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 1amc_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 4.593 4.640 -0.078 0.000 0.175 1 D C 0.000 176.387 176.300 0.145 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 2 A N 1.247 124.134 122.820 0.112 0.000 1.827 2 A HA -0.251 4.151 4.320 0.136 0.000 0.215 2 A C 0.960 178.661 177.584 0.195 0.000 1.212 2 A CA 2.952 55.071 52.037 0.136 0.000 0.624 2 A CB -0.720 18.334 19.000 0.089 0.000 0.853 2 A HN -0.065 8.127 8.150 0.069 0.000 0.450 3 E N -1.953 118.330 120.200 0.139 0.000 2.233 3 E HA -0.382 3.981 4.350 0.021 0.000 0.199 3 E C 2.319 179.029 176.600 0.183 0.000 1.004 3 E CA 2.338 58.796 56.400 0.097 0.000 0.819 3 E CB -0.730 28.987 29.700 0.028 0.000 0.738 3 E HN 0.469 8.886 8.360 0.095 0.000 0.478 4 F N 1.289 121.272 119.950 0.054 0.000 2.000 4 F HA -0.398 4.158 4.527 0.048 0.000 0.295 4 F C 1.791 177.639 175.800 0.081 0.000 1.159 4 F CA 3.420 61.453 58.000 0.056 0.000 1.171 4 F CB -0.038 38.985 39.000 0.039 0.000 0.971 4 F HN -0.311 8.097 8.300 0.409 0.138 0.479 5 R N -3.655 117.019 120.500 0.289 0.000 2.328 5 R HA -0.342 4.081 4.340 0.140 0.000 0.207 5 R C 2.631 179.011 176.300 0.134 0.000 1.056 5 R CA 2.544 58.744 56.100 0.167 0.000 1.016 5 R CB -0.588 29.796 30.300 0.139 0.000 0.872 5 R HN -0.398 8.081 8.270 0.349 0.000 0.471 6 H N 1.814 120.927 119.070 0.071 0.000 2.265 6 H HA -0.242 4.353 4.556 0.066 0.000 0.305 6 H C 1.520 176.883 175.328 0.059 0.000 1.054 6 H CA 4.004 60.076 56.048 0.041 0.000 1.296 6 H CB 0.458 30.208 29.762 -0.021 0.000 1.395 6 H HN -0.014 8.315 8.280 0.261 0.107 0.502 7 D N -2.120 118.429 120.400 0.249 0.000 2.158 7 D HA -0.358 4.467 4.640 0.308 0.000 0.197 7 D C 2.270 178.689 176.300 0.198 0.000 0.995 7 D CA 3.184 57.306 54.000 0.203 0.000 0.846 7 D CB -0.077 40.751 40.800 0.046 0.000 0.941 7 D HN -0.329 8.160 8.370 0.198 0.000 0.456 8 S N 0.410 116.165 115.700 0.091 0.000 2.378 8 S HA -0.418 4.074 4.470 0.037 0.000 0.221 8 S C 2.124 176.784 174.600 0.101 0.000 1.037 8 S CA 3.729 61.965 58.200 0.060 0.000 1.069 8 S CB -0.006 63.211 63.200 0.029 0.000 1.006 8 S HN -0.361 7.974 8.310 0.057 0.008 0.423 9 G N -1.766 107.096 108.800 0.103 0.000 2.625 9 G HA2 -0.151 3.850 3.960 0.069 0.000 0.214 9 G HA3 -0.151 3.852 3.960 0.072 0.000 0.214 9 G C 1.079 176.083 174.900 0.174 0.000 1.132 9 G CA 1.126 46.285 45.100 0.097 0.000 0.782 9 G HN -0.472 7.874 8.290 0.093 0.000 0.538 10 Y N 3.668 124.002 120.300 0.057 0.000 2.153 10 Y HA -0.317 4.252 4.550 0.033 0.000 0.289 10 Y C 1.665 177.654 175.900 0.147 0.000 1.127 10 Y CA 2.876 61.026 58.100 