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 1mso_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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.871 174.900 -0.048 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 I N 1.081 121.578 120.570 -0.121 0.000 2.286 2 I HA -0.126 3.989 4.170 -0.093 0.000 0.248 2 I C 1.229 177.236 176.117 -0.183 0.000 1.115 2 I CA 1.562 62.740 61.300 -0.202 0.000 1.392 2 I CB 0.272 37.942 38.000 -0.550 0.000 1.065 2 I HN 0.469 8.605 8.210 -0.124 0.000 0.418 3 V N 0.643 120.447 119.914 -0.184 0.000 2.343 3 V HA -0.415 3.625 4.120 -0.133 0.000 0.247 3 V C 1.635 177.683 176.094 -0.076 0.000 1.051 3 V CA 3.969 66.194 62.300 -0.127 0.000 1.036 3 V CB -0.661 31.097 31.823 -0.108 0.000 0.654 3 V HN -0.116 7.942 8.190 -0.205 0.009 0.451 4 E N -1.656 118.508 120.200 -0.059 0.000 2.072 4 E HA -0.231 4.099 4.350 -0.033 0.000 0.190 4 E C 2.277 178.859 176.600 -0.030 0.000 0.982 4 E CA 2.969 59.347 56.400 -0.036 0.000 0.803 4 E CB -0.755 28.930 29.700 -0.025 0.000 0.755 4 E HN 0.003 8.324 8.360 -0.065 0.000 0.453 5 Q N 1.554 121.335 119.800 -0.031 0.000 2.061 5 Q HA -0.327 4.007 4.340 -0.010 0.000 0.204 5 Q C 2.344 178.333 176.000 -0.019 0.000 0.984 5 Q CA 3.336 59.128 55.803 -0.018 0.000 0.846 5 Q CB 0.032 28.764 28.738 -0.010 0.000 0.902 5 Q HN 0.253 8.502 8.270 -0.036 0.000 0.421 6 c N -3.002 115.578 118.600 -0.033 0.000 2.419 6 c HA -0.297 4.262 4.570 -0.017 0.000 0.281 6 c C 2.109 176.185 174.090 -0.022 0.000 1.336 6 c CA 3.824 60.136 56.329 -0.028 0.000 1.770 6 c CB -1.867 40.616 42.510 -0.044 0.000 1.929 6 c HN -0.115 8.085 8.230 -0.050 0.000 0.509 7 C N -0.044 119.241 119.300 -0.025 0.000 2.524 7 C HA -0.059 4.390 4.460 -0.018 0.000 0.284 7 C C 1.541 176.522 174.990 -0.013 0.000 1.346 7 C CA 2.001 61.007 59.018 -0.020 0.000 1.739 7 C CB -0.743 26.983 27.740 -0.023 0.000 2.119 7 C HN -0.148 7.926 8.230 -0.030 0.138 0.501 8 T N -0.742 113.804 114.554 -0.013 0.000 3.054 8 T HA -0.059 4.286 4.350 -0.008 0.000 0.259 8 T C 0.789 175.487 174.700 -0.005 0.000 1.092 8 T CA 1.780 63.875 62.100 -0.008 0.000 1.121 8 T CB 0.519 69.383 68.868 -0.007 0.000 0.912 8 T HN 0.124 8.354 8.240 -0.016 0.000 0.489 9 S N 0.542 116.239 115.700 -0.004 0.000 4.413 9 S HA 0.246 4.716 4.470 0.001 0.000 0.213 9 S C -1.579 173.021 174.600 0.000 0.000 1.104 9 S CA -0.983 57.217 58.200 -0.000 0.000 1.790 9 S CB 1.496 64.697 63.200 0.003 0.000 0.973 9 S HN -0.185 8.120 8.310 -0.007 0.000 0.757 10 I N -6.099 114.473 120.570 0.005 0.000 3.074 10 I HA 0.376 4.548 4.170 0.002 0.000 0.310 10 I C -1.679 174.446 176.117 0.012 0.000 1.153 10 I CA -1.645 59.660 61.300 0.007 0.000 0.993 10 I CB 2.839 40.846 38.000 0.011 0.000 1.237 10 I HN -0.175 8.039 8.210 0.007 0.000 0.443 11 c N 0.148 118.757 118.600 0.015 0.000 3.173 11 c HA 0.704 5.425 4.570 0.036 -0.129 0.310 