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 1bdt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR 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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 K N 2.802 123.162 120.400 -0.067 0.000 2.378 2 K HA 0.558 4.878 4.320 -0.000 0.000 0.288 2 K C 0.934 177.506 176.600 -0.046 0.000 1.057 2 K CA 0.860 57.119 56.287 -0.046 0.000 0.971 2 K CB 0.631 33.110 32.500 -0.034 0.000 0.975 2 K HN 0.925 nan 8.250 nan 0.000 0.475 3 G N 2.683 111.460 108.800 -0.038 0.000 2.205 3 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.180 3 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.180 3 G C 0.721 175.602 174.900 -0.031 0.000 1.004 3 G CA 0.157 45.238 45.100 -0.031 0.000 0.670 3 G HN 0.668 nan 8.290 nan 0.000 0.496 4 M N 1.885 121.460 119.600 -0.041 0.000 2.471 4 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 4 M C 2.516 178.803 176.300 -0.021 0.000 1.065 4 M CA 3.307 58.585 55.300 -0.037 0.000 1.075 4 M CB -0.494 32.082 32.600 -0.040 0.000 1.258 4 M HN 0.553 nan 8.290 nan 0.000 0.457 5 S N 0.010 115.699 115.700 -0.019 0.000 2.512 5 S HA -0.141 4.329 4.470 -0.000 0.000 0.253 5 S C 1.679 176.274 174.600 -0.008 0.000 0.984 5 S CA 1.234 59.427 58.200 -0.013 0.000 0.962 5 S CB -0.427 62.766 63.200 -0.013 0.000 0.747 5 S HN 0.469 nan 8.310 nan 0.000 0.525 6 K N 0.972 121.367 120.400 -0.008 0.000 2.225 6 K HA 0.303 4.623 4.320 -0.000 0.000 0.204 6 K C 0.519 177.121 176.600 0.004 0.000 1.047 6 K CA 0.205 56.490 56.287 -0.003 0.000 0.970 6 K CB -0.203 32.294 32.500 -0.004 0.000 0.939 6 K HN 0.399 nan 8.250 nan 0.000 0.472 7 M N 2.846 122.448 119.600 0.004 0.000 2.248 7 M HA -0.011 4.469 4.480 -0.000 0.000 0.343 7 M C -2.063 174.252 176.300 0.024 0.000 1.243 7 M CA -0.811 54.498 55.300 0.016 0.000 1.025 7 M CB -0.282 32.328 32.600 0.016 0.000 1.759 7 M HN -0.045 nan 8.290 nan 0.000 0.452 8 P HA 0.003 nan 4.420 nan 0.000 0.266 8 P C -1.207 176.130 177.300 0.061 0.000 1.195 8 P CA -0.243 62.883 63.100 0.043 0.000 0.768 8 P CB 0.368 32.100 31.700 0.053 0.000 0.838 9 Q N 1.832 121.661 119.800 0.049 0.000 2.230 9 Q HA 0.488 4.828 4.340 -0.000 0.000 0.248 9 Q C -1.259 174.796 176.000 0.093 0.000 0.915 9 Q CA -0.578 55.259 55.803 0.057 0.000 0.900 9 Q CB 0.894 29.637 28.738 0.008 0.000 1.229 9 Q HN 0.313 nan 8.270 nan 0.000 0.439 10 F N 2.239 122.174 119.950 -0.024 0.000 2.427 10 F HA 0.288 4.815 4.527 -0.000 0.000 0.348 10 F C -0.387 175.380 175.800 -0.056 0.000 1.125 10 F CA -0.991 56.993 58.000 -0.027 0.000 0.989 10 F CB 1.439 40.430 39.000 -0.014 0.000 1.165 10 F HN 0.783 nan 8.300 nan 0.000 0.442 11 N N 6.647 124.901 118.700 -0.744 0.000 2.406 11 N HA 0.146 4.886 4.740 -0.000 0.000 0.265 11 N C -1.166 174.026 175.510 -0.529 0.000 1.203 11 