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 3bz2_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEVNQLGLIA TALFVLVPSV FLIILYVQTE SQQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 E N 1.529 121.726 120.200 -0.005 0.000 2.354 2 E HA 0.349 4.699 4.350 0.000 0.000 0.252 2 E C -0.686 175.910 176.600 -0.007 0.000 1.330 2 E CA -0.370 56.027 56.400 -0.005 0.000 1.658 2 E CB -0.334 29.363 29.700 -0.005 0.000 1.460 2 E HN 0.424 nan 8.360 nan 0.000 0.435 3 V N -1.008 118.901 119.914 -0.007 0.000 3.596 3 V HA 0.388 4.508 4.120 0.000 0.000 0.288 3 V C 0.633 176.722 176.094 -0.008 0.000 1.021 3 V CA -1.150 61.145 62.300 -0.009 0.000 1.020 3 V CB 0.777 32.593 31.823 -0.010 0.000 1.243 3 V HN 0.252 nan 8.190 nan 0.000 0.433 4 N N 0.174 118.868 118.700 -0.010 0.000 2.514 4 N HA 0.175 4.915 4.740 0.000 0.000 0.277 4 N C 0.675 176.181 175.510 -0.007 0.000 1.126 4 N CA 0.236 53.281 53.050 -0.009 0.000 0.978 4 N CB 1.423 39.903 38.487 -0.012 0.000 1.106 4 N HN 0.802 nan 8.380 nan 0.000 0.461 5 Q N 2.252 122.050 119.800 -0.004 0.000 2.119 5 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 5 Q C 1.192 177.192 176.000 -0.000 0.000 0.972 5 Q CA 1.177 56.979 55.803 -0.002 0.000 0.847 5 Q CB 0.154 28.892 28.738 -0.000 0.000 0.903 5 Q HN 0.649 nan 8.270 nan 0.000 0.433 6 L N -0.825 120.397 121.223 -0.000 0.000 2.554 6 L HA 0.098 4.438 4.340 0.000 0.000 0.226 6 L C 2.159 179.030 176.870 0.001 0.000 1.137 6 L CA 0.244 55.086 54.840 0.003 0.000 0.863 6 L CB -0.434 41.627 42.059 0.005 0.000 0.985 6 L HN 0.235 nan 8.230 nan 0.000 0.451 7 G N 1.152 109.948 108.800 -0.006 0.000 2.513 7 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 7 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 7 G C 1.535 176.430 174.900 -0.009 0.000 1.160 7 G CA 0.990 46.081 45.100 -0.014 0.000 0.767 7 G HN 0.232 nan 8.290 nan 0.000 0.571 8 L N 0.560 121.782 121.223 -0.002 0.000 1.989 8 L HA 0.053 4.393 4.340 0.000 0.000 0.211 8 L C 2.618 179.497 176.870 0.015 0.000 1.071 8 L CA 1.661 56.504 54.840 0.004 0.000 0.749 8 L CB -0.373 41.690 42.059 0.005 0.000 0.890 8 L HN 0.304 nan 8.230 nan 0.000 0.431 9 I N -1.136 119.444 120.570 0.017 0.000 2.394 9 I HA -0.238 3.932 4.170 0.000 0.000 0.251 9 I C 2.271 178.413 176.117 0.042 0.000 1.136 9 I CA 1.187 62.503 61.300 0.027 0.000 1.425 9 I CB -0.107 37.907 38.000 0.023 0.000 1.079 9 I HN 0.350 nan 8.210 nan 0.000 0.425 10 A N -0.161 122.680 122.820 0.035 0.000 1.930 10 A HA -0.172 4.148 4.320 0.000 0.000 0.217 10 A C 2.255 179.886 177.584 0.078 0.000 1.175 10 A CA 2.251 54.319 52.037 0.052 0.000 0.627 10 A CB -1.011 18.000 19.000 0.018 0.000 0.815 10 A HN 0.435 nan 8.150 nan 0.000 0.443 11 T N -0.039 114.536 114.554 0.035 0.000 2.857 11 T HA 0.112 4.462 4.350 0.000 0.000 0.266 11 T C 2.235 176.998 174.700 0.105 0.000 1.048 11 T CA 1.233 63.355 62.100 0.037 0.000 1.139 11 T CB -0.329 68.532 68.868 -0.012 0.000 0.874 11 T HN 0.559 nan 8.240 nan 0.000 0.455 12 A N 1.561 124.426 122.820 0.076 0.000 1.858 12 A HA 0.029 4.349 4.320 0.000 0.000 0.216 12 A C 2.241 179.879 177.584 0.091 