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 1qiy_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 I N 0.206 120.661 120.570 -0.191 0.000 2.194 2 I HA -0.185 3.984 4.170 -0.001 0.000 0.246 2 I C 2.596 178.595 176.117 -0.197 0.000 1.093 2 I CA 1.825 62.882 61.300 -0.406 0.000 1.355 2 I CB -0.086 37.417 38.000 -0.828 0.000 1.046 2 I HN 0.248 nan 8.210 nan 0.000 0.413 3 V N 1.852 121.683 119.914 -0.137 0.000 2.287 3 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 3 V C 2.377 178.440 176.094 -0.051 0.000 1.053 3 V CA 2.333 64.582 62.300 -0.084 0.000 1.027 3 V CB -0.890 30.895 31.823 -0.063 0.000 0.646 3 V HN 0.583 nan 8.190 nan 0.000 0.447 4 E N -0.687 119.491 120.200 -0.035 0.000 2.385 4 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 4 E C 1.920 178.516 176.600 -0.007 0.000 1.013 4 E CA 0.271 56.661 56.400 -0.017 0.000 0.866 4 E CB -0.180 29.516 29.700 -0.008 0.000 0.832 4 E HN 0.561 nan 8.360 nan 0.000 0.500 5 Q N 0.687 120.486 119.800 -0.002 0.000 1.994 5 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 5 Q C 2.237 178.240 176.000 0.004 0.000 0.976 5 Q CA 1.386 57.200 55.803 0.018 0.000 0.828 5 Q CB -0.455 28.319 28.738 0.060 0.000 0.894 5 Q HN 0.352 nan 8.270 nan 0.000 0.432 6 c N -0.457 118.132 118.600 -0.019 0.000 2.626 6 c HA 0.137 4.706 4.570 -0.001 0.000 0.266 6 c C 2.157 176.231 174.090 -0.027 0.000 1.317 6 c CA -0.555 55.761 56.329 -0.023 0.000 1.716 6 c CB -0.887 41.598 42.510 -0.042 0.000 1.819 6 c HN 0.475 nan 8.230 nan 0.000 0.578 7 C N 1.050 120.333 119.300 -0.028 0.000 3.038 7 C HA 0.086 4.545 4.460 -0.001 0.000 0.279 7 C C 2.554 177.536 174.990 -0.014 0.000 1.276 7 C CA 0.869 59.873 59.018 -0.023 0.000 1.697 7 C CB -1.437 26.285 27.740 -0.030 0.000 2.032 7 C HN 0.807 nan 8.230 nan 0.000 0.636 8 T N -1.879 112.669 114.554 -0.010 0.000 3.034 8 T HA 0.146 4.496 4.350 -0.001 0.000 0.248 8 T C 0.580 175.280 174.700 -0.000 0.000 1.040 8 T CA 0.681 62.779 62.100 -0.004 0.000 1.107 8 T CB 0.020 68.887 68.868 -0.002 0.000 0.932 8 T HN 0.449 nan 8.240 nan 0.000 0.474 9 S N 0.827 116.528 115.700 0.002 0.000 2.579 9 S HA 0.693 5.162 4.470 -0.001 0.000 0.272 9 S C -1.002 173.602 174.600 0.008 0.000 1.141 9 S CA -1.181 57.022 58.200 0.006 0.000 0.843 9 S CB 1.340 64.546 63.200 0.010 0.000 1.122 9 S HN 0.156 nan 8.310 nan 0.000 0.468 10 I N 1.543 122.119 120.570 0.011 0.000 2.452 10 I HA 0.210 4.379 4.170 -0.001 0.000 0.287 10 I C 0.290 176.420 176.117 0.021 0.000 1.079 10 I CA -0.678 60.629 61.300 0.013 0.000 1.387 10 I CB -0.173 37.835 38.000 0.013 0.000 1.404 10 I HN 0.720 nan 8.210 nan 0.000 0.522 11 c N 5.864 124.477 118.600 0.023 0.000 2.452 11 c HA 0.379 4.948 4.570 -0.001 0.000 0.379 11 c C 1.311 175.426 174.090 0.042 0.000 1.275 11 c CA -0.449 55.901 