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 2k84_1_A DATA FIRST_RESID 22 DATA SEQUENCE LYPDLSEIKK EYNVKEKDQV EDLNLDSLWE 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 22 L HA 0.000 4.279 4.340 -0.101 0.000 0.249 22 L C 0.000 176.931 176.870 0.102 0.000 1.165 22 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 22 L CB 0.000 41.878 42.059 -0.302 0.000 0.961 23 Y N -2.767 117.534 120.300 0.002 0.000 2.511 23 Y HA -0.287 4.264 4.550 0.002 0.000 0.344 23 Y C -1.793 174.109 175.900 0.003 0.000 1.692 23 Y CA -0.875 57.227 58.100 0.002 0.000 1.422 23 Y CB -1.149 37.313 38.460 0.002 0.000 2.058 23 Y HN -0.142 7.809 8.280 -0.549 0.000 0.257 24 P HA -0.028 4.432 4.420 0.067 0.000 0.280 24 P C -1.179 176.172 177.300 0.086 0.000 1.278 24 P CA -0.351 62.805 63.100 0.094 0.000 0.787 24 P CB 0.510 32.255 31.700 0.075 0.000 1.163 25 D N -1.646 118.788 120.400 0.056 0.000 2.348 25 D HA -0.157 4.514 4.640 0.050 0.000 0.216 25 D C 0.209 176.533 176.300 0.041 0.000 0.970 25 D CA 0.989 55.017 54.000 0.047 0.000 0.889 25 D CB 0.153 40.975 40.800 0.037 0.000 0.912 25 D HN -0.107 8.292 8.370 0.048 0.000 0.524 26 L N -4.334 116.913 121.223 0.040 0.000 4.813 26 L HA -0.463 3.891 4.340 0.023 0.000 0.434 26 L C -0.745 176.138 176.870 0.021 0.000 1.106 26 L CA 1.744 56.599 54.840 0.024 0.000 0.991 26 L CB -0.727 41.337 42.059 0.008 0.000 2.005 26 L HN -0.236 7.952 8.230 0.048 0.070 0.817 27 S N -0.793 114.924 115.700 0.030 0.000 3.066 27 S HA -0.031 4.457 4.470 0.030 0.000 0.235 27 S C 0.139 174.762 174.600 0.037 0.000 0.995 27 S CA 0.335 58.556 58.200 0.036 0.000 0.835 27 S CB 0.754 63.983 63.200 0.048 0.000 0.814 27 S HN -0.479 7.739 8.310 0.033 0.112 0.594 28 E N 0.513 120.736 120.200 0.039 0.000 2.346 28 E HA -0.218 4.154 4.350 0.037 0.000 0.236 28 E C -1.472 175.151 176.600 0.037 0.000 1.404 28 E CA 1.398 57.819 56.400 0.036 0.000 0.707 28 E CB -1.638 28.079 29.700 0.028 0.000 1.191 28 E HN 0.093 8.476 8.360 0.038 0.000 0.382 29 I N -9.779 110.820 120.570 0.049 0.000 2.361 29 I HA -0.015 4.193 4.170 0.064 0.000 0.311 29 I C -2.082 174.065 176.117 0.050 0.000 1.660 29 I CA -0.287 61.040 61.300 0.045 0.000 0.753 29 I CB 0.900 38.908 38.000 0.012 0.000 1.907 29 I HN -0.524 7.635 8.210 0.060 0.087 0.564 30 K N -0.826 119.656 120.400 0.136 0.000 1.960 30 K HA -0.010 4.506 4.320 0.327 0.000 0.118 30 K C -0.486 176.275 176.600 0.269 0.000 2.331 30 K CA 1.336 57.767 56.287 0.241 0.000 1.182 30 K CB 0.977 33.546 32.500 0.115 0.000 2.595 30 K HN -0.237 8.096 8.250 0.138 0.000 0.428 31 K N 0.838 121.316 120.400 0.131 0.000 1.991 31 K HA -0.259 4.093 4.320 0.054 0.000 0.207 31 K C 0.973 177.605 176.600 0.054 0.000 1.045 31 K CA 3.253 59.582 56.287 0.070 0.000 0.937 31 K CB -0.188 32.340 32.500 0.047 0.000 0.720 31 K HN -0.029 8.353 8.250 0.105 -0.068 0.438 