.679 42 N HA 0.520 5.260 4.740 0.001 0.000 0.240 42 N C 1.074 176.559 175.510 -0.042 0.000 1.537 42 N CA 0.707 53.724 53.050 -0.054 0.000 0.793 42 N CB 0.070 38.531 38.487 -0.043 0.000 1.391 42 N HN 1.841 nan 8.380 nan 0.000 0.524 43 G N -1.345 107.428 108.800 -0.045 0.000 2.220 43 G HA2 0.112 4.072 3.960 0.001 0.000 0.269 43 G HA3 0.112 4.072 3.960 0.001 0.000 0.269 43 G C 0.602 175.481 174.900 -0.036 0.000 0.977 43 G CA 1.383 46.462 45.100 -0.035 0.000 0.634 43 G HN 1.789 nan 8.290 nan 0.000 0.539 44 K N 0.923 121.296 120.400 -0.045 0.000 2.263 44 K HA 0.778 5.099 4.320 0.001 0.000 0.272 44 K C 0.381 176.934 176.600 -0.078 0.000 1.033 44 K CA 0.014 56.274 56.287 -0.044 0.000 0.884 44 K CB 1.421 33.904 32.500 -0.028 0.000 1.107 44 K HN 1.039 nan 8.250 nan 0.000 0.460 45 V N 3.243 123.103 119.914 -0.090 0.000 2.599 45 V HA 0.115 4.236 4.120 0.001 0.000 0.300 45 V C 0.400 176.338 176.094 -0.261 0.000 1.034 45 V CA 0.035 62.221 62.300 -0.189 0.000 1.115 45 V CB 0.273 31.983 31.823 -0.188 0.000 0.934 45 V HN 0.915 nan 8.190 nan 0.000 0.485 46 E N 3.399 123.412 120.200 -0.312 0.000 2.266 46 E HA 0.530 4.881 4.350 0.001 0.000 0.268 46 E C -1.716 174.804 176.600 -0.133 0.000 0.879 46 E CA -0.704 55.612 56.400 -0.141 0.000 0.762 46 E CB 2.483 32.209 29.700 0.043 0.000 1.199 46 E HN 0.637 nan 8.360 nan 0.000 0.422 47 Y N 0.766 121.299 120.300 0.389 0.000 2.429 47 Y HA 0.354 4.904 4.550 0.001 0.000 0.342 47 Y C -0.405 175.558 175.900 0.105 0.000 1.004 47 Y CA -1.041 57.223 58.100 0.273 0.000 1.075 47 Y CB 1.172 39.684 38.460 0.087 0.000 1.214 47 Y HN 0.459 nan 8.280 nan 0.000 0.455 48 F N 4.685 124.350 119.950 -0.474 0.000 2.424 48 F HA 0.541 5.068 4.527 0.000 0.000 0.356 48 F C -1.007 174.474 175.800 -0.533 0.000 1.110 48 F CA -1.161 56.245 58.000 -0.991 0.000 1.161 48 F CB 0.099 38.141 39.000 -1.597 0.000 1.115 48 F HN 0.292 nan 8.300 nan 0.000 0.507 49 L N 4.871 125.598 121.223 -0.826 0.000 2.342 49 L HA 0.486 4.826 4.340 0.001 0.000 0.271 49 L C -0.424 175.821 176.870 -1.042 0.000 1.008 49 L CA -1.214 53.094 54.840 -0.886 0.000 0.818 49 L CB 1.865 43.266 42.059 -1.097 0.000 1.296 49 L HN 0.252 nan 8.230 nan 0.000 0.427 50 K N 1.370 121.289 120.400 -0.802 0.000 2.213 50 K HA 0.395 4.715 4.320 0.001 0.000 0.270 50 K C -1.575 174.684 176.600 -0.568 0.000 1.002 50 K CA -0.509 55.434 56.287 -0.572 0.000 0.868 50 K CB 0.803 33.116 32.500 -0.311 0.000 1.093 50 K HN 0.451 nan 8.250 nan 0.000 0.454 51 W N 3.657 124.849 121.300 -0.180 0.000 2.351 51 W HA 0.373 5.033 4.660 0.001 0.000 0.311 51 W C 0.668 177.218 176.519 0.052 0.000 1.168 51 W CA -0.621 56.645 57.345 -0.133 0.000 1.200 51 W CB 0.677 29.899 29.460 -0.398 0.000 1.221 51 W