56.329 0.035 0.000 2.056 11 c CB 0.554 43.090 42.510 0.043 0.000 2.506 11 c HN 0.945 nan 8.230 nan 0.000 0.560 12 S N 3.285 119.018 115.700 0.055 0.000 2.641 12 S HA 0.323 4.792 4.470 -0.001 0.000 0.261 12 S C 1.037 175.684 174.600 0.078 0.000 1.257 12 S CA -0.547 57.694 58.200 0.069 0.000 0.983 12 S CB 0.281 63.537 63.200 0.093 0.000 0.990 12 S HN 0.635 nan 8.310 nan 0.000 0.572 13 L N -0.441 120.836 121.223 0.090 0.000 2.201 13 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 13 L C 2.431 179.376 176.870 0.126 0.000 1.105 13 L CA 1.515 56.410 54.840 0.092 0.000 0.775 13 L CB -0.791 41.316 42.059 0.080 0.000 0.913 13 L HN 0.786 nan 8.230 nan 0.000 0.440 14 Y N 1.356 121.669 120.300 0.021 0.000 2.163 14 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 14 Y C 2.669 178.579 175.900 0.016 0.000 1.136 14 Y CA 1.508 59.616 58.100 0.014 0.000 1.147 14 Y CB -0.369 38.096 38.460 0.007 0.000 0.987 14 Y HN 0.158 nan 8.280 nan 0.000 0.509 15 Q N -0.956 118.746 119.800 -0.165 0.000 2.170 15 Q HA -0.161 4.179 4.340 -0.001 0.000 0.203 15 Q C 2.001 177.959 176.000 -0.069 0.000 0.976 15 Q CA 1.290 56.978 55.803 -0.193 0.000 0.858 15 Q CB -0.180 28.538 28.738 -0.032 0.000 0.907 15 Q HN 0.345 nan 8.270 nan 0.000 0.433 16 L N 0.883 122.120 121.223 0.023 0.000 2.156 16 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 16 L C 2.191 179.121 176.870 0.099 0.000 1.095 16 L CA 1.583 56.497 54.840 0.123 0.000 0.770 16 L CB -0.737 41.372 42.059 0.083 0.000 0.914 16 L HN 0.234 nan 8.230 nan 0.000 0.439 17 E N -0.082 120.115 120.200 -0.005 0.000 2.209 17 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 17 E C 1.741 178.275 176.600 -0.110 0.000 0.993 17 E CA 0.938 57.323 56.400 -0.025 0.000 0.819 17 E CB -0.091 29.612 29.700 0.006 0.000 0.745 17 E HN 0.534 nan 8.360 nan 0.000 0.477 18 N N -0.634 117.915 118.700 -0.251 0.000 2.430 18 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 18 N C 0.820 176.027 175.510 -0.506 0.000 1.032 18 N CA 1.020 53.823 53.050 -0.412 0.000 0.893 18 N CB -0.172 37.980 38.487 -0.559 0.000 0.957 18 N HN 0.178 nan 8.380 nan 0.000 0.442 19 Y N -0.863 119.404 120.300 -0.055 0.000 2.458 19 Y HA 0.332 4.882 4.550 0.000 0.000 0.256 19 Y C 0.777 176.662 175.900 -0.024 0.000 1.159 19 Y CA -0.793 57.286 58.100 -0.035 0.000 1.261 19 Y CB -0.334 38.107 38.460 -0.031 0.000 1.119 19 Y HN 0.022 nan 8.280 nan 0.000 0.524 20 C N 1.534 120.869 119.300 0.059 0.000 2.700 20 C HA 0.093 4.553 4.460 -0.001 0.000 0.397 20 C C 0.989 175.992 174.990 0.023 0.000 1.301 20 C CA -0.731 58.313 59.018 0.043 0.000 2.219 20 C CB -0.097 27.660 27.740 0.028 0.000 2.699 20 C HN 0.396 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.059 53.050 0.014 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667