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 1w5j_1_D DATA FIRST_RESID 1 DATA SEQUENCE RMRQIEDRLE EILSKLYHIC NELARIRRLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 1.921 121.522 119.600 0.002 0.000 2.108 2 M HA -0.087 4.394 4.480 0.000 0.000 0.257 2 M C 2.566 178.868 176.300 0.003 0.000 1.071 2 M CA 3.830 59.131 55.300 0.003 0.000 1.093 2 M CB -0.727 31.875 32.600 0.002 0.000 1.345 2 M HN 0.809 nan 8.290 nan 0.000 0.403 3 R N -0.541 119.961 120.500 0.004 0.000 2.091 3 R HA -0.162 4.178 4.340 0.000 0.000 0.238 3 R C 2.023 178.326 176.300 0.005 0.000 1.136 3 R CA 2.371 58.473 56.100 0.004 0.000 0.959 3 R CB -2.095 28.207 30.300 0.004 0.000 0.856 3 R HN 0.669 nan 8.270 nan 0.000 0.437 4 Q N 0.290 120.092 119.800 0.005 0.000 2.020 4 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 4 Q C 2.423 178.426 176.000 0.005 0.000 0.982 4 Q CA 1.727 57.533 55.803 0.005 0.000 0.838 4 Q CB -0.514 28.226 28.738 0.004 0.000 0.899 4 Q HN 0.788 nan 8.270 nan 0.000 0.423 5 I N 0.343 120.916 120.570 0.004 0.000 2.113 5 I HA -0.367 3.803 4.170 0.000 0.000 0.242 5 I C 2.652 178.771 176.117 0.004 0.000 1.057 5 I CA 2.416 63.718 61.300 0.003 0.000 1.314 5 I CB -0.594 37.407 38.000 0.002 0.000 1.022 5 I HN 0.489 nan 8.210 nan 0.000 0.408 6 E N 0.525 120.728 120.200 0.005 0.000 2.118 6 E HA -0.242 4.108 4.350 0.000 0.000 0.195 6 E C 1.768 178.374 176.600 0.009 0.000 0.992 6 E CA 1.491 57.895 56.400 0.007 0.000 0.804 6 E CB -0.089 29.615 29.700 0.007 0.000 0.741 6 E HN 0.475 nan 8.360 nan 0.000 0.458 7 D N -0.221 120.184 120.400 0.009 0.000 2.117 7 D HA -0.100 4.541 4.640 0.000 0.000 0.198 7 D C 2.161 178.468 176.300 0.012 0.000 0.982 7 D CA 0.682 54.689 54.000 0.011 0.000 0.828 7 D CB -0.106 40.700 40.800 0.010 0.000 0.967 7 D HN -0.083 nan 8.370 nan 0.000 0.464 8 R N -0.070 120.436 120.500 0.010 0.000 2.075 8 R HA 0.068 4.408 4.340 0.000 0.000 0.232 8 R C 2.673 178.978 176.300 0.008 0.000 1.126 8 R CA 0.372 56.478 56.100 0.009 0.000 0.963 8 R CB -1.178 29.126 30.300 0.006 0.000 0.858 8 R HN 0.341 nan 8.270 nan 0.000 0.435 9 L N 0.435 121.662 121.223 0.006 0.000 2.046 9 L HA -0.164 4.176 4.340 0.000 0.000 0.208 9 L C 2.785 179.661 176.870 0.010 0.000 1.077 9 L CA 1.830 56.672 54.840 0.003 0.000 0.747 9 L CB -0.544 41.516 42.059 0.002 0.000 0.896 9 L HN 0.257 nan 8.230 nan 0.000 0.432 10 E N 0.659 120.869 120.200 0.017 0.000 2.070 10 E HA -0.266 4.085 4.350 0.000 0.000 0.197 10 E C 1.972 178.591 176.600 0.031 0.000 1.004 10 E CA 1.756 58.173 56.400 0.027 0.000 0.805 10 E CB 0.023 29.739 29.700 0.025 0.000 0.744 10 E HN 0.431 nan 8.360 nan 0.000 0.451 11 E N -0.094 120.123 120.200 0.028 0.000 2.051 11 E HA -0.174 4.176 4.350 0.000 0.000 0.192 11 E C 2.244 178.863 176.600 0.031 0.000 0.991 11 E CA 1.471 57.892 56.400 0.035 0.000 0.799 11 E CB -0.229 29.489 29.700 0.030 0.000 0.748 11 E HN 0.331 nan 8.360 nan 0.000 0.449 12 I N 0.940 121.519 120.570 0.014 0.000 2.194 12 I HA -0.338 3.832 4.170 0.000 0.000 