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 1mqs_1_B DATA FIRST_RESID -4 DATA SEQUENCE GAMAGMNIKD RTSEFQQSVL SYKKRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -4 G C 0.000 174.901 174.900 0.001 0.000 0.946 -4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 -3 A N -0.694 122.127 122.820 0.002 0.000 2.883 -3 A HA 0.529 4.849 4.320 -0.000 0.000 0.238 -3 A C 0.914 178.499 177.584 0.002 0.000 1.307 -3 A CA 0.625 52.663 52.037 0.002 0.000 1.267 -3 A CB -0.775 18.226 19.000 0.002 0.000 1.294 -3 A HN 1.166 nan 8.150 nan 0.000 0.834 -2 M N -2.174 117.427 119.600 0.002 0.000 2.875 -2 M HA -0.299 4.181 4.480 -0.000 0.000 0.178 -2 M C 1.188 177.490 176.300 0.002 0.000 0.644 -2 M CA 1.648 56.950 55.300 0.002 0.000 0.665 -2 M CB -2.660 29.941 32.600 0.002 0.000 2.406 -2 M HN 1.613 nan 8.290 nan 0.000 0.333 -1 A N -0.610 122.212 122.820 0.003 0.000 2.267 -1 A HA 0.554 4.874 4.320 -0.000 0.000 0.213 -1 A C 2.034 179.620 177.584 0.004 0.000 1.192 -1 A CA 1.082 53.121 52.037 0.003 0.000 0.851 -1 A CB -0.415 18.587 19.000 0.004 0.000 0.881 -1 A HN 0.640 nan 8.150 nan 0.000 0.494 0 G N -0.516 108.285 108.800 0.003 0.000 2.408 0 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 0 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 0 G C 1.682 176.584 174.900 0.002 0.000 1.150 0 G CA 2.008 47.110 45.100 0.002 0.000 0.776 0 G HN 0.706 nan 8.290 nan 0.000 0.542 1 M N 1.233 120.835 119.600 0.002 0.000 2.195 1 M HA -0.095 4.384 4.480 -0.000 0.000 0.260 1 M C 2.261 178.564 176.300 0.004 0.000 1.066 1 M CA 2.516 57.817 55.300 0.002 0.000 1.089 1 M CB -1.408 31.193 32.600 0.003 0.000 1.377 1 M HN 0.339 nan 8.290 nan 0.000 0.411 2 N N 0.464 119.168 118.700 0.006 0.000 2.106 2 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 2 N C 1.507 177.022 175.510 0.009 0.000 1.029 2 N CA 1.671 54.726 53.050 0.008 0.000 0.848 2 N CB -0.445 38.046 38.487 0.008 0.000 1.007 2 N HN 0.568 nan 8.380 nan 0.000 0.423 3 I N 1.492 122.067 120.570 0.008 0.000 2.493 3 I HA -0.125 4.045 4.170 -0.000 0.000 0.254 3 I C 1.861 177.982 176.117 0.007 0.000 1.160 3 I CA 1.041 62.346 61.300 0.008 0.000 1.445 3 I CB -0.097 37.907 38.000 0.006 0.000 1.086 3 I HN 0.076 nan 8.210 nan 0.000 0.433 4 K N -0.361 120.041 120.400 0.004 0.000 2.062 4 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 4 K C 0.666 177.266 176.600 -0.001 0.000 1.051 4 K CA 0.623 56.909 56.287 -0.001 0.000 0.941 4 K CB -0.136 32.362 32.500 -0.003 0.000 0.719 4 K HN 0.151 nan 8.250 nan 0.000 0.440 5 D N 0.981 121.384 120.400 0.004 0.000 2.325 5 D HA 0.041 4.681 4.640 -0.000 0.000 0.251 5 D C 0.110 176.421 176.300 0.017 0.000 1.196 5 D CA 0.211 54.215 54.000 0.007 0.000 0.866 5 D CB 0.646 41.452 40.800 0.010 0.000 1.101 5 D HN 0.009 nan 8.370 nan 0.000 0.476 6 R N 2.345 122.855 120.500 0.017 0.000 2.508 6 R HA 0.094 4.434 4.340 -0.000 0.000 0.300 6 R C 1.482 177.832 176.300 0.083 0.000 0.970 6 R CA -0.192 55.934 56.100 0.043 0.000 1.102 6 R CB 0.416 30.736 30.300 0.033 0.000 1.246 6 R HN 0.353 nan 8.270 nan 0.000 0.539 7 T N 1.026 115.619 114.554 0.064 0.000 2.570 7 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 7 T C 1.900 176.704 174.700 0.173 0.000 1.071 7 T CA 2.187 64.354 62.100 0.112 0.000 1.172 7 T CB -0.132 68.778 68.868 0.069 0.000 0.864 7 T HN 0.164 nan 8.240 nan 0.000 0.421 8 S N 0.535 116.299 115.700 0.107 0.000 2.353 8 S HA -0.175 4.294 4.470 -0.000 0.000 0.222 8 S C 2.071 176.727 174.600 0.095 0.000 1.035 8 S CA 1.599 59.852 58.200 0.087 0.000 1.025 8 S CB -0.463 62.769 63.200 0.054 0.000 0.902 8 S HN 0.628 nan 8.310 nan 0.000 0.440 9 