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 1iyj_1_A DATA FIRST_RESID 6 DATA SEQUENCE QPVDLGLLEE DDEFEEFPXX XXXXXXXXXX XHVWEDNWDD DNVEDDFSNQ DATA SEQUENCE LRAELEKH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 6 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 6 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 7 P HA 0.890 nan 4.420 nan 0.000 0.290 7 P C -0.514 176.781 177.300 -0.007 0.000 1.302 7 P CA -0.239 62.857 63.100 -0.006 0.000 0.893 7 P CB 1.765 33.461 31.700 -0.006 0.000 1.272 8 V N 2.844 122.753 119.914 -0.008 0.000 2.450 8 V HA -0.021 4.099 4.120 -0.000 0.000 0.264 8 V C 0.864 176.952 176.094 -0.011 0.000 0.996 8 V CA 0.175 62.469 62.300 -0.010 0.000 1.138 8 V CB -0.120 31.697 31.823 -0.011 0.000 1.051 8 V HN 0.803 nan 8.190 nan 0.000 0.470 9 D N 5.489 125.883 120.400 -0.011 0.000 2.449 9 D HA -0.070 4.570 4.640 -0.000 0.000 0.278 9 D C 1.221 177.513 176.300 -0.014 0.000 1.417 9 D CA 0.060 54.053 54.000 -0.012 0.000 1.192 9 D CB 0.471 41.265 40.800 -0.011 0.000 1.129 9 D HN 0.562 nan 8.370 nan 0.000 0.539 10 L N 2.911 124.126 121.223 -0.015 0.000 2.556 10 L HA -0.148 4.192 4.340 -0.000 0.000 0.230 10 L C 2.211 179.068 176.870 -0.021 0.000 1.163 10 L CA 1.060 55.889 54.840 -0.018 0.000 0.819 10 L CB -0.397 41.652 42.059 -0.017 0.000 0.939 10 L HN 0.425 nan 8.230 nan 0.000 0.452 11 G N -0.184 108.604 108.800 -0.020 0.000 2.437 11 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.212 11 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.212 11 G C 1.356 176.242 174.900 -0.024 0.000 1.174 11 G CA -0.147 44.940 45.100 -0.022 0.000 0.811 11 G HN 0.266 nan 8.290 nan 0.000 0.537 12 L N 0.838 122.050 121.223 -0.020 0.000 2.627 12 L HA 0.315 4.655 4.340 -0.000 0.000 0.232 12 L C 0.301 177.159 176.870 -0.020 0.000 1.150 12 L CA -0.521 54.308 54.840 -0.019 0.000 0.917 12 L CB 0.056 42.106 42.059 -0.015 0.000 1.104 12 L HN 0.114 nan 8.230 nan 0.000 0.445 13 L N 0.706 121.916 121.223 -0.022 0.000 2.313 13 L HA 0.179 4.519 4.340 -0.000 0.000 0.282 13 L C 0.554 177.408 176.870 -0.027 0.000 1.092 13 L CA 0.212 55.039 54.840 -0.023 0.000 0.831 13 L CB 0.446 42.492 42.059 -0.022 0.000 1.159 13 L HN -0.025 nan 8.230 nan 0.000 0.442 14 E N 4.882 125.067 120.200 -0.025 0.000 2.159 14 E HA 0.044 4.394 4.350 -0.000 0.000 0.272 14 E C -0.470 176.111 176.600 -0.031 0.000 1.138 14 E CA 0.120 56.503 56.400 -0.028 0.000 0.915 14 E CB 0.345 30.032 29.700 -0.022 0.000 1.028 14 E HN 0.659 nan 8.360 nan 0.000 0.423 15 E N 1.966 122.142 120.200 -0.039 0.000 2.374 15 E HA -0.051 4.299 4.350 -0.000 0.000 0.260 15 E C 0.559 177.138 176.600 -0.034 0.000 1.101 15 E CA -0.166 56.211 56.400 -0.039 0.000 0.907 15 E CB 0.679 30.350 29.700 -0.048 0.000 1.014 15 E HN 0.461 nan 8.360 nan 0.000 0.427 16 D N 0.988 121.371 120.400 -0.029 0.000 2.311 16 D HA -0.176 4.464 4.640 -0.000 0.000 0.212 16 D C 0.838 177.130 176.300 -0.012 0.000 0.972 16 D CA 1.396 55.383 54.000 -0.021 0.000 0.887 16 D CB 0.231 41.018 40.800 -0.021 