HN 0.538 nan 8.180 nan 0.000 0.519 52 K N 2.281 122.858 120.400 0.295 0.000 2.416 52 K HA 0.332 4.653 4.320 0.001 0.000 0.283 52 K C 1.158 177.966 176.600 0.348 0.000 1.037 52 K CA 1.073 57.504 56.287 0.240 0.000 0.995 52 K CB 0.189 32.782 32.500 0.156 0.000 0.938 52 K HN 0.842 nan 8.250 nan 0.000 0.475 53 G N 3.056 111.993 108.800 0.229 0.000 2.176 53 G HA2 -0.254 3.707 3.960 0.001 0.000 0.253 53 G HA3 -0.254 3.707 3.960 0.001 0.000 0.253 53 G C -0.378 174.512 174.900 -0.017 0.000 0.979 53 G CA 0.166 45.337 45.100 0.118 0.000 0.641 53 G HN 0.505 nan 8.290 nan 0.000 0.530 54 F N 0.196 120.172 119.950 0.043 0.000 2.712 54 F HA 0.822 5.349 4.527 0.001 0.000 0.367 54 F C 0.914 176.720 175.800 0.011 0.000 1.132 54 F CA -0.066 57.946 58.000 0.020 0.000 1.066 54 F CB 1.269 40.280 39.000 0.019 0.000 1.416 54 F HN 0.231 nan 8.300 nan 0.000 0.515 55 T N -3.477 111.206 114.554 0.215 0.000 2.927 55 T HA 0.293 4.643 4.350 0.001 0.000 0.286 55 T C 0.291 175.039 174.700 0.081 0.000 1.040 55 T CA -0.677 61.483 62.100 0.100 0.000 1.010 55 T CB 1.318 70.218 68.868 0.054 0.000 1.177 55 T HN 0.496 nan 8.240 nan 0.000 0.546 56 D N 0.158 120.580 120.400 0.037 0.000 2.309 56 D HA -0.034 4.606 4.640 0.001 0.000 0.212 56 D C 2.049 178.372 176.300 0.039 0.000 0.968 56 D CA 1.078 55.085 54.000 0.012 0.000 0.882 56 D CB -0.082 40.730 40.800 0.020 0.000 0.918 56 D HN 0.710 nan 8.370 nan 0.000 0.503 57 A N 0.827 123.683 122.820 0.059 0.000 2.014 57 A HA -0.099 4.221 4.320 0.001 0.000 0.218 57 A C 0.932 178.561 177.584 0.075 0.000 1.163 57 A CA 0.820 52.899 52.037 0.070 0.000 0.652 57 A CB 0.231 19.269 19.000 0.062 0.000 0.808 57 A HN 0.008 nan 8.150 nan 0.000 0.449 58 D N 1.185 121.636 120.400 0.085 0.000 2.781 58 D HA 0.243 4.883 4.640 0.001 0.000 0.254 58 D C -1.017 175.333 176.300 0.085 0.000 1.213 58 D CA -0.031 54.013 54.000 0.075 0.000 0.994 58 D CB 0.053 40.942 40.800 0.147 0.000 1.019 58 D HN 0.125 nan 8.370 nan 0.000 0.514 59 N N 0.623 119.313 118.700 -0.016 0.000 2.284 59 N HA 0.451 5.191 4.740 0.001 0.000 0.300 59 N C -0.780 174.609 175.510 -0.203 0.000 1.047 59 N CA -0.345 52.517 53.050 -0.312 0.000 0.821 59 N CB 1.973 40.091 38.487 -0.615 0.000 1.337 59 N HN 0.034 nan 8.380 nan 0.000 0.482 60 T N -2.075 112.334 114.554 -0.242 0.000 2.933 60 T HA 0.448 4.799 4.350 0.001 0.000 0.305 60 T C -1.045 173.720 174.700 0.109 0.000 1.092 60 T CA -0.745 61.429 62.100 0.124 0.000 1.008 60 T CB 0.504 69.559 68.868 0.311 0.000 1.102 60 T HN 0.310 nan 8.240 nan 0.000 0.469 61 W N 2.163 123.698 121.300 0.390 0.000 2.419 61 W HA 0.445 5.105 4.660 0.001 0.000 0.312 61 W C 0.454 177.100 176.519 0.211 0.000 1.323 61 W CA -0.230 57.300 57.345 0.308 0.000 1.293 