0.083 0.000 1.131 10 Y CB 0.236 38.773 38.460 0.128 0.000 0.995 10 Y HN -0.166 8.146 8.280 0.298 0.147 0.505 11 E N -0.247 120.064 120.200 0.185 0.000 2.076 11 E HA -0.262 4.303 4.350 0.357 0.000 0.190 11 E C 2.483 179.081 176.600 -0.002 0.000 0.979 11 E CA 3.097 59.647 56.400 0.250 0.000 0.807 11 E CB 0.070 29.930 29.700 0.267 0.000 0.761 11 E HN -0.300 8.219 8.360 0.265 0.000 0.454 12 V N -0.995 118.903 119.914 -0.026 0.000 2.392 12 V HA -0.457 3.526 4.120 -0.229 0.000 0.249 12 V C 1.240 177.257 176.094 -0.127 0.000 1.059 12 V CA 3.755 65.980 62.300 -0.125 0.000 1.051 12 V CB -0.496 31.307 31.823 -0.033 0.000 0.658 12 V HN -0.374 7.850 8.190 0.056 0.000 0.455 13 H N 0.410 119.403 119.070 -0.127 0.000 2.265 13 H HA -0.449 4.059 4.556 -0.080 0.000 0.295 13 H C 1.657 176.910 175.328 -0.124 0.000 1.084 13 H CA 4.102 60.086 56.048 -0.106 0.000 1.261 13 H CB 0.149 29.852 29.762 -0.098 0.000 1.360 13 H HN -0.320 7.818 8.280 0.102 0.204 0.487 14 H N -1.550 117.631 119.070 0.186 0.000 2.426 14 H HA -0.473 4.194 4.556 0.185 0.000 0.298 14 H C 2.241 177.600 175.328 0.052 0.000 1.107 14 H CA 3.240 59.344 56.048 0.094 0.000 1.298 14 H CB -0.230 29.504 29.762 -0.048 0.000 1.377 14 H HN -0.386 7.934 8.280 0.162 0.058 0.519 15 Q N -0.056 119.310 119.800 -0.723 0.000 2.020 15 Q HA -0.342 3.745 4.340 -0.421 0.000 0.202 15 Q C 2.314 178.296 176.000 -0.030 0.000 0.982 15 Q CA 3.453 58.999 55.803 -0.428 0.000 0.838 15 Q CB -0.242 28.293 28.738 -0.339 0.000 0.899 15 Q HN -0.077 7.570 8.270 -0.782 0.153 0.423 16 K N -0.081 120.289 120.400 -0.050 0.000 2.026 16 K HA -0.259 4.147 4.320 0.144 0.000 0.208 16 K C 2.319 178.960 176.600 0.070 0.000 1.048 16 K CA 2.860 59.159 56.287 0.020 0.000 0.929 16 K CB -0.098 32.323 32.500 -0.133 0.000 0.713 16 K HN -0.469 7.696 8.250 -0.142 0.000 0.439 17 L N -1.490 119.728 121.223 -0.008 0.000 2.265 17 L HA -0.180 4.189 4.340 0.049 0.000 0.215 17 L C 2.811 179.794 176.870 0.187 0.000 1.117 17 L CA 2.699 57.586 54.840 0.079 0.000 0.782 17 L CB -1.054 41.066 42.059 0.103 0.000 0.914 17 L HN -0.123 8.050 8.230 -0.095 0.000 0.441 18 V N -0.005 120.005 119.914 0.160 0.000 2.535 18 V HA -0.382 3.809 4.120 0.119 0.000 0.246 18 V C 1.966 178.111 176.094 0.085 0.000 1.045 18 V CA 4.149 66.519 62.300 0.116 0.000 1.058 18 V CB -0.269 31.615 31.823 0.102 0.000 0.689 18 V HN -0.147 7.974 8.190 0.130 0.147 0.461 19 F N 1.441 121.436 119.950 0.075 0.000 2.060 19 F HA -0.393 4.152 4.527 0.031 0.000 0.295 19 F C 1.418 177.266 175.800 0.081 0.000 1.120 19 F CA 4.272 62.304 58.000 0.055 0.000 1.205 19 F CB -0.038 38.983 39.000 