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 1amb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQKLVFF AEDVGSNK 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 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 1 D C 0.000 176.388 176.300 0.147 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 A N 0.323 123.216 122.820 0.122 0.000 1.835 2 A HA -0.224 4.182 4.320 0.144 0.000 0.215 2 A C 1.221 178.933 177.584 0.214 0.000 1.199 2 A CA 2.939 55.067 52.037 0.151 0.000 0.615 2 A CB -0.896 18.175 19.000 0.118 0.000 0.838 2 A HN 0.120 8.320 8.150 0.085 0.000 0.444 3 E N -2.277 118.026 120.200 0.172 0.000 2.171 3 E HA -0.355 4.039 4.350 0.074 0.000 0.197 3 E C 2.240 178.958 176.600 0.197 0.000 0.997 3 E CA 2.331 58.810 56.400 0.131 0.000 0.810 3 E CB -0.677 29.059 29.700 0.060 0.000 0.738 3 E HN 0.452 8.891 8.360 0.132 0.000 0.467 4 F N 1.311 121.297 119.950 0.060 0.000 2.014 4 F HA -0.347 4.208 4.527 0.047 0.000 0.295 4 F C 2.023 177.873 175.800 0.082 0.000 1.145 4 F CA 3.444 61.478 58.000 0.057 0.000 1.178 4 F CB 0.002 39.026 39.000 0.039 0.000 0.972 4 F HN -0.277 8.168 8.300 0.425 0.110 0.476 5 R N -3.780 116.890 120.500 0.283 0.000 2.328 5 R HA -0.321 4.105 4.340 0.143 0.000 0.207 5 R C 2.665 179.051 176.300 0.143 0.000 1.056 5 R CA 2.441 58.641 56.100 0.168 0.000 1.016 5 R CB -0.614 29.767 30.300 0.134 0.000 0.872 5 R HN -0.255 8.212 8.270 0.328 0.000 0.471 6 H N 1.940 121.061 119.070 0.086 0.000 2.266 6 H HA -0.236 4.387 4.556 0.111 0.000 0.309 6 H C 1.631 177.015 175.328 0.093 0.000 1.054 6 H CA 4.006 60.102 56.048 0.080 0.000 1.328 6 H CB 0.508 30.289 29.762 0.031 0.000 1.407 6 H HN -0.023 8.297 8.280 0.269 0.121 0.508 7 D N -1.568 118.982 120.400 0.250 0.000 2.123 7 D HA -0.424 4.325 4.640 0.181 0.000 0.196 7 D C 2.354 178.755 176.300 0.169 0.000 0.992 7 D CA 3.489 57.576 54.000 0.144 0.000 0.833 7 D CB -0.594 40.186 40.800 -0.034 0.000 0.954 7 D HN -0.284 8.199 8.370 0.189 0.000 0.455 8 S N -0.148 115.599 115.700 0.078 0.000 2.365 8 S HA -0.322 4.168 4.470 0.034 0.000 0.221 8 S C 2.150 176.810 174.600 0.100 0.000 1.037 8 S CA 3.484 61.718 58.200 0.056 0.000 1.060 8 S CB -0.075 63.142 63.200 0.029 0.000 0.974 8 S HN -0.240 8.089 8.310 0.041 0.005 0.427 9 G N -1.848 107.013 108.800 0.102 0.000 2.625 9 G HA2 -0.171 3.822 3.960 0.054 0.000 0.214 9 G HA3 -0.171 3.825 3.960 0.059 0.000 0.214 9 G C 1.148 176.135 174.900 0.145 0.000 1.132 9 G CA 1.253 46.404 45.100 0.085 0.000 0.782 9 G HN -0.498 7.744 8.290 0.097 0.106 0.538 10 Y N 3.517 123.854 120.300 0.062 0.000 2.130 10 Y HA -0.371 4.206 4.550 0.044 0.000 0.287 10 Y C 1.599 