0.000 1.190 12 A CA 1.189 53.269 52.037 0.072 0.000 0.617 12 A CB -0.894 18.134 19.000 0.047 0.000 0.827 12 A HN 0.457 nan 8.150 nan 0.000 0.443 13 L N -2.069 119.209 121.223 0.092 0.000 2.201 13 L HA -0.107 4.233 4.340 0.000 0.000 0.212 13 L C 2.413 179.344 176.870 0.101 0.000 1.105 13 L CA 1.065 55.952 54.840 0.078 0.000 0.775 13 L CB -0.441 41.655 42.059 0.062 0.000 0.913 13 L HN 0.522 nan 8.230 nan 0.000 0.440 14 F N -0.209 119.743 119.950 0.003 0.000 2.293 14 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 14 F C 2.038 177.842 175.800 0.006 0.000 1.086 14 F CA 1.080 59.081 58.000 0.001 0.000 1.375 14 F CB 0.202 39.202 39.000 -0.001 0.000 1.045 14 F HN -0.247 nan 8.300 nan 0.000 0.516 15 V N -0.097 119.948 119.914 0.219 0.000 2.436 15 V HA -0.175 3.945 4.120 0.000 0.000 0.240 15 V C 2.271 178.394 176.094 0.048 0.000 1.040 15 V CA 1.150 63.529 62.300 0.132 0.000 1.052 15 V CB -0.478 31.424 31.823 0.132 0.000 0.707 15 V HN 0.234 nan 8.190 nan 0.000 0.469 16 L N -0.146 121.107 121.223 0.050 0.000 1.943 16 L HA -0.197 4.143 4.340 0.000 0.000 0.215 16 L C 2.549 179.431 176.870 0.020 0.000 1.074 16 L CA 1.700 56.560 54.840 0.033 0.000 0.759 16 L CB -0.833 41.247 42.059 0.034 0.000 0.888 16 L HN 0.175 nan 8.230 nan 0.000 0.433 17 V N 0.531 120.446 119.914 0.002 0.000 2.222 17 V HA -0.264 3.856 4.120 0.000 0.000 0.252 17 V C -0.103 175.993 176.094 0.003 0.000 1.060 17 V CA 2.795 65.090 62.300 -0.009 0.000 1.027 17 V CB -1.950 29.846 31.823 -0.045 0.000 0.644 17 V HN 0.427 nan 8.190 nan 0.000 0.448 18 P HA -0.061 nan 4.420 nan 0.000 0.221 18 P C 1.792 179.160 177.300 0.114 0.000 1.150 18 P CA 1.538 64.636 63.100 -0.003 0.000 0.800 18 P CB -0.035 31.583 31.700 -0.137 0.000 0.787 19 S N 0.021 115.754 115.700 0.055 0.000 2.368 19 S HA -0.072 4.398 4.470 0.000 0.000 0.224 19 S C 2.142 176.783 174.600 0.068 0.000 1.029 19 S CA 0.913 59.147 58.200 0.056 0.000 0.988 19 S CB -1.188 62.032 63.200 0.032 0.000 0.838 19 S HN -0.030 nan 8.310 nan 0.000 0.462 20 V N 1.647 121.605 119.914 0.073 0.000 2.392 20 V HA -0.171 3.949 4.120 0.000 0.000 0.249 20 V C 1.828 177.984 176.094 0.104 0.000 1.059 20 V CA 1.760 64.102 62.300 0.071 0.000 1.051 20 V CB -0.683 31.177 31.823 0.063 0.000 0.658 20 V HN 0.512 nan 8.190 nan 0.000 0.455 21 F N 0.605 120.548 119.950 -0.012 0.000 2.014 21 F HA -0.201 4.326 4.527 -0.001 0.000 0.295 21 F C 2.105 177.909 175.800 0.007 0.000 1.145 21 F CA 1.949 59.943 58.000 -0.009 0.000 1.178 21 F CB -0.679 38.307 39.000 -0.025 0.000 0.972 21 F HN 0.026 nan 8.300 nan 0.000 0.476 22 L N 0.464 121.615 121.223 -0.119 0.000 1.991 22 L HA -0.326 4.014 4.340 0.000 0.000 0.221 22 L C 2.608 179.388 176.870 -0.151 0.000 1.079 22 L CA 2.175 56.876 54.840 -0.232 0.000 0.778 22 L CB -1.131 40.915 42.059 -0.021 0.000 0.893 22 L HN 0.298 nan 8.230 nan 0.000 0.437 23 I N -0.177 120.365 120.570 -0.047 0.000 2.194 23 I HA -0.358 3.812 4.170 0.000 0.000 0.246 23 I C 2.545 178.665 176.117 0.005 0.000 1.093 23 I CA 1.637 62.944 61.300 0.012 0.000 1.355 23 I CB -0.347 37.665 38.000 0.020 0.000 1.046 23 I HN 