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 1lph_1_C 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.853 174.900 -0.078 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 I N 1.123 121.517 120.570 -0.293 0.000 2.731 2 I HA 0.111 4.277 4.170 -0.007 0.000 0.260 2 I C 2.575 178.555 176.117 -0.227 0.000 1.138 2 I CA 0.481 61.467 61.300 -0.524 0.000 1.461 2 I CB -0.541 37.027 38.000 -0.720 0.000 1.128 2 I HN 0.138 nan 8.210 nan 0.000 0.438 3 V N 1.428 121.246 119.914 -0.160 0.000 2.295 3 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 3 V C 2.474 178.536 176.094 -0.054 0.000 1.049 3 V CA 2.048 64.294 62.300 -0.091 0.000 1.024 3 V CB -0.729 31.051 31.823 -0.072 0.000 0.648 3 V HN 0.384 nan 8.190 nan 0.000 0.447 4 E N -0.542 119.634 120.200 -0.040 0.000 2.106 4 E HA -0.257 4.089 4.350 -0.007 0.000 0.192 4 E C 2.332 178.932 176.600 -0.000 0.000 0.984 4 E CA 1.342 57.734 56.400 -0.013 0.000 0.806 4 E CB -0.027 29.673 29.700 0.000 0.000 0.750 4 E HN 0.654 nan 8.360 nan 0.000 0.458 5 Q N -0.714 119.089 119.800 0.005 0.000 2.123 5 Q HA -0.078 4.258 4.340 -0.007 0.000 0.196 5 Q C 1.446 177.463 176.000 0.028 0.000 0.958 5 Q CA 1.331 57.158 55.803 0.039 0.000 0.841 5 Q CB 0.252 29.056 28.738 0.111 0.000 0.915 5 Q HN 0.351 nan 8.270 nan 0.000 0.455 6 c N -0.384 118.212 118.600 -0.007 0.000 2.906 6 c HA 0.298 4.864 4.570 -0.007 0.000 0.274 6 c C 1.980 176.061 174.090 -0.015 0.000 1.257 6 c CA -0.721 55.605 56.329 -0.005 0.000 1.695 6 c CB -0.883 41.618 42.510 -0.015 0.000 1.958 6 c HN 0.619 nan 8.230 nan 0.000 0.619 7 C N -0.023 119.265 119.300 -0.020 0.000 2.611 7 C HA 0.023 4.478 4.460 -0.007 0.000 0.282 7 C C 2.750 177.736 174.990 -0.007 0.000 1.321 7 C CA 0.822 59.830 59.018 -0.017 0.000 1.747 7 C CB -1.091 26.635 27.740 -0.025 0.000 2.124 7 C HN 0.643 nan 8.230 nan 0.000 0.531 8 T N 1.101 115.654 114.554 -0.002 0.000 2.735 8 T HA 0.015 4.360 4.350 -0.007 0.000 0.256 8 T C 0.782 175.487 174.700 0.008 0.000 1.042 8 T CA 1.212 63.314 62.100 0.003 0.000 1.147 8 T CB -0.012 68.859 68.868 0.006 0.000 0.865 8 T HN 0.493 nan 8.240 nan 0.000 0.421 9 S N 0.856 116.564 115.700 0.013 0.000 2.607 9 S HA 0.672 5.138 4.470 -0.007 0.000 0.303 9 S C -0.375 174.238 174.600 0.022 0.000 1.086 9 S CA -1.016 57.195 58.200 0.019 0.000 0.995 9 S CB 1.811 65.025 63.200 0.023 0.000 1.084 9 S HN 0.528 nan 8.310 nan 0.000 0.507 10 I N -0.846 119.738 120.570 0.024 0.000 2.532 10 I HA 0.640 4.806 4.170 -0.007 0.000 0.292 10 I C -0.928 175.214 176.117 0.041 0.000 1.014 10 I CA -0.388 60.927 61.300 0.026 0.000 1.340 10 I CB 0.632 38.645 38.000 0.021 0.000 1.422 10 I HN 0.507 nan 8.210 nan 0.000 0.528 11 c N 5.459 124.086 118.600 0.045 0.000 2.345 11 c HA 0.609 5.175 4.570 -0.007 0.000 0.323 11 c C 0.704 174.823 174.090 0.049 0.000 