32 E N -2.910 117.333 120.200 0.071 0.000 2.204 32 E HA -0.274 4.093 4.350 0.028 0.000 0.195 32 E C 2.132 178.781 176.600 0.081 0.000 0.990 32 E CA 2.704 59.139 56.400 0.058 0.000 0.821 32 E CB -0.452 29.283 29.700 0.059 0.000 0.750 32 E HN 0.435 8.842 8.360 0.078 0.000 0.477 33 Y N -0.916 119.382 120.300 -0.004 0.000 2.420 33 Y HA -0.117 4.430 4.550 -0.005 0.000 0.292 33 Y C 0.399 176.296 175.900 -0.005 0.000 1.119 33 Y CA 2.128 60.226 58.100 -0.004 0.000 1.229 33 Y CB -0.203 38.255 38.460 -0.003 0.000 1.026 33 Y HN -0.220 8.202 8.280 0.234 -0.002 0.554 34 N N -2.504 116.080 118.700 -0.193 0.000 2.422 34 N HA -0.092 4.353 4.740 -0.493 0.000 0.181 34 N C 0.405 175.814 175.510 -0.169 0.000 1.080 34 N CA 2.070 54.963 53.050 -0.262 0.000 0.893 34 N CB 0.374 38.813 38.487 -0.079 0.000 0.973 34 N HN -0.492 7.697 8.380 0.028 0.208 0.456 35 V N -0.931 118.920 119.914 -0.105 0.000 3.212 35 V HA 0.076 4.150 4.120 -0.078 0.000 0.244 35 V C 0.831 176.881 176.094 -0.074 0.000 1.151 35 V CA 1.683 63.940 62.300 -0.072 0.000 1.119 35 V CB 0.769 32.571 31.823 -0.035 0.000 0.838 35 V HN 0.168 8.140 8.190 -0.074 0.174 0.470 36 K N 0.868 121.227 120.400 -0.068 0.000 2.211 36 K HA -0.246 4.054 4.320 -0.034 0.000 0.204 36 K C 1.393 177.949 176.600 -0.072 0.000 1.047 36 K CA 2.819 59.076 56.287 -0.049 0.000 0.935 36 K CB -0.953 31.538 32.500 -0.015 0.000 0.728 36 K HN 0.106 8.208 8.250 -0.062 0.111 0.452 37 E N -2.231 117.894 120.200 -0.125 0.000 2.285 37 E HA -0.124 4.169 4.350 -0.095 0.000 0.194 37 E C 0.413 176.955 176.600 -0.098 0.000 0.997 37 E CA 1.768 58.092 56.400 -0.127 0.000 0.845 37 E CB -0.090 29.488 29.700 -0.204 0.000 0.782 37 E HN -0.113 8.108 8.360 -0.167 0.039 0.491 38 K N -0.265 120.079 120.400 -0.094 0.000 2.276 38 K HA 0.004 4.279 4.320 -0.074 0.000 0.198 38 K C 1.010 177.570 176.600 -0.067 0.000 1.052 38 K CA 1.625 57.866 56.287 -0.077 0.000 0.984 38 K CB 1.319 33.774 32.500 -0.074 0.000 0.836 38 K HN -0.299 7.699 8.250 -0.102 0.191 0.490 39 D N -0.473 119.890 120.400 -0.061 0.000 2.371 39 D HA -0.072 4.785 4.640 -0.057 -0.251 0.234 39 D C 0.393 176.662 176.300 -0.051 0.000 1.049 39 D CA 1.891 55.860 54.000 -0.053 0.000 0.907 39 D CB 0.112 40.888 40.800 -0.040 0.000 0.891 39 D HN 0.607 8.717 8.370 -0.065 0.221 0.531 40 Q N -5.540 114.228 119.800 -0.054 0.000 2.140 40 Q HA 0.144 4.458 4.340 -0.044 0.000 0.227 40 Q C -0.620 175.349 176.000 -0.052 0.000 0.798 40 Q CA 0.544 56.319 55.803 -0.047 0.000 0.987 40 Q CB 1.036 29.751 28.738 -0.039 0.000 1.161 40 Q HN -0.021 8.137 8.270 -0.060 0.076 0.480 41 V N -0.385 119.492 119.914 -0.061 0.000 3.137 41 V HA 0.027 4.114 4.120 -0.054 0.000 0.236 41 V C 1.240 177.289 176.094 -0.075 0.000 1.260 41 V CA 1.362 63.625 62.300 -0.061 0.000 1.244 41 V CB 2.456 34.246 31.823 -0.055 0.000 1.016 41 V HN -0.247 7.777 