0.034 0.000 0.986 19 F HN -0.247 8.123 8.300 0.266 0.090 0.470 20 F N 0.222 120.302 119.950 0.216 0.000 2.161 20 F HA -0.491 4.099 4.527 0.106 0.000 0.300 20 F C 1.116 176.962 175.800 0.077 0.000 1.089 20 F CA 3.301 61.365 58.000 0.107 0.000 1.282 20 F CB -0.048 38.982 39.000 0.050 0.000 1.010 20 F HN -0.071 8.525 8.300 0.492 0.000 0.485 21 A N -2.603 120.415 122.820 0.331 0.000 2.067 21 A HA -0.282 4.111 4.320 0.123 0.000 0.219 21 A C 1.955 179.527 177.584 -0.020 0.000 1.158 21 A CA 2.853 54.980 52.037 0.151 0.000 0.661 21 A CB -1.020 18.098 19.000 0.196 0.000 0.801 21 A HN -0.170 8.230 8.150 0.428 0.007 0.452 22 E N -1.484 118.712 120.200 -0.007 0.000 2.033 22 E HA -0.281 4.043 4.350 -0.043 0.000 0.189 22 E C 2.659 179.220 176.600 -0.066 0.000 0.979 22 E CA 3.111 59.488 56.400 -0.038 0.000 0.802 22 E CB -0.175 29.495 29.700 -0.050 0.000 0.763 22 E HN -0.413 7.817 8.360 0.058 0.165 0.449 23 D N 0.088 120.445 120.400 -0.073 0.000 2.084 23 D HA -0.106 4.495 4.640 -0.066 0.000 0.199 23 D C 2.516 178.673 176.300 -0.239 0.000 0.981 23 D CA 3.160 57.091 54.000 -0.114 0.000 0.841 23 D CB 0.082 40.833 40.800 -0.082 0.000 0.997 23 D HN -0.188 8.170 8.370 -0.020 0.000 0.454 24 V N -0.350 119.265 119.914 -0.499 0.000 2.343 24 V HA -0.217 3.777 4.120 -0.426 -0.129 0.247 24 V C 2.474 178.352 176.094 -0.361 0.000 1.051 24 V CA 3.082 64.996 62.300 -0.643 0.000 1.036 24 V CB -0.501 30.289 31.823 -1.723 0.000 0.654 24 V HN -0.066 7.756 8.190 -0.612 0.000 0.451 25 G N -2.231 106.397 108.800 -0.287 0.000 2.402 25 G HA2 -0.189 3.734 3.960 -0.061 0.000 0.216 25 G HA3 -0.189 3.856 3.960 -0.049 -0.115 0.216 25 G C 1.121 175.975 174.900 -0.077 0.000 1.162 25 G CA 1.756 46.796 45.100 -0.100 0.000 0.777 25 G HN -0.413 7.549 8.290 -0.355 0.114 0.539 26 S N 2.970 118.619 115.700 -0.085 0.000 2.365 26 S HA -0.342 4.102 4.470 -0.042 0.000 0.225 26 S C 1.150 175.717 174.600 -0.054 0.000 1.039 26 S CA 3.053 61.219 58.200 -0.058 0.000 1.033 26 S CB 0.108 63.276 63.200 -0.054 0.000 0.887 26 S HN -0.253 7.871 8.310 -0.106 0.122 0.447 27 N N -0.992 117.665 118.700 -0.073 0.000 2.546 27 N HA 0.089 4.805 4.740 -0.040 0.000 0.286 27 N C -1.072 174.404 175.510 -0.057 0.000 1.259 27 N CA -1.005 52.011 53.050 -0.056 0.000 0.939 27 N CB -0.313 38.140 38.487 -0.056 0.000 1.243 27 N HN -0.537 7.782 8.380 -0.102 0.000 0.511 28 K N 0.000 120.370 120.400 -0.050 0.000 2.780 28 K HA 0.000 4.301 4.320 -0.032 0.000 0.191 28 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 28 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 28 K HN 0.000 8.077 8.250 -0.048 0.144 0.543