0.000 0.915 16 D HN 0.447 nan 8.370 nan 0.000 0.497 17 D N -0.799 119.586 120.400 -0.025 0.000 2.469 17 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 17 D C -0.141 176.117 176.300 -0.070 0.000 1.135 17 D CA -0.106 53.881 54.000 -0.022 0.000 0.834 17 D CB -0.690 40.093 40.800 -0.028 0.000 1.009 17 D HN 0.276 nan 8.370 nan 0.000 0.507 18 E N 1.933 122.077 120.200 -0.093 0.000 2.053 18 E HA 0.078 4.428 4.350 -0.000 0.000 0.297 18 E C 0.180 176.727 176.600 -0.088 0.000 1.173 18 E CA -0.430 55.868 56.400 -0.171 0.000 1.219 18 E CB -0.689 28.939 29.700 -0.119 0.000 1.103 18 E HN 0.305 nan 8.360 nan 0.000 0.476 19 F N 0.193 120.118 119.950 -0.042 0.000 2.657 19 F HA -0.014 4.513 4.527 -0.000 0.000 0.347 19 F C 0.453 176.217 175.800 -0.061 0.000 1.180 19 F CA -0.647 57.324 58.000 -0.049 0.000 1.383 19 F CB 0.409 39.376 39.000 -0.055 0.000 1.077 19 F HN 0.001 nan 8.300 nan 0.000 0.622 20 E N 1.985 122.380 120.200 0.324 0.000 2.055 20 E HA 0.064 4.414 4.350 -0.000 0.000 0.274 20 E C 0.814 177.423 176.600 0.015 0.000 0.949 20 E CA -0.288 56.211 56.400 0.166 0.000 0.775 20 E CB 1.362 31.113 29.700 0.084 0.000 1.097 20 E HN 0.794 nan 8.360 nan 0.000 0.404 21 E N 3.299 123.458 120.200 -0.068 0.000 2.045 21 E HA -0.213 4.137 4.350 -0.000 0.000 0.212 21 E C -0.250 176.036 176.600 -0.523 0.000 1.039 21 E CA 1.804 57.871 56.400 -0.555 0.000 0.860 21 E CB 0.015 29.155 29.700 -0.934 0.000 0.776 21 E HN 0.383 nan 8.360 nan 0.000 0.467 22 F N -0.556 119.386 119.950 -0.013 0.000 2.671 22 F HA 0.544 5.071 4.527 -0.000 0.000 0.332 22 F C -2.042 173.754 175.800 -0.006 0.000 1.189 22 F CA -3.157 54.829 58.000 -0.024 0.000 0.988 22 F CB -0.522 38.463 39.000 -0.026 0.000 1.258 22 F HN -0.169 nan 8.300 nan 0.000 0.471 38 V N 5.885 125.833 119.914 0.057 0.000 4.766 38 V HA -0.274 3.846 4.120 -0.000 0.000 0.260 38 V C 0.262 176.582 176.094 0.377 0.000 0.542 38 V CA 2.814 65.190 62.300 0.127 0.000 0.766 38 V CB -1.439 30.338 31.823 -0.077 0.000 0.697 38 V HN 0.910 nan 8.190 nan 0.000 1.171 39 W N -0.410 120.965 121.300 0.125 0.000 4.216 39 W HA 0.148 4.808 4.660 -0.000 0.000 0.150 39 W C 0.382 176.873 176.519 -0.047 0.000 0.816 39 W CA 0.437 57.814 57.345 0.053 0.000 1.544 39 W CB 0.110 29.596 29.460 0.044 0.000 0.507 39 W HN 0.432 nan 8.180 nan 0.000 0.999 40 E N 2.647 122.780 120.200 -0.111 0.000 7.068 40 E HA -0.166 4.184 4.350 -0.000 0.000 0.216 40 E C 0.407 176.694 176.600 -0.521 0.000 1.080 40 E CA 0.688 56.810 56.400 -0.462 0.000 1.549 40 E CB -0.454 28.746 29.700 -0.834 0.000 0.929 40 E HN 0.291 nan 8.360 nan 0.000 0.281 41 D N 2.176 122.391 120.400 -0.309 0.000 1.861 41 D HA -0.237 4.403 4.640 -0.000 0.000 0.502 41 D C 0.801 176.944 176.300 -0.261 0.000 1.425 41 D CA 2.124 55.989 54.000 -0.225 0.000 1.413 41 D CB -0.346 40.373 40.800 -0.135 0.000 2.158 41 D HN 0.745 nan 8.370 nan 0.000 0.664 42 N N 0.657 119.255 118.700 -0.171 0.000 2.530 42 N HA -0.095 4.645 4.740 -0.000 0.000 0.273 42 N C 0.693 176.143 175.510 -0.099 0.000 1.173 42 N