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 2ey4_1_E DATA FIRST_RESID 4 DATA SEQUENCE RIRKCPKCGR YTLKEVCPVC GEKTKVAHPP RFSPEDPYGE YRRRWKREVL DATA SEQUENCE GI 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.363 176.300 0.105 0.000 0.893 4 R CA 0.000 56.162 56.100 0.104 0.000 0.921 4 R CB 0.000 30.355 30.300 0.092 0.000 0.687 5 I N 4.974 125.629 120.570 0.141 0.000 2.556 5 I HA 0.318 4.488 4.170 0.000 0.000 0.284 5 I C 0.603 176.749 176.117 0.048 0.000 1.114 5 I CA 0.205 61.566 61.300 0.102 0.000 1.418 5 I CB 0.628 38.686 38.000 0.096 0.000 1.394 5 I HN 0.405 nan 8.210 nan 0.000 0.552 6 R N 5.482 126.018 120.500 0.059 0.000 2.888 6 R HA 0.743 5.083 4.340 0.000 0.000 0.266 6 R C -1.234 175.001 176.300 -0.109 0.000 1.020 6 R CA -1.196 54.892 56.100 -0.020 0.000 0.963 6 R CB 2.341 32.633 30.300 -0.012 0.000 1.197 6 R HN 0.564 nan 8.270 nan 0.000 0.481 7 K N -1.093 119.172 120.400 -0.225 0.000 2.532 7 K HA 0.452 4.773 4.320 0.000 0.000 0.265 7 K C -1.242 175.218 176.600 -0.232 0.000 0.948 7 K CA -0.901 55.148 56.287 -0.396 0.000 0.842 7 K CB 1.809 33.822 32.500 -0.813 0.000 1.392 7 K HN 0.562 nan 8.250 nan 0.000 0.436 8 C N 2.986 122.166 119.300 -0.200 0.000 2.369 8 C HA 0.433 4.893 4.460 0.000 0.000 0.358 8 C C -1.270 173.650 174.990 -0.117 0.000 1.274 8 C CA -1.635 57.309 59.018 -0.122 0.000 1.935 8 C CB 0.259 27.948 27.740 -0.085 0.000 2.431 8 C HN 0.821 nan 8.230 nan 0.000 0.545 9 P HA -0.119 nan 4.420 nan 0.000 0.216 9 P C -0.336 176.931 177.300 -0.054 0.000 1.150 9 P CA 1.401 64.462 63.100 -0.066 0.000 0.843 9 P CB 0.116 31.788 31.700 -0.046 0.000 0.787 10 K N -0.493 119.878 120.400 -0.049 0.000 2.339 10 K HA 0.366 4.686 4.320 0.000 0.000 0.264 10 K C 0.180 176.757 176.600 -0.039 0.000 0.986 10 K CA -0.236 56.029 56.287 -0.037 0.000 0.866 10 K CB 0.273 32.757 32.500 -0.027 0.000 1.103 10 K HN 0.271 nan 8.250 nan 0.000 0.441 11 C N 1.344 120.624 119.300 -0.034 0.000 5.277 11 C HA -0.131 4.329 4.460 0.000 0.000 0.225 11 C C 1.294 176.260 174.990 -0.041 0.000 1.237 11 C CA 0.036 59.037 59.018 -0.028 0.000 1.297 11 C CB -2.383 25.344 27.740 -0.022 0.000 1.947 11 C HN 1.288 nan 8.230 nan 0.000 0.642 12 G N 1.318 110.075 108.800 -0.071 0.000 2.420 12 G HA2 -0.273 3.687 3.960 0.000 0.000 0.305 12 G HA3 -0.273 3.687 3.960 0.000 0.000 0.305 12 G C 0.166 174.974 174.900 -0.154 0.000 0.971 12 G CA 1.601 46.625 45.100 -0.127 0.000 0.843 12 G HN 1.817 nan 8.290 nan 0.000 0.512 13 R N -0.633 119.810 120.500 -0.096 0.000 2.623 13 R HA 0.374 4.714 4.340 0.000 0.000 0.271 13 R C -0.279 175.956 176.300 -0.108 0.000 1.043 13 R CA -0.292 55.784 56.100 -0.040 0.000 1.083 13 R CB -0.008 30.283 30.300 -0.015 0.000 0.974 13 R HN 0.218 nan 8.270 nan 0.000 0.436 14 Y N 2.366 122.657 120.300 -0.016 0.000 2.323 14 