0.246 12 I C 2.309 178.415 176.117 -0.018 0.000 1.093 12 I CA 1.090 62.389 61.300 -0.001 0.000 1.355 12 I CB -0.263 37.728 38.000 -0.015 0.000 1.046 12 I HN 0.131 nan 8.210 nan 0.000 0.413 13 L N -0.308 120.908 121.223 -0.012 0.000 1.971 13 L HA -0.323 4.018 4.340 0.000 0.000 0.215 13 L C 2.764 179.652 176.870 0.029 0.000 1.072 13 L CA 1.896 56.723 54.840 -0.022 0.000 0.758 13 L CB -0.667 41.428 42.059 0.058 0.000 0.889 13 L HN 0.255 nan 8.230 nan 0.000 0.433 14 S N -0.447 115.293 115.700 0.066 0.000 2.374 14 S HA -0.248 4.222 4.470 0.000 0.000 0.227 14 S C 1.931 176.544 174.600 0.021 0.000 1.037 14 S CA 1.744 59.960 58.200 0.026 0.000 1.024 14 S CB -0.098 63.133 63.200 0.051 0.000 0.861 14 S HN 0.347 nan 8.310 nan 0.000 0.456 15 K N 0.353 120.803 120.400 0.084 0.000 2.155 15 K HA 0.089 4.409 4.320 0.000 0.000 0.203 15 K C 2.097 178.734 176.600 0.063 0.000 1.052 15 K CA 0.929 57.295 56.287 0.132 0.000 0.948 15 K CB -0.243 32.310 32.500 0.088 0.000 0.728 15 K HN 0.353 nan 8.250 nan 0.000 0.448 16 L N -0.135 121.065 121.223 -0.039 0.000 2.046 16 L HA -0.199 4.141 4.340 0.000 0.000 0.208 16 L C 2.211 179.004 176.870 -0.129 0.000 1.077 16 L CA 1.311 56.074 54.840 -0.127 0.000 0.747 16 L CB -0.401 41.506 42.059 -0.253 0.000 0.896 16 L HN 0.142 nan 8.230 nan 0.000 0.432 17 Y N -0.368 119.897 120.300 -0.057 0.000 2.181 17 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 17 Y C 2.639 178.509 175.900 -0.050 0.000 1.146 17 Y CA 1.551 59.599 58.100 -0.087 0.000 1.164 17 Y CB -0.873 37.488 38.460 -0.165 0.000 0.982 17 Y HN 0.244 nan 8.280 nan 0.000 0.515 18 H N -1.097 118.069 119.070 0.160 0.000 2.387 18 H HA -0.148 4.408 4.556 0.000 0.000 0.299 18 H C 2.212 177.574 175.328 0.057 0.000 1.090 18 H CA 1.474 57.574 56.048 0.088 0.000 1.332 18 H CB -0.247 29.551 29.762 0.060 0.000 1.386 18 H HN 0.253 nan 8.280 nan 0.000 0.516 19 I N -0.132 120.530 120.570 0.153 0.000 2.179 19 I HA -0.319 3.851 4.170 0.000 0.000 0.242 19 I C 2.250 178.406 176.117 0.064 0.000 1.088 19 I CA 0.786 62.133 61.300 0.079 0.000 1.357 19 I CB -0.179 37.843 38.000 0.036 0.000 1.051 19 I HN 0.416 nan 8.210 nan 0.000 0.409 20 C N 0.858 120.195 119.300 0.061 0.000 2.413 20 C HA -0.177 4.283 4.460 0.000 0.000 0.276 20 C C 2.623 177.660 174.990 0.078 0.000 1.236 20 C CA 1.010 60.065 59.018 0.062 0.000 1.735 20 C CB -1.517 26.277 27.740 0.089 0.000 2.031 20 C HN 0.560 nan 8.230 nan 0.000 0.474 21 N N 0.832 119.597 118.700 0.108 0.000 2.149 21 N HA -0.142 4.598 4.740 0.000 0.000 0.188 21 N C 1.675 177.227 175.510 0.069 0.000 1.019 21 N CA 1.447 54.552 53.050 0.091 0.000 0.857 21 N CB -0.568 37.987 38.487 0.113 0.000 0.997 21 N HN 0.589 nan 8.380 nan 0.000 0.426 22 E N 0.960 121.202 120.200 0.070 0.000 2.158 22 E HA 0.049 4.399 4.350 0.000 0.000 0.191 22 E C 1.986 178.607 176.600 0.035 0.000 0.982 22 E CA 0.478 56.907 56.400 0.048 0.000 0.823 22 E CB -0.259 29.467 29.700 0.044 0.000 0.766 22 E HN 0.317 nan 8.360 nan 0.000 0.468 23 L N -0.160 