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 3ir0_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 I N 0.914 121.430 120.570 -0.090 0.000 2.127 2 I HA -0.095 4.071 4.170 -0.008 0.000 0.241 2 I C 2.829 178.833 176.117 -0.190 0.000 1.075 2 I CA 2.127 63.288 61.300 -0.232 0.000 1.334 2 I CB -0.320 37.217 38.000 -0.771 0.000 1.040 2 I HN 0.261 nan 8.210 nan 0.000 0.405 3 V N 0.805 120.603 119.914 -0.192 0.000 2.252 3 V HA -0.329 3.786 4.120 -0.008 0.000 0.249 3 V C 2.472 178.520 176.094 -0.076 0.000 1.056 3 V CA 2.302 64.526 62.300 -0.126 0.000 1.022 3 V CB -1.066 30.700 31.823 -0.096 0.000 0.641 3 V HN 0.426 nan 8.190 nan 0.000 0.445 4 E N 0.076 120.244 120.200 -0.054 0.000 2.000 4 E HA -0.247 4.098 4.350 -0.008 0.000 0.199 4 E C 2.216 178.798 176.600 -0.029 0.000 1.011 4 E CA 1.634 58.015 56.400 -0.031 0.000 0.836 4 E CB -0.745 28.945 29.700 -0.016 0.000 0.778 4 E HN 0.610 nan 8.360 nan 0.000 0.462 5 Q N 0.238 120.024 119.800 -0.023 0.000 2.045 5 Q HA -0.311 4.024 4.340 -0.008 0.000 0.215 5 Q C 2.207 178.194 176.000 -0.023 0.000 1.026 5 Q CA 2.671 58.464 55.803 -0.016 0.000 0.885 5 Q CB -0.596 28.139 28.738 -0.006 0.000 0.984 5 Q HN 0.425 nan 8.270 nan 0.000 0.414 6 c N -0.302 118.275 118.600 -0.039 0.000 2.409 6 c HA -0.145 4.421 4.570 -0.008 0.000 0.284 6 c C 2.964 177.035 174.090 -0.031 0.000 1.354 6 c CA 0.785 57.091 56.329 -0.038 0.000 1.787 6 c CB -1.389 41.085 42.510 -0.060 0.000 1.900 6 c HN 0.743 nan 8.230 nan 0.000 0.520 7 C N 0.758 120.039 119.300 -0.032 0.000 2.525 7 C HA 0.014 4.469 4.460 -0.008 0.000 0.291 7 C C 2.989 177.969 174.990 -0.017 0.000 1.351 7 C CA 1.513 60.516 59.018 -0.025 0.000 1.771 7 C CB -1.318 26.405 27.740 -0.028 0.000 2.177 7 C HN 0.749 nan 8.230 nan 0.000 0.510 8 T N -1.342 113.203 114.554 -0.015 0.000 2.770 8 T HA 0.095 4.441 4.350 -0.008 0.000 0.258 8 T C 1.177 175.873 174.700 -0.007 0.000 1.039 8 T CA 1.414 63.508 62.100 -0.010 0.000 1.143 8 T CB -0.310 68.553 68.868 -0.008 0.000 0.866 8 T HN 0.406 nan 8.240 nan 0.000 0.428 9 S N 0.576 116.273 115.700 -0.006 0.000 2.721 9 S HA 0.741 5.207 4.470 -0.008 0.000 0.296 9 S C -0.141 174.456 174.600 -0.004 0.000 1.093 9 S CA -0.883 57.316 58.200 -0.002 0.000 0.959 9 S CB 0.833 64.034 63.200 0.002 0.000 1.301 9 S HN 0.629 nan 8.310 nan 0.000 0.550 10 I N -0.002 120.568 120.570 0.001 0.000 2.525 10 I HA 0.811 4.977 4.170 -0.008 0.000 0.301 10 I C -0.645 175.475 176.117 0.006 0.000 0.992 10 I CA -0.864 60.437 61.300 0.002 0.000 1.162 10 I CB 1.155 39.158 38.000 0.006 0.000 1.332 10 I HN 0.699 nan 8.210 nan 0.000 0.458 11 c N 2.381 120.983 118.600 0.004 0.000 2.889 11 c HA 0.867 5.433 4.570 -0.008 0.000 0.307 11 c C 0.388 174.490 174.090 0.020 0.000 1.251 11 c CA -0.486 55.852 56.329 0.016 0.000 1.593 11 c CB 