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 2ppz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSDEDFKAV FGMTRSAFAN LPLWKQQNLK KEKLLF 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 L N -0.032 121.215 121.223 0.039 0.000 2.676 2 L HA 0.295 4.656 4.340 0.034 0.000 0.262 2 L C -1.778 175.125 176.870 0.056 0.000 0.932 2 L CA -0.158 54.711 54.840 0.047 0.000 0.932 2 L CB 1.784 43.877 42.059 0.057 0.000 1.355 2 L HN -0.472 7.782 8.230 0.040 0.000 0.421 3 S N 3.109 118.834 115.700 0.043 0.000 2.569 3 S HA -0.108 4.378 4.470 0.026 0.000 0.274 3 S C 0.531 175.164 174.600 0.055 0.000 1.353 3 S CA 0.206 58.427 58.200 0.036 0.000 1.023 3 S CB 1.416 64.631 63.200 0.025 0.000 0.876 3 S HN -0.028 8.303 8.310 0.034 0.000 0.540 4 D N 1.424 121.839 120.400 0.026 0.000 2.149 4 D HA -0.308 4.334 4.640 0.004 0.000 0.198 4 D C 1.850 178.171 176.300 0.035 0.000 0.990 4 D CA 2.974 56.977 54.000 0.006 0.000 0.839 4 D CB 0.332 41.108 40.800 -0.040 0.000 0.948 4 D HN 0.405 8.782 8.370 0.011 0.000 0.460 5 E N -1.586 118.633 120.200 0.030 0.000 2.107 5 E HA -0.222 4.145 4.350 0.029 0.000 0.191 5 E C 1.959 178.594 176.600 0.059 0.000 0.982 5 E CA 2.592 59.013 56.400 0.035 0.000 0.809 5 E CB -0.762 28.949 29.700 0.019 0.000 0.756 5 E HN 0.237 8.598 8.360 0.020 0.011 0.459 6 D N -0.911 119.525 120.400 0.060 0.000 2.264 6 D HA -0.211 4.450 4.640 0.035 0.000 0.208 6 D C 1.645 177.983 176.300 0.064 0.000 0.966 6 D CA 2.262 56.292 54.000 0.051 0.000 0.864 6 D CB -0.400 40.422 40.800 0.037 0.000 0.933 6 D HN -0.030 8.282 8.370 0.053 0.090 0.499 7 F N 0.859 120.770 119.950 -0.065 0.000 2.095 7 F HA -0.413 4.059 4.527 -0.092 0.000 0.298 7 F C 1.000 176.724 175.800 -0.127 0.000 1.104 7 F CA 3.736 61.658 58.000 -0.130 0.000 1.232 7 F CB 0.215 39.084 39.000 -0.219 0.000 0.987 7 F HN -0.539 7.733 8.300 0.203 0.150 0.475 8 K N -1.179 119.330 120.400 0.182 0.000 2.288 8 K HA -0.328 4.093 4.320 0.168 0.000 0.201 8 K C 1.664 178.299 176.600 0.059 0.000 1.048 8 K CA 2.741 59.103 56.287 0.125 0.000 0.956 8 K CB -0.326 32.232 32.500 0.097 0.000 0.746 8 K HN -0.480 7.889 8.250 0.199 0.000 0.461 9 A N -0.716 122.124 122.820 0.032 0.000 1.897 9 A HA -0.101 4.227 4.320 0.013 0.000 0.215 9 A C 2.295 179.879 177.584 -0.000 0.000 1.181 9 A CA 2.702 54.746 52.037 0.013 0.000 0.620 9 A CB -0.643 18.363 19.000 0.011 0.000 0.821 9 A HN -0.755 7.254 8.150 0.041 0.166 0.443 10 V N -1.524 118.379 119.914 -0.018 0.000 2.488 10 V HA -0.302 3.806 4.120 -0.020 0.000 0.246 10 V C 2.116 178.218 176.094 0.014 0.000 1.046 10 V CA 3.152 65.439 62.300 -0.023 0.000 1.053 10 V CB -0.422 31.368 31.823 -0.055 0.000 0.679 10 V HN -0.338 7.830 8.190 -0.038 0.000 0.458 11 F N -1.254 118.535 119.950 -0.268 0.000 2.126 11 F HA -0.346 4.030 4.527 -0.252 0.000 0.299 11 F C 1.075 176.743 175.800 -0.219 0.000 1.096 11 F CA 2.255 60.096 58.000 -0.265 0.000 1.255 11 F CB 0.514 39.353 39.000 -0.267 0.000 0.997 11 F HN -0.020 8.313 8.300 0.055 0.000 0.479 12 G N -3.608 105.186 108.800 -0.010 0.000 2.299 12 G HA2 -0.432 3.500 3.960 -0.046 0.000 0.237 12 G HA3 -0.432 3.463 3.960 -0.108 0.000 0.237 12 G C -1.221 173.607 174.900 -0.120 0.000 1.027 12 G CA 0.597 45.651 45.100 -0.077 0.000 0.619 12 G HN -0.608 7.702 8.290 0.046 0.008 0.513 13 M N -0.161 119.309 119.600 -0.217 0.000 2.716 13 M HA 0.420 4.797 4.480 -0.172 0.000 0.307 13 M C -1.519 174.690 176.300 -0.151 0.000 1.223 13 M CA -1.857 53.268 55.300 -0.291 0.000 0.871 13 M CB 2.644 34.826 32.600 -0.697 0.000 1.739 13 M HN -0.620 7.430 8.290 -0.221 0.108 0.475 14 T N 3.173 117.681 114.554 -0.076 0.000 2.695 14 T HA -0.157 4.214 4.350 0.035 0.000 0.264 14 T C 0.889 175.656 174.700 0.112 0.000 0.993 14 T CA 1.242 63.360 62.100 0.030 0.000 1.248 14 T CB -0.519 68.381 68.868 0.054 0.000 0.946 14 T HN 0.174 8.366 8.240 -0.082 0.000 0.526 15 R N 7.480 128.068 120.500 0.147 0.000 2.170 15 R HA -0.451 4.133 4.340 0.408 0.000 0.242 15 R C 1.928 178.318 176.300 0.150 0.000 1.145 15 R CA 3.420 59.644 56.100 0.206 0.000 0.984 15 R CB -0.944 29.418 30.300 0.103 0.000 0.869 15 R HN 0.228 8.565 8.270 0.112 0.000 0.455 16 S N -0.697 115.061 115.700 0.096 0.000 2.355 16 S HA -0.198 4.290 4.470 0.030 0.000 0.222 16 S C 1.390 176.070 174.600 0.132 0.000 1.031 16 S CA 3.164 61.407 58.200 0.072 0.000 0.993 16 S CB -0.822 62.404 63.200 0.044 0.000 0.859 16 S HN 0.158 8.480 8.310 0.082 0.037 0.453 17 A N 1.178 124.109 122.820 0.184 0.000 1.968 17 A HA -0.006 4.604 4.320 0.156 -0.196 0.217 17 A C 2.249 180.042 177.584 0.348 0.000 1.169 17 A CA 2.193 54.365 52.037 0.225 0.000 0.638 17 A CB -0.436 18.698 19.000 0.222 0.000 0.812 17 A HN -0.681 7.487 8.150 0.167 0.083 0.446 18 F N -1.519 118.534 119.950 0.170 0.000 2.234 18 F HA -0.134 4.498 4.527 0.174 0.000 0.296 18 F C 1.752 177.684 175.800 0.220 0.000 1.089 18 F CA 1.347 59.489 58.000 0.237 0.000 1.343 18 F CB -0.024 39.242 39.000 0.444 0.000 1.040 18 F HN -0.117 8.510 8.300 0.545 0.000 0.498 19 A N -1.569 121.452 122.820 0.335 0.000 2.131 19 A HA -0.221 4.216 4.320 0.194 0.000 0.220 19 A C -0.014 177.635 177.584 0.108 0.000 1.158 19 A CA 2.180 54.316 52.037 0.166 0.000 0.665 19 A CB -0.653 18.370 19.000 0.038 0.000 0.795 19 A HN -0.059 8.185 8.150 0.338 0.109 0.460 20 N N -3.169 115.596 118.700 0.108 0.000 2.443 20 N HA -0.227 4.544 4.740 0.053 0.000 0.184 20 N C 0.041 175.580 175.510 0.048 0.000 1.037 20 N CA 1.798 54.887 53.050 0.066 0.000 0.896 20 N CB 0.023 38.548 38.487 0.063 0.000 0.959 20 N HN -0.481 7.827 8.380 0.150 0.162 0.442 21 L N 0.009 121.260 121.223 0.048 0.000 2.387 21 L HA 0.361 4.714 4.340 0.022 0.000 0.266 21 L C -2.092 174.824 176.870 0.076 0.000 1.059 21 L CA -2.854 52.003 54.840 0.029 0.000 0.801 21 L CB 0.289 42.322 42.059 -0.043 0.000 1.223 21 L HN -0.306 7.795 8.230 0.071 0.171 0.456 22 P HA 0.126 4.630 4.420 0.140 0.000 0.272 22 P C 0.387 177.793 177.300 0.177 0.000 1.240 22 P CA -0.769 62.428 63.100 0.162 0.000 0.791 22 P CB 0.903 32.745 31.700 0.236 0.000 0.978 23 L N -0.532 120.781 121.223 0.150 0.000 2.353 23 L HA -0.212 4.206 4.340 0.129 0.000 0.220 23 L C 1.552 178.459 176.870 0.061 0.000 1.133 23 L CA 2.607 57.497 54.840 0.085 0.000 0.798 23 L CB -0.185 41.871 42.059 -0.005 0.000 0.922 23 L HN 0.290 8.607 8.230 0.144 0.000 0.445 24 W N -2.513 118.805 121.300 0.030 0.000 2.321 24 W HA -0.356 4.315 4.660 0.018 0.000 0.306 24 W C 2.487 179.008 176.519 0.004 0.000 1.217 24 W CA 2.626 59.979 57.345 0.014 0.000 1.257 24 W CB -0.554 28.908 29.460 0.003 0.000 1.145 24 W HN -0.127 8.224 8.180 0.369 0.050 0.509 25 K N -2.291 118.241 120.400 0.221 0.000 2.288 25 K HA -0.258 4.120 4.320 0.097 0.000 0.201 25 K C 1.745 178.380 176.600 0.059 0.000 1.048 25 K CA 2.358 58.702 56.287 0.095 0.000 0.956 25 K CB -0.343 32.165 32.500 0.013 0.000 0.746 25 K HN -0.624 7.761 8.250 0.237 0.007 0.461 26 Q N -0.509 119.350 119.800 0.098 0.000 2.297 26 Q HA -0.270 4.133 4.340 0.104 0.000 0.204 26 Q C 2.173 178.212 176.000 0.065 0.000 0.962 26 Q CA 3.128 59.004 55.803 0.121 0.000 0.879 26 Q CB -0.306 28.569 28.738 0.228 0.000 0.947 26 Q HN -0.710 7.474 8.270 0.123 0.159 0.462 27 Q N -1.319 118.502 119.800 0.036 0.000 2.181 27 Q HA -0.367 3.966 4.340 -0.012 0.000 0.205 27 Q C 2.293 178.288 176.000 -0.007 0.000 0.980 27 Q CA 3.201 59.002 55.803 -0.003 0.000 0.862 27 Q CB -0.192 28.531 28.738 -0.025 0.000 0.905 27 Q HN -0.322 7.835 8.270 0.048 0.142 0.429 28 N N -0.132 118.571 118.700 0.004 0.000 2.251 