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 3ins_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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N 0.375 120.839 120.570 -0.176 0.000 2.394 2 I HA -0.097 3.889 4.170 -0.307 0.000 0.251 2 I C 1.167 177.183 176.117 -0.169 0.000 1.136 2 I CA 0.401 61.492 61.300 -0.348 0.000 1.425 2 I CB 0.154 37.677 38.000 -0.795 0.000 1.079 2 I HN 0.058 nan 8.210 nan 0.000 0.425 3 V N 1.121 120.963 119.914 -0.120 0.000 2.343 3 V HA -0.272 3.800 4.120 -0.080 0.000 0.247 3 V C 2.207 178.278 176.094 -0.039 0.000 1.051 3 V CA 1.898 64.154 62.300 -0.074 0.000 1.036 3 V CB -0.759 31.028 31.823 -0.059 0.000 0.654 3 V HN 0.272 nan 8.190 nan 0.000 0.451 4 E N 0.620 120.806 120.200 -0.023 0.000 2.085 4 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 4 E C 2.308 178.912 176.600 0.006 0.000 0.994 4 E CA 1.101 57.499 56.400 -0.003 0.000 0.801 4 E CB -0.128 29.577 29.700 0.008 0.000 0.743 4 E HN 0.516 nan 8.360 nan 0.000 0.453 5 Q N -1.966 117.842 119.800 0.013 0.000 2.137 5 Q HA -0.130 4.233 4.340 0.038 0.000 0.198 5 Q C 1.546 177.561 176.000 0.024 0.000 0.960 5 Q CA 0.526 56.350 55.803 0.035 0.000 0.847 5 Q CB -0.010 28.776 28.738 0.080 0.000 0.915 5 Q HN 0.339 nan 8.270 nan 0.000 0.448 6 c N -1.909 116.690 118.600 -0.001 0.000 3.019 6 c HA 0.232 4.811 4.570 0.015 0.000 0.295 6 c C 2.300 176.383 174.090 -0.011 0.000 1.256 6 c CA -1.003 55.325 56.329 -0.003 0.000 1.706 6 c CB -1.346 41.154 42.510 -0.017 0.000 2.153 6 c HN 0.237 nan 8.230 nan 0.000 0.618 7 C N 0.930 120.219 119.300 -0.018 0.000 2.426 7 C HA 0.300 4.750 4.460 -0.016 0.000 0.318 7 C C 1.493 176.477 174.990 -0.010 0.000 1.451 7 C CA 0.980 59.988 59.018 -0.017 0.000 2.090 7 C CB -1.432 26.292 27.740 -0.026 0.000 2.151 7 C HN 0.511 nan 8.230 nan 0.000 0.608 8 T N 1.287 115.836 114.554 -0.009 0.000 2.668 8 T HA -0.016 4.332 4.350 -0.004 0.000 0.262 8 T C 1.290 175.991 174.700 0.001 0.000 1.045 8 T CA 1.941 64.039 62.100 -0.004 0.000 1.152 8 T CB -0.521 68.344 68.868 -0.004 0.000 0.864 8 T HN 0.435 nan 8.240 nan 0.000 0.419 9 S N 0.671 116.374 115.700 0.005 0.000 2.495 9 S HA 0.529 5.004 4.470 0.009 0.000 0.273 9 S C -0.144 174.463 174.600 0.011 0.000 1.156 9 S CA -0.845 57.361 58.200 0.010 0.000 1.032 9 S CB 0.143 63.352 63.200 0.015 0.000 1.160 9 S HN 0.221 nan 8.310 nan 0.000 0.489 10 I N -0.092 120.488 120.570 0.017 0.000 2.740 10 I HA 0.544 4.723 4.170 0.015 0.000 0.303 10 I C -1.161 174.974 176.117 0.030 0.000 1.044 10 I CA -0.632 60.679 61.300 0.019 0.000 1.064 10 I CB 0.305 38.316 38.000 0.018 0.000 1.249 10 I HN 0.001 nan 8.210 nan 0.000 0.433 11 c N 1.705 120.326 118.600 0.035 0.000 3.173 11 c HA 0.684 5.291 4.570 0.062 0.000 0.310 11 c C 0.158 174.280 174.090 0.054 0.000 1.306 11 c CA -0.909 55.452 56.329 