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 1os4_1_E 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.980 174.900 0.133 0.000 0.946 1 G CA 0.000 45.171 45.100 0.118 0.000 0.502 2 I N 0.261 120.957 120.570 0.211 0.000 2.185 2 I HA -0.075 4.099 4.170 0.006 0.000 0.246 2 I C 2.864 179.019 176.117 0.064 0.000 1.088 2 I CA 3.048 64.452 61.300 0.174 0.000 1.347 2 I CB -1.256 36.943 38.000 0.331 0.000 1.041 2 I HN 0.645 nan 8.210 nan 0.000 0.415 3 V N 0.201 120.125 119.914 0.016 0.000 2.282 3 V HA -0.350 3.773 4.120 0.006 0.000 0.249 3 V C 2.625 178.699 176.094 -0.032 0.000 1.057 3 V CA 2.621 64.862 62.300 -0.097 0.000 1.032 3 V CB -0.992 30.753 31.823 -0.129 0.000 0.645 3 V HN 0.774 nan 8.190 nan 0.000 0.447 4 E N -0.320 119.885 120.200 0.009 0.000 2.106 4 E HA -0.227 4.126 4.350 0.006 0.000 0.192 4 E C 2.242 178.847 176.600 0.008 0.000 0.984 4 E CA 1.298 57.704 56.400 0.009 0.000 0.806 4 E CB -0.318 29.395 29.700 0.022 0.000 0.750 4 E HN 0.672 nan 8.360 nan 0.000 0.458 5 Q N -0.101 119.710 119.800 0.019 0.000 2.084 5 Q HA -0.184 4.159 4.340 0.006 0.000 0.202 5 Q C 1.994 177.999 176.000 0.008 0.000 0.978 5 Q CA 1.772 57.586 55.803 0.019 0.000 0.844 5 Q CB -0.182 28.575 28.738 0.033 0.000 0.898 5 Q HN 0.375 nan 8.270 nan 0.000 0.426 6 c N -0.102 118.497 118.600 -0.002 0.000 2.413 6 c HA -0.185 4.389 4.570 0.006 0.000 0.276 6 c C 3.025 177.107 174.090 -0.013 0.000 1.248 6 c CA 0.812 57.134 56.329 -0.011 0.000 1.742 6 c CB -1.356 41.133 42.510 -0.035 0.000 2.017 6 c HN 0.765 nan 8.230 nan 0.000 0.481 7 C N 1.352 120.642 119.300 -0.016 0.000 2.486 7 C HA -0.050 4.413 4.460 0.006 0.000 0.279 7 C C 3.087 178.073 174.990 -0.006 0.000 1.302 7 C CA 1.940 60.949 59.018 -0.014 0.000 1.720 7 C CB -1.411 26.318 27.740 -0.018 0.000 2.030 7 C HN 0.772 nan 8.230 nan 0.000 0.490 8 T N -2.483 112.070 114.554 -0.002 0.000 3.035 8 T HA 0.103 4.456 4.350 0.006 0.000 0.259 8 T C 1.329 176.031 174.700 0.003 0.000 1.078 8 T CA 1.469 63.570 62.100 0.001 0.000 1.132 8 T CB -0.108 68.762 68.868 0.004 0.000 0.900 8 T HN 0.496 nan 8.240 nan 0.000 0.480 9 S N 0.651 116.354 115.700 0.005 0.000 4.333 9 S HA 0.742 5.215 4.470 0.006 0.000 0.203 9 S C -0.970 173.634 174.600 0.007 0.000 1.107 9 S CA -0.333 57.871 58.200 0.007 0.000 1.753 9 S CB 0.387 63.593 63.200 0.011 0.000 1.009 9 S HN 0.649 nan 8.310 nan 0.000 0.779 10 I N 0.380 120.956 120.570 0.011 0.000 2.913 10 I HA 0.770 4.944 4.170 0.006 0.000 0.302 10 I C -0.992 175.137 176.117 0.020 0.000 1.246 10 I CA -1.159 60.148 61.300 0.012 0.000 1.010 10 I CB 1.694 39.703 38.000 0.014 0.000 1.259 10 I HN 0.798 nan 8.210 nan 0.000 0.434 11 c N 1.470 120.083 118.600 0.021 0.000 3.171 11 c HA 0.909 5.482 4.570 0.006 0.000 0.308 11 c C 0.228 174.345 174.090 0.045 0.000 1.334 11 c CA -0.314 56.036 