0.246 nan 8.210 nan 0.000 0.413 24 I N 0.496 121.034 120.570 -0.053 0.000 2.208 24 I HA -0.319 3.851 4.170 0.000 0.000 0.245 24 I C 2.492 178.550 176.117 -0.099 0.000 1.097 24 I CA 1.534 62.797 61.300 -0.061 0.000 1.363 24 I CB -0.274 37.692 38.000 -0.056 0.000 1.051 24 I HN 0.239 nan 8.210 nan 0.000 0.413 25 L N -0.607 120.502 121.223 -0.190 0.000 1.973 25 L HA -0.261 4.079 4.340 0.000 0.000 0.208 25 L C 2.733 179.550 176.870 -0.090 0.000 1.073 25 L CA 1.639 56.369 54.840 -0.183 0.000 0.746 25 L CB -1.131 40.745 42.059 -0.305 0.000 0.891 25 L HN 0.194 nan 8.230 nan 0.000 0.433 26 Y N 0.839 121.052 120.300 -0.145 0.000 2.096 26 Y HA -0.317 4.234 4.550 0.001 0.000 0.278 26 Y C 2.434 178.293 175.900 -0.069 0.000 1.192 26 Y CA 2.032 60.077 58.100 -0.092 0.000 1.143 26 Y CB -0.564 37.850 38.460 -0.076 0.000 0.963 26 Y HN -0.148 nan 8.280 nan 0.000 0.505 27 V N 0.991 120.850 119.914 -0.092 0.000 2.358 27 V HA -0.328 3.792 4.120 0.000 0.000 0.246 27 V C 2.351 178.330 176.094 -0.192 0.000 1.047 27 V CA 2.207 64.404 62.300 -0.172 0.000 1.035 27 V CB -0.851 30.961 31.823 -0.017 0.000 0.658 27 V HN 0.666 nan 8.190 nan 0.000 0.452 28 Q N -0.415 119.303 119.800 -0.137 0.000 2.230 28 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 28 Q C 1.789 177.706 176.000 -0.139 0.000 0.963 28 Q CA 2.214 57.947 55.803 -0.115 0.000 0.866 28 Q CB -0.920 27.768 28.738 -0.083 0.000 0.931 28 Q HN 0.487 nan 8.270 nan 0.000 0.452 29 T N 0.734 115.178 114.554 -0.183 0.000 2.643 29 T HA -0.148 4.202 4.350 0.000 0.000 0.256 29 T C 1.457 176.024 174.700 -0.223 0.000 1.061 29 T CA 1.256 63.250 62.100 -0.177 0.000 1.163 29 T CB -0.501 68.260 68.868 -0.178 0.000 0.865 29 T HN 0.433 nan 8.240 nan 0.000 0.407 30 E N 1.749 121.717 120.200 -0.386 0.000 2.197 30 E HA -0.178 4.172 4.350 0.000 0.000 0.205 30 E C 1.919 178.392 176.600 -0.213 0.000 1.029 30 E CA 1.859 58.027 56.400 -0.386 0.000 0.828 30 E CB -0.353 28.946 29.700 -0.668 0.000 0.737 30 E HN 0.577 nan 8.360 nan 0.000 0.464 31 S N -0.767 114.828 115.700 -0.174 0.000 2.634 31 S HA 0.112 4.582 4.470 0.000 0.000 0.221 31 S C 0.237 174.788 174.600 -0.082 0.000 0.952 31 S CA -0.473 57.662 58.200 -0.108 0.000 0.930 31 S CB -0.037 63.110 63.200 -0.089 0.000 0.780 31 S HN 0.175 nan 8.310 nan 0.000 0.498 32 Q N 2.260 122.008 119.800 -0.087 0.000 2.293 32 Q HA 0.178 4.518 4.340 0.000 0.000 0.263 32 Q C 0.118 176.087 176.000 -0.052 0.000 1.002 32 Q CA -0.198 55.567 55.803 -0.063 0.000 0.910 32 Q CB 0.706 29.407 28.738 -0.062 0.000 1.185 32 Q HN 0.571 nan 8.270 nan 0.000 0.401 33 Q N 2.544 122.320 119.800 -0.040 0.000 2.523 33 Q HA -0.120 4.220 4.340 0.000 0.000 0.283 33 Q C -0.136 175.846 176.000 -0.029 0.000 1.140 33 Q CA 0.211 55.994 55.803 -0.032 0.000 0.981 33 Q CB 0.531 29.254 28.738 -0.025 0.000 1.310 33 Q HN 0.491 nan 8.270 nan 0.000 0.483 34 K N 0.000 120.385 120.400 -0.024 0.000 2.780 34 K HA 0.000 4.320 4.320 0.000 0.000 0.191 34 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 34 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 34 K HN 0.000 nan 8.250 nan 0.000 0.543