0.053 0.000 1.426 11 c CB -0.031 42.520 42.510 0.068 0.000 1.800 11 c HN -0.019 nan 8.230 nan 0.000 0.470 12 S N 1.131 116.877 115.700 0.077 0.000 2.652 12 S HA 0.522 5.030 4.470 0.063 0.000 0.270 12 S C 0.760 175.390 174.600 0.050 0.000 1.243 12 S CA -0.803 57.449 58.200 0.085 0.000 0.999 12 S CB 0.603 63.902 63.200 0.165 0.000 0.973 12 S HN 0.839 nan 8.310 nan 0.000 0.544 13 L N 0.441 121.648 121.223 -0.027 0.000 2.201 13 L HA -0.134 4.176 4.340 -0.050 0.000 0.212 13 L C 1.861 178.642 176.870 -0.149 0.000 1.105 13 L CA 0.781 55.549 54.840 -0.119 0.000 0.775 13 L CB -0.510 41.419 42.059 -0.217 0.000 0.913 13 L HN 0.330 nan 8.230 nan 0.000 0.440 14 Y N 0.025 120.339 120.300 0.024 0.000 2.200 14 Y HA -0.215 4.342 4.550 0.011 0.000 0.290 14 Y C 2.923 178.835 175.900 0.019 0.000 1.137 14 Y CA 0.669 58.778 58.100 0.015 0.000 1.163 14 Y CB -0.408 38.057 38.460 0.008 0.000 0.988 14 Y HN 0.148 nan 8.280 nan 0.000 0.518 15 Q N -0.493 119.409 119.800 0.170 0.000 2.084 15 Q HA -0.242 4.159 4.340 0.102 0.000 0.202 15 Q C 2.420 178.510 176.000 0.149 0.000 0.978 15 Q CA 0.764 56.646 55.803 0.132 0.000 0.844 15 Q CB -0.160 28.660 28.738 0.136 0.000 0.898 15 Q HN 0.540 nan 8.270 nan 0.000 0.426 16 L N 0.507 121.818 121.223 0.147 0.000 2.127 16 L HA -0.231 4.327 4.340 0.362 0.000 0.211 16 L C 2.164 179.136 176.870 0.171 0.000 1.089 16 L CA 0.786 55.751 54.840 0.208 0.000 0.757 16 L CB -0.379 41.737 42.059 0.096 0.000 0.899 16 L HN 0.154 nan 8.230 nan 0.000 0.434 17 E N -0.169 120.069 120.200 0.064 0.000 2.331 17 E HA -0.219 4.150 4.350 0.032 0.000 0.199 17 E C 2.082 178.665 176.600 -0.028 0.000 1.008 17 E CA 0.367 56.782 56.400 0.025 0.000 0.843 17 E CB -0.064 29.651 29.700 0.024 0.000 0.761 17 E HN 0.647 nan 8.360 nan 0.000 0.507 18 N N -1.011 117.617 118.700 -0.120 0.000 2.453 18 N HA -0.149 4.458 4.740 -0.221 0.000 0.183 18 N C 0.411 175.606 175.510 -0.525 0.000 1.041 18 N CA 0.599 53.439 53.050 -0.351 0.000 0.900 18 N CB 0.202 38.397 38.487 -0.488 0.000 0.961 18 N HN -0.139 nan 8.380 nan 0.000 0.443 19 Y N -0.226 120.080 120.300 0.009 0.000 2.457 19 Y HA 0.050 4.603 4.550 0.006 0.000 0.263 19 Y C 0.190 176.091 175.900 0.002 0.000 1.164 19 Y CA -1.451 56.652 58.100 0.005 0.000 1.274 19 Y CB -0.905 37.557 38.460 0.003 0.000 1.097 19 Y HN -0.399 nan 8.280 nan 0.000 0.523 20 C N 1.327 120.669 119.300 0.069 0.000 2.605 20 C HA 0.164 4.657 4.460 0.056 0.000 0.404 20 C C 0.762 175.767 174.990 0.025 0.000 1.284 20 C CA -1.911 57.133 59.018 0.044 0.000 2.199 20 C CB -0.653 27.101 27.740 0.023 0.000 2.647 20 C HN -0.240 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.715 118.700 0.025 0.000 1.763 21 N HA 0.000 4.749 4.740 0.015 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 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