56.329 0.035 0.000 1.473 11 c CB 1.209 43.737 42.510 0.030 0.000 1.866 11 c HN 1.062 nan 8.230 nan 0.000 0.465 12 S N 1.199 116.944 115.700 0.075 0.000 2.617 12 S HA 0.521 4.994 4.470 0.006 0.000 0.283 12 S C 0.737 175.382 174.600 0.076 0.000 1.189 12 S CA -0.819 57.447 58.200 0.109 0.000 1.036 12 S CB 0.814 64.134 63.200 0.200 0.000 1.014 12 S HN 0.830 nan 8.310 nan 0.000 0.522 13 L N 0.302 121.528 121.223 0.004 0.000 2.191 13 L HA -0.115 4.229 4.340 0.006 0.000 0.212 13 L C 1.949 178.750 176.870 -0.116 0.000 1.103 13 L CA 1.376 56.153 54.840 -0.105 0.000 0.769 13 L CB -0.746 41.181 42.059 -0.220 0.000 0.908 13 L HN 0.749 nan 8.230 nan 0.000 0.438 14 Y N 0.290 120.605 120.300 0.025 0.000 2.224 14 Y HA -0.275 4.278 4.550 0.006 0.000 0.289 14 Y C 2.770 178.697 175.900 0.046 0.000 1.146 14 Y CA 1.293 59.410 58.100 0.030 0.000 1.182 14 Y CB -0.429 38.044 38.460 0.022 0.000 0.983 14 Y HN 0.202 nan 8.280 nan 0.000 0.524 15 Q N -0.292 119.626 119.800 0.196 0.000 2.224 15 Q HA -0.103 4.241 4.340 0.006 0.000 0.203 15 Q C 1.979 178.092 176.000 0.188 0.000 0.970 15 Q CA 1.020 56.920 55.803 0.161 0.000 0.865 15 Q CB -0.145 28.674 28.738 0.135 0.000 0.922 15 Q HN 0.514 nan 8.270 nan 0.000 0.445 16 L N 0.051 121.354 121.223 0.133 0.000 2.395 16 L HA -0.080 4.263 4.340 0.006 0.000 0.218 16 L C 1.986 178.956 176.870 0.167 0.000 1.130 16 L CA 0.619 55.537 54.840 0.130 0.000 0.826 16 L CB -0.176 41.884 42.059 0.002 0.000 0.941 16 L HN 0.256 nan 8.230 nan 0.000 0.451 17 E N 0.487 120.756 120.200 0.116 0.000 2.268 17 E HA -0.160 4.194 4.350 0.006 0.000 0.195 17 E C 1.669 178.335 176.600 0.110 0.000 0.995 17 E CA 0.453 56.906 56.400 0.089 0.000 0.836 17 E CB 0.212 29.953 29.700 0.069 0.000 0.763 17 E HN 0.476 nan 8.360 nan 0.000 0.491 18 N N -0.276 118.504 118.700 0.134 0.000 2.381 18 N HA -0.157 4.586 4.740 0.006 0.000 0.182 18 N C 0.814 176.303 175.510 -0.035 0.000 1.025 18 N CA 0.977 54.044 53.050 0.029 0.000 0.888 18 N CB -0.064 38.403 38.487 -0.033 0.000 0.965 18 N HN 0.374 nan 8.380 nan 0.000 0.438 19 Y N 0.449 120.754 120.300 0.008 0.000 2.523 19 Y HA 0.122 4.671 4.550 -0.000 0.000 0.279 19 Y C 1.559 177.460 175.900 0.001 0.000 1.139 19 Y CA -0.507 57.595 58.100 0.004 0.000 1.296 19 Y CB 0.102 38.563 38.460 0.002 0.000 1.045 19 Y HN -0.053 nan 8.280 nan 0.000 0.538 20 C N 0.963 120.344 119.300 0.134 0.000 2.713 20 C HA 0.042 4.505 4.460 0.006 0.000 0.330 20 C C 0.912 175.930 174.990 0.047 0.000 1.416 20 C CA -0.666 58.397 59.018 0.076 0.000 2.351 20 C CB -0.151 27.619 27.740 0.050 0.000 2.388 20 C HN 0.377 nan 8.230 nan 0.000 0.729 21 N N 0.000 118.719 118.700 0.032 0.000 1.763 21 N HA 0.000 4.743 4.740 0.006 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.498 38.487 0.018 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667