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 14 Y C 0.721 176.612 175.900 -0.015 0.000 1.092 14 Y CA 0.525 58.612 58.100 -0.021 0.000 1.150 14 Y CB 2.008 40.454 38.460 -0.023 0.000 1.200 14 Y HN 0.763 nan 8.280 nan 0.000 0.472 15 T N 2.565 117.191 114.554 0.121 0.000 2.769 15 T HA 0.358 4.708 4.350 0.000 0.000 0.306 15 T C -0.219 174.519 174.700 0.062 0.000 1.400 15 T CA -0.600 61.544 62.100 0.073 0.000 1.007 15 T CB 0.684 69.569 68.868 0.029 0.000 1.392 15 T HN 0.605 nan 8.240 nan 0.000 0.500 16 L N 0.674 121.925 121.223 0.047 0.000 2.590 16 L HA 0.396 4.736 4.340 0.000 0.000 0.227 16 L C 0.951 177.836 176.870 0.026 0.000 1.099 16 L CA -0.009 54.855 54.840 0.041 0.000 0.872 16 L CB 0.016 42.098 42.059 0.038 0.000 1.088 16 L HN 0.389 nan 8.230 nan 0.000 0.479 17 K N 0.704 121.116 120.400 0.018 0.000 2.270 17 K HA 0.067 4.387 4.320 0.000 0.000 0.276 17 K C 0.688 177.290 176.600 0.003 0.000 1.023 17 K CA -0.477 55.816 56.287 0.010 0.000 0.955 17 K CB 1.127 33.632 32.500 0.008 0.000 0.975 17 K HN -0.067 nan 8.250 nan 0.000 0.471 18 E N 0.542 120.743 120.200 0.002 0.000 2.110 18 E HA -0.114 4.236 4.350 0.000 0.000 0.193 18 E C 0.869 177.464 176.600 -0.009 0.000 0.988 18 E CA 1.060 57.458 56.400 -0.003 0.000 0.804 18 E CB -0.198 29.501 29.700 -0.002 0.000 0.745 18 E HN 0.448 nan 8.360 nan 0.000 0.458 19 V N -0.704 119.205 119.914 -0.008 0.000 2.459 19 V HA 0.321 4.441 4.120 0.000 0.000 0.295 19 V C 0.290 176.377 176.094 -0.012 0.000 1.029 19 V CA -1.612 60.681 62.300 -0.011 0.000 0.874 19 V CB 1.337 33.155 31.823 -0.009 0.000 0.985 19 V HN 0.151 nan 8.190 nan 0.000 0.438 20 C N 7.061 126.350 119.300 -0.018 0.000 2.634 20 C HA 0.352 4.812 4.460 0.000 0.000 0.418 20 C C -0.455 174.528 174.990 -0.010 0.000 1.373 20 C CA -0.346 58.661 59.018 -0.018 0.000 1.756 20 C CB 0.423 28.147 27.740 -0.027 0.000 2.589 20 C HN 0.933 nan 8.230 nan 0.000 0.602 21 P HA -0.051 nan 4.420 nan 0.000 0.225 21 P C 1.332 178.630 177.300 -0.002 0.000 1.156 21 P CA 0.897 63.996 63.100 -0.001 0.000 0.787 21 P CB 0.102 31.804 31.700 0.004 0.000 0.802 22 V N -0.274 119.637 119.914 -0.005 0.000 2.374 22 V HA -0.132 3.988 4.120 0.000 0.000 0.241 22 V C 2.300 178.390 176.094 -0.008 0.000 1.034 22 V CA 2.074 64.371 62.300 -0.005 0.000 1.037 22 V CB -1.087 30.733 31.823 -0.005 0.000 0.682 22 V HN 0.276 nan 8.190 nan 0.000 0.463 23 C N -0.741 118.552 119.300 -0.012 0.000 3.183 23 C HA 0.685 5.145 4.460 0.000 0.000 0.285 23 C C 2.042 177.024 174.990 -0.013 0.000 1.313 23 C CA -0.107 58.904 59.018 -0.012 0.000 1.711 23 C CB -0.097 27.634 27.740 -0.016 0.000 2.135 23 C HN 0.869 nan 8.230 nan 0.000 0.651 24 G N 1.082 109.875 108.800 -0.012 0.000 2.245 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 24 G C -0.152 174.739 174.900 -0.015 0.000 