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 1b2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.921 174.900 0.036 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 I N 0.153 120.665 120.570 -0.096 0.000 2.361 2 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 2 I C 2.377 178.425 176.117 -0.116 0.000 1.133 2 I CA 1.272 62.436 61.300 -0.227 0.000 1.413 2 I CB -0.024 37.563 38.000 -0.688 0.000 1.073 2 I HN 0.244 nan 8.210 nan 0.000 0.424 3 V N 1.029 120.889 119.914 -0.090 0.000 2.358 3 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 3 V C 2.320 178.400 176.094 -0.024 0.000 1.047 3 V CA 1.981 64.248 62.300 -0.055 0.000 1.035 3 V CB -0.675 31.121 31.823 -0.045 0.000 0.658 3 V HN 0.411 nan 8.190 nan 0.000 0.452 4 E N -0.194 120.001 120.200 -0.009 0.000 2.110 4 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 4 E C 2.289 178.897 176.600 0.014 0.000 0.988 4 E CA 0.940 57.344 56.400 0.005 0.000 0.804 4 E CB -0.219 29.490 29.700 0.015 0.000 0.745 4 E HN 0.515 nan 8.360 nan 0.000 0.458 5 Q N -1.333 118.482 119.800 0.024 0.000 2.354 5 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 5 Q C 1.547 177.567 176.000 0.033 0.000 0.933 5 Q CA 0.636 56.464 55.803 0.042 0.000 0.901 5 Q CB 0.295 29.085 28.738 0.086 0.000 1.007 5 Q HN 0.321 nan 8.270 nan 0.000 0.495 6 c N -1.588 117.018 118.600 0.011 0.000 3.364 6 c HA 0.220 4.790 4.570 -0.000 0.000 0.340 6 c C 2.409 176.496 174.090 -0.005 0.000 1.336 6 c CA -0.527 55.806 56.329 0.005 0.000 1.778 6 c CB -0.310 42.196 42.510 -0.006 0.000 2.398 6 c HN 0.630 nan 8.230 nan 0.000 0.667 7 C N 1.313 120.606 119.300 -0.013 0.000 2.598 7 C HA 0.043 4.503 4.460 -0.000 0.000 0.291 7 C C 2.982 177.968 174.990 -0.006 0.000 1.437 7 C CA 1.704 60.714 59.018 -0.013 0.000 1.864 7 C CB -1.011 26.716 27.740 -0.021 0.000 2.068 7 C HN 0.611 nan 8.230 nan 0.000 0.618 8 T N 0.206 114.757 114.554 -0.005 0.000 3.035 8 T HA 0.124 4.474 4.350 -0.000 0.000 0.268 8 T C 0.643 175.344 174.700 0.002 0.000 1.109 8 T CA 1.113 63.212 62.100 -0.002 0.000 1.119 8 T CB -0.483 68.384 68.868 -0.002 0.000 0.900 8 T HN 0.792 nan 8.240 nan 0.000 0.503 9 S N -0.131 115.572 115.700 0.004 0.000 2.661 9 S HA 0.665 5.135 4.470 -0.000 0.000 0.285 9 S C -0.581 174.025 174.600 0.010 0.000 1.138 9 S CA -1.285 56.920 58.200 0.007 0.000 0.855 9 S CB 1.060 64.266 63.200 0.010 0.000 1.136 9 S HN 0.277 nan 8.310 nan 0.000 0.484 10 I N 1.527 122.103 120.570 0.011 0.000 2.598 10 I HA 0.120 4.289 4.170 -0.000 0.000 0.284 10 I C 1.003 177.133 176.117 0.023 0.000 1.140 10 I CA -0.430 60.878 61.300 0.013 0.000 1.420 10 I CB 0.170 38.176 38.000 0.011 0.000 1.387 10 I HN 0.709 nan 8.210 nan 0.000 0.553 11 c N 5.653 124.268 118.600 0.026 0.000 2.633 11 c HA 0.560 5.129 4.570 -0.000 0.000 0.345 11 