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 2ds5_1_A DATA FIRST_RESID 9 DATA SEQUENCE GKLLYCSFCG KSQHEVRKLI AGPSVYICDE CVDLCNDIIR EEI 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 9 G C 0.000 174.907 174.900 0.012 0.000 0.946 9 G CA 0.000 45.108 45.100 0.013 0.000 0.502 10 K N 0.370 120.770 120.400 -0.000 0.000 2.546 10 K HA 0.682 5.014 4.320 0.020 0.000 0.264 10 K C -0.949 175.615 176.600 -0.060 0.000 0.937 10 K CA -0.756 55.526 56.287 -0.008 0.000 0.833 10 K CB 1.297 33.796 32.500 -0.001 0.000 1.378 10 K HN 0.366 nan 8.250 nan 0.000 0.432 11 L N 3.985 125.167 121.223 -0.068 0.000 2.360 11 L HA 0.451 4.803 4.340 0.020 0.000 0.276 11 L C -0.003 176.622 176.870 -0.408 0.000 1.121 11 L CA -0.403 54.294 54.840 -0.239 0.000 0.845 11 L CB 0.338 42.280 42.059 -0.194 0.000 1.143 11 L HN 0.490 nan 8.230 nan 0.000 0.452 12 L N 4.068 124.926 121.223 -0.608 0.000 2.334 12 L HA 0.522 4.874 4.340 0.020 0.000 0.276 12 L C -1.013 175.393 176.870 -0.772 0.000 1.014 12 L CA -0.717 53.746 54.840 -0.628 0.000 0.815 12 L CB 1.565 43.185 42.059 -0.731 0.000 1.268 12 L HN 0.368 nan 8.230 nan 0.000 0.428 13 Y N 0.294 120.431 120.300 -0.271 0.000 2.485 13 Y HA 0.331 4.894 4.550 0.021 0.000 0.345 13 Y C 0.201 176.082 175.900 -0.032 0.000 0.998 13 Y CA -0.718 57.310 58.100 -0.120 0.000 1.059 13 Y CB 1.649 40.086 38.460 -0.038 0.000 1.234 13 Y HN 0.525 nan 8.280 nan 0.000 0.461 14 C N 1.734 121.149 119.300 0.192 0.000 2.648 14 C HA 0.110 4.582 4.460 0.020 0.000 0.419 14 C C 1.472 176.617 174.990 0.259 0.000 1.352 14 C CA 0.260 59.423 59.018 0.241 0.000 1.816 14 C CB -0.656 27.207 27.740 0.205 0.000 2.598 14 C HN 0.994 nan 8.230 nan 0.000 0.598 15 S N 3.767 119.635 115.700 0.280 0.000 2.474 15 S HA -0.030 4.452 4.470 0.020 0.000 0.235 15 S C 1.014 175.563 174.600 -0.086 0.000 0.997 15 S CA 1.305 59.549 58.200 0.073 0.000 0.949 15 S CB -0.180 62.998 63.200 -0.036 0.000 0.766 15 S HN 0.871 nan 8.310 nan 0.000 0.517 16 F N 0.677 120.668 119.950 0.068 0.000 2.274 16 F HA 0.080 4.610 4.527 0.004 0.000 0.288 16 F C 2.523 178.347 175.800 0.039 0.000 1.069 16 F CA 0.429 58.456 58.000 0.045 0.000 1.343 16 F CB -0.567 38.457 39.000 0.039 0.000 1.089 16 F HN 0.374 nan 8.300 nan 0.000 0.517 17 C N -1.626 117.819 119.300 0.242 0.000 3.065 17 C HA 0.711 5.184 4.460 0.020 0.000 0.285 17 C C 1.950 177.005 174.990 0.108 0.000 1.257 17 C CA 0.026 59.130 59.018 0.144 0.000 1.691 17 C CB 0.126 27.940 27.740 0.123 0.000 2.089 17 C HN 0.756 nan 8.230 nan 0.000 0.630 18 G N 1.199 110.076 108.800 0.128 0.000 2.176 18 G HA2 -0.207 3.765 3.960 0.020 0.000 0.253 18 G HA3 -0.207 3.765 3.960 0.020 0.000 0.253 18 G C -0.027 175.002 174.900 0.215 0.000 0.979 18 G CA 0.303 45.473 45.100 0.117 0.000 0.641 18 G HN 0.704 nan 8.290 nan 0.000 0.530 19 K N 1.317 121.825 120.400 0.181 0.000 2.295 19 K HA 0.479 4.811 4.320 0.020 0.000 0.270 19 K C 1.165 177.853 176.600 0.147 0.000 1.011 19 K CA 0.400 56.786 56.287 