N CA -0.409 52.333 53.050 -0.514 0.000 0.945 11 N CB 0.419 38.669 38.487 -0.394 0.000 1.165 11 N HN 0.498 nan 8.380 nan 0.000 0.485 12 L N 3.814 124.876 121.223 -0.269 0.000 2.343 12 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 12 L C -0.059 176.658 176.870 -0.255 0.000 1.056 12 L CA -0.256 54.438 54.840 -0.243 0.000 0.804 12 L CB 1.280 43.057 42.059 -0.470 0.000 1.203 12 L HN 0.490 nan 8.230 nan 0.000 0.440 13 R N 3.678 124.096 120.500 -0.138 0.000 2.575 13 R HA 0.290 4.630 4.340 -0.000 0.000 0.292 13 R C -1.709 174.777 176.300 0.310 0.000 1.246 13 R CA -0.584 55.529 56.100 0.021 0.000 0.973 13 R CB 1.183 31.507 30.300 0.041 0.000 1.187 13 R HN 0.432 nan 8.270 nan 0.000 0.478 14 W N 2.583 123.896 121.300 0.023 0.000 2.894 14 W HA 0.497 5.158 4.660 0.000 0.000 0.345 14 W C -1.924 174.603 176.519 0.013 0.000 1.152 14 W CA -2.318 55.040 57.345 0.021 0.000 1.089 14 W CB -0.325 29.150 29.460 0.024 0.000 1.454 14 W HN 0.255 nan 8.180 nan 0.000 0.589 15 P HA 0.286 nan 4.420 nan 0.000 0.279 15 P C 0.738 178.114 177.300 0.126 0.000 1.239 15 P CA -0.109 63.065 63.100 0.123 0.000 0.789 15 P CB 1.425 33.158 31.700 0.055 0.000 0.933 16 R N 1.218 121.771 120.500 0.088 0.000 2.133 16 R HA -0.237 4.103 4.340 -0.000 0.000 0.245 16 R C 1.912 178.254 176.300 0.069 0.000 1.137 16 R CA 2.195 58.340 56.100 0.074 0.000 0.947 16 R CB -0.321 30.008 30.300 0.048 0.000 0.865 16 R HN 0.530 nan 8.270 nan 0.000 0.437 17 E N -0.401 119.829 120.200 0.050 0.000 2.114 17 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 17 E C 1.920 178.548 176.600 0.047 0.000 1.008 17 E CA 1.557 57.978 56.400 0.036 0.000 0.810 17 E CB -0.246 29.465 29.700 0.018 0.000 0.739 17 E HN 0.164 nan 8.360 nan 0.000 0.456 18 V N 0.405 120.357 119.914 0.063 0.000 2.283 18 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 18 V C 2.290 178.484 176.094 0.166 0.000 1.039 18 V CA 1.327 63.675 62.300 0.081 0.000 1.016 18 V CB -0.550 31.294 31.823 0.036 0.000 0.650 18 V HN 0.226 nan 8.190 nan 0.000 0.449 19 L N 0.116 121.469 121.223 0.217 0.000 1.997 19 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 19 L C 2.308 179.248 176.870 0.115 0.000 1.074 19 L CA 2.380 57.337 54.840 0.194 0.000 0.763 19 L CB -0.803 41.341 42.059 0.141 0.000 0.890 19 L HN 0.399 nan 8.230 nan 0.000 0.434 20 D N -0.332 120.118 120.400 0.084 0.000 2.144 20 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 20 D C 2.241 178.574 176.300 0.054 0.000 0.984 20 D CA 0.751 54.785 54.000 0.056 0.000 0.834 20 D CB 0.004 40.829 40.800 0.042 0.000 0.955 20 D HN 0.213 nan 8.370 nan 0.000 0.465 21 L N 0.315 121.574 121.223 0.060 0.000 1.989 21 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 21 L C 2.056 178.960 176.870 0.057 0.000 1.071 21 L CA 1.088 55.957 54.840 0.049 