8.190 -0.065 0.127 0.477 42 E N 1.585 121.737 120.200 -0.081 0.000 2.208 42 E HA -0.529 3.769 4.350 -0.086 0.000 0.202 42 E C 1.913 178.432 176.600 -0.135 0.000 1.014 42 E CA 3.690 60.032 56.400 -0.097 0.000 0.819 42 E CB -0.885 28.759 29.700 -0.094 0.000 0.735 42 E HN -0.305 8.011 8.360 -0.075 0.000 0.469 43 D N -0.493 119.822 120.400 -0.142 0.000 2.092 43 D HA -0.242 4.230 4.640 -0.281 0.000 0.193 43 D C 1.699 177.890 176.300 -0.181 0.000 0.994 43 D CA 3.719 57.602 54.000 -0.196 0.000 0.828 43 D CB -0.132 40.581 40.800 -0.145 0.000 0.963 43 D HN 0.077 8.347 8.370 -0.114 0.031 0.450 44 L N -2.963 118.195 121.223 -0.109 0.000 2.737 44 L HA -0.169 4.192 4.340 -0.067 -0.061 0.246 44 L C 0.176 177.005 176.870 -0.068 0.000 1.153 44 L CA 1.608 56.405 54.840 -0.072 0.000 0.920 44 L CB -0.554 41.479 42.059 -0.043 0.000 1.090 44 L HN -0.203 7.882 8.230 -0.093 0.090 0.430 45 N N -1.457 117.183 118.700 -0.100 0.000 2.249 45 N HA 0.031 4.740 4.740 -0.052 0.000 0.239 45 N C -0.337 175.108 175.510 -0.108 0.000 1.185 45 N CA 0.539 53.541 53.050 -0.080 0.000 0.825 45 N CB 2.759 41.206 38.487 -0.068 0.000 1.372 45 N HN -0.549 7.496 8.380 -0.139 0.252 0.472 46 L N -0.302 120.806 121.223 -0.191 0.000 3.083 46 L HA 0.194 4.425 4.340 -0.182 0.000 0.286 46 L C -1.405 175.102 176.870 -0.605 0.000 1.307 46 L CA 0.221 54.899 54.840 -0.270 0.000 0.897 46 L CB 0.614 42.542 42.059 -0.218 0.000 1.306 46 L HN 0.194 8.102 8.230 -0.203 0.200 0.569 47 D N -2.405 117.614 120.400 -0.635 0.000 1.729 47 D HA -0.018 2.894 4.640 -2.880 0.000 0.797 47 D C 0.129 176.244 176.300 -0.309 0.000 0.500 47 D CA 1.588 54.867 54.000 -1.201 0.000 1.326 47 D CB 0.771 41.039 40.800 -0.887 0.000 1.139 47 D HN -0.516 7.585 8.370 -0.337 0.067 0.378 48 S N 0.072 115.707 115.700 -0.108 0.000 2.446 48 S HA -0.103 4.421 4.470 0.090 0.000 0.225 48 S C 1.093 175.763 174.600 0.116 0.000 1.016 48 S CA 2.573 60.798 58.200 0.042 0.000 0.943 48 S CB 0.136 63.337 63.200 0.001 0.000 0.786 48 S HN 0.016 8.226 8.310 -0.166 0.000 0.508 49 L N -4.432 116.854 121.223 0.104 0.000 2.741 49 L HA 0.450 4.858 4.340 0.113 0.000 0.237 49 L C -0.376 176.631 176.870 0.229 0.000 1.178 49 L CA -0.244 54.673 54.840 0.128 0.000 0.973 49 L CB -0.254 41.846 42.059 0.068 0.000 1.255 49 L HN -0.196 8.055 8.230 0.036 0.000 0.498 50 W N -1.437 119.862 121.300 -0.002 0.000 2.871 50 W HA 0.295 4.954 4.660 -0.002 0.000 0.340 50 W C -0.536 175.982 176.519 -0.002 0.000 1.058 50 W CA -1.012 56.332 57.345 -0.002 0.000 1.633 50 W CB 0.326 29.785 29.460 -0.002 0.000 1.067 50 W HN -0.424 7.866 8.180 0.505 0.193 0.554 51 E N 0.000 120.427 120.200 0.378 0.000 2.725 51 E HA 0.000 4.298 4.350 -0.086 0.000 0.291 51 E CA 0.000 56.473 56.400 0.121 0.000 0.976 51 E CB 0.000 29.841 29.700 0.236 0.000 0.812 51 E HN 0.000 8.608 8.360 0.509 0.057 0.440