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_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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.847 174.900 -0.089 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 I N 1.013 121.382 120.570 -0.336 0.000 2.163 2 I HA -0.086 4.082 4.170 -0.003 0.000 0.240 2 I C 2.778 178.730 176.117 -0.275 0.000 1.081 2 I CA 1.697 62.618 61.300 -0.631 0.000 1.353 2 I CB -0.259 37.218 38.000 -0.872 0.000 1.054 2 I HN 0.203 nan 8.210 nan 0.000 0.407 3 V N 1.451 121.257 119.914 -0.179 0.000 2.250 3 V HA -0.353 3.765 4.120 -0.003 0.000 0.250 3 V C 2.411 178.465 176.094 -0.068 0.000 1.060 3 V CA 2.447 64.686 62.300 -0.102 0.000 1.030 3 V CB -1.094 30.686 31.823 -0.073 0.000 0.643 3 V HN 0.454 nan 8.190 nan 0.000 0.445 4 E N -0.273 119.898 120.200 -0.049 0.000 2.085 4 E HA -0.240 4.109 4.350 -0.003 0.000 0.194 4 E C 2.276 178.867 176.600 -0.015 0.000 0.994 4 E CA 1.601 57.988 56.400 -0.022 0.000 0.801 4 E CB -0.299 29.398 29.700 -0.005 0.000 0.743 4 E HN 0.652 nan 8.360 nan 0.000 0.453 5 Q N -0.824 118.966 119.800 -0.016 0.000 1.969 5 Q HA -0.087 4.252 4.340 -0.003 0.000 0.198 5 Q C 2.173 178.171 176.000 -0.004 0.000 0.978 5 Q CA 1.698 57.506 55.803 0.008 0.000 0.830 5 Q CB -0.029 28.739 28.738 0.050 0.000 0.896 5 Q HN 0.383 nan 8.270 nan 0.000 0.431 6 c N -1.211 117.368 118.600 -0.035 0.000 2.527 6 c HA 0.068 4.636 4.570 -0.003 0.000 0.280 6 c C 2.732 176.800 174.090 -0.037 0.000 1.353 6 c CA -0.597 55.711 56.329 -0.034 0.000 1.749 6 c CB -0.732 41.744 42.510 -0.056 0.000 2.088 6 c HN 0.688 nan 8.230 nan 0.000 0.508 7 C N 1.014 120.286 119.300 -0.047 0.000 2.793 7 C HA -0.021 4.438 4.460 -0.003 0.000 0.285 7 C C 3.008 177.984 174.990 -0.024 0.000 1.325 7 C CA 1.841 60.837 59.018 -0.036 0.000 1.694 7 C CB -1.193 26.523 27.740 -0.041 0.000 2.151 7 C HN 0.578 nan 8.230 nan 0.000 0.532 8 T N 1.113 115.653 114.554 -0.023 0.000 2.699 8 T HA -0.066 4.282 4.350 -0.003 0.000 0.268 8 T C 1.318 176.012 174.700 -0.009 0.000 1.036 8 T CA 1.910 64.002 62.100 -0.014 0.000 1.147 8 T CB -0.185 68.675 68.868 -0.013 0.000 0.862 8 T HN 0.634 nan 8.240 nan 0.000 0.446 9 S N -0.709 114.986 115.700 -0.007 0.000 3.884 9 S HA 0.674 5.142 4.470 -0.003 0.000 0.212 9 S C 0.083 174.682 174.600 -0.002 0.000 1.037 9 S CA -0.671 57.528 58.200 -0.001 0.000 1.611 9 S CB 0.632 63.835 63.200 0.005 0.000 0.898 9 S HN 0.211 nan 8.310 nan 0.000 0.672 10 I N -0.447 120.125 120.570 0.003 0.000 3.102 10 I HA 0.440 4.609 4.170 -0.003 0.000 0.310 10 I C -1.379 174.746 176.117 0.013 0.000 1.246 10 I CA -0.534 60.769 61.300 0.005 0.000 0.979 10 I CB 2.295 40.298 38.000 0.005 0.000 1.267 10 I HN 0.484 nan 8.210 nan 0.000 0.451 11 c N 1.036 119.646 118.600 0.016 0.000 2.971 11 c HA 0.581 5.150 4.570 -0.003 0.000 0.310 11 c C 0.161 174.267 174.090 0.026 