0.000 0.749 21 L CB -0.158 41.926 42.059 0.042 0.000 0.890 21 L HN 0.016 nan 8.230 nan 0.000 0.431 22 V N -0.193 119.773 119.914 0.087 0.000 2.287 22 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 22 V C 2.623 178.756 176.094 0.065 0.000 1.053 22 V CA 2.207 64.563 62.300 0.093 0.000 1.027 22 V CB -0.868 31.045 31.823 0.150 0.000 0.646 22 V HN 0.507 nan 8.190 nan 0.000 0.447 23 R N 0.420 120.954 120.500 0.058 0.000 2.113 23 R HA -0.268 4.072 4.340 -0.000 0.000 0.244 23 R C 2.455 178.774 176.300 0.031 0.000 1.142 23 R CA 2.382 58.505 56.100 0.038 0.000 0.953 23 R CB -0.328 29.992 30.300 0.033 0.000 0.860 23 R HN 0.548 nan 8.270 nan 0.000 0.438 24 K N -0.091 120.327 120.400 0.031 0.000 2.002 24 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 24 K C 1.870 178.484 176.600 0.024 0.000 1.048 24 K CA 1.797 58.099 56.287 0.024 0.000 0.930 24 K CB -0.059 32.455 32.500 0.023 0.000 0.714 24 K HN 0.116 nan 8.250 nan 0.000 0.438 25 V N 1.631 121.562 119.914 0.028 0.000 2.469 25 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 25 V C 2.485 178.595 176.094 0.027 0.000 1.064 25 V CA 1.913 64.229 62.300 0.027 0.000 1.066 25 V CB -0.846 30.995 31.823 0.030 0.000 0.667 25 V HN 0.500 nan 8.190 nan 0.000 0.461 26 A N -0.545 122.293 122.820 0.031 0.000 1.877 26 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 26 A C 2.252 179.849 177.584 0.021 0.000 1.186 26 A CA 1.685 53.739 52.037 0.029 0.000 0.620 26 A CB -0.414 18.603 19.000 0.029 0.000 0.822 26 A HN 0.550 nan 8.150 nan 0.000 0.443 27 E N 0.076 120.287 120.200 0.018 0.000 2.023 27 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 27 E C 1.922 178.529 176.600 0.013 0.000 1.003 27 E CA 1.651 58.060 56.400 0.014 0.000 0.809 27 E CB -0.396 29.311 29.700 0.013 0.000 0.755 27 E HN 0.952 nan 8.360 nan 0.000 0.449 28 E N 0.233 120.441 120.200 0.014 0.000 2.515 28 E HA -0.113 4.237 4.350 -0.000 0.000 0.201 28 E C 0.933 177.540 176.600 0.013 0.000 1.071 28 E CA 0.761 57.168 56.400 0.012 0.000 0.880 28 E CB -0.332 29.375 29.700 0.012 0.000 0.828 28 E HN 0.249 nan 8.360 nan 0.000 0.540 29 N N -0.152 118.557 118.700 0.015 0.000 2.184 29 N HA 0.117 4.857 4.740 -0.000 0.000 0.206 29 N C 0.493 176.011 175.510 0.014 0.000 1.151 29 N CA 0.091 53.151 53.050 0.016 0.000 0.878 29 N CB 1.100 39.599 38.487 0.021 0.000 1.014 29 N HN 0.299 nan 8.380 nan 0.000 0.512 30 G N 1.727 110.534 108.800 0.012 0.000 2.168 30 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 30 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 30 G C 0.107 175.012 174.900 0.009 0.000 0.997 30 G CA 0.341 45.446 45.100 0.009 0.000 0.708 30 G HN 0.271 nan 8.290 nan 0.000 0.520 31 R N -0.096 120.411 120.500 0.013 0.000 2.758 31 R HA 0.653 4.993 4.340 -0.000 0.000 0.265 31 R C 0.685 176.992 