61 W CB 0.599 30.186 29.460 0.211 0.000 1.324 61 W HN 0.499 nan 8.180 nan 0.000 0.512 62 E N 5.411 125.861 120.200 0.417 0.000 2.212 62 E HA 0.345 4.696 4.350 0.001 0.000 0.268 62 E C -2.279 174.492 176.600 0.284 0.000 0.902 62 E CA -2.420 54.177 56.400 0.328 0.000 0.779 62 E CB 1.211 31.102 29.700 0.318 0.000 1.172 62 E HN 0.053 nan 8.360 nan 0.000 0.409 63 P HA -0.006 nan 4.420 nan 0.000 0.271 63 P C 0.906 178.319 177.300 0.189 0.000 1.218 63 P CA -0.036 63.152 63.100 0.146 0.000 0.780 63 P CB 1.189 32.953 31.700 0.108 0.000 0.901 64 E N 2.053 122.344 120.200 0.152 0.000 2.149 64 E HA -0.303 4.048 4.350 0.001 0.000 0.215 64 E C 1.262 177.981 176.600 0.198 0.000 1.055 64 E CA 1.901 58.445 56.400 0.240 0.000 0.870 64 E CB -0.112 29.671 29.700 0.138 0.000 0.764 64 E HN 0.406 nan 8.360 nan 0.000 0.463 65 E N 0.202 120.482 120.200 0.133 0.000 2.267 65 E HA -0.160 4.190 4.350 0.001 0.000 0.197 65 E C 1.635 178.302 176.600 0.112 0.000 0.998 65 E CA 0.670 57.134 56.400 0.105 0.000 0.830 65 E CB -0.401 29.347 29.700 0.080 0.000 0.751 65 E HN 0.281 nan 8.360 nan 0.000 0.491 66 N N -0.024 118.762 118.700 0.143 0.000 2.494 66 N HA -0.020 4.720 4.740 0.001 0.000 0.182 66 N C 0.071 175.665 175.510 0.140 0.000 1.076 66 N CA 0.347 53.486 53.050 0.149 0.000 0.908 66 N CB 0.116 38.718 38.487 0.192 0.000 0.967 66 N HN 0.048 nan 8.380 nan 0.000 0.449 67 L N -0.081 121.216 121.223 0.124 0.000 2.334 67 L HA 0.259 4.599 4.340 0.001 0.000 0.272 67 L C 1.116 178.018 176.870 0.053 0.000 1.020 67 L CA -0.384 54.502 54.840 0.077 0.000 0.812 67 L CB 1.292 43.374 42.059 0.039 0.000 1.264 67 L HN -0.191 nan 8.230 nan 0.000 0.439 68 D N -0.246 120.171 120.400 0.028 0.000 2.194 68 D HA -0.025 4.615 4.640 0.001 0.000 0.204 68 D C 0.393 176.699 176.300 0.010 0.000 0.964 68 D CA 1.191 55.203 54.000 0.020 0.000 0.846 68 D CB 0.169 40.976 40.800 0.011 0.000 0.962 68 D HN 0.441 nan 8.370 nan 0.000 0.490 69 C N 1.197 120.491 119.300 -0.010 0.000 2.955 69 C HA 0.228 4.688 4.460 0.001 0.000 0.229 69 C C -1.414 173.554 174.990 -0.037 0.000 1.842 69 C CA -0.966 58.040 59.018 -0.019 0.000 1.539 69 C CB 0.686 28.405 27.740 -0.035 0.000 2.869 69 C HN 0.219 nan 8.230 nan 0.000 0.503 70 P HA -0.089 nan 4.420 nan 0.000 0.221 70 P C 1.052 178.370 177.300 0.030 0.000 1.150 70 P CA 1.514 64.606 63.100 -0.015 0.000 0.800 70 P CB 0.377 32.166 31.700 0.147 0.000 0.787 71 E N 0.168 120.397 120.200 0.048 0.000 2.171 71 E HA -0.145 4.205 4.350 0.001 0.000 0.197 71 E C 2.102 178.728 176.600 0.044 0.000 0.997 71 E CA 0.961 57.394 56.400 0.054 0.000 0.810 71 E CB -0.975 28.752 29.700 0.043 0.000 0.738 71 E HN 0.278 nan 8.360 nan 0.000 0.467 72 L N 0.058 121.291 121.223 0.017 