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 3izr_1_d DATA FIRST_RESID 38 DATA SEQUENCE KFLRNQRYSR KHNKKSGEAE SEE 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.601 176.600 0.001 0.000 0.988 38 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 38 K CB 0.000 32.513 32.500 0.022 0.000 1.064 39 F N 3.286 123.188 119.950 -0.080 0.000 2.154 39 F HA -0.043 4.484 4.527 0.000 0.000 0.301 39 F C 1.785 177.528 175.800 -0.096 0.000 1.087 39 F CA 1.508 59.464 58.000 -0.075 0.000 1.274 39 F CB 0.087 39.057 39.000 -0.050 0.000 1.009 39 F HN -0.050 nan 8.300 nan 0.000 0.485 40 L N -0.390 120.711 121.223 -0.203 0.000 2.591 40 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 40 L C 2.162 178.839 176.870 -0.321 0.000 1.133 40 L CA 0.163 54.826 54.840 -0.295 0.000 0.880 40 L CB -0.453 41.519 42.059 -0.145 0.000 1.033 40 L HN 0.067 nan 8.230 nan 0.000 0.450 41 R N 0.201 120.483 120.500 -0.364 0.000 2.062 41 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 41 R C 2.036 177.988 176.300 -0.580 0.000 1.128 41 R CA 1.274 56.999 56.100 -0.625 0.000 0.960 41 R CB -0.357 29.483 30.300 -0.768 0.000 0.855 41 R HN 0.420 nan 8.270 nan 0.000 0.432 42 N N 0.877 119.343 118.700 -0.390 0.000 2.104 42 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 42 N C 1.749 177.099 175.510 -0.268 0.000 1.024 42 N CA 1.099 53.998 53.050 -0.253 0.000 0.853 42 N CB 0.116 38.540 38.487 -0.105 0.000 1.008 42 N HN 0.279 nan 8.380 nan 0.000 0.424 43 Q N -0.003 119.520 119.800 -0.461 0.000 2.435 43 Q HA -0.072 4.268 4.340 -0.000 0.000 0.207 43 Q C 1.727 177.601 176.000 -0.211 0.000 0.956 43 Q CA 0.506 56.086 55.803 -0.372 0.000 0.917 43 Q CB 0.254 28.646 28.738 -0.576 0.000 0.997 43 Q HN 0.205 nan 8.270 nan 0.000 0.497 44 R N -0.965 119.411 120.500 -0.206 0.000 2.075 44 R HA -0.058 4.282 4.340 -0.000 0.000 0.220 44 R C 1.568 177.909 176.300 0.068 0.000 1.118 44 R CA 1.257 57.300 56.100 -0.095 0.000 0.986 44 R CB -0.269 29.939 30.300 -0.154 0.000 0.884 44 R HN 0.182 nan 8.270 nan 0.000 0.439 45 Y N 0.881 121.105 120.300 -0.127 0.000 2.220 45 Y HA -0.072 4.477 4.550 -0.000 0.000 0.291 45 Y C 2.559 178.468 175.900 0.016 0.000 1.129 45 Y CA 1.200 59.276 58.100 -0.040 0.000 1.161 45 Y CB -1.008 37.434 38.460 -0.030 0.000 0.997 45 Y HN 0.242 nan 8.280 nan 0.000 0.522 46 S N 0.192 115.975 115.700 0.139 0.000 2.370 46 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 46 S C 2.165 176.797 174.600 0.054 0.000 1.033 46 S CA 1.441 59.686 58.200 0.075 0.000 1.011 46 S CB -0.535 62.684 63.200 0.031 0.000 0.852 46 S HN 0.453 nan 8.310 nan 0.000 0.457 47 R N 1.359 121.882 120.500 0.038 0.000 2.073 47 R HA 0.120 4.460 4.340 -0.000 0.000 0.229 47 R C 0.451 176.778 176.300 0.045 0.000 1.120 47 R CA 1.338 57.454 56.100 0.027 0.000 0.967 47 R CB 0.104 30.404 30.300 -0.000 0.000 0.862 47 R HN 0.288 nan 8.270 nan 0.000 0.436 48 K N -0.420 120.027 120.400 0.077 0.000 3.446 48 K HA 0.167 4.487 4.320 -0.000 0.000 0.168 48 K C -1.715 174.975 176.600 0.151 0.000 1.108 48 K CA -0.191 56.145 56.287 0.082 0.000 0.738 48 K CB -0.066 32.468 32.500 0.055 0.000 0.912 48 K HN 0.232 nan 8.250 nan 0.000 0.541 49 H N -1.230 117.837 119.070 -0.005 0.000 4.382 49 H HA 0.580 5.136 4.556 -0.000 0.000 0.429 49 