CA -0.347 52.647 53.050 -0.094 0.000 0.967 42 N CB 1.185 39.647 38.487 -0.041 0.000 1.109 42 N HN 0.459 nan 8.380 nan 0.000 0.453 43 W N 1.982 123.187 121.300 -0.158 0.000 2.443 43 W HA -0.033 4.627 4.660 0.000 0.000 0.296 43 W C 0.421 176.880 176.519 -0.101 0.000 1.202 43 W CA 1.061 58.318 57.345 -0.146 0.000 1.312 43 W CB -0.310 29.078 29.460 -0.121 0.000 1.120 43 W HN 0.669 nan 8.180 nan 0.000 0.536 44 D N 1.726 122.265 120.400 0.232 0.000 2.636 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.256 44 D C -0.291 176.049 176.300 0.066 0.000 1.280 44 D CA 0.199 54.271 54.000 0.120 0.000 0.910 44 D CB -1.161 39.672 40.800 0.055 0.000 1.045 44 D HN 0.123 nan 8.370 nan 0.000 0.472 45 D N -0.103 120.329 120.400 0.053 0.000 2.210 45 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 45 D C -0.390 175.912 176.300 0.003 0.000 1.078 45 D CA -0.622 53.371 54.000 -0.012 0.000 0.875 45 D CB 1.379 42.125 40.800 -0.090 0.000 1.175 45 D HN -0.200 nan 8.370 nan 0.000 0.440 46 D N 1.397 121.794 120.400 -0.006 0.000 2.895 46 D HA 0.131 4.771 4.640 -0.000 0.000 0.350 46 D C 0.267 176.563 176.300 -0.007 0.000 1.389 46 D CA -0.526 53.476 54.000 0.003 0.000 0.812 46 D CB 0.025 40.832 40.800 0.010 0.000 1.164 46 D HN 0.236 nan 8.370 nan 0.000 0.455 47 N N 0.288 118.974 118.700 -0.024 0.000 2.256 47 N HA 0.073 4.813 4.740 -0.000 0.000 0.252 47 N C 1.035 176.541 175.510 -0.006 0.000 1.274 47 N CA 0.407 53.443 53.050 -0.024 0.000 0.872 47 N CB 0.623 39.082 38.487 -0.047 0.000 0.982 47 N HN 0.051 nan 8.380 nan 0.000 0.445 48 V N -3.488 116.426 119.914 -0.001 0.000 3.426 48 V HA 0.424 4.544 4.120 -0.000 0.000 0.461 48 V C -1.231 174.874 176.094 0.018 0.000 1.576 48 V CA -0.487 61.819 62.300 0.010 0.000 1.732 48 V CB -0.102 31.726 31.823 0.008 0.000 1.199 48 V HN 0.674 nan 8.190 nan 0.000 0.603 49 E N -1.818 118.397 120.200 0.026 0.000 2.432 49 E HA 0.627 4.977 4.350 -0.000 0.000 0.279 49 E C -0.607 176.038 176.600 0.075 0.000 1.099 49 E CA -0.264 56.160 56.400 0.041 0.000 0.859 49 E CB 0.056 29.773 29.700 0.030 0.000 1.402 49 E HN 0.146 nan 8.360 nan 0.000 0.451 50 D N -0.580 119.866 120.400 0.076 0.000 4.556 50 D HA -0.155 4.485 4.640 -0.000 0.000 0.303 50 D C -0.137 176.240 176.300 0.129 0.000 2.368 50 D CA 1.143 55.205 54.000 0.103 0.000 1.145 50 D CB -0.195 40.686 40.800 0.134 0.000 1.097 50 D HN 0.615 nan 8.370 nan 0.000 1.280 51 D N -0.684 119.776 120.400 0.099 0.000 2.424 51 D HA -0.166 4.474 4.640 -0.000 0.000 0.221 51 D C 1.271 177.406 176.300 -0.275 0.000 0.978 51 D CA 1.024 54.967 54.000 -0.094 0.000 0.971 51 D CB -0.317 40.348 40.800 -0.225 0.000 0.869 51 D HN 0.297 nan 8.370 nan 0.000 0.506 52 F N -1.046 118.884 119.950 -0.033 0.000 2.784 52 F HA 0.158 4.685 4.527 -0.000 0.000 0.323 52 F C 2.106 177.885 175.800 -0.034 0.000 1.085 52 F CA -0.329 57.643 58.000 -0.046 0.000 1.196 52 F CB -0.116 38.839 39.000 -0.075 0.000 1.053 52 F HN -0.240 nan 8.300 nan 0.000 0.578 53 S N 1.356 117.150 115.700 0.157 0.000 2.523 53 