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 3mls_1_Q DATA FIRST_RESID 1 DATA SEQUENCE AcQAFYASSP RKSIHIGAcA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 c N 0.997 119.565 118.600 -0.054 0.000 2.644 2 c HA 0.389 4.959 4.570 -0.000 0.000 0.417 2 c C 1.081 175.091 174.090 -0.133 0.000 1.304 2 c CA 0.467 56.753 56.329 -0.071 0.000 2.035 2 c CB 0.283 42.744 42.510 -0.082 0.000 2.673 2 c HN 0.717 nan 8.230 nan 0.000 0.602 3 Q N 1.889 121.620 119.800 -0.114 0.000 2.647 3 Q HA 0.436 4.776 4.340 -0.000 0.000 0.400 3 Q C -0.327 175.499 176.000 -0.291 0.000 0.959 3 Q CA -0.057 55.646 55.803 -0.166 0.000 1.079 3 Q CB 0.740 29.509 28.738 0.052 0.000 1.351 3 Q HN 0.790 nan 8.270 nan 0.000 0.411 4 A N 0.855 123.346 122.820 -0.548 0.000 2.324 4 A HA 0.820 5.140 4.320 -0.000 0.000 0.330 4 A C -1.075 175.967 177.584 -0.903 0.000 1.165 4 A CA -0.315 51.352 52.037 -0.616 0.000 0.813 4 A CB 0.647 19.373 19.000 -0.456 0.000 1.197 4 A HN 0.345 nan 8.150 nan 0.000 0.484 5 F N 0.287 120.094 119.950 -0.238 0.000 2.540 5 F HA 0.531 5.058 4.527 -0.000 0.000 0.317 5 F C -0.226 175.539 175.800 -0.059 0.000 1.104 5 F CA -0.121 57.767 58.000 -0.188 0.000 0.913 5 F CB 1.413 40.321 39.000 -0.153 0.000 1.170 5 F HN 0.636 nan 8.300 nan 0.000 0.450 6 Y N 0.146 120.484 120.300 0.062 0.000 4.177 6 Y HA -0.317 4.233 4.550 -0.000 0.000 0.227 6 Y C 1.557 177.445 175.900 -0.020 0.000 1.154 6 Y CA 0.137 58.254 58.100 0.028 0.000 1.887 6 Y CB -1.816 36.672 38.460 0.046 0.000 1.594 6 Y HN 0.664 nan 8.280 nan 0.000 0.668 7 A N 0.026 122.850 122.820 0.008 0.000 1.917 7 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 7 A C 2.271 179.874 177.584 0.031 0.000 1.182 7 A CA 2.670 54.692 52.037 -0.025 0.000 0.633 7 A CB -1.022 17.916 19.000 -0.103 0.000 0.819 7 A HN 0.858 nan 8.150 nan 0.000 0.448 8 S N 0.695 116.413 115.700 0.031 0.000 2.380 8 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 8 S C 1.231 175.863 174.600 0.054 0.000 1.050 8 S CA 1.360 59.582 58.200 0.037 0.000 1.100 8 S CB -1.289 61.935 63.200 0.041 0.000 0.984 8 S HN 1.086 nan 8.310 nan 0.000 0.434 9 S N 2.576 118.323 115.700 0.079 0.000 2.464 9 S HA 0.403 4.873 4.470 -0.000 0.000 0.313 9 S C -1.539 173.107 174.600 0.076 0.000 1.078 9 S CA -1.479 56.762 58.200 0.068 0.000 1.096 9 S CB 1.139 64.378 63.200 0.064 0.000 1.032 9 S HN 0.286 nan 8.310 nan 0.000 0.498 10 P HA -0.259 nan 4.420 nan 0.000 0.216 10 P C 1.294 178.645 177.300 0.085 0.000 1.167 10 P CA 1.383 64.535 63.100 0.088 0.000 0.914 10 P CB 0.101 31.840 31.700 0.066 0.000 0.793 11 R N -0.166 120.365 120.500 0.052 0.000 2.211 11 R HA -0.123 4.217 4.340 -0.000 0.000 0.240 11 