c C 0.680 174.800 174.090 0.051 0.000 1.384 11 c CA -0.038 56.315 56.329 0.041 0.000 2.418 11 c CB 0.382 42.912 42.510 0.034 0.000 2.425 11 c HN 0.953 nan 8.230 nan 0.000 0.705 12 S N 1.497 117.243 115.700 0.076 0.000 2.570 12 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 12 S C -0.091 174.576 174.600 0.111 0.000 1.149 12 S CA -0.631 57.621 58.200 0.087 0.000 0.837 12 S CB 1.130 64.387 63.200 0.095 0.000 1.124 12 S HN 0.788 nan 8.310 nan 0.000 0.465 13 L N 1.360 122.643 121.223 0.101 0.000 2.083 13 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 13 L C 2.031 178.965 176.870 0.108 0.000 1.083 13 L CA 1.903 56.796 54.840 0.088 0.000 0.752 13 L CB -1.255 40.843 42.059 0.065 0.000 0.899 13 L HN 0.913 nan 8.230 nan 0.000 0.433 14 Y N -0.353 119.962 120.300 0.024 0.000 2.128 14 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 14 Y C 2.561 178.477 175.900 0.027 0.000 1.154 14 Y CA 2.103 60.214 58.100 0.017 0.000 1.149 14 Y CB -0.026 38.441 38.460 0.012 0.000 0.976 14 Y HN 0.285 nan 8.280 nan 0.000 0.505 15 Q N 0.309 120.305 119.800 0.326 0.000 2.050 15 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 15 Q C 2.490 178.629 176.000 0.231 0.000 0.980 15 Q CA 1.787 57.754 55.803 0.273 0.000 0.840 15 Q CB -0.660 28.230 28.738 0.253 0.000 0.898 15 Q HN 0.577 nan 8.270 nan 0.000 0.424 16 L N 0.747 122.078 121.223 0.180 0.000 2.042 16 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 16 L C 2.236 179.187 176.870 0.135 0.000 1.076 16 L CA 1.272 56.220 54.840 0.180 0.000 0.749 16 L CB -0.405 41.712 42.059 0.097 0.000 0.893 16 L HN 0.279 nan 8.230 nan 0.000 0.432 17 E N -0.162 120.047 120.200 0.015 0.000 2.333 17 E HA -0.173 4.176 4.350 -0.000 0.000 0.198 17 E C 1.601 178.121 176.600 -0.133 0.000 1.007 17 E CA 0.449 56.814 56.400 -0.059 0.000 0.845 17 E CB -0.084 29.551 29.700 -0.108 0.000 0.766 17 E HN 0.462 nan 8.360 nan 0.000 0.507 18 N N -0.053 118.521 118.700 -0.210 0.000 2.453 18 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 18 N C 0.661 175.864 175.510 -0.511 0.000 1.041 18 N CA 0.933 53.747 53.050 -0.394 0.000 0.900 18 N CB 0.018 38.205 38.487 -0.500 0.000 0.961 18 N HN 0.341 nan 8.380 nan 0.000 0.443 19 Y N -0.642 119.635 120.300 -0.038 0.000 2.458 19 Y HA 0.251 4.801 4.550 -0.000 0.000 0.256 19 Y C 0.858 176.744 175.900 -0.023 0.000 1.159 19 Y CA -0.672 57.415 58.100 -0.022 0.000 1.261 19 Y CB 0.170 38.623 38.460 -0.011 0.000 1.119 19 Y HN -0.119 nan 8.280 nan 0.000 0.524 20 C N 1.299 120.627 119.300 0.047 0.000 2.604 20 C HA 0.146 4.606 4.460 -0.000 0.000 0.396 20 C C 0.880 175.870 174.990 -0.000 0.000 1.282 20 C CA -0.795 58.238 59.018 0.025 0.000 2.292 20 C CB -0.342 27.397 27.740 -0.001 0.000 2.633 20 C HN 0.478 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667