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 2h67_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQALCGSD LVEALYLVCG ERGFFYTKPT 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 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N 1.984 122.011 119.914 0.189 0.000 3.204 2 V HA 0.327 4.578 4.120 0.217 0.000 0.308 2 V C -1.695 174.558 176.094 0.265 0.000 1.324 2 V CA -1.452 60.964 62.300 0.193 0.000 1.042 2 V CB 3.079 34.920 31.823 0.030 0.000 1.167 2 V HN 0.269 8.255 8.190 -0.340 0.000 0.478 3 N N 2.105 120.890 118.700 0.141 0.000 2.971 3 N HA -0.030 4.828 4.740 0.197 0.000 0.294 3 N C -1.103 174.459 175.510 0.087 0.000 1.210 3 N CA 0.261 53.391 53.050 0.134 0.000 1.157 3 N CB -0.400 38.131 38.487 0.073 0.000 1.450 3 N HN 0.060 8.494 8.380 0.090 0.000 0.527 4 Q N 1.471 121.333 119.800 0.104 0.000 2.185 4 Q HA 0.213 4.536 4.340 -0.027 0.000 0.225 4 Q C -1.104 174.931 176.000 0.059 0.000 0.983 4 Q CA -0.724 55.074 55.803 -0.008 0.000 0.950 4 Q CB 1.141 29.752 28.738 -0.212 0.000 1.176 4 Q HN -0.150 8.237 8.270 0.266 0.042 0.510 5 A N 0.147 122.979 122.820 0.020 0.000 2.346 5 A HA 0.030 4.374 4.320 0.038 0.000 0.252 5 A C -1.491 176.128 177.584 0.060 0.000 1.089 5 A CA 0.029 52.087 52.037 0.033 0.000 0.797 5 A CB 0.705 19.712 19.000 0.011 0.000 1.047 5 A HN 0.395 8.536 8.150 -0.016 0.000 0.494 6 L N 0.034 121.282 121.223 0.042 0.000 2.457 6 L HA 0.182 4.557 4.340 0.058 0.000 0.252 6 L C -1.311 175.549 176.870 -0.017 0.000 1.132 6 L CA 0.220 55.077 54.840 0.028 0.000 0.938 6 L CB -0.333 41.732 42.059 0.009 0.000 1.246 6 L HN 0.152 8.399 8.230 0.029 0.000 0.476 7 C N 0.365 119.658 119.300 -0.012 0.000 2.771 7 C HA 0.288 4.737 4.460 -0.018 0.000 0.333 7 C C 0.402 175.371 174.990 -0.035 0.000 1.267 7 C CA -1.269 57.740 59.018 -0.016 0.000 1.721 7 C CB 3.554 31.300 27.740 0.009 0.000 2.222 7 C HN 0.047 8.279 8.230 0.003 0.000 0.485 8 G N 1.435 110.225 108.800 -0.016 0.000 2.578 8 G HA2 -0.409 3.571 3.960 0.034 0.000 0.284 8 G HA3 -0.409 3.555 3.960 0.006 0.000 0.284 8 G C 0.913 175.761 174.900 -0.086 0.000 1.283 8 G CA 1.221 46.314 45.100 -0.012 0.000 0.944 8 G HN 0.412 8.716 8.290 0.023 0.000 0.558 9 S N 3.362 119.039 115.700 -0.038 0.000 2.400 9 S HA -0.424 4.003 4.470 -0.071 0.000 0.232 9 S C 2.005 176.571 174.600 -0.057 0.000 1.025 9 S CA 2.889 61.065 58.200 -0.040 0.000 0.993 9 S CB -0.427 62.787 63.200 0.025 0.000 0.808 9 S HN 0.367 8.676 8.310 -0.001 0.000 0.478 10 D N 2.711 123.095 120.400 -0.027 0.000 2.172 10 D HA -0.355 4.321 4.640 0.060 0.000 0.196 10 D C 2.005 178.273 176.300 -0.055 0.000 0.999 10 D CA 3.481 57.490 54.000 0.014 0.000 0.856 10 D CB -0.421 40.405 40.800 0.043 0.000 0.934 10 D HN -0.325 8.020 8.370 -0.016 0.016 0.453 11 L N -0.687 120.435 121.223 -0.167 0.000 1.950 11 L HA -0.154 4.060 4.340 -0.210 0.000 0.210 11 L C 1.474 178.081 176.870 -0.438 0.000 1.079 11 L CA 3.099 57.755 54.840 -0.306 0.000 0.754 11 L CB -0.823 40.965 42.059 -0.452 0.000 0.889 11 L HN -0.340 7.679 8.230 -0.165 0.112 0.433 12 V N -2.403 117.121 119.914 -0.650 0.000 2.317 12 V HA -0.583 2.797 4.120 -1.233 0.000 0.251 12 V C 2.212 178.167 176.094 -0.230 0.000 1.065 12 V CA 4.281 66.132 62.300 -0.749 0.000 1.049 12 V CB -1.492 29.977 31.823 -0.590 0.000 0.651 12 V HN -0.685 7.069 8.190 -0.727 0.000 0.450 13 E N 0.383 120.563 120.200 -0.032 0.000 2.204 13 E HA -0.339 4.177 4.350 0.277 0.000 0.195 13 E C 2.178 178.808 176.600 0.050 0.000 0.990 13 E CA 3.192 59.661 56.400 0.116 0.000 0.821 13 E CB -0.479 29.269 29.700 0.080 0.000 0.750 13 E HN 0.969 9.128 8.360 -0.096 0.143 0.477 14 A N -0.662 122.122 122.820 -0.061 0.000 1.984 14 A HA -0.057 4.182 4.320 -0.135 0.000 0.214 14 A C 1.889 179.419 177.584 -0.090 0.000 1.173 14 A CA 2.580 54.546 52.037 -0.118 0.000 0.673 14 A CB -0.314 18.586 19.000 -0.168 0.000 0.830 14 A HN 0.122 7.963 8.150 -0.113 0.241 0.453 15 L N -0.112 121.023 121.223 -0.147 0.000 2.023 15 L HA -0.396 3.921 4.340 -0.038 0.000 0.205 15 L C 1.732 178.741 176.870 0.232 0.000 1.073 15 L CA 3.547 58.330 54.840 -0.096 0.000 0.745 15 L CB -0.053 41.660 42.059 -0.577 0.000 0.900 15 L HN 0.624 8.499 8.230 -0.249 0.206 0.435 16 Y N -2.006 118.471 120.300 0.295 0.000 2.241 16 Y HA -0.417 4.469 4.550 0.559 0.000 0.286 16 Y C 2.127 178.112 175.900 0.143 0.000 1.166 16 Y CA 3.778 62.113 58.100 0.393 0.000 1.203 16 Y CB -0.562 38.062 38.460 0.273 0.000 0.977 16 Y HN 0.905 9.097 8.280 0.093 0.143 0.529 17 L N -4.035 117.334 121.223 0.243 0.000 2.145 17 L HA -0.150 4.254 4.340 0.106 0.000 0.201 17 L C 1.390 178.296 176.870 0.061 0.000 1.075 17 L CA 1.489 56.392 54.840 0.105 0.000 0.773 17 L CB 0.060 42.138 42.059 0.032 0.000 0.936 17 L HN -0.780 7.455 8.230 0.204 0.118 0.451 18 V N -3.992 115.944 119.914 0.037 0.000 2.255 18 V HA -0.381 3.730 4.120 -0.015 0.000 0.247 18 V C 0.764 176.887 176.094 0.048 0.000 1.051 18 V CA 2.979 65.287 62.300 0.013 0.000 1.018 18 V CB -0.535 31.283 31.823 -0.008 0.000 0.641 18 V HN 0.084 8.177 8.190 0.029 0.115 0.445 19 C N -2.480 116.878 119.300 0.097 0.000 2.877 19 C HA 0.253 4.746 4.460 0.055 0.000 0.273 19 C C 1.592 176.637 174.990 0.091 0.000 1.717 19 C CA 1.695 60.765 59.018 0.086 0.000 1.786 19 C CB 1.844 29.646 27.740 0.102 0.000 1.687 19 C HN 0.266 8.580 8.230 0.141 0.000 0.748 20 G N 0.716 109.602 108.800 0.143 0.000 4.861 20 G HA2 -0.526 3.573 3.960 0.282 0.000 0.226 20 G HA3 -0.526 3.607 3.960 0.155 -0.080 0.226 20 G C 1.690 176.606 174.900 0.026 0.000 1.350 20 G CA 2.186 47.377 45.100 0.152 0.000 1.018 20 G HN -0.158 8.253 8.290 0.201 0.000 0.712 21 E N 2.472 122.682 120.200 0.016 0.000 2.472 21 E HA -0.170 4.168 4.350 -0.020 0.000 0.200 21 E C 0.786 177.370 176.600 -0.026 0.000 1.046 21 E CA 1.737 58.131 56.400 -0.010 0.000 0.871 21 E CB -0.301 29.398 29.700 -0.003 0.000 0.806 21 E HN 0.422 8.756 8.360 0.032 0.045 0.533 22 R N -4.350 116.133 120.500 -0.027 0.000 2.437 22 R HA 0.215 4.536 4.340 -0.030 0.000 0.257 22 R C 0.259 176.503 176.300 -0.093 0.000 0.927 22 R CA -0.687 55.393 56.100 -0.033 0.000 1.078 22 R CB 0.043 30.348 30.300 0.007 0.000 1.161 22 R HN -0.344 7.817 8.270 -0.010 0.103 0.529 23 G N 1.130 109.807 108.800 -0.205 0.000 2.914 23 G HA2 -0.326 3.134 3.960 -0.832 0.000 0.254 23 G HA3 -0.326 3.397 3.960 -0.395 0.000 0.254 23 G C -1.406 173.246 174.900 -0.413 0.000 1.449 23 G CA 0.482 45.279 45.100 -0.504 0.000 0.925 23 G HN -0.607 7.399 8.290 -0.161 0.187 0.555 24 F N -3.733 116.166 119.950 -0.085 0.000 3.049 24 F HA 0.266 4.811 4.527 0.031 0.000 0.329 24 F C -1.294 174.489 175.800 -0.029 0.000 1.208 24 F CA -2.132 55.850 58.000 -0.030 0.000 0.956 24 F CB 1.080 40.041 39.000 -0.066 0.000 1.469 24 F HN -0.442 7.221 8.300 -1.061 0.000 0.516 25 F N -0.084 120.085 119.950 0.366 0.000 2.761 25 F HA 0.263 4.908 4.527 0.197 0.000 0.367 25 F C -2.103 173.807 175.800 0.183 0.000 1.386 25 F CA -0.968 57.159 58.000 0.210 0.000 1.177 25 F CB 0.554 39.618 39.000 0.107 0.000 1.092 25 F HN -0.168 8.453 8.300 0.535 0.000 0.517 26 Y N 3.271 123.680 120.300 0.181 0.000 2.480 26 Y HA 0.042 4.589 4.550 -0.005 0.000 0.341 26 Y C -0.368 175.573 175.900 0.068 0.000 1.031 26 Y CA -0.280 57.816 58.100 -0.007 0.000 1.295 26 Y CB -0.078 38.208 38.460 -0.290 0.000 1.162 26 Y HN -0.397 8.213 8.280 0.549 0.000 0.523 27 T N 4.826 119.143 114.554 -0.395 0.000 2.926 27 T HA 0.265 4.493 4.350 -0.203 0.000 0.289 27 T C -1.473 172.953 174.700 -0.456 0.000 1.054 27 T CA -1.174 60.756 62.100 -0.284 0.000 1.015 27 T CB 2.071 70.928 68.868 -0.018 0.000 1.167 27 T HN 0.276 8.307 8.240 -0.349 0.000 0.526 28 K N 0.152 120.402 120.400 -0.250 0.000 2.619 28 K HA 0.104 4.325 4.320 -0.165 0.000 0.279 28 K C -2.831 173.712 176.600 -0.095 0.000 1.071 28 K CA -0.924 55.246 56.287 -0.194 0.000 1.039 28 K CB 0.998 33.345 32.500 -0.254 0.000 1.392 28 K HN 0.183 8.341 8.250 -0.155 0.000 0.427 29 P HA 0.210 4.615 4.420 -0.026 0.000 0.281 29 P C -1.431 175.856 177.300 -0.022 0.000 1.252 29 P CA -0.104 62.977 63.100 -0.031 0.000 0.778 29 P CB 0.577 32.263 31.700 -0.023 0.000 0.895 30 T N 0.000 114.547 114.554 -0.012 0.000 3.816 30 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 30 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 30 T CB 0.000 68.869 68.868 0.002 0.000 0.612 30 T HN 0.000 8.234 8.240 -0.010 0.000 0.658