H C -0.991 174.267 175.328 -0.117 0.000 1.194 49 H CA -0.433 55.555 56.048 -0.101 0.000 0.703 49 H CB 0.940 30.543 29.762 -0.264 0.000 1.005 49 H HN 0.142 nan 8.280 nan 0.000 0.764 50 N N 0.951 119.579 118.700 -0.121 0.000 2.314 50 N HA 0.217 4.957 4.740 -0.000 0.000 0.294 50 N C -0.132 175.311 175.510 -0.111 0.000 1.029 50 N CA -0.557 52.347 53.050 -0.243 0.000 0.845 50 N CB 2.299 40.450 38.487 -0.560 0.000 1.321 50 N HN 0.530 nan 8.380 nan 0.000 0.481 51 K N 1.147 121.504 120.400 -0.071 0.000 2.485 51 K HA -0.375 3.945 4.320 -0.000 0.000 0.213 51 K C 1.240 177.834 176.600 -0.009 0.000 0.682 51 K CA 1.892 58.158 56.287 -0.034 0.000 0.892 51 K CB -0.533 31.943 32.500 -0.040 0.000 0.376 51 K HN 0.338 nan 8.250 nan 0.000 0.994 52 K N 1.215 121.605 120.400 -0.016 0.000 2.209 52 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 52 K C 2.141 178.756 176.600 0.026 0.000 1.048 52 K CA 1.867 58.156 56.287 0.004 0.000 0.940 52 K CB -0.251 32.247 32.500 -0.004 0.000 0.729 52 K HN 0.364 nan 8.250 nan 0.000 0.451 53 S N -0.494 115.207 115.700 0.003 0.000 2.370 53 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 53 S C 1.963 176.684 174.600 0.202 0.000 1.033 53 S CA 1.348 59.589 58.200 0.068 0.000 1.011 53 S CB -0.684 62.459 63.200 -0.095 0.000 0.852 53 S HN 0.622 nan 8.310 nan 0.000 0.457 54 G N 1.104 110.003 108.800 0.167 0.000 2.422 54 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 54 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 54 G C 1.260 176.240 174.900 0.135 0.000 1.140 54 G CA 0.468 45.691 45.100 0.205 0.000 0.775 54 G HN 0.523 nan 8.290 nan 0.000 0.545 55 E N 0.609 120.864 120.200 0.092 0.000 2.028 55 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 55 E C 2.931 179.577 176.600 0.077 0.000 0.988 55 E CA 0.800 57.241 56.400 0.070 0.000 0.799 55 E CB -0.203 29.525 29.700 0.047 0.000 0.755 55 E HN 0.359 nan 8.360 nan 0.000 0.447 56 A N 1.987 124.859 122.820 0.086 0.000 1.972 56 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 56 A C 2.011 179.649 177.584 0.090 0.000 1.169 56 A CA 1.783 53.869 52.037 0.081 0.000 0.635 56 A CB -0.672 18.378 19.000 0.083 0.000 0.810 56 A HN 0.419 nan 8.150 nan 0.000 0.446 57 E N 0.193 120.467 120.200 0.122 0.000 2.418 57 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 57 E C 1.521 178.152 176.600 0.052 0.000 1.026 57 E CA 1.178 57.629 56.400 0.085 0.000 0.862 57 E CB -0.284 29.464 29.700 0.079 0.000 0.799 57 E HN 0.624 nan 8.360 nan 0.000 0.518 58 S N 0.065 115.802 115.700 0.062 0.000 2.556 58 S HA 0.095 4.565 4.470 -0.000 0.000 0.216 58 S C 1.238 175.865 174.600 0.045 0.000 0.970 58 S CA -0.248 57.985 58.200 0.055 0.000 0.912 58 S CB 0.106 63.341 63.200 0.059 0.000 0.790 58 S HN 0.265 nan 8.310 nan 0.000 0.504 59 E N 0.738 120.964 120.200 0.044 0.000 2.474 59 E HA 0.281 4.631 4.350 -0.000 0.000 0.195 59 E C 0.477 177.095 176.600 0.031 0.000 1.039 59 E CA -0.005 56.416 56.400 0.035 0.000 0.881 59 E CB 0.328 30.049 29.700 0.036 0.000 0.970 59 E HN 0.541 nan 8.360 nan 0.000 0.486 60 E N 0.000 120.219 120.200 0.032 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 56.416 56.400 0.027 0.000 0.976 60 E CB 0.000 29.719 29.700 0.032 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440