11 c C -0.753 173.360 174.090 0.039 0.000 1.306 11 c CA -2.374 53.971 56.329 0.027 0.000 1.426 11 c CB 3.404 45.922 42.510 0.014 0.000 1.800 11 c HN 0.142 8.379 8.230 0.012 0.000 0.470 12 S N 0.241 115.981 115.700 0.066 0.000 2.687 12 S HA 0.333 4.848 4.470 0.075 0.000 0.283 12 S C 0.749 175.385 174.600 0.060 0.000 1.170 12 S CA -1.228 57.027 58.200 0.091 0.000 1.008 12 S CB 1.508 64.809 63.200 0.168 0.000 1.026 12 S HN 0.439 9.128 8.310 0.074 -0.335 0.541 13 L N 0.532 121.756 121.223 0.001 0.000 2.201 13 L HA -0.233 4.066 4.340 -0.068 0.000 0.212 13 L C 1.319 178.082 176.870 -0.179 0.000 1.105 13 L CA 2.765 57.532 54.840 -0.122 0.000 0.775 13 L CB -0.656 41.259 42.059 -0.240 0.000 0.913 13 L HN 0.481 8.728 8.230 0.028 0.000 0.440 14 Y N -1.800 118.519 120.300 0.032 0.000 2.263 14 Y HA -0.307 4.260 4.550 0.029 0.000 0.292 14 Y C 2.461 178.390 175.900 0.049 0.000 1.130 14 Y CA 2.735 60.854 58.100 0.032 0.000 1.179 14 Y CB -0.660 37.813 38.460 0.021 0.000 0.998 14 Y HN -0.276 8.074 8.280 0.148 0.019 0.532 15 Q N -1.445 118.467 119.800 0.186 0.000 2.084 15 Q HA -0.305 4.133 4.340 0.164 0.000 0.202 15 Q C 2.834 178.960 176.000 0.210 0.000 0.978 15 Q CA 2.921 58.826 55.803 0.170 0.000 0.844 15 Q CB -0.014 28.808 28.738 0.141 0.000 0.898 15 Q HN -0.367 7.944 8.270 0.193 0.076 0.426 16 L N -0.847 120.463 121.223 0.145 0.000 2.083 16 L HA -0.374 4.115 4.340 0.249 0.000 0.209 16 L C 2.021 179.006 176.870 0.193 0.000 1.083 16 L CA 2.892 57.833 54.840 0.169 0.000 0.752 16 L CB -0.524 41.564 42.059 0.049 0.000 0.899 16 L HN -0.111 8.089 8.230 0.090 0.084 0.433 17 E N -0.421 119.830 120.200 0.084 0.000 2.267 17 E HA -0.346 4.022 4.350 0.029 0.000 0.197 17 E C 2.379 178.994 176.600 0.024 0.000 0.998 17 E CA 2.640 59.064 56.400 0.040 0.000 0.830 17 E CB -0.362 29.339 29.700 0.002 0.000 0.751 17 E HN -0.066 8.230 8.360 0.048 0.093 0.491 18 N N -1.889 116.815 118.700 0.007 0.000 2.520 18 N HA -0.180 4.472 4.740 -0.147 0.000 0.185 18 N C 0.733 175.957 175.510 -0.477 0.000 1.068 18 N CA 1.567 54.493 53.050 -0.207 0.000 0.911 18 N CB -0.021 38.310 38.487 -0.259 0.000 0.961 18 N HN -0.520 7.771 8.380 0.096 0.147 0.446 19 Y N -3.006 117.295 120.300 0.003 0.000 2.457 19 Y HA 0.004 4.555 4.550 0.002 0.000 0.263 19 Y C 0.252 176.150 175.900 -0.003 0.000 1.164 19 Y CA -0.015 58.085 58.100 -0.000 0.000 1.274 19 Y CB -0.179 38.280 38.460 -0.002 0.000 1.097 19 Y HN -0.372 7.828 8.280 0.165 0.179 0.523 20 C N 1.274 120.598 119.300 0.041 0.000 2.657 20 C HA 0.003 4.491 4.460 0.047 0.000 0.404 20 C C -0.063 174.926 174.990 -0.001 0.000 1.291 20 C CA -0.247 58.786 59.018 0.026 0.000 2.218 20 C CB -0.334 27.412 27.740 0.010 0.000 2.687 20 C HN -0.481 7.573 8.230 0.012 0.183 0.634 21 N N 0.000 118.704 118.700 0.006 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 8.388 8.380 0.013 0.000 0.667