E N 0.077 120.336 120.200 0.098 0.000 2.065 9 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 9 E C 1.848 178.527 176.600 0.132 0.000 1.016 9 E CA 1.539 57.996 56.400 0.096 0.000 0.818 9 E CB -0.275 29.482 29.700 0.095 0.000 0.749 9 E HN 0.473 nan 8.360 nan 0.000 0.453 10 F N 1.676 121.639 119.950 0.022 0.000 2.011 10 F HA -0.279 4.248 4.527 0.000 0.000 0.296 10 F C 2.416 178.235 175.800 0.032 0.000 1.144 10 F CA 2.423 60.437 58.000 0.023 0.000 1.185 10 F CB -0.776 38.231 39.000 0.011 0.000 0.961 10 F HN 0.078 nan 8.300 nan 0.000 0.485 11 Q N -0.444 119.337 119.800 -0.032 0.000 2.096 11 Q HA -0.293 4.047 4.340 -0.000 0.000 0.208 11 Q C 2.054 177.967 176.000 -0.145 0.000 0.993 11 Q CA 1.867 57.575 55.803 -0.159 0.000 0.862 11 Q CB -0.602 28.152 28.738 0.027 0.000 0.915 11 Q HN 0.549 nan 8.270 nan 0.000 0.416 12 Q N -0.208 119.559 119.800 -0.055 0.000 2.439 12 Q HA -0.067 4.273 4.340 -0.000 0.000 0.211 12 Q C 1.910 177.882 176.000 -0.046 0.000 0.978 12 Q CA 0.900 56.680 55.803 -0.037 0.000 0.897 12 Q CB -0.000 28.735 28.738 -0.005 0.000 0.956 12 Q HN 0.252 nan 8.270 nan 0.000 0.483 13 S N -0.745 114.908 115.700 -0.077 0.000 2.387 13 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 13 S C 1.966 176.573 174.600 0.011 0.000 1.041 13 S CA 0.383 58.584 58.200 0.002 0.000 0.959 13 S CB 0.069 63.289 63.200 0.034 0.000 0.843 13 S HN 0.132 nan 8.310 nan 0.000 0.488 14 V N 2.402 122.167 119.914 -0.250 0.000 2.324 14 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 14 V C 2.406 178.463 176.094 -0.061 0.000 1.060 14 V CA 2.010 64.168 62.300 -0.237 0.000 1.042 14 V CB -0.610 30.950 31.823 -0.438 0.000 0.650 14 V HN 0.467 nan 8.190 nan 0.000 0.450 15 L N 0.276 121.455 121.223 -0.072 0.000 1.994 15 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 15 L C 2.783 179.638 176.870 -0.025 0.000 1.071 15 L CA 2.124 56.941 54.840 -0.038 0.000 0.745 15 L CB -0.586 41.448 42.059 -0.041 0.000 0.892 15 L HN 0.594 nan 8.230 nan 0.000 0.431 16 S N -1.216 114.461 115.700 -0.038 0.000 2.382 16 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 16 S C 1.951 176.470 174.600 -0.135 0.000 1.027 16 S CA 1.107 59.247 58.200 -0.100 0.000 0.991 16 S CB -0.923 62.184 63.200 -0.154 0.000 0.823 16 S HN 0.401 nan 8.310 nan 0.000 0.469 17 Y N 1.987 122.248 120.300 -0.066 0.000 2.421 17 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 17 Y C 2.612 178.485 175.900 -0.046 0.000 1.136 17 Y CA 1.128 59.195 58.100 -0.054 0.000 1.255 17 Y CB -0.108 38.314 38.460 -0.064 0.000 0.991 17 Y HN 0.272 nan 8.280 nan 0.000 0.552 18 K N 0.093 120.537 120.400 0.072 0.000 2.044 18 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 18 K C 1.916 178.520 176.600 0.006 0.000 1.049 18 K CA 1.021 57.328 56.287 0.033 0.000 0.945 18 K CB -0.053 32.453 32.500 0.010 0.000 0.724 18 K HN 0.213 nan 8.250 nan 0.000 0.440 19 K N 0.612 121.002 120.400 -0.017 0.000 2.103 19 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 19 K C 2.180 178.760 176.600 -0.033 0.000 1.048 19 K CA 1.375 57.645 56.287 -0.028 0.000 0.930 19 K CB -0.018 32.457 32.500 -0.041 0.000 0.716 19 K HN 0.089 nan 8.250 nan 0.000 0.444 20 R N 0.487 120.958 120.500 -0.049 0.000 2.056 20 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 20 R C 1.678 177.970 176.300 -0.013 0.000 1.149 20 R CA 1.140 57.211 56.100 -0.049 0.000 0.937 20 R CB -1.024 29.219 30.300 -0.096 0.000 0.835 20 R HN 0.260 nan 8.270 nan 0.000 0.430 21 N N 0.000 118.708 118.700 0.014 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.522 38.487 0.058 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667