177.590 175.900 0.151 0.000 1.124 10 Y CA 3.896 62.050 58.100 0.090 0.000 1.118 10 Y CB 0.284 38.823 38.460 0.131 0.000 0.994 10 Y HN -0.204 8.114 8.280 0.302 0.143 0.497 11 E N -0.575 119.807 120.200 0.303 0.000 2.107 11 E HA -0.296 4.367 4.350 0.522 0.000 0.191 11 E C 2.505 179.137 176.600 0.053 0.000 0.982 11 E CA 2.771 59.390 56.400 0.365 0.000 0.809 11 E CB 0.168 30.079 29.700 0.351 0.000 0.756 11 E HN -0.513 8.056 8.360 0.350 0.000 0.459 12 V N -1.271 118.644 119.914 0.002 0.000 2.392 12 V HA -0.445 3.543 4.120 -0.219 0.000 0.249 12 V C 1.357 177.371 176.094 -0.134 0.000 1.059 12 V CA 3.489 65.718 62.300 -0.119 0.000 1.051 12 V CB -0.606 31.192 31.823 -0.042 0.000 0.658 12 V HN -0.308 7.932 8.190 0.082 0.000 0.455 13 H N 0.576 119.563 119.070 -0.138 0.000 2.267 13 H HA -0.430 4.060 4.556 -0.109 0.000 0.297 13 H C 1.678 176.929 175.328 -0.128 0.000 1.080 13 H CA 4.124 60.093 56.048 -0.132 0.000 1.278 13 H CB 0.138 29.803 29.762 -0.161 0.000 1.365 13 H HN -0.324 7.796 8.280 0.092 0.215 0.489 14 H N -1.636 117.561 119.070 0.212 0.000 2.426 14 H HA -0.466 4.222 4.556 0.220 0.000 0.298 14 H C 2.275 177.657 175.328 0.090 0.000 1.107 14 H CA 3.256 59.388 56.048 0.140 0.000 1.298 14 H CB -0.258 29.529 29.762 0.042 0.000 1.377 14 H HN -0.359 7.994 8.280 0.213 0.055 0.519 15 Q N -0.007 119.391 119.800 -0.671 0.000 2.050 15 Q HA -0.314 3.826 4.340 -0.333 0.000 0.202 15 Q C 2.317 178.301 176.000 -0.025 0.000 0.980 15 Q CA 3.372 58.945 55.803 -0.383 0.000 0.840 15 Q CB -0.222 28.316 28.738 -0.334 0.000 0.898 15 Q HN -0.074 7.612 8.270 -0.694 0.168 0.424 16 K N 0.080 120.420 120.400 -0.100 0.000 2.026 16 K HA -0.259 4.068 4.320 0.011 0.000 0.208 16 K C 2.413 179.039 176.600 0.043 0.000 1.048 16 K CA 2.854 59.111 56.287 -0.051 0.000 0.929 16 K CB -0.096 32.287 32.500 -0.196 0.000 0.713 16 K HN -0.412 7.648 8.250 -0.189 0.077 0.439 17 L N -1.305 119.898 121.223 -0.032 0.000 2.131 17 L HA -0.199 4.149 4.340 0.013 0.000 0.210 17 L C 2.552 179.529 176.870 0.178 0.000 1.092 17 L CA 2.804 57.674 54.840 0.051 0.000 0.759 17 L CB -0.944 41.152 42.059 0.062 0.000 0.903 17 L HN -0.174 7.977 8.230 -0.131 0.000 0.435 18 V N -0.295 119.732 119.914 0.187 0.000 2.719 18 V HA -0.383 3.829 4.120 0.153 0.000 0.252 18 V C 1.988 178.164 176.094 0.135 0.000 1.065 18 V CA 4.294 66.697 62.300 0.173 0.000 1.086 18 V CB -0.193 31.755 31.823 0.209 0.000 0.700 18 V HN -0.152 8.020 8.190 0.166 0.117 0.467 19 F N 1.264 121.256 119.950 0.071 0.000 2.259 19 F HA -0.338 4.205 4.527 0.027 0.000 0.298 19 F C 1.194 177.037 175.800 0.072 0.000 1.088 19 F CA 4.364 62.392 58.000 0.047 0.000 1.358 19 