0.000 1.285 11 c CA -0.363 55.984 56.329 0.030 0.000 1.593 11 c CB 2.173 44.708 42.510 0.042 0.000 2.076 11 c HN 0.732 nan 8.230 nan 0.000 0.472 12 S N 0.756 116.475 115.700 0.032 0.000 2.554 12 S HA 0.287 4.755 4.470 -0.003 0.000 0.278 12 S C 1.030 175.650 174.600 0.033 0.000 1.242 12 S CA -0.543 57.673 58.200 0.027 0.000 1.051 12 S CB 0.896 64.110 63.200 0.025 0.000 0.986 12 S HN 0.743 nan 8.310 nan 0.000 0.502 13 L N 3.923 125.162 121.223 0.027 0.000 2.129 13 L HA -0.139 4.199 4.340 -0.003 0.000 0.212 13 L C 1.797 178.688 176.870 0.035 0.000 1.087 13 L CA 1.869 56.727 54.840 0.030 0.000 0.757 13 L CB -0.457 41.614 42.059 0.021 0.000 0.896 13 L HN 0.764 nan 8.230 nan 0.000 0.434 14 Y N -0.244 120.073 120.300 0.027 0.000 2.224 14 Y HA -0.154 4.394 4.550 -0.003 0.000 0.289 14 Y C 2.806 178.721 175.900 0.024 0.000 1.146 14 Y CA 1.307 59.419 58.100 0.019 0.000 1.182 14 Y CB -0.907 37.560 38.460 0.011 0.000 0.983 14 Y HN 0.511 nan 8.280 nan 0.000 0.524 15 Q N -0.919 118.909 119.800 0.047 0.000 2.187 15 Q HA -0.084 4.254 4.340 -0.003 0.000 0.199 15 Q C 2.302 178.404 176.000 0.169 0.000 0.957 15 Q CA 1.073 56.924 55.803 0.081 0.000 0.857 15 Q CB -0.188 28.606 28.738 0.092 0.000 0.929 15 Q HN 0.523 nan 8.270 nan 0.000 0.453 16 L N 0.619 121.938 121.223 0.160 0.000 2.217 16 L HA -0.132 4.206 4.340 -0.003 0.000 0.211 16 L C 1.812 178.795 176.870 0.187 0.000 1.107 16 L CA 0.904 55.869 54.840 0.209 0.000 0.783 16 L CB -0.027 42.093 42.059 0.102 0.000 0.919 16 L HN 0.233 nan 8.230 nan 0.000 0.442 17 E N -0.305 119.947 120.200 0.087 0.000 2.427 17 E HA -0.113 4.236 4.350 -0.003 0.000 0.196 17 E C 1.384 177.967 176.600 -0.028 0.000 1.028 17 E CA 0.116 56.537 56.400 0.034 0.000 0.864 17 E CB 0.176 29.883 29.700 0.012 0.000 0.813 17 E HN 0.434 nan 8.360 nan 0.000 0.514 18 N N -0.252 118.383 118.700 -0.109 0.000 2.494 18 N HA -0.090 4.649 4.740 -0.003 0.000 0.182 18 N C 0.373 175.602 175.510 -0.470 0.000 1.076 18 N CA 0.791 53.641 53.050 -0.334 0.000 0.908 18 N CB 0.175 38.416 38.487 -0.409 0.000 0.967 18 N HN 0.306 nan 8.380 nan 0.000 0.449 19 Y N -0.273 120.027 120.300 -0.000 0.000 2.468 19 Y HA 0.232 4.782 4.550 -0.000 0.000 0.268 19 Y C 1.172 177.072 175.900 -0.000 0.000 1.177 19 Y CA -0.718 57.382 58.100 -0.000 0.000 1.265 19 Y CB -0.102 38.358 38.460 -0.000 0.000 1.103 19 Y HN -0.073 nan 8.280 nan 0.000 0.522 20 C N 0.434 119.774 119.300 0.066 0.000 2.517 20 C HA 0.304 4.762 4.460 -0.003 0.000 0.357 20 C C 0.681 175.682 174.990 0.019 0.000 1.485 20 C CA -0.658 58.386 59.018 0.043 0.000 2.148 20 C CB 0.286 28.043 27.740 0.027 0.000 2.019 20 C HN 0.452 nan 8.230 nan 0.000 0.576 21 N N 0.000 118.708 118.700 0.014 0.000 1.763 21 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 21 N CA 0.000 53.053 53.050 0.006 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667