0.989 43.502 42.510 0.006 0.000 2.104 11 c HN 1.000 nan 8.230 nan 0.000 0.476 12 S N 1.480 117.207 115.700 0.046 0.000 2.646 12 S HA 0.508 4.973 4.470 -0.008 0.000 0.276 12 S C 0.888 175.495 174.600 0.010 0.000 1.222 12 S CA -0.827 57.406 58.200 0.054 0.000 1.014 12 S CB 0.632 63.916 63.200 0.140 0.000 0.991 12 S HN 0.823 nan 8.310 nan 0.000 0.533 13 L N -0.037 121.138 121.223 -0.082 0.000 2.081 13 L HA -0.175 4.160 4.340 -0.008 0.000 0.212 13 L C 2.186 178.938 176.870 -0.197 0.000 1.080 13 L CA 1.710 56.436 54.840 -0.189 0.000 0.754 13 L CB -0.887 40.976 42.059 -0.327 0.000 0.893 13 L HN 0.730 nan 8.230 nan 0.000 0.433 14 Y N 0.375 120.690 120.300 0.026 0.000 2.207 14 Y HA -0.266 4.282 4.550 -0.003 0.000 0.287 14 Y C 2.812 178.740 175.900 0.047 0.000 1.156 14 Y CA 1.216 59.334 58.100 0.031 0.000 1.182 14 Y CB -0.609 37.865 38.460 0.023 0.000 0.979 14 Y HN 0.252 nan 8.280 nan 0.000 0.521 15 Q N -0.466 119.447 119.800 0.188 0.000 2.167 15 Q HA -0.134 4.201 4.340 -0.008 0.000 0.202 15 Q C 2.179 178.287 176.000 0.179 0.000 0.970 15 Q CA 1.078 56.976 55.803 0.158 0.000 0.855 15 Q CB -0.217 28.592 28.738 0.118 0.000 0.911 15 Q HN 0.506 nan 8.270 nan 0.000 0.438 16 L N 0.504 121.794 121.223 0.111 0.000 2.217 16 L HA -0.127 4.209 4.340 -0.008 0.000 0.211 16 L C 2.089 179.061 176.870 0.170 0.000 1.107 16 L CA 0.831 55.733 54.840 0.104 0.000 0.783 16 L CB -0.282 41.786 42.059 0.014 0.000 0.919 16 L HN 0.287 nan 8.230 nan 0.000 0.442 17 E N 0.352 120.625 120.200 0.121 0.000 2.209 17 E HA -0.207 4.138 4.350 -0.008 0.000 0.196 17 E C 1.521 178.188 176.600 0.111 0.000 0.993 17 E CA 0.787 57.250 56.400 0.104 0.000 0.819 17 E CB -0.051 29.709 29.700 0.099 0.000 0.745 17 E HN 0.523 nan 8.360 nan 0.000 0.477 18 N N 0.010 118.793 118.700 0.139 0.000 2.513 18 N HA -0.160 4.575 4.740 -0.008 0.000 0.187 18 N C 0.742 176.132 175.510 -0.199 0.000 1.056 18 N CA 0.988 54.031 53.050 -0.012 0.000 0.907 18 N CB -0.142 38.327 38.487 -0.030 0.000 0.954 18 N HN 0.340 nan 8.380 nan 0.000 0.445 19 Y N -0.272 120.035 120.300 0.013 0.000 2.458 19 Y HA 0.226 4.773 4.550 -0.005 0.000 0.256 19 Y C 0.909 176.812 175.900 0.005 0.000 1.159 19 Y CA -0.708 57.396 58.100 0.007 0.000 1.261 19 Y CB 0.130 38.593 38.460 0.005 0.000 1.119 19 Y HN -0.088 nan 8.280 nan 0.000 0.524 20 C N 0.960 120.313 119.300 0.088 0.000 2.595 20 C HA 0.189 4.644 4.460 -0.008 0.000 0.384 20 C C 1.033 176.038 174.990 0.025 0.000 1.289 20 C CA -0.913 58.139 59.018 0.056 0.000 2.372 20 C CB -0.021 27.745 27.740 0.044 0.000 2.593 20 C HN 0.390 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.714 118.700 0.024 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.058 53.050 0.014 0.000 0.885 21 N CB 0.000 38.496 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667