R C 2.460 178.777 176.300 0.029 0.000 1.144 11 R CA 1.426 57.548 56.100 0.037 0.000 0.992 11 R CB -0.323 29.987 30.300 0.017 0.000 0.869 11 R HN 0.268 nan 8.270 nan 0.000 0.462 12 K N 0.769 121.185 120.400 0.026 0.000 2.354 12 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 12 K C -0.070 176.559 176.600 0.048 0.000 1.038 12 K CA 0.098 56.373 56.287 -0.021 0.000 1.052 12 K CB 0.455 32.897 32.500 -0.097 0.000 0.861 12 K HN 0.047 nan 8.250 nan 0.000 0.535 13 S N 0.575 116.350 115.700 0.125 0.000 2.568 13 S HA 0.178 4.648 4.470 -0.000 0.000 0.282 13 S C 0.154 174.848 174.600 0.157 0.000 1.338 13 S CA -0.344 57.944 58.200 0.147 0.000 1.045 13 S CB 0.567 63.831 63.200 0.107 0.000 0.873 13 S HN 0.216 nan 8.310 nan 0.000 0.516 14 I N 2.324 122.965 120.570 0.119 0.000 2.468 14 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 14 I C -1.154 175.026 176.117 0.104 0.000 1.038 14 I CA -0.648 60.761 61.300 0.182 0.000 1.083 14 I CB 1.420 39.553 38.000 0.222 0.000 1.223 14 I HN 0.692 nan 8.210 nan 0.000 0.443 15 H N 6.252 125.417 119.070 0.158 0.000 2.597 15 H HA 0.394 4.950 4.556 -0.000 0.000 0.303 15 H C 0.781 176.190 175.328 0.135 0.000 1.057 15 H CA -0.461 55.667 56.048 0.133 0.000 1.261 15 H CB 1.475 31.279 29.762 0.069 0.000 1.397 15 H HN 0.527 nan 8.280 nan 0.000 0.461 16 I N 1.330 122.054 120.570 0.257 0.000 2.852 16 I HA 0.200 4.370 4.170 -0.000 0.000 0.264 16 I C 1.246 177.447 176.117 0.141 0.000 1.179 16 I CA 0.611 62.026 61.300 0.191 0.000 1.480 16 I CB 0.390 38.522 38.000 0.219 0.000 1.111 16 I HN 0.664 nan 8.210 nan 0.000 0.441 17 G N 0.022 108.906 108.800 0.139 0.000 2.550 17 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 17 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 17 G C -1.451 173.496 174.900 0.079 0.000 1.402 17 G CA -0.222 44.934 45.100 0.093 0.000 0.784 17 G HN 0.085 nan 8.290 nan 0.000 0.482 18 A N -0.726 122.125 122.820 0.053 0.000 2.498 18 A HA 0.475 4.795 4.320 -0.000 0.000 0.239 18 A C 0.966 178.568 177.584 0.031 0.000 1.068 18 A CA 0.311 52.370 52.037 0.038 0.000 0.766 18 A CB -0.104 18.911 19.000 0.025 0.000 1.003 18 A HN 1.726 nan 8.150 nan 0.000 0.497 19 c N 2.346 120.960 118.600 0.024 0.000 2.656 19 c HA 0.559 5.129 4.570 -0.000 0.000 0.391 19 c C 1.159 175.252 174.090 0.005 0.000 1.300 19 c CA 0.706 57.040 56.329 0.009 0.000 2.302 19 c CB -1.013 41.501 42.510 0.007 0.000 2.655 19 c HN 2.634 nan 8.230 nan 0.000 0.656 20 A N 0.000 122.818 122.820 -0.003 0.000 0.000 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 20 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 20 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000