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 2ccn_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIC NELARIKKLL 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 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 nan 56.100 nan 0.000 0.921 1 R CB 0.000 nan 30.300 nan 0.000 0.687 2 M N 1.002 120.601 119.600 -0.001 0.000 2.086 2 M HA -0.050 4.429 4.480 -0.001 0.000 0.261 2 M C 2.275 178.574 176.300 -0.001 0.000 1.067 2 M CA 3.134 58.433 55.300 -0.001 0.000 1.116 2 M CB -0.287 32.312 32.600 -0.000 0.000 1.348 2 M HN 0.763 nan 8.290 nan 0.000 0.407 3 K N -0.646 119.753 120.400 -0.000 0.000 2.152 3 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 3 K C 2.042 178.642 176.600 -0.001 0.000 1.048 3 K CA 1.972 58.259 56.287 0.000 0.000 0.933 3 K CB -0.760 31.740 32.500 0.001 0.000 0.721 3 K HN 0.705 nan 8.250 nan 0.000 0.447 4 Q N -0.262 119.537 119.800 -0.001 0.000 2.124 4 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 4 Q C 2.244 178.242 176.000 -0.003 0.000 0.977 4 Q CA 1.862 57.664 55.803 -0.002 0.000 0.850 4 Q CB -0.471 28.266 28.738 -0.002 0.000 0.901 4 Q HN 0.789 nan 8.270 nan 0.000 0.429 5 I N 0.151 120.719 120.570 -0.004 0.000 2.202 5 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 5 I C 2.725 178.839 176.117 -0.006 0.000 1.091 5 I CA 1.765 63.062 61.300 -0.005 0.000 1.368 5 I CB -0.395 37.602 38.000 -0.004 0.000 1.058 5 I HN 0.415 nan 8.210 nan 0.000 0.410 6 E N 1.190 121.388 120.200 -0.004 0.000 2.085 6 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 6 E C 1.602 178.199 176.600 -0.004 0.000 0.994 6 E CA 1.760 58.158 56.400 -0.003 0.000 0.801 6 E CB 0.068 29.768 29.700 -0.000 0.000 0.743 6 E HN 0.385 nan 8.360 nan 0.000 0.453 7 D N 0.037 120.435 120.400 -0.003 0.000 2.178 7 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 7 D C 1.788 178.083 176.300 -0.008 0.000 0.974 7 D CA 0.885 54.883 54.000 -0.003 0.000 0.841 7 D CB -0.114 40.685 40.800 -0.001 0.000 0.953 7 D HN 0.041 nan 8.370 nan 0.000 0.478 8 K N 0.810 121.204 120.400 -0.010 0.000 2.057 8 K HA -0.008 4.312 4.320 -0.001 0.000 0.206 8 K C 2.070 178.656 176.600 -0.023 0.000 1.050 8 K CA 0.726 57.005 56.287 -0.014 0.000 0.935 8 K CB -0.502 31.991 32.500 -0.012 0.000 0.715 8 K HN 0.114 nan 8.250 nan 0.000 0.439 9 L N 0.800 122.010 121.223 -0.022 0.000 2.017 9 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 9 L C 2.639 179.482 176.870 -0.045 0.000 1.073 9 L CA 1.586 56.407 54.840 -0.032 0.000 0.745 9 L CB -0.615 41.432 42.059 -0.021 0.000 0.894 9 L HN 0.347 nan 8.230 nan 0.000 0.432 10 E N 0.638 120.819 120.200 -0.031 0.000 2.085 10 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 10 E C 1.965 178.533 176.600 -0.053 0.000 0.994 10 E CA 1.752 58.132 56.400 -0.032 0.000 0.801 10 E CB 0.022 29.719 29.700 -0.005 0.000 0.743 10 E HN 0.540 nan 8.360 nan 0.000 0.453 11 E N 0.167 120.344 120.200 -0.038 0.000 2.031 11 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 11 E C 2.458 179.020 176.600 -0.063 0.000 0.994 11 E CA 1.254 57.635 56.400 -0.031 0.000 0.800 11 E CB -0.182 29.507 29.700 -0.017 