0.000 2.156 72 L HA -0.077 4.264 4.340 0.001 0.000 0.208 72 L C 2.165 179.057 176.870 0.036 0.000 1.095 72 L CA 0.648 55.499 54.840 0.017 0.000 0.770 72 L CB -0.301 41.749 42.059 -0.015 0.000 0.914 72 L HN 0.180 nan 8.230 nan 0.000 0.439 73 I N -0.650 119.911 120.570 -0.015 0.000 2.163 73 I HA -0.223 3.948 4.170 0.001 0.000 0.240 73 I C 2.583 178.772 176.117 0.119 0.000 1.081 73 I CA 0.960 62.256 61.300 -0.006 0.000 1.353 73 I CB -0.378 37.444 38.000 -0.297 0.000 1.054 73 I HN 0.190 nan 8.210 nan 0.000 0.407 74 E N 1.203 121.481 120.200 0.129 0.000 2.070 74 E HA -0.263 4.087 4.350 0.001 0.000 0.197 74 E C 2.312 178.972 176.600 0.100 0.000 1.004 74 E CA 1.726 58.210 56.400 0.139 0.000 0.805 74 E CB -0.479 29.300 29.700 0.132 0.000 0.744 74 E HN 0.531 nan 8.360 nan 0.000 0.451 75 A N 0.655 123.535 122.820 0.100 0.000 1.902 75 A HA -0.187 4.133 4.320 0.001 0.000 0.217 75 A C 2.127 179.779 177.584 0.113 0.000 1.181 75 A CA 1.494 53.586 52.037 0.091 0.000 0.623 75 A CB -0.794 18.258 19.000 0.086 0.000 0.818 75 A HN 0.296 nan 8.150 nan 0.000 0.443 76 F N 0.829 120.784 119.950 0.008 0.000 2.113 76 F HA -0.096 4.431 4.527 0.000 0.000 0.297 76 F C 1.903 177.713 175.800 0.016 0.000 1.103 76 F CA 1.514 59.516 58.000 0.005 0.000 1.248 76 F CB -0.482 38.513 39.000 -0.009 0.000 0.999 76 F HN 0.140 nan 8.300 nan 0.000 0.475 77 L N 0.375 121.507 121.223 -0.152 0.000 2.043 77 L HA -0.316 4.025 4.340 0.001 0.000 0.212 77 L C 2.035 178.808 176.870 -0.162 0.000 1.075 77 L CA 1.652 56.377 54.840 -0.192 0.000 0.752 77 L CB -1.124 40.935 42.059 -0.001 0.000 0.891 77 L HN 0.176 nan 8.230 nan 0.000 0.432 78 N N -0.683 117.969 118.700 -0.079 0.000 2.453 78 N HA -0.139 4.601 4.740 0.001 0.000 0.183 78 N C 1.986 177.449 175.510 -0.078 0.000 1.041 78 N CA 0.990 54.008 53.050 -0.053 0.000 0.900 78 N CB -0.170 38.310 38.487 -0.012 0.000 0.961 78 N HN 0.171 nan 8.380 nan 0.000 0.443 79 S N 0.281 115.902 115.700 -0.132 0.000 2.423 79 S HA -0.019 4.451 4.470 0.001 0.000 0.231 79 S C 0.853 175.356 174.600 -0.162 0.000 1.014 79 S CA 0.985 59.098 58.200 -0.145 0.000 0.965 79 S CB 0.112 63.171 63.200 -0.236 0.000 0.785 79 S HN 0.381 nan 8.310 nan 0.000 0.495 80 Q N 0.622 120.301 119.800 -0.201 0.000 2.217 80 Q HA 0.289 4.629 4.340 0.001 0.000 0.340 80 Q C -0.562 175.374 176.000 -0.107 0.000 0.893 80 Q CA -0.339 55.361 55.803 -0.172 0.000 1.142 80 Q CB 0.744 29.322 28.738 -0.267 0.000 1.288 80 Q HN 0.507 nan 8.270 nan 0.000 0.426 81 K N 0.000 120.354 120.400 -0.077 0.000 0.000 81 K HA 0.000 4.320 4.320 0.001 0.000 0.000 81 K CA 0.000 56.258 56.287 -0.048 0.000 0.000 81 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 81 K HN 0.000 nan 8.250 nan 0.000 0.000