F CB 0.445 39.456 39.000 0.018 0.000 1.040 19 F HN -0.229 8.149 8.300 0.339 0.126 0.505 20 F N 1.082 121.128 119.950 0.160 0.000 2.163 20 F HA -0.369 4.222 4.527 0.106 0.000 0.297 20 F C 0.723 176.544 175.800 0.036 0.000 1.094 20 F CA 2.962 61.013 58.000 0.085 0.000 1.290 20 F CB 0.210 39.238 39.000 0.047 0.000 1.017 20 F HN -0.102 8.441 8.300 0.431 0.015 0.483 21 A N -1.674 121.344 122.820 0.330 0.000 2.014 21 A HA -0.270 4.147 4.320 0.163 0.000 0.218 21 A C 1.964 179.528 177.584 -0.032 0.000 1.163 21 A CA 2.863 54.998 52.037 0.163 0.000 0.652 21 A CB -0.892 18.224 19.000 0.192 0.000 0.808 21 A HN -0.215 8.172 8.150 0.394 0.000 0.449 22 E N -1.964 118.193 120.200 -0.071 0.000 2.076 22 E HA -0.290 3.993 4.350 -0.111 0.000 0.190 22 E C 2.643 179.142 176.600 -0.169 0.000 0.979 22 E CA 3.183 59.495 56.400 -0.147 0.000 0.807 22 E CB -0.090 29.453 29.700 -0.263 0.000 0.761 22 E HN -0.408 7.813 8.360 -0.029 0.122 0.454 23 D N 0.237 120.526 120.400 -0.185 0.000 2.165 23 D HA -0.061 4.497 4.640 -0.138 0.000 0.213 23 D C 2.303 178.452 176.300 -0.252 0.000 0.983 23 D CA 3.147 57.042 54.000 -0.174 0.000 0.881 23 D CB 0.040 40.776 40.800 -0.108 0.000 1.028 23 D HN -0.400 7.871 8.370 -0.165 0.000 0.457 24 V N -0.368 119.264 119.914 -0.469 0.000 2.282 24 V HA -0.309 3.644 4.120 -0.435 -0.094 0.249 24 V C 2.459 178.364 176.094 -0.315 0.000 1.057 24 V CA 3.287 65.230 62.300 -0.594 0.000 1.032 24 V CB -0.870 30.020 31.823 -1.554 0.000 0.645 24 V HN -0.060 7.791 8.190 -0.564 0.000 0.447 25 G N -2.619 106.039 108.800 -0.237 0.000 2.402 25 G HA2 -0.237 3.686 3.960 -0.061 0.000 0.216 25 G HA3 -0.237 3.861 3.960 -0.054 -0.170 0.216 25 G C 1.079 175.927 174.900 -0.087 0.000 1.162 25 G CA 1.443 46.486 45.100 -0.095 0.000 0.777 25 G HN -0.409 7.594 8.290 -0.282 0.118 0.539 26 S N 3.699 119.336 115.700 -0.104 0.000 2.378 26 S HA -0.221 4.209 4.470 -0.067 0.000 0.229 26 S C 0.930 175.488 174.600 -0.070 0.000 1.052 26 S CA 2.711 60.861 58.200 -0.083 0.000 1.084 26 S CB 0.079 63.224 63.200 -0.093 0.000 0.950 26 S HN -0.223 7.822 8.310 -0.129 0.188 0.440 27 N N -0.114 118.535 118.700 -0.084 0.000 2.839 27 N HA 0.076 4.786 4.740 -0.050 0.000 0.314 27 N C -0.774 174.698 175.510 -0.063 0.000 1.449 27 N CA -0.801 52.210 53.050 -0.065 0.000 1.050 27 N CB -0.975 37.474 38.487 -0.065 0.000 1.364 27 N HN -0.424 7.894 8.380 -0.112 -0.006 0.512 28 K N 0.000 120.368 120.400 -0.054 0.000 2.780 28 K HA 0.000 4.297 4.320 -0.038 0.000 0.191 28 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 28 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 28 K HN 0.000 8.154 8.250 -0.052 0.065 0.543