0.000 0.752 11 E HN 0.303 nan 8.360 nan 0.000 0.447 12 I N 0.953 121.480 120.570 -0.072 0.000 2.208 12 I HA -0.307 3.863 4.170 -0.001 0.000 0.245 12 I C 2.508 178.520 176.117 -0.176 0.000 1.097 12 I CA 0.877 62.122 61.300 -0.091 0.000 1.363 12 I CB -0.194 37.765 38.000 -0.069 0.000 1.051 12 I HN 0.205 nan 8.210 nan 0.000 0.413 13 L N 0.333 121.407 121.223 -0.249 0.000 2.042 13 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 13 L C 2.848 179.184 176.870 -0.890 0.000 1.076 13 L CA 1.884 56.411 54.840 -0.522 0.000 0.749 13 L CB -0.708 41.103 42.059 -0.412 0.000 0.893 13 L HN 0.397 nan 8.230 nan 0.000 0.432 14 S N -0.347 115.068 115.700 -0.475 0.000 2.382 14 S HA -0.228 4.242 4.470 -0.001 0.000 0.228 14 S C 1.960 176.470 174.600 -0.149 0.000 1.027 14 S CA 1.129 59.155 58.200 -0.289 0.000 0.991 14 S CB -0.290 62.898 63.200 -0.020 0.000 0.823 14 S HN 0.372 nan 8.310 nan 0.000 0.469 15 K N 0.868 121.229 120.400 -0.065 0.000 2.057 15 K HA 0.132 4.452 4.320 -0.001 0.000 0.206 15 K C 2.178 178.770 176.600 -0.012 0.000 1.050 15 K CA 1.377 57.702 56.287 0.062 0.000 0.935 15 K CB -0.441 32.069 32.500 0.017 0.000 0.715 15 K HN 0.363 nan 8.250 nan 0.000 0.439 16 L N -0.101 121.035 121.223 -0.145 0.000 2.093 16 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 16 L C 2.200 179.058 176.870 -0.020 0.000 1.085 16 L CA 1.384 56.164 54.840 -0.099 0.000 0.755 16 L CB -0.492 41.485 42.059 -0.137 0.000 0.904 16 L HN 0.261 nan 8.230 nan 0.000 0.435 17 Y N -1.378 118.864 120.300 -0.098 0.000 2.224 17 Y HA -0.265 4.284 4.550 -0.001 0.000 0.289 17 Y C 2.834 178.608 175.900 -0.210 0.000 1.146 17 Y CA 0.415 58.416 58.100 -0.165 0.000 1.182 17 Y CB -0.417 37.905 38.460 -0.230 0.000 0.983 17 Y HN 0.256 nan 8.280 nan 0.000 0.524 18 H N 0.077 119.233 119.070 0.145 0.000 2.319 18 H HA -0.164 4.392 4.556 0.001 0.000 0.299 18 H C 2.367 177.729 175.328 0.056 0.000 1.092 18 H CA 1.791 57.886 56.048 0.078 0.000 1.302 18 H CB -0.404 29.384 29.762 0.044 0.000 1.373 18 H HN 0.407 nan 8.280 nan 0.000 0.497 19 I N 0.091 120.740 120.570 0.133 0.000 2.179 19 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 19 I C 2.733 178.890 176.117 0.066 0.000 1.088 19 I CA 0.823 62.173 61.300 0.083 0.000 1.357 19 I CB -0.267 37.765 38.000 0.054 0.000 1.051 19 I HN 0.205 nan 8.210 nan 0.000 0.409 20 C N 0.717 120.057 119.300 0.067 0.000 2.413 20 C HA -0.156 4.303 4.460 -0.001 0.000 0.276 20 C C 2.654 177.670 174.990 0.043 0.000 1.248 20 C CA 0.929 59.980 59.018 0.054 0.000 1.742 20 C CB -1.428 26.353 27.740 0.067 0.000 2.017 20 C HN 0.549 nan 8.230 nan 0.000 0.481 21 N N 0.648 119.378 118.700 0.049 0.000 2.120 21 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 21 N C 1.711 177.249 175.510 0.047 0.000 1.024 21 N CA 1.304 54.379 53.050 0.042 0.000 0.852 21 N CB -0.519 37.999 38.487 0.052 0.000 1.003 21 N HN 0.571 nan 8.380 nan 0.000 0.424 22 E N 0.938 121.175 120.200 0.061 0.000 2.106 22 E HA 0.036 4.385 4.350 -0.001 0.000 0.192 22 E C 2.054 178.675 176.600 0.035 0.000 0.984 22 E CA 0.554 56.984 56.400 0.049 0.000 0.806 22 E CB -0.242 