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_B 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 30.301 30.300 0.001 0.000 0.687 2 M N 1.910 121.511 119.600 0.002 0.000 2.117 2 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 2 M C 2.392 178.694 176.300 0.003 0.000 1.065 2 M CA 2.591 57.892 55.300 0.003 0.000 1.114 2 M CB -0.469 32.133 32.600 0.003 0.000 1.361 2 M HN 0.199 nan 8.290 nan 0.000 0.408 3 R N 0.135 120.637 120.500 0.003 0.000 2.117 3 R HA -0.190 4.149 4.340 -0.000 0.000 0.243 3 R C 1.934 178.236 176.300 0.004 0.000 1.143 3 R CA 2.381 58.483 56.100 0.004 0.000 0.968 3 R CB -1.854 28.448 30.300 0.004 0.000 0.863 3 R HN 0.797 nan 8.270 nan 0.000 0.444 4 Q N -0.391 119.411 119.800 0.004 0.000 2.123 4 Q HA 0.096 4.435 4.340 -0.000 0.000 0.199 4 Q C 2.321 178.323 176.000 0.004 0.000 0.966 4 Q CA 1.403 57.208 55.803 0.004 0.000 0.845 4 Q CB -0.095 28.645 28.738 0.003 0.000 0.907 4 Q HN 0.622 nan 8.270 nan 0.000 0.439 5 I N 0.982 121.554 120.570 0.003 0.000 2.226 5 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 5 I C 1.974 178.093 176.117 0.005 0.000 1.100 5 I CA 1.238 62.539 61.300 0.003 0.000 1.374 5 I CB -0.128 37.873 38.000 0.002 0.000 1.057 5 I HN 0.220 nan 8.210 nan 0.000 0.413 6 E N 0.704 120.907 120.200 0.006 0.000 2.077 6 E HA -0.240 4.109 4.350 -0.000 0.000 0.193 6 E C 1.735 178.341 176.600 0.010 0.000 0.989 6 E CA 1.457 57.862 56.400 0.008 0.000 0.800 6 E CB -0.043 29.662 29.700 0.008 0.000 0.746 6 E HN 0.428 nan 8.360 nan 0.000 0.452 7 D N -0.023 120.382 120.400 0.009 0.000 2.117 7 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 7 D C 1.984 178.290 176.300 0.010 0.000 0.987 7 D CA 0.851 54.857 54.000 0.010 0.000 0.829 7 D CB -0.106 40.698 40.800 0.008 0.000 0.961 7 D HN -0.067 nan 8.370 nan 0.000 0.460 8 R N 0.712 121.216 120.500 0.007 0.000 2.092 8 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 8 R C 2.313 178.617 176.300 0.006 0.000 1.119 8 R CA 0.747 56.850 56.100 0.006 0.000 0.970 8 R CB -0.772 29.530 30.300 0.003 0.000 0.864 8 R HN 0.186 nan 8.270 nan 0.000 0.440 9 L N 0.099 121.326 121.223 0.007 0.000 2.046 9 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 9 L C 2.372 179.251 176.870 0.016 0.000 1.077 9 L CA 1.852 56.696 54.840 0.007 0.000 0.747 9 L CB -0.494 41.569 42.059 0.008 0.000 0.896 9 L HN 0.265 nan 8.230 nan 0.000 0.432 10 E N 0.631 120.844 120.200 0.021 0.000 2.077 10 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 10 E C 1.952 178.574 176.600 0.035 0.000 0.989 10 E CA 1.444 57.864 56.400 0.033 0.000 0.800 10 E CB 0.041 29.759 29.700 0.029 0.000 0.746 10 E HN 0.425 nan 8.360 nan 0.000 0.452 11 E N -0.044 120.170 120.200 0.023 0.000 2.110 11 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 11 E C 2.170 178.781 176.600 0.018 0.000 0.988 11 E CA 1.296 57.709 56.400 0.021 0.000 0.804 11 E CB -0.151 29.557 29.700 0.014 0.000 0.745 11 E HN 0.372 nan 8.360 nan 0.000 0.458 12 I N 1.006 121.581 120.570 0.008 0.000 2.142 12 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 12 I C 2.376 