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 4ins_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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 I N 0.908 121.435 120.570 -0.072 0.000 2.163 2 I HA -0.122 4.045 4.170 -0.006 0.000 0.243 2 I C 2.900 178.913 176.117 -0.175 0.000 1.085 2 I CA 1.847 63.039 61.300 -0.180 0.000 1.347 2 I CB -0.252 37.415 38.000 -0.556 0.000 1.044 2 I HN 0.243 nan 8.210 nan 0.000 0.408 3 V N 0.449 120.256 119.914 -0.178 0.000 2.255 3 V HA -0.317 3.799 4.120 -0.006 0.000 0.247 3 V C 2.455 178.505 176.094 -0.073 0.000 1.051 3 V CA 2.260 64.486 62.300 -0.123 0.000 1.018 3 V CB -0.889 30.872 31.823 -0.104 0.000 0.641 3 V HN 0.411 nan 8.190 nan 0.000 0.445 4 E N -0.177 119.990 120.200 -0.055 0.000 2.047 4 E HA -0.216 4.131 4.350 -0.006 0.000 0.191 4 E C 2.244 178.827 176.600 -0.028 0.000 0.987 4 E CA 1.292 57.672 56.400 -0.033 0.000 0.799 4 E CB -0.428 29.259 29.700 -0.021 0.000 0.752 4 E HN 0.630 nan 8.360 nan 0.000 0.449 5 Q N 0.089 119.873 119.800 -0.027 0.000 2.112 5 Q HA -0.216 4.120 4.340 -0.006 0.000 0.206 5 Q C 1.952 177.941 176.000 -0.018 0.000 0.987 5 Q CA 1.885 57.679 55.803 -0.015 0.000 0.858 5 Q CB -0.239 28.495 28.738 -0.007 0.000 0.905 5 Q HN 0.373 nan 8.270 nan 0.000 0.420 6 c N -0.487 118.094 118.600 -0.033 0.000 2.422 6 c HA -0.112 4.455 4.570 -0.006 0.000 0.279 6 c C 2.949 177.025 174.090 -0.023 0.000 1.305 6 c CA 0.576 56.888 56.329 -0.028 0.000 1.757 6 c CB -1.175 41.307 42.510 -0.047 0.000 1.962 6 c HN 0.737 nan 8.230 nan 0.000 0.499 7 C N 1.063 120.348 119.300 -0.026 0.000 2.519 7 C HA -0.023 4.433 4.460 -0.006 0.000 0.281 7 C C 3.114 178.096 174.990 -0.013 0.000 1.331 7 C CA 1.794 60.800 59.018 -0.020 0.000 1.725 7 C CB -1.336 26.390 27.740 -0.023 0.000 2.079 7 C HN 0.748 nan 8.230 nan 0.000 0.496 8 T N -2.010 112.536 114.554 -0.012 0.000 2.896 8 T HA 0.015 4.362 4.350 -0.006 0.000 0.263 8 T C 1.487 176.185 174.700 -0.004 0.000 1.050 8 T CA 1.810 63.906 62.100 -0.008 0.000 1.140 8 T CB -0.279 68.585 68.868 -0.007 0.000 0.877 8 T HN 0.476 nan 8.240 nan 0.000 0.457 9 S N 0.610 116.308 115.700 -0.004 0.000 4.311 9 S HA 0.726 5.192 4.470 -0.006 0.000 0.200 9 S C -0.338 174.262 174.600 0.001 0.000 1.007 9 S CA -0.289 57.911 58.200 0.000 0.000 1.754 9 S CB 0.199 63.401 63.200 0.003 0.000 0.728 9 S HN 0.662 nan 8.310 nan 0.000 0.760 10 I N -0.199 120.373 120.570 0.004 0.000 3.006 10 I HA 0.766 4.933 4.170 -0.006 0.000 0.306 10 I C -1.230 174.894 176.117 0.012 0.000 1.250 10 I CA -1.211 60.094 61.300 0.007 0.000 0.996 10 I CB 1.701 39.707 38.000 0.011 0.000 1.261 10 I HN 0.811 nan 8.210 nan 0.000 0.442 11 c N 1.044 119.654 118.600 0.016 0.000 3.173 11 c HA 0.906 5.472 4.570 -0.006 0.000 0.310 11 c C -0.020 174.093 174.090 