0.985 24 G CA 0.645 45.738 45.100 -0.012 0.000 0.625 24 G HN 0.761 nan 8.290 nan 0.000 0.536 25 E N 1.129 121.318 120.200 -0.018 0.000 2.398 25 E HA 0.355 4.705 4.350 0.000 0.000 0.263 25 E C 0.475 177.061 176.600 -0.024 0.000 1.046 25 E CA -0.215 56.173 56.400 -0.021 0.000 0.908 25 E CB 0.595 30.280 29.700 -0.024 0.000 0.963 25 E HN 0.336 nan 8.360 nan 0.000 0.431 26 K N 1.581 121.967 120.400 -0.023 0.000 2.436 26 K HA 0.027 4.347 4.320 0.000 0.000 0.275 26 K C 0.344 176.925 176.600 -0.032 0.000 0.999 26 K CA 0.198 56.470 56.287 -0.024 0.000 0.980 26 K CB 0.397 32.885 32.500 -0.021 0.000 0.919 26 K HN 0.546 nan 8.250 nan 0.000 0.484 27 T N -0.024 114.510 114.554 -0.032 0.000 2.936 27 T HA 0.567 4.917 4.350 0.000 0.000 0.282 27 T C -0.612 174.066 174.700 -0.038 0.000 1.003 27 T CA -1.035 61.037 62.100 -0.045 0.000 1.005 27 T CB 1.323 70.162 68.868 -0.048 0.000 1.097 27 T HN 0.434 nan 8.240 nan 0.000 0.532 28 K N -0.209 120.161 120.400 -0.050 0.000 2.482 28 K HA 0.669 4.989 4.320 0.000 0.000 0.257 28 K C -1.093 175.485 176.600 -0.036 0.000 0.969 28 K CA -1.135 55.132 56.287 -0.033 0.000 0.842 28 K CB 0.548 33.031 32.500 -0.028 0.000 1.359 28 K HN 0.385 nan 8.250 nan 0.000 0.441 29 V N 2.221 122.132 119.914 -0.004 0.000 2.557 29 V HA 0.057 4.177 4.120 0.000 0.000 0.301 29 V C 1.538 177.605 176.094 -0.046 0.000 1.026 29 V CA 0.745 63.051 62.300 0.009 0.000 1.137 29 V CB 0.247 32.119 31.823 0.081 0.000 0.917 29 V HN 0.985 nan 8.190 nan 0.000 0.484 30 A N 4.868 127.600 122.820 -0.146 0.000 2.019 30 A HA -0.083 4.237 4.320 0.000 0.000 0.219 30 A C 1.014 178.488 177.584 -0.183 0.000 1.164 30 A CA 0.835 52.758 52.037 -0.190 0.000 0.644 30 A CB -0.516 18.411 19.000 -0.122 0.000 0.805 30 A HN 0.885 nan 8.150 nan 0.000 0.449 31 H N 0.590 119.705 119.070 0.076 0.000 2.652 31 H HA 0.289 4.845 4.556 0.000 0.000 0.349 31 H C -2.157 173.207 175.328 0.059 0.000 1.099 31 H CA -1.500 54.589 56.048 0.068 0.000 1.417 31 H CB 0.007 29.806 29.762 0.062 0.000 1.457 31 H HN 0.325 nan 8.280 nan 0.000 0.568 32 P HA 0.137 nan 4.420 nan 0.000 0.276 32 P C -2.306 175.076 177.300 0.136 0.000 1.244 32 P CA -1.302 61.872 63.100 0.123 0.000 0.801 32 P CB 0.060 31.818 31.700 0.096 0.000 1.006 33 P HA 0.113 nan 4.420 nan 0.000 0.269 33 P C 0.040 177.432 177.300 0.153 0.000 1.209 33 P CA -0.121 63.059 63.100 0.134 0.000 0.776 33 P CB 0.494 32.278 31.700 0.140 0.000 0.876 34 R N 1.342 121.922 120.500 0.134 0.000 2.698 34 R HA 0.224 4.564 4.340 0.000 0.000 0.266 34 R C -0.089 176.333 176.300 0.204 0.000 1.026 34 R CA 0.172 56.356 56.100 0.140 0.000 1.102 34 R CB -0.639 29.713 30.300 0.088 0.000 0.978 34 R HN 0.563 nan 8.270 nan 0.000 0.436 35 F N 0.196 120.170 119.950 0.040 0.000 2.551 35 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 35 