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 2oly_1_I 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.142 45.100 0.069 0.000 0.502 2 I N 0.020 120.472 120.570 -0.196 0.000 2.264 2 I HA -0.160 4.010 4.170 0.001 0.000 0.248 2 I C 2.433 178.400 176.117 -0.249 0.000 1.111 2 I CA 1.636 62.616 61.300 -0.534 0.000 1.382 2 I CB -0.027 37.380 38.000 -0.988 0.000 1.060 2 I HN 0.254 nan 8.210 nan 0.000 0.418 3 V N 0.833 120.655 119.914 -0.154 0.000 2.307 3 V HA -0.264 3.857 4.120 0.001 0.000 0.245 3 V C 2.301 178.362 176.094 -0.055 0.000 1.045 3 V CA 2.093 64.337 62.300 -0.094 0.000 1.024 3 V CB -0.694 31.087 31.823 -0.069 0.000 0.651 3 V HN 0.445 nan 8.190 nan 0.000 0.449 4 E N -0.419 119.760 120.200 -0.035 0.000 2.085 4 E HA -0.261 4.089 4.350 0.001 0.000 0.194 4 E C 2.369 178.967 176.600 -0.004 0.000 0.994 4 E CA 1.294 57.687 56.400 -0.012 0.000 0.801 4 E CB -0.114 29.587 29.700 0.002 0.000 0.743 4 E HN 0.532 nan 8.360 nan 0.000 0.453 5 Q N -0.788 119.013 119.800 0.001 0.000 2.137 5 Q HA -0.031 4.309 4.340 0.001 0.000 0.198 5 Q C 1.848 177.855 176.000 0.013 0.000 0.960 5 Q CA 0.908 56.729 55.803 0.030 0.000 0.847 5 Q CB 0.250 29.048 28.738 0.100 0.000 0.915 5 Q HN 0.349 nan 8.270 nan 0.000 0.448 6 c N -1.659 116.927 118.600 -0.025 0.000 3.336 6 c HA 0.251 4.821 4.570 0.001 0.000 0.291 6 c C 2.027 176.099 174.090 -0.029 0.000 1.363 6 c CA -0.706 55.608 56.329 -0.026 0.000 1.737 6 c CB -0.364 42.112 42.510 -0.057 0.000 2.274 6 c HN 0.452 nan 8.230 nan 0.000 0.663 7 C N 1.440 120.721 119.300 -0.032 0.000 2.912 7 C HA 0.037 4.498 4.460 0.001 0.000 0.274 7 C C 2.697 177.678 174.990 -0.014 0.000 1.248 7 C CA 1.200 60.202 59.018 -0.025 0.000 1.694 7 C CB -1.273 26.448 27.740 -0.032 0.000 2.024 7 C HN 0.806 nan 8.230 nan 0.000 0.605 8 T N -1.116 113.432 114.554 -0.009 0.000 2.755 8 T HA 0.040 4.390 4.350 0.001 0.000 0.251 8 T C 0.760 175.460 174.700 0.001 0.000 1.044 8 T CA 0.942 63.040 62.100 -0.003 0.000 1.154 8 T CB -0.161 68.707 68.868 0.000 0.000 0.866 8 T HN 0.314 nan 8.240 nan 0.000 0.416 9 S N 0.335 116.037 115.700 0.004 0.000 2.566 9 S HA 0.645 5.115 4.470 0.001 0.000 0.298 9 S C -0.280 174.326 174.600 0.010 0.000 1.083 9 S CA -0.856 57.349 58.200 0.009 0.000 0.978 9 S CB 1.433 64.641 63.200 0.013 0.000 1.073 9 S HN 0.402 nan 8.310 nan 0.000 0.491 10 I N 1.593 122.170 120.570 0.012 0.000 2.683 10 I HA 0.044 4.215 4.170 0.001 0.000 0.286 10 I C -0.175 175.957 176.117 0.025 0.000 1.175 10 I CA 0.034 61.343 61.300 0.015 0.000 1.429 10 I CB -0.012 37.998 38.000 0.016 0.000 1.371 10 I HN 0.460 nan 8.210 nan 0.000 0.569 11 c N 5.808 124.424 118.600 0.026 0.000 2.307 11 c HA 0.341 4.912 4.570 0.001 0.000 0.340 11 c C 0.909 175.028 174.090 0.048 0.000 1.275 11 c CA -0.725 55.629 56.329 0.042 