0.038 0.000 1.306 11 c CA -0.241 56.104 56.329 0.027 0.000 1.426 11 c CB 1.086 43.604 42.510 0.014 0.000 1.800 11 c HN 1.114 nan 8.230 nan 0.000 0.470 12 S N 0.985 116.724 115.700 0.065 0.000 2.621 12 S HA 0.612 5.078 4.470 -0.006 0.000 0.302 12 S C 0.629 175.269 174.600 0.066 0.000 1.093 12 S CA -0.887 57.368 58.200 0.092 0.000 1.017 12 S CB 1.002 64.309 63.200 0.178 0.000 1.077 12 S HN 0.863 nan 8.310 nan 0.000 0.517 13 L N 0.054 121.279 121.223 0.004 0.000 2.131 13 L HA -0.108 4.229 4.340 -0.006 0.000 0.210 13 L C 1.948 178.731 176.870 -0.146 0.000 1.092 13 L CA 1.456 56.225 54.840 -0.119 0.000 0.759 13 L CB -0.754 41.167 42.059 -0.230 0.000 0.903 13 L HN 0.763 nan 8.230 nan 0.000 0.435 14 Y N 0.192 120.510 120.300 0.030 0.000 2.293 14 Y HA -0.220 4.329 4.550 -0.003 0.000 0.291 14 Y C 2.769 178.696 175.900 0.046 0.000 1.137 14 Y CA 0.929 59.048 58.100 0.031 0.000 1.202 14 Y CB -0.409 38.064 38.460 0.021 0.000 0.990 14 Y HN 0.216 nan 8.280 nan 0.000 0.537 15 Q N -0.003 119.911 119.800 0.190 0.000 2.079 15 Q HA -0.147 4.190 4.340 -0.006 0.000 0.200 15 Q C 2.202 178.325 176.000 0.205 0.000 0.974 15 Q CA 1.420 57.324 55.803 0.169 0.000 0.840 15 Q CB -0.293 28.530 28.738 0.142 0.000 0.898 15 Q HN 0.503 nan 8.270 nan 0.000 0.430 16 L N 0.766 122.076 121.223 0.144 0.000 2.131 16 L HA -0.175 4.161 4.340 -0.006 0.000 0.210 16 L C 2.057 179.041 176.870 0.190 0.000 1.092 16 L CA 1.003 55.946 54.840 0.171 0.000 0.759 16 L CB -0.448 41.642 42.059 0.053 0.000 0.903 16 L HN 0.304 nan 8.230 nan 0.000 0.435 17 E N 0.352 120.608 120.200 0.094 0.000 2.331 17 E HA -0.194 4.152 4.350 -0.006 0.000 0.199 17 E C 1.445 178.066 176.600 0.036 0.000 1.008 17 E CA 0.655 57.086 56.400 0.052 0.000 0.843 17 E CB -0.090 29.627 29.700 0.028 0.000 0.761 17 E HN 0.558 nan 8.360 nan 0.000 0.507 18 N N -0.132 118.591 118.700 0.037 0.000 2.512 18 N HA -0.114 4.622 4.740 -0.006 0.000 0.183 18 N C 0.725 175.966 175.510 -0.449 0.000 1.073 18 N CA 0.830 53.770 53.050 -0.184 0.000 0.911 18 N CB -0.057 38.297 38.487 -0.223 0.000 0.964 18 N HN 0.348 nan 8.380 nan 0.000 0.447 19 Y N 0.050 120.352 120.300 0.004 0.000 2.466 19 Y HA 0.207 4.755 4.550 -0.004 0.000 0.272 19 Y C 1.019 176.917 175.900 -0.002 0.000 1.169 19 Y CA -0.652 57.449 58.100 0.001 0.000 1.285 19 Y CB 0.036 38.495 38.460 -0.001 0.000 1.078 19 Y HN -0.088 nan 8.280 nan 0.000 0.523 20 C N 1.190 120.517 119.300 0.046 0.000 2.595 20 C HA 0.104 4.560 4.460 -0.006 0.000 0.384 20 C C 1.067 176.057 174.990 -0.000 0.000 1.289 20 C CA -0.948 58.088 59.018 0.030 0.000 2.372 20 C CB -0.006 27.744 27.740 0.016 0.000 2.593 20 C HN 0.414 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.704 118.700 0.006 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667