176.300 0.012 0.000 1.016 31 R CA 0.014 56.122 56.100 0.013 0.000 1.040 31 R CB 1.254 31.568 30.300 0.023 0.000 1.152 31 R HN 0.421 nan 8.270 nan 0.000 0.503 32 S N -0.473 115.231 115.700 0.007 0.000 2.610 32 S HA 0.101 4.571 4.470 -0.000 0.000 0.273 32 S C 1.338 175.947 174.600 0.015 0.000 1.274 32 S CA -0.919 57.283 58.200 0.004 0.000 1.023 32 S CB 1.456 64.651 63.200 -0.007 0.000 0.962 32 S HN 0.335 nan 8.310 nan 0.000 0.523 33 V N 2.306 122.229 119.914 0.014 0.000 2.332 33 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 33 V C 2.675 178.786 176.094 0.028 0.000 1.055 33 V CA 2.467 64.781 62.300 0.023 0.000 1.038 33 V CB -1.621 30.208 31.823 0.011 0.000 0.651 33 V HN 1.017 nan 8.190 nan 0.000 0.450 34 N N 0.121 118.828 118.700 0.012 0.000 2.137 34 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 34 N C 1.777 177.322 175.510 0.058 0.000 1.017 34 N CA 1.881 54.942 53.050 0.019 0.000 0.859 34 N CB -0.102 38.382 38.487 -0.006 0.000 1.002 34 N HN 0.453 nan 8.380 nan 0.000 0.428 35 S N -0.755 114.969 115.700 0.039 0.000 2.446 35 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 35 S C 1.586 176.267 174.600 0.134 0.000 1.016 35 S CA 0.366 58.602 58.200 0.060 0.000 0.943 35 S CB -0.130 63.068 63.200 -0.004 0.000 0.786 35 S HN 0.363 nan 8.310 nan 0.000 0.508 36 E N 2.149 122.403 120.200 0.091 0.000 2.028 36 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 36 E C 1.779 178.438 176.600 0.098 0.000 0.988 36 E CA 1.147 57.599 56.400 0.085 0.000 0.799 36 E CB -0.411 29.327 29.700 0.063 0.000 0.755 36 E HN 0.476 nan 8.360 nan 0.000 0.447 37 I N -0.027 120.606 120.570 0.105 0.000 2.127 37 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 37 I C 2.211 178.372 176.117 0.074 0.000 1.075 37 I CA 1.597 62.960 61.300 0.105 0.000 1.334 37 I CB -0.587 37.475 38.000 0.104 0.000 1.040 37 I HN 0.224 nan 8.210 nan 0.000 0.405 38 Y N 2.041 122.340 120.300 -0.002 0.000 2.062 38 Y HA -0.382 4.168 4.550 0.000 0.000 0.276 38 Y C 2.818 178.706 175.900 -0.020 0.000 1.189 38 Y CA 1.941 60.034 58.100 -0.012 0.000 1.130 38 Y CB -0.309 38.151 38.460 -0.001 0.000 0.959 38 Y HN 0.186 nan 8.280 nan 0.000 0.499 39 Q N 0.298 120.172 119.800 0.123 0.000 2.002 39 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 39 Q C 2.396 178.346 176.000 -0.082 0.000 0.988 39 Q CA 2.193 58.020 55.803 0.040 0.000 0.843 39 Q CB -0.629 28.168 28.738 0.098 0.000 0.908 39 Q HN 0.504 nan 8.270 nan 0.000 0.420 40 R N -0.117 120.351 120.500 -0.054 0.000 2.112 40 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 40 R C 2.470 178.663 176.300 -0.179 0.000 1.137 40 R CA 1.772 57.823 56.100 -0.082 0.000 0.944 40 R CB -0.772 29.503 30.300 -0.040 0.000 0.857 40 R HN 0.093 nan 8.270 nan 0.000 0.435 41 V N 0.586 120.346 119.914 -0.257 