0.000 1.811 11 c CB 0.293 42.832 42.510 0.048 0.000 2.372 11 c HN 0.903 nan 8.230 nan 0.000 0.531 12 S N 3.648 119.387 115.700 0.065 0.000 2.589 12 S HA 0.212 4.682 4.470 0.001 0.000 0.265 12 S C 1.071 175.724 174.600 0.089 0.000 1.342 12 S CA -0.447 57.801 58.200 0.081 0.000 1.005 12 S CB 0.348 63.615 63.200 0.113 0.000 0.909 12 S HN 0.663 nan 8.310 nan 0.000 0.555 13 L N 0.221 121.501 121.223 0.094 0.000 2.131 13 L HA -0.097 4.243 4.340 0.001 0.000 0.210 13 L C 2.411 179.359 176.870 0.131 0.000 1.092 13 L CA 1.706 56.603 54.840 0.094 0.000 0.759 13 L CB -0.693 41.416 42.059 0.083 0.000 0.903 13 L HN 0.855 nan 8.230 nan 0.000 0.435 14 Y N 1.093 121.409 120.300 0.026 0.000 2.181 14 Y HA -0.280 4.271 4.550 0.001 0.000 0.288 14 Y C 2.677 178.594 175.900 0.028 0.000 1.146 14 Y CA 1.571 59.684 58.100 0.021 0.000 1.164 14 Y CB -0.337 38.131 38.460 0.013 0.000 0.982 14 Y HN 0.190 nan 8.280 nan 0.000 0.515 15 Q N -0.217 119.557 119.800 -0.044 0.000 2.050 15 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 15 Q C 2.303 178.289 176.000 -0.024 0.000 0.980 15 Q CA 1.965 57.708 55.803 -0.100 0.000 0.840 15 Q CB -0.317 28.433 28.738 0.020 0.000 0.898 15 Q HN 0.495 nan 8.270 nan 0.000 0.424 16 L N 0.810 122.071 121.223 0.063 0.000 2.265 16 L HA -0.172 4.168 4.340 0.001 0.000 0.215 16 L C 2.423 179.364 176.870 0.118 0.000 1.117 16 L CA 0.753 55.687 54.840 0.155 0.000 0.782 16 L CB -0.435 41.682 42.059 0.096 0.000 0.914 16 L HN 0.321 nan 8.230 nan 0.000 0.441 17 E N 0.734 120.935 120.200 0.001 0.000 2.219 17 E HA -0.248 4.103 4.350 0.001 0.000 0.198 17 E C 1.543 178.091 176.600 -0.087 0.000 0.998 17 E CA 0.969 57.350 56.400 -0.032 0.000 0.818 17 E CB 0.001 29.669 29.700 -0.052 0.000 0.741 17 E HN 0.586 nan 8.360 nan 0.000 0.477 18 N N -0.270 118.316 118.700 -0.190 0.000 2.443 18 N HA -0.168 4.572 4.740 0.001 0.000 0.184 18 N C 0.842 176.123 175.510 -0.381 0.000 1.037 18 N CA 0.902 53.754 53.050 -0.330 0.000 0.896 18 N CB -0.125 38.063 38.487 -0.499 0.000 0.959 18 N HN 0.358 nan 8.380 nan 0.000 0.442 19 Y N 0.205 120.473 120.300 -0.053 0.000 2.457 19 Y HA 0.176 4.726 4.550 -0.000 0.000 0.263 19 Y C 1.337 177.221 175.900 -0.026 0.000 1.164 19 Y CA -0.656 57.423 58.100 -0.035 0.000 1.274 19 Y CB -0.068 38.374 38.460 -0.030 0.000 1.097 19 Y HN -0.065 nan 8.280 nan 0.000 0.523 20 C N 0.879 120.221 119.300 0.070 0.000 2.705 20 C HA 0.077 4.537 4.460 0.001 0.000 0.365 20 C C 1.038 176.042 174.990 0.023 0.000 1.353 20 C CA -0.663 58.382 59.018 0.044 0.000 2.339 20 C CB -0.243 27.512 27.740 0.025 0.000 2.576 20 C HN 0.432 nan 8.230 nan 0.000 0.716 21 N N 0.000 118.712 118.700 0.021 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.057 53.050 0.012 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667