F C -0.580 175.235 175.800 0.025 0.000 1.089 35 F CA -0.514 57.508 58.000 0.037 0.000 0.915 35 F CB 1.730 40.750 39.000 0.033 0.000 1.186 35 F HN 0.538 nan 8.300 nan 0.000 0.456 36 S N 5.893 121.074 115.700 -0.866 0.000 2.557 36 S HA 0.467 4.937 4.470 0.000 0.000 0.291 36 S C -2.410 171.623 174.600 -0.946 0.000 1.116 36 S CA -1.427 56.422 58.200 -0.584 0.000 0.992 36 S CB 2.154 65.162 63.200 -0.320 0.000 1.028 36 S HN 0.479 nan 8.310 nan 0.000 0.484 37 P HA -0.153 nan 4.420 nan 0.000 0.218 37 P C 0.742 177.916 177.300 -0.210 0.000 1.146 37 P CA 1.364 64.341 63.100 -0.206 0.000 0.813 37 P CB 0.124 31.830 31.700 0.010 0.000 0.778 38 E N -0.183 119.881 120.200 -0.227 0.000 2.204 38 E HA -0.116 4.234 4.350 0.000 0.000 0.195 38 E C 0.621 177.100 176.600 -0.202 0.000 0.990 38 E CA 0.780 57.077 56.400 -0.171 0.000 0.821 38 E CB -1.219 28.387 29.700 -0.158 0.000 0.750 38 E HN 0.205 nan 8.360 nan 0.000 0.477 39 D N -0.108 120.098 120.400 -0.323 0.000 2.890 39 D HA -0.126 4.514 4.640 0.000 0.000 0.226 39 D C -2.464 173.731 176.300 -0.174 0.000 1.207 39 D CA 0.027 53.864 54.000 -0.272 0.000 0.764 39 D CB -0.314 40.396 40.800 -0.151 0.000 0.948 39 D HN 0.057 nan 8.370 nan 0.000 0.404 40 P HA 0.159 nan 4.420 nan 0.000 0.271 40 P C 0.045 177.136 177.300 -0.349 0.000 1.216 40 P CA 0.127 62.960 63.100 -0.446 0.000 0.776 40 P CB 0.163 31.457 31.700 -0.676 0.000 0.881 41 Y N -0.411 119.904 120.300 0.025 0.000 4.936 41 Y HA -0.268 4.282 4.550 0.000 0.000 0.266 41 Y C 1.902 177.865 175.900 0.106 0.000 0.909 41 Y CA 0.248 58.397 58.100 0.083 0.000 1.828 41 Y CB -2.369 36.136 38.460 0.076 0.000 1.283 41 Y HN 0.531 nan 8.280 nan 0.000 0.511 42 G N 0.539 109.422 108.800 0.138 0.000 2.442 42 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 42 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 42 G C 1.361 176.293 174.900 0.053 0.000 1.141 42 G CA 1.436 46.587 45.100 0.085 0.000 0.763 42 G HN 0.403 nan 8.290 nan 0.000 0.554 43 E N -0.111 120.133 120.200 0.074 0.000 2.072 43 E HA -0.112 4.238 4.350 0.000 0.000 0.191 43 E C 2.026 178.665 176.600 0.065 0.000 0.985 43 E CA 0.698 57.128 56.400 0.050 0.000 0.801 43 E CB -0.522 29.216 29.700 0.063 0.000 0.750 43 E HN 0.588 nan 8.360 nan 0.000 0.452 44 Y N 1.826 122.161 120.300 0.058 0.000 2.145 44 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 44 Y C 2.633 178.529 175.900 -0.007 0.000 1.145 44 Y CA 2.109 60.262 58.100 0.089 0.000 1.148 44 Y CB -0.059 38.509 38.460 0.180 0.000 0.981 44 Y HN -0.087 nan 8.280 nan 0.000 0.507 45 R N 0.249 120.770 120.500 0.036 0.000 2.091 45 R HA -0.182 4.158 4.340 0.000 0.000 0.238 45 R C 2.372 178.093 176.300 -0.964 0.000 1.136 45 R CA 1.851 57.679 56.100 -0.453 0.000 0.959 45 R CB -0.211 30.011 30.300 -0.130 0.000 0.856 45 R HN 0.333 nan 8.270 