178.483 176.117 -0.018 0.000 1.078 12 I CA 1.048 62.343 61.300 -0.007 0.000 1.343 12 I CB -0.322 37.669 38.000 -0.014 0.000 1.046 12 I HN 0.124 nan 8.210 nan 0.000 0.405 13 L N 0.109 121.329 121.223 -0.006 0.000 2.034 13 L HA -0.354 3.985 4.340 -0.000 0.000 0.217 13 L C 2.787 179.700 176.870 0.071 0.000 1.077 13 L CA 2.026 56.868 54.840 0.002 0.000 0.769 13 L CB -0.684 41.429 42.059 0.091 0.000 0.890 13 L HN 0.343 nan 8.230 nan 0.000 0.435 14 S N -0.445 115.317 115.700 0.103 0.000 2.356 14 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 14 S C 2.035 176.689 174.600 0.091 0.000 1.032 14 S CA 1.757 60.035 58.200 0.130 0.000 1.005 14 S CB -0.060 63.186 63.200 0.076 0.000 0.867 14 S HN 0.220 nan 8.310 nan 0.000 0.449 15 K N 1.216 121.639 120.400 0.038 0.000 2.057 15 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 15 K C 2.043 178.640 176.600 -0.006 0.000 1.049 15 K CA 1.423 57.721 56.287 0.018 0.000 0.931 15 K CB -0.820 31.682 32.500 0.004 0.000 0.714 15 K HN 0.466 nan 8.250 nan 0.000 0.440 16 L N -0.497 120.692 121.223 -0.058 0.000 2.046 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 16 L C 2.115 178.904 176.870 -0.135 0.000 1.077 16 L CA 1.334 56.099 54.840 -0.125 0.000 0.747 16 L CB -0.501 41.431 42.059 -0.212 0.000 0.896 16 L HN 0.193 nan 8.230 nan 0.000 0.432 17 Y N -0.461 119.839 120.300 -0.000 0.000 2.181 17 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 17 Y C 3.086 178.986 175.900 -0.000 0.000 1.146 17 Y CA 1.456 59.556 58.100 -0.000 0.000 1.164 17 Y CB -1.195 37.265 38.460 -0.000 0.000 0.982 17 Y HN 0.171 nan 8.280 nan 0.000 0.515 18 H N -1.043 118.106 119.070 0.131 0.000 2.352 18 H HA -0.137 4.418 4.556 -0.000 0.000 0.299 18 H C 2.472 177.827 175.328 0.046 0.000 1.097 18 H CA 1.173 57.266 56.048 0.074 0.000 1.311 18 H CB -0.904 28.888 29.762 0.050 0.000 1.377 18 H HN 0.363 nan 8.280 nan 0.000 0.504 19 I N -0.296 120.289 120.570 0.025 0.000 2.226 19 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 19 I C 2.690 178.815 176.117 0.014 0.000 1.100 19 I CA 1.294 62.599 61.300 0.008 0.000 1.374 19 I CB -0.480 37.511 38.000 -0.015 0.000 1.057 19 I HN 0.410 nan 8.210 nan 0.000 0.413 20 C N 1.013 120.327 119.300 0.023 0.000 2.413 20 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 20 C C 2.630 177.648 174.990 0.047 0.000 1.248 20 C CA 0.956 59.997 59.018 0.037 0.000 1.742 20 C CB -1.456 26.329 27.740 0.075 0.000 2.017 20 C HN 0.569 nan 8.230 nan 0.000 0.481 21 N N 1.044 119.780 118.700 0.061 0.000 2.188 21 N HA -0.099 4.640 4.740 -0.000 0.000 0.184 21 N C 1.721 177.249 175.510 0.029 0.000 1.018 21 N CA 1.332 54.409 53.050 0.046 0.000 0.858 21 N CB -0.607 37.908 38.487 0.047 0.000 0.989 21 N HN 0.568 nan 8.380 nan 0.000 0.426 22 E N 0.997 121.212 120.200 0.025 0.000 2.107 22 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 22 E C 2.414 179.022 176.600 0.013 0.000 0.982 22 E CA 0.240 56.650 56.400 0.017 0.000 0.809 22 E CB -0.511 29.197 29.700 0.013 0.000 0.756 22 E HN 0.396 nan 8.360 nan 0.000 0.459 23 L N 0.170 121.401 121.223 