0.166 0.000 0.953 19 K CB 0.926 33.480 32.500 0.090 0.000 0.956 19 K HN 0.468 nan 8.250 nan 0.000 0.477 20 S N 0.880 116.610 115.700 0.051 0.000 2.655 20 S HA -0.027 4.455 4.470 0.020 0.000 0.265 20 S C 1.186 175.643 174.600 -0.239 0.000 1.240 20 S CA -0.598 57.438 58.200 -0.273 0.000 0.986 20 S CB 1.214 64.185 63.200 -0.381 0.000 0.985 20 S HN 0.728 nan 8.310 nan 0.000 0.562 21 Q N 0.384 119.937 119.800 -0.411 0.000 2.364 21 Q HA -0.184 4.168 4.340 0.020 0.000 0.209 21 Q C 0.735 176.524 176.000 -0.351 0.000 0.977 21 Q CA 1.526 57.098 55.803 -0.386 0.000 0.885 21 Q CB -0.688 27.755 28.738 -0.492 0.000 0.941 21 Q HN 0.882 nan 8.270 nan 0.000 0.464 22 H N 0.488 119.488 119.070 -0.117 0.000 2.539 22 H HA 0.218 4.784 4.556 0.016 0.000 0.267 22 H C 0.604 175.906 175.328 -0.044 0.000 0.982 22 H CA 0.552 56.556 56.048 -0.074 0.000 1.146 22 H CB 0.576 30.293 29.762 -0.076 0.000 1.382 22 H HN 0.538 nan 8.280 nan 0.000 0.577 23 E N 0.595 120.818 120.200 0.038 0.000 2.473 23 E HA 0.090 4.452 4.350 0.020 0.000 0.204 23 E C 0.424 177.034 176.600 0.016 0.000 0.994 23 E CA -0.021 56.400 56.400 0.036 0.000 0.945 23 E CB 1.251 30.977 29.700 0.044 0.000 0.990 23 E HN 0.120 nan 8.360 nan 0.000 0.493 24 V N -2.253 117.657 119.914 -0.007 0.000 3.046 24 V HA 0.376 4.508 4.120 0.020 0.000 0.316 24 V C 0.789 176.874 176.094 -0.015 0.000 1.104 24 V CA -0.947 61.349 62.300 -0.008 0.000 1.006 24 V CB 2.028 33.845 31.823 -0.010 0.000 1.058 24 V HN -0.094 nan 8.190 nan 0.000 0.440 25 R N 0.340 120.834 120.500 -0.009 0.000 2.090 25 R HA 0.202 4.555 4.340 0.020 0.000 0.228 25 R C 0.546 176.836 176.300 -0.016 0.000 1.110 25 R CA 1.099 57.193 56.100 -0.009 0.000 0.973 25 R CB 0.076 30.373 30.300 -0.005 0.000 0.869 25 R HN 0.744 nan 8.270 nan 0.000 0.440 26 K N 0.304 120.694 120.400 -0.017 0.000 2.543 26 K HA 0.258 4.590 4.320 0.020 0.000 0.255 26 K C -2.096 174.498 176.600 -0.009 0.000 0.934 26 K CA -0.660 55.617 56.287 -0.016 0.000 0.810 26 K CB 1.667 34.164 32.500 -0.006 0.000 1.315 26 K HN -0.143 nan 8.250 nan 0.000 0.433 27 L N 6.084 127.302 121.223 -0.010 0.000 2.345 27 L HA 0.510 4.862 4.340 0.020 0.000 0.274 27 L C -1.216 175.709 176.870 0.092 0.000 0.999 27 L CA -0.322 54.532 54.840 0.023 0.000 0.849 27 L CB 1.044 43.068 42.059 -0.059 0.000 1.220 27 L HN 0.588 nan 8.230 nan 0.000 0.422 28 I N 4.494 125.131 120.570 0.112 0.000 2.441 28 I HA 0.458 4.640 4.170 0.020 0.000 0.287 28 I C 0.547 176.766 176.117 0.171 0.000 1.049 28 I CA -0.220 61.146 61.300 0.110 0.000 1.381 28 I CB 1.358 39.391 38.000 0.056 0.000 1.409 28 I HN 0.729 nan 8.210 nan 0.000 0.523 29 A N 5.212 128.107 122.820 0.125 0.000 2.290 29 A HA 0.751 5.083 4.320 0.020 0.000 0.310 29 A C 0.285 177.798 177.584 -0.118 0.000 1.202 29 A CA -0.299 51.716 52.037 -0.036 0.000 0.837 29 A CB 0.837 19.848 19.000 0.020 0.000 1.139 29 A HN 0.832 nan 8.150 nan 0.000 0.509 30 G N 1.169 109.836 108.800 -0.221 0.000 2.642 30 G HA2 0.528 4.500 