nan 0.000 0.437 46 R N -0.222 119.993 120.500 -0.475 0.000 2.115 46 R HA -0.066 4.274 4.340 0.000 0.000 0.230 46 R C 2.427 178.509 176.300 -0.363 0.000 1.111 46 R CA 1.298 57.156 56.100 -0.404 0.000 0.976 46 R CB -0.139 30.039 30.300 -0.203 0.000 0.870 46 R HN 0.277 nan 8.270 nan 0.000 0.445 47 R N 0.391 120.701 120.500 -0.317 0.000 2.080 47 R HA -0.169 4.171 4.340 0.000 0.000 0.236 47 R C 2.318 178.528 176.300 -0.151 0.000 1.137 47 R CA 2.016 57.992 56.100 -0.208 0.000 0.943 47 R CB -0.419 29.756 30.300 -0.207 0.000 0.846 47 R HN 0.512 nan 8.270 nan 0.000 0.431 48 W N 1.455 122.617 121.300 -0.231 0.000 2.436 48 W HA -0.030 4.630 4.660 0.000 0.000 0.284 48 W C 1.501 177.968 176.519 -0.087 0.000 1.225 48 W CA 0.353 57.598 57.345 -0.166 0.000 1.271 48 W CB -0.459 28.886 29.460 -0.191 0.000 1.114 48 W HN 0.025 nan 8.180 nan 0.000 0.559 49 K N 1.167 121.327 120.400 -0.401 0.000 2.057 49 K HA -0.151 4.169 4.320 0.000 0.000 0.207 49 K C 2.440 178.988 176.600 -0.087 0.000 1.049 49 K CA 1.678 57.775 56.287 -0.316 0.000 0.931 49 K CB -0.223 31.854 32.500 -0.706 0.000 0.714 49 K HN -0.025 nan 8.250 nan 0.000 0.440 50 R N 0.355 120.783 120.500 -0.119 0.000 2.105 50 R HA -0.180 4.160 4.340 0.000 0.000 0.239 50 R C 2.216 178.515 176.300 -0.003 0.000 1.135 50 R CA 1.651 57.717 56.100 -0.057 0.000 0.967 50 R CB -0.215 30.047 30.300 -0.064 0.000 0.861 50 R HN 0.243 nan 8.270 nan 0.000 0.442 51 E N 0.626 120.843 120.200 0.028 0.000 2.012 51 E HA -0.153 4.197 4.350 0.000 0.000 0.197 51 E C 1.921 178.561 176.600 0.067 0.000 1.007 51 E CA 1.582 58.013 56.400 0.053 0.000 0.816 51 E CB -0.312 29.435 29.700 0.078 0.000 0.762 51 E HN 0.008 nan 8.360 nan 0.000 0.451 52 V N 0.880 120.866 119.914 0.120 0.000 2.317 52 V HA -0.293 3.827 4.120 0.000 0.000 0.251 52 V C 2.497 178.633 176.094 0.071 0.000 1.065 52 V CA 2.055 64.422 62.300 0.113 0.000 1.049 52 V CB -0.581 31.357 31.823 0.193 0.000 0.651 52 V HN 0.319 nan 8.190 nan 0.000 0.450 53 L N -0.133 121.124 121.223 0.057 0.000 2.240 53 L HA 0.219 4.559 4.340 0.000 0.000 0.211 53 L C 1.601 178.482 176.870 0.018 0.000 1.106 53 L CA 0.977 55.835 54.840 0.031 0.000 0.793 53 L CB -0.602 41.465 42.059 0.012 0.000 0.927 53 L HN 0.590 nan 8.230 nan 0.000 0.446 54 G N 1.056 109.866 108.800 0.017 0.000 2.325 54 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 54 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 54 G C -0.116 174.785 174.900 0.002 0.000 1.108 54 G CA -0.194 44.913 45.100 0.010 0.000 0.881 54 G HN 0.215 nan 8.290 nan 0.000 0.494 55 I N 0.000 120.567 120.570 -0.004 0.000 2.984 55 I HA 0.000 4.170 4.170 0.000 0.000 0.288 55 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 55 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 55 I HN 0.000 nan 8.210 nan 0.000 0.494