0.013 0.000 2.046 23 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 23 L C 2.816 179.693 176.870 0.011 0.000 1.077 23 L CA 1.400 56.245 54.840 0.009 0.000 0.747 23 L CB -0.643 41.420 42.059 0.007 0.000 0.896 23 L HN 0.302 nan 8.230 nan 0.000 0.432 24 A N 0.020 122.850 122.820 0.016 0.000 1.902 24 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 24 A C 2.433 180.024 177.584 0.013 0.000 1.181 24 A CA 1.805 53.852 52.037 0.016 0.000 0.623 24 A CB -0.606 18.407 19.000 0.022 0.000 0.818 24 A HN 0.357 nan 8.150 nan 0.000 0.443 25 R N -0.261 120.247 120.500 0.013 0.000 2.096 25 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 25 R C 1.917 178.222 176.300 0.008 0.000 1.127 25 R CA 1.677 57.783 56.100 0.010 0.000 0.968 25 R CB -0.433 29.873 30.300 0.010 0.000 0.861 25 R HN 0.553 nan 8.270 nan 0.000 0.440 26 I N 0.627 121.202 120.570 0.007 0.000 2.127 26 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 26 I C 2.695 178.815 176.117 0.005 0.000 1.075 26 I CA 1.721 63.025 61.300 0.006 0.000 1.334 26 I CB -0.371 37.632 38.000 0.005 0.000 1.040 26 I HN 0.220 nan 8.210 nan 0.000 0.405 27 R N 1.589 122.092 120.500 0.006 0.000 2.094 27 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 27 R C 2.305 178.608 176.300 0.005 0.000 1.137 27 R CA 1.852 57.956 56.100 0.005 0.000 0.943 27 R CB -0.498 29.805 30.300 0.006 0.000 0.850 27 R HN 0.233 nan 8.270 nan 0.000 0.433 28 R N 0.234 120.737 120.500 0.006 0.000 2.091 28 R HA -0.093 4.246 4.340 -0.000 0.000 0.238 28 R C 2.483 178.785 176.300 0.004 0.000 1.136 28 R CA 1.956 58.059 56.100 0.005 0.000 0.959 28 R CB -0.654 29.649 30.300 0.006 0.000 0.856 28 R HN 0.273 nan 8.270 nan 0.000 0.437 29 L N 0.674 121.899 121.223 0.004 0.000 2.042 29 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 29 L C 2.435 179.307 176.870 0.003 0.000 1.076 29 L CA 1.261 56.103 54.840 0.004 0.000 0.749 29 L CB -0.579 41.482 42.059 0.004 0.000 0.893 29 L HN 0.192 nan 8.230 nan 0.000 0.432 30 L N -0.234 120.991 121.223 0.003 0.000 2.079 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 30 L C 2.644 179.516 176.870 0.002 0.000 1.081 30 L CA 1.417 56.259 54.840 0.003 0.000 0.752 30 L CB -1.180 40.880 42.059 0.002 0.000 0.896 30 L HN 0.364 nan 8.230 nan 0.000 0.433 31 G N -0.622 108.180 108.800 0.003 0.000 2.443 31 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.219 31 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.219 31 G C 1.383 176.284 174.900 0.002 0.000 1.131 31 G CA 0.660 45.762 45.100 0.003 0.000 0.775 31 G HN 0.409 nan 8.290 nan 0.000 0.547 32 E N 0.103 120.305 120.200 0.002 0.000 2.489 32 E HA 0.193 4.542 4.350 -0.000 0.000 0.193 32 E C 1.419 178.020 176.600 0.002 0.000 1.057 32 E CA -0.211 56.191 56.400 0.002 0.000 0.866 32 E CB 0.188 29.890 29.700 0.002 0.000 0.916 32 E HN 0.522 nan 8.360 nan 0.000 0.500 33 R N 0.000 120.501 120.500 0.002 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.101 56.100 0.002 0.000 0.921 33 R CB 0.000 30.301 30.300 0.002 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535