121.084 121.223 0.035 0.000 2.056 23 L HA -0.097 4.243 4.340 0.000 0.000 0.207 23 L C 2.496 179.381 176.870 0.024 0.000 1.078 23 L CA 1.119 55.974 54.840 0.025 0.000 0.749 23 L CB -0.644 41.428 42.059 0.022 0.000 0.901 23 L HN 0.183 nan 8.230 nan 0.000 0.433 24 A N 0.394 123.232 122.820 0.030 0.000 1.883 24 A HA -0.272 4.048 4.320 0.000 0.000 0.217 24 A C 2.422 180.020 177.584 0.022 0.000 1.186 24 A CA 2.024 54.077 52.037 0.027 0.000 0.624 24 A CB -0.625 18.394 19.000 0.032 0.000 0.822 24 A HN 0.391 nan 8.150 nan 0.000 0.444 25 R N -0.217 120.298 120.500 0.025 0.000 2.073 25 R HA -0.099 4.241 4.340 0.000 0.000 0.234 25 R C 1.947 178.257 176.300 0.016 0.000 1.134 25 R CA 1.883 57.995 56.100 0.020 0.000 0.952 25 R CB -0.474 29.839 30.300 0.023 0.000 0.850 25 R HN 0.516 nan 8.270 nan 0.000 0.433 26 I N 0.841 121.421 120.570 0.016 0.000 2.163 26 I HA -0.316 3.854 4.170 0.000 0.000 0.243 26 I C 2.849 178.973 176.117 0.011 0.000 1.085 26 I CA 1.127 62.434 61.300 0.012 0.000 1.347 26 I CB -0.439 37.569 38.000 0.012 0.000 1.044 26 I HN 0.260 nan 8.210 nan 0.000 0.408 27 R N 1.627 122.134 120.500 0.012 0.000 2.112 27 R HA -0.215 4.125 4.340 0.000 0.000 0.242 27 R C 2.337 178.643 176.300 0.010 0.000 1.137 27 R CA 1.956 58.062 56.100 0.011 0.000 0.944 27 R CB -0.463 29.844 30.300 0.012 0.000 0.857 27 R HN 0.361 nan 8.270 nan 0.000 0.435 28 R N 0.063 120.570 120.500 0.011 0.000 2.073 28 R HA -0.077 4.263 4.340 0.000 0.000 0.234 28 R C 2.599 178.904 176.300 0.008 0.000 1.134 28 R CA 1.538 57.643 56.100 0.009 0.000 0.952 28 R CB -0.485 29.821 30.300 0.010 0.000 0.850 28 R HN 0.235 nan 8.270 nan 0.000 0.433 29 L N 0.823 122.051 121.223 0.008 0.000 2.013 29 L HA -0.250 4.090 4.340 0.000 0.000 0.212 29 L C 2.495 179.368 176.870 0.006 0.000 1.073 29 L CA 1.432 56.276 54.840 0.007 0.000 0.753 29 L CB -0.559 41.504 42.059 0.007 0.000 0.890 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 L N -0.517 120.709 121.223 0.006 0.000 2.012 30 L HA -0.186 4.154 4.340 0.000 0.000 0.210 30 L C 2.552 179.425 176.870 0.005 0.000 1.073 30 L CA 1.587 56.430 54.840 0.005 0.000 0.748 30 L CB -1.234 40.828 42.059 0.005 0.000 0.891 30 L HN 0.370 nan 8.230 nan 0.000 0.431 31 G N -0.945 107.858 108.800 0.005 0.000 2.559 31 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 31 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 31 G C 1.268 176.171 174.900 0.004 0.000 1.126 31 G CA 0.486 45.589 45.100 0.005 0.000 0.778 31 G HN 0.368 nan 8.290 nan 0.000 0.543 32 E N -0.281 119.921 120.200 0.004 0.000 2.474 32 E HA 0.218 4.568 4.350 0.000 0.000 0.195 32 E C 1.312 177.914 176.600 0.003 0.000 1.039 32 E CA -0.372 56.030 56.400 0.004 0.000 0.881 32 E CB 0.345 30.047 29.700 0.004 0.000 0.970 32 E HN 0.560 nan 8.360 nan 0.000 0.486 33 R N 0.000 120.502 120.500 0.003 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.102 56.100 0.003 0.000 0.921 33 R CB 0.000 30.302 30.300 0.003 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535