29.491 29.700 0.055 0.000 0.750 22 E HN 0.273 nan 8.360 nan 0.000 0.458 23 L N -0.227 121.016 121.223 0.033 0.000 2.083 23 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 23 L C 2.430 179.311 176.870 0.019 0.000 1.083 23 L CA 1.113 55.968 54.840 0.024 0.000 0.752 23 L CB -0.518 41.555 42.059 0.024 0.000 0.899 23 L HN 0.209 nan 8.230 nan 0.000 0.433 24 A N 0.149 122.981 122.820 0.020 0.000 1.898 24 A HA -0.244 4.076 4.320 -0.001 0.000 0.216 24 A C 2.424 180.016 177.584 0.014 0.000 1.181 24 A CA 1.718 53.763 52.037 0.014 0.000 0.620 24 A CB -0.574 18.432 19.000 0.011 0.000 0.819 24 A HN 0.377 nan 8.150 nan 0.000 0.442 25 R N -0.178 120.333 120.500 0.018 0.000 2.091 25 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 25 R C 1.888 178.196 176.300 0.014 0.000 1.136 25 R CA 1.862 57.972 56.100 0.016 0.000 0.959 25 R CB -0.433 29.879 30.300 0.020 0.000 0.856 25 R HN 0.531 nan 8.270 nan 0.000 0.437 26 I N 0.951 121.530 120.570 0.015 0.000 2.179 26 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 26 I C 2.671 178.794 176.117 0.010 0.000 1.088 26 I CA 1.506 62.813 61.300 0.012 0.000 1.357 26 I CB -0.307 37.701 38.000 0.013 0.000 1.051 26 I HN 0.253 nan 8.210 nan 0.000 0.409 27 K N 1.363 121.769 120.400 0.010 0.000 2.103 27 K HA -0.269 4.050 4.320 -0.001 0.000 0.207 27 K C 2.207 178.811 176.600 0.006 0.000 1.048 27 K CA 1.633 57.925 56.287 0.008 0.000 0.930 27 K CB -0.042 32.462 32.500 0.008 0.000 0.716 27 K HN 0.136 nan 8.250 nan 0.000 0.444 28 K N 0.785 121.190 120.400 0.007 0.000 2.002 28 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 28 K C 2.163 178.767 176.600 0.005 0.000 1.048 28 K CA 1.514 57.805 56.287 0.006 0.000 0.930 28 K CB -0.157 32.347 32.500 0.006 0.000 0.714 28 K HN 0.139 nan 8.250 nan 0.000 0.438 29 L N 0.997 122.224 121.223 0.006 0.000 2.012 29 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 29 L C 2.521 179.394 176.870 0.005 0.000 1.073 29 L CA 1.272 56.115 54.840 0.006 0.000 0.748 29 L CB -0.476 41.587 42.059 0.007 0.000 0.891 29 L HN 0.285 nan 8.230 nan 0.000 0.431 30 L N -0.555 120.671 121.223 0.005 0.000 2.083 30 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 30 L C 2.615 179.487 176.870 0.004 0.000 1.083 30 L CA 1.236 56.079 54.840 0.005 0.000 0.752 30 L CB -1.045 41.017 42.059 0.005 0.000 0.899 30 L HN 0.334 nan 8.230 nan 0.000 0.433 31 G N -0.671 108.132 108.800 0.004 0.000 2.471 31 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 31 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 31 G C 1.396 176.298 174.900 0.003 0.000 1.125 31 G CA 0.317 45.419 45.100 0.003 0.000 0.775 31 G HN 0.415 nan 8.290 nan 0.000 0.548 32 E N -1.003 119.199 120.200 0.003 0.000 2.442 32 E HA 0.165 4.515 4.350 -0.001 0.000 0.195 32 E C 0.455 177.056 176.600 0.003 0.000 1.030 32 E CA -0.195 56.206 56.400 0.003 0.000 0.869 32 E CB 0.348 30.050 29.700 0.003 0.000 0.857 32 E HN -0.005 nan 8.360 nan 0.000 0.505 33 R N 0.000 120.502 120.500 0.003 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 33 R CA 0.000 56.102 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