0.000 2.287 41 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 41 V C 2.330 178.050 176.094 -0.624 0.000 1.053 41 V CA 1.736 63.750 62.300 -0.478 0.000 1.027 41 V CB -0.426 31.106 31.823 -0.486 0.000 0.646 41 V HN 0.320 nan 8.190 nan 0.000 0.447 42 M N -0.593 118.729 119.600 -0.462 0.000 2.149 42 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 42 M C 2.216 178.453 176.300 -0.105 0.000 1.064 42 M CA 1.560 56.704 55.300 -0.260 0.000 1.102 42 M CB -1.290 31.124 32.600 -0.310 0.000 1.369 42 M HN 0.366 nan 8.290 nan 0.000 0.408 43 E N 0.525 120.650 120.200 -0.125 0.000 2.031 43 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 43 E C 2.141 178.717 176.600 -0.039 0.000 0.994 43 E CA 1.811 58.178 56.400 -0.055 0.000 0.800 43 E CB -0.823 28.846 29.700 -0.051 0.000 0.752 43 E HN 0.614 nan 8.360 nan 0.000 0.447 44 S N 0.832 116.470 115.700 -0.105 0.000 2.370 44 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 44 S C 2.025 176.661 174.600 0.059 0.000 1.033 44 S CA 1.000 59.158 58.200 -0.069 0.000 1.011 44 S CB -0.602 62.505 63.200 -0.155 0.000 0.852 44 S HN 0.047 nan 8.310 nan 0.000 0.457 45 F N 2.695 122.612 119.950 -0.055 0.000 2.095 45 F HA 0.041 4.567 4.527 -0.000 0.000 0.298 45 F C 2.374 178.150 175.800 -0.040 0.000 1.104 45 F CA 0.852 58.821 58.000 -0.052 0.000 1.232 45 F CB -0.692 38.266 39.000 -0.070 0.000 0.987 45 F HN 0.157 nan 8.300 nan 0.000 0.475 46 K N 0.536 121.039 120.400 0.172 0.000 2.365 46 K HA -0.085 4.235 4.320 -0.000 0.000 0.199 46 K C 1.638 178.271 176.600 0.055 0.000 1.045 46 K CA 0.682 57.019 56.287 0.084 0.000 0.962 46 K CB -0.507 32.026 32.500 0.056 0.000 0.759 46 K HN 0.309 nan 8.250 nan 0.000 0.469 47 K N 0.736 121.169 120.400 0.056 0.000 2.504 47 K HA -0.064 4.255 4.320 -0.000 0.000 0.195 47 K C 0.627 177.247 176.600 0.035 0.000 1.036 47 K CA 0.818 57.125 56.287 0.034 0.000 0.984 47 K CB 0.203 32.715 32.500 0.021 0.000 0.788 47 K HN 0.278 nan 8.250 nan 0.000 0.488 48 E N -1.901 118.328 120.200 0.049 0.000 2.665 48 E HA 0.136 4.486 4.350 -0.000 0.000 0.225 48 E C 0.838 177.449 176.600 0.018 0.000 0.922 48 E CA 0.258 56.678 56.400 0.034 0.000 1.242 48 E CB 1.380 31.108 29.700 0.046 0.000 1.197 48 E HN 0.229 nan 8.360 nan 0.000 0.581 49 G N 1.832 110.646 108.800 0.024 0.000 3.206 49 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 49 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 49 G C 0.422 175.288 174.900 -0.057 0.000 1.350 49 G CA -0.044 45.051 45.100 -0.008 0.000 0.836 49 G HN 0.076 nan 8.290 nan 0.000 0.548 50 R N 0.000 120.453 120.500 -0.079 0.000 0.000 50 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 50 R CA 0.000 55.986 56.100 -0.191 0.000 0.000 50 R CB 0.000 30.111 30.300 -0.316 0.000 0.000 50 R HN 0.000 nan 8.270 nan 0.000 0.000