1.276 11 c CA -0.346 56.022 56.329 0.064 0.000 1.543 11 c CB 0.724 43.281 42.510 0.078 0.000 2.211 11 c HN 0.975 nan 8.230 nan 0.000 0.493 12 S N 2.818 118.556 115.700 0.064 0.000 2.661 12 S HA 0.385 4.851 4.470 -0.007 0.000 0.265 12 S C 1.073 175.656 174.600 -0.029 0.000 1.225 12 S CA -0.598 57.627 58.200 0.042 0.000 0.986 12 S CB 0.298 63.580 63.200 0.136 0.000 1.008 12 S HN 0.798 nan 8.310 nan 0.000 0.565 13 L N -1.502 119.605 121.223 -0.194 0.000 2.201 13 L HA 0.067 4.402 4.340 -0.007 0.000 0.212 13 L C 2.056 178.768 176.870 -0.263 0.000 1.105 13 L CA 1.211 55.886 54.840 -0.275 0.000 0.775 13 L CB -1.104 40.739 42.059 -0.361 0.000 0.913 13 L HN 0.657 nan 8.230 nan 0.000 0.440 14 Y N 0.789 121.099 120.300 0.017 0.000 2.128 14 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 14 Y C 2.826 178.726 175.900 0.000 0.000 1.154 14 Y CA 1.932 60.036 58.100 0.006 0.000 1.149 14 Y CB -0.827 37.634 38.460 0.002 0.000 0.976 14 Y HN 0.343 nan 8.280 nan 0.000 0.505 15 Q N -0.627 119.258 119.800 0.141 0.000 2.212 15 Q HA -0.034 4.301 4.340 -0.007 0.000 0.199 15 Q C 2.234 178.295 176.000 0.103 0.000 0.950 15 Q CA 0.634 56.490 55.803 0.089 0.000 0.863 15 Q CB -0.127 28.680 28.738 0.115 0.000 0.944 15 Q HN 0.462 nan 8.270 nan 0.000 0.465 16 L N 0.599 121.892 121.223 0.115 0.000 2.083 16 L HA -0.196 4.140 4.340 -0.007 0.000 0.209 16 L C 2.210 179.158 176.870 0.129 0.000 1.083 16 L CA 1.130 56.073 54.840 0.171 0.000 0.752 16 L CB -0.258 41.848 42.059 0.079 0.000 0.899 16 L HN 0.273 nan 8.230 nan 0.000 0.433 17 E N 0.468 120.694 120.200 0.044 0.000 2.396 17 E HA -0.215 4.131 4.350 -0.007 0.000 0.200 17 E C 1.634 178.225 176.600 -0.015 0.000 1.023 17 E CA 1.059 57.470 56.400 0.018 0.000 0.857 17 E CB 0.033 29.747 29.700 0.024 0.000 0.775 17 E HN 0.639 nan 8.360 nan 0.000 0.525 18 N N -0.693 117.950 118.700 -0.095 0.000 2.405 18 N HA -0.125 4.610 4.740 -0.007 0.000 0.175 18 N C 0.697 176.039 175.510 -0.279 0.000 1.051 18 N CA 0.430 53.344 53.050 -0.226 0.000 0.899 18 N CB -0.101 38.190 38.487 -0.327 0.000 1.000 18 N HN 0.204 nan 8.380 nan 0.000 0.451 19 Y N 1.158 121.463 120.300 0.008 0.000 2.461 19 Y HA 0.289 4.835 4.550 -0.005 0.000 0.277 19 Y C 1.283 177.183 175.900 0.001 0.000 1.182 19 Y CA -0.864 57.238 58.100 0.004 0.000 1.276 19 Y CB -0.420 38.041 38.460 0.002 0.000 1.087 19 Y HN 0.109 nan 8.280 nan 0.000 0.519 20 C N 0.082 119.444 119.300 0.103 0.000 2.644 20 C HA 0.196 4.652 4.460 -0.007 0.000 0.330 20 C C 1.032 176.048 174.990 0.044 0.000 1.606 20 C CA -0.684 58.371 59.018 0.062 0.000 2.115 20 C CB 0.107 27.868 27.740 0.036 0.000 1.990 20 C HN 0.441 nan 8.230 nan 0.000 0.581 21 N N 0.000 118.718 118.700 0.030 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.499 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667