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 53 S C 1.754 176.388 174.600 0.057 0.000 1.062 53 S CA 1.989 60.240 58.200 0.086 0.000 1.207 53 S CB -0.428 62.809 63.200 0.060 0.000 1.151 53 S HN 0.370 nan 8.310 nan 0.000 0.408 54 N N 0.719 119.440 118.700 0.034 0.000 2.297 54 N HA 0.098 4.838 4.740 -0.000 0.000 0.204 54 N C -0.471 175.045 175.510 0.010 0.000 1.036 54 N CA 0.434 53.497 53.050 0.021 0.000 0.991 54 N CB -0.445 38.050 38.487 0.013 0.000 1.198 54 N HN 0.442 nan 8.380 nan 0.000 0.515 55 Q N 0.292 120.088 119.800 -0.008 0.000 1.943 55 Q HA -0.031 4.309 4.340 -0.000 0.000 0.267 55 Q C -0.985 175.005 176.000 -0.016 0.000 0.686 55 Q CA -0.165 55.626 55.803 -0.020 0.000 0.428 55 Q CB -0.967 27.762 28.738 -0.015 0.000 0.511 55 Q HN 0.516 nan 8.270 nan 0.000 0.320 56 L N 2.788 123.998 121.223 -0.022 0.000 2.615 56 L HA -0.054 4.286 4.340 -0.000 0.000 0.284 56 L C 1.174 178.034 176.870 -0.017 0.000 1.237 56 L CA 1.596 56.425 54.840 -0.019 0.000 0.905 56 L CB 0.176 42.222 42.059 -0.023 0.000 1.149 56 L HN 0.950 nan 8.230 nan 0.000 0.499 57 R N 1.917 122.407 120.500 -0.016 0.000 1.547 57 R HA -0.200 4.140 4.340 -0.000 0.000 0.110 57 R C 1.445 177.735 176.300 -0.017 0.000 0.906 57 R CA 1.078 57.168 56.100 -0.018 0.000 1.919 57 R CB -2.026 28.266 30.300 -0.014 0.000 0.568 57 R HN 0.846 nan 8.270 nan 0.000 0.690 58 A N 1.167 123.982 122.820 -0.009 0.000 1.972 58 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 58 A C 1.703 179.284 177.584 -0.006 0.000 1.169 58 A CA 1.682 53.718 52.037 -0.002 0.000 0.635 58 A CB -0.416 18.590 19.000 0.010 0.000 0.810 58 A HN 0.521 nan 8.150 nan 0.000 0.446 59 E N -0.061 120.136 120.200 -0.005 0.000 2.013 59 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 59 E C 2.056 178.647 176.600 -0.015 0.000 1.018 59 E CA 1.244 57.643 56.400 -0.001 0.000 0.834 59 E CB -0.811 28.889 29.700 0.000 0.000 0.770 59 E HN 0.614 nan 8.360 nan 0.000 0.459 60 L N 1.359 122.564 121.223 -0.030 0.000 2.054 60 L HA -0.301 4.039 4.340 -0.000 0.000 0.220 60 L C 2.493 179.285 176.870 -0.130 0.000 1.081 60 L CA 1.668 56.467 54.840 -0.068 0.000 0.780 60 L CB -0.235 41.787 42.059 -0.062 0.000 0.893 60 L HN 0.161 nan 8.230 nan 0.000 0.438 61 E N 0.243 120.387 120.200 -0.092 0.000 2.058 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 61 E C 1.586 178.135 176.600 -0.086 0.000 0.997 61 E CA 1.376 57.715 56.400 -0.102 0.000 0.801 61 E CB -0.245 29.427 29.700 -0.046 0.000 0.746 61 E HN 0.528 nan 8.360 nan 0.000 0.450 62 K N 1.047 121.432 120.400 -0.024 0.000 2.968 62 K HA 0.009 4.329 4.320 -0.000 0.000 0.249 62 K C -0.085 176.566 176.600 0.086 0.000 1.062 62 K CA -0.141 56.164 56.287 0.030 0.000 1.215 62 K CB -0.249 32.271 32.500 0.033 0.000 1.097 62 K HN 0.170 nan 8.250 nan 0.000 0.462 63 H N 0.000 119.074 119.070 0.007 0.000 2.539 63 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 63 H CA 0.000 56.051 56.048 0.005 0.000 1.023 63 H CB 0.000 29.765 29.762 0.005 0.000 1.292 63 H HN 0.000 nan 8.280 nan 0.000 0.496