3.960 0.020 0.000 0.291 30 G HA3 0.528 4.500 3.960 0.020 0.000 0.291 30 G C -1.613 173.182 174.900 -0.175 0.000 1.345 30 G CA -1.174 43.845 45.100 -0.135 0.000 1.043 30 G HN 0.425 nan 8.290 nan 0.000 0.528 31 P HA 0.002 nan 4.420 nan 0.000 0.215 31 P C 1.053 178.274 177.300 -0.131 0.000 1.153 31 P CA 1.450 64.492 63.100 -0.097 0.000 0.853 31 P CB 0.299 31.963 31.700 -0.060 0.000 0.788 32 S N -1.989 113.618 115.700 -0.154 0.000 3.082 32 S HA 0.282 4.764 4.470 0.020 0.000 0.253 32 S C 0.012 174.493 174.600 -0.198 0.000 0.961 32 S CA -0.424 57.687 58.200 -0.150 0.000 1.129 32 S CB 0.318 63.475 63.200 -0.072 0.000 1.083 32 S HN -0.009 nan 8.310 nan 0.000 0.605 33 V N -1.861 117.857 119.914 -0.326 0.000 3.165 33 V HA 0.836 4.968 4.120 0.020 0.000 0.309 33 V C -1.960 173.831 176.094 -0.505 0.000 1.267 33 V CA -1.060 61.082 62.300 -0.263 0.000 1.067 33 V CB 1.423 33.198 31.823 -0.080 0.000 1.082 33 V HN 0.189 nan 8.190 nan 0.000 0.451 34 Y N 0.231 120.592 120.300 0.101 0.000 2.571 34 Y HA 0.821 5.382 4.550 0.019 0.000 0.341 34 Y C -0.540 175.484 175.900 0.207 0.000 1.076 34 Y CA -0.693 57.476 58.100 0.116 0.000 1.029 34 Y CB 2.318 40.827 38.460 0.081 0.000 1.308 34 Y HN 0.898 nan 8.280 nan 0.000 0.461 35 I N 2.754 123.513 120.570 0.316 0.000 2.607 35 I HA 0.572 4.754 4.170 0.020 0.000 0.290 35 I C -0.669 175.516 176.117 0.114 0.000 1.129 35 I CA -0.652 60.782 61.300 0.222 0.000 1.042 35 I CB 0.777 38.808 38.000 0.052 0.000 1.242 35 I HN 0.938 nan 8.210 nan 0.000 0.421 36 C N 4.594 123.942 119.300 0.080 0.000 2.347 36 C HA 0.458 4.930 4.460 0.020 0.000 0.366 36 C C 1.724 176.712 174.990 -0.003 0.000 1.241 36 C CA 0.126 59.166 59.018 0.037 0.000 2.360 36 C CB 1.119 28.883 27.740 0.039 0.000 2.290 36 C HN 0.900 nan 8.230 nan 0.000 0.587 37 D N 0.497 120.894 120.400 -0.006 0.000 2.178 37 D HA -0.200 4.452 4.640 0.020 0.000 0.201 37 D C 1.474 177.760 176.300 -0.023 0.000 0.980 37 D CA 1.637 55.627 54.000 -0.017 0.000 0.842 37 D CB -0.369 40.425 40.800 -0.011 0.000 0.948 37 D HN 0.874 nan 8.370 nan 0.000 0.472 38 E N 0.139 120.331 120.200 -0.013 0.000 2.072 38 E HA -0.103 4.260 4.350 0.020 0.000 0.191 38 E C 2.397 178.979 176.600 -0.030 0.000 0.985 38 E CA 1.026 57.418 56.400 -0.012 0.000 0.801 38 E CB -0.243 29.460 29.700 0.004 0.000 0.750 38 E HN 0.333 nan 8.360 nan 0.000 0.452 39 C N 0.684 119.958 119.300 -0.045 0.000 2.450 39 C HA -0.035 4.438 4.460 0.020 0.000 0.279 39 C C 2.766 177.660 174.990 -0.160 0.000 1.335 39 C CA 0.116 59.071 59.018 -0.105 0.000 1.749 39 C CB -0.559 27.095 27.740 -0.142 0.000 1.963 39 C HN 0.239 nan 8.230 nan 0.000 0.501 40 V N 1.054 120.890 119.914 -0.129 0.000 2.358 40 V HA -0.190 3.942 4.120 0.020 0.000 0.246 40 V C 2.345 178.388 176.094 -0.084 0.000 1.047 40 V CA 2.425 64.653 62.300 -0.120 0.000 1.035 40 V CB -0.650 31.125 31.823 -0.080 0.000 0.658 40 V HN 0.479 nan 8.190 nan 0.000 0.452 41 D N 0.110 120.474 120.400 -0.059 0.000 2.104 41 D HA -0.181 4.471 4.640 0.020 0.000 0.194 41 D C 1.986 178.260 176.300 -0.042 0.000 0.994 41 D CA 1.378 55.354 54.000 -0.041 0.000 0.830 41 D CB -0.185 40.598 40.800 -0.027 0.000 0.959 41 D HN 0.303 nan 8.370 nan 0.000 0.452 42 L N 0.224 121.417 121.223 -0.049 0.000 2.083 42 L HA -0.099 4.253 4.340 0.020 0.000 0.209 42 L C 2.374 179.212 176.870 -0.054 0.000 1.083 42 L CA 1.489 56.304 54.840 -0.042 0.000 0.752 42 L CB -0.830 41.206 42.059 -0.038 0.000 0.899 42 L HN 0.162 nan 8.230 nan 0.000 0.433 43 C N 0.143 119.390 119.300 -0.088 0.000 2.425 43 C HA -0.122 4.350 4.460 0.020 0.000 0.277 43 C C 2.580 177.536 174.990 -0.056 0.000 1.280 43 C CA 0.918 59.882 59.018 -0.090 0.000 1.744 43 C CB -1.373 26.282 27.740 -0.141 0.000 1.989 43 C HN 0.637 nan 8.230 nan 0.000 0.491 44 N N 1.267 119.937 118.700 -0.049 0.000 2.166 44 N HA -0.107 4.645 4.740 0.020 0.000 0.186 44 N C 1.189 176.684 175.510 -0.024 0.000 1.019 44 N CA 1.371 54.401 53.050 -0.034 0.000 0.856 44 N CB -0.532 37.938 38.487 -0.030 0.000 0.993 44 N HN 0.562 nan 8.380 nan 0.000 0.426 45 D N 0.928 121.314 120.400 -0.023 0.000 2.144 45 D HA -0.036 4.616 4.640 0.020 0.000 0.200 45 D C 2.131 178.424 176.300 -0.012 0.000 0.978 45 D CA 0.460 54.451 54.000 -0.015 0.000 0.833 45 D CB -0.175 40.618 40.800 -0.013 0.000 0.961 45 D HN 0.309 nan 8.370 nan 0.000 0.470 46 I N 0.661 121.222 120.570 -0.015 0.000 2.202 46 I HA -0.208 3.974 4.170 0.020 0.000 0.242 46 I C 2.426 178.538 176.117 -0.009 0.000 1.091 46 I CA 0.801 62.096 61.300 -0.010 0.000 1.368 46 I CB -0.137 37.857 38.000 -0.010 0.000 1.058 46 I HN -0.065 nan 8.210 nan 0.000 0.410 47 I N 0.452 121.014 120.570 -0.014 0.000 2.202 47 I HA -0.234 3.948 4.170 0.020 0.000 0.242 47 I C 2.452 178.563 176.117 -0.009 0.000 1.091 47 I CA 1.419 62.712 61.300 -0.011 0.000 1.368 47 I CB -0.327 37.663 38.000 -0.016 0.000 1.058 47 I HN 0.134 nan 8.210 nan 0.000 0.410 48 R N 0.842 121.336 120.500 -0.010 0.000 2.275 48 R HA 0.018 4.370 4.340 0.020 0.000 0.199 48 R C -0.180 176.116 176.300 -0.006 0.000 0.989 48 R CA 0.176 56.271 56.100 -0.008 0.000 1.016 48 R CB -0.108 30.187 30.300 -0.009 0.000 0.918 48 R HN 0.307 nan 8.270 nan 0.000 0.473 49 E N 1.331 121.527 120.200 -0.005 0.000 2.230 49 E HA -0.228 4.134 4.350 0.020 0.000 0.206 49 E C -0.950 175.648 176.600 -0.003 0.000 1.309 49 E CA 0.958 57.357 56.400 -0.003 0.000 0.697 49 E CB -1.451 28.249 29.700 -0.001 0.000 1.146 49 E HN 0.632 nan 8.360 nan 0.000 0.363 50 E N -0.482 119.715 120.200 -0.004 0.000 2.412 50 E HA 0.758 5.121 4.350 0.020 0.000 0.279 50 E C -0.454 176.143 176.600 -0.004 0.000 0.984 50 E CA -0.998 55.400 56.400 -0.004 0.000 0.788 50 E CB 1.800 31.497 29.700 -0.004 0.000 1.277 50 E HN 0.072 nan 8.360 nan 0.000 0.455 51 I N 0.000 120.568 120.570 -0.003 0.000 2.984 51 I HA 0.000 4.182 4.170 0.020 0.000 0.288 51 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 51 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494