28 N HA -0.153 4.575 4.740 -0.019 0.000 0.181 28 N C 1.681 177.172 175.510 -0.032 0.000 1.019 28 N CA 2.156 55.198 53.050 -0.013 0.000 0.862 28 N CB -0.075 38.410 38.487 -0.004 0.000 0.992 28 N HN -0.760 7.610 8.380 0.022 0.024 0.429 29 L N 0.720 121.918 121.223 -0.042 0.000 2.043 29 L HA -0.463 3.826 4.340 -0.086 0.000 0.212 29 L C 1.459 178.284 176.870 -0.075 0.000 1.075 29 L CA 3.205 57.993 54.840 -0.088 0.000 0.752 29 L CB -0.127 41.826 42.059 -0.177 0.000 0.891 29 L HN -0.665 7.549 8.230 -0.027 0.000 0.432 30 K N -1.909 118.471 120.400 -0.034 0.000 2.147 30 K HA -0.331 3.981 4.320 -0.012 0.000 0.205 30 K C 1.570 178.146 176.600 -0.039 0.000 1.049 30 K CA 2.929 59.206 56.287 -0.017 0.000 0.936 30 K CB -0.283 32.223 32.500 0.011 0.000 0.722 30 K HN -0.332 7.906 8.250 -0.013 0.005 0.446 31 K N -2.236 118.133 120.400 -0.051 0.000 2.228 31 K HA -0.160 4.116 4.320 -0.074 0.000 0.202 31 K C 1.580 178.150 176.600 -0.049 0.000 1.051 31 K CA 2.092 58.342 56.287 -0.062 0.000 0.960 31 K CB 0.060 32.519 32.500 -0.067 0.000 0.743 31 K HN -0.657 7.442 8.250 -0.046 0.124 0.458 32 E N -1.916 118.255 120.200 -0.047 0.000 2.106 32 E HA -0.159 4.169 4.350 -0.037 0.000 0.192 32 E C 1.076 177.651 176.600 -0.041 0.000 0.984 32 E CA 2.675 59.048 56.400 -0.043 0.000 0.806 32 E CB 0.161 29.831 29.700 -0.049 0.000 0.750 32 E HN -0.267 7.919 8.360 -0.050 0.144 0.458 33 K N -4.619 115.754 120.400 -0.045 0.000 2.448 33 K HA 0.057 4.358 4.320 -0.031 0.000 0.220 33 K C 0.177 176.763 176.600 -0.024 0.000 1.259 33 K CA 0.302 56.568 56.287 -0.036 0.000 0.810 33 K CB 1.526 33.999 32.500 -0.045 0.000 1.540 33 K HN -0.678 7.528 8.250 -0.050 0.014 0.434 34 L N 0.190 121.401 121.223 -0.019 0.000 2.435 34 L HA -0.147 4.197 4.340 0.008 0.000 0.258 34 L C 1.332 178.200 176.870 -0.003 0.000 1.257 34 L CA 1.058 55.898 54.840 0.001 0.000 0.823 34 L CB 0.070 42.138 42.059 0.015 0.000 1.111 34 L HN 0.019 8.232 8.230 -0.028 0.000 0.543 35 L N -1.802 119.436 121.223 0.025 0.000 2.519 35 L HA 0.065 4.389 4.340 -0.027 0.000 0.194 35 L C 0.482 177.347 176.870 -0.009 0.000 1.072 35 L CA 1.363 56.213 54.840 0.017 0.000 0.845 35 L CB 0.430 42.532 42.059 0.071 0.000 1.138 35 L HN 0.068 8.330 8.230 0.053 0.000 0.487 36 F N 0.000 119.950 119.950 0.000 0.000 2.286 36 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 36 F CA 0.000 58.000 58.000 0.001 0.000 1.383 36 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 36 F HN 0.000 8.420 8.300 0.201 0.000 0.574