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 2om0_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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 2 I N 0.229 120.652 120.570 -0.244 0.000 2.286 2 I HA -0.090 4.080 4.170 0.000 0.000 0.248 2 I C 2.486 178.464 176.117 -0.232 0.000 1.115 2 I CA 1.375 62.355 61.300 -0.533 0.000 1.392 2 I CB -0.054 37.346 38.000 -1.002 0.000 1.065 2 I HN 0.227 nan 8.210 nan 0.000 0.418 3 V N 1.026 120.845 119.914 -0.157 0.000 2.270 3 V HA -0.264 3.857 4.120 0.000 0.000 0.245 3 V C 2.294 178.358 176.094 -0.049 0.000 1.043 3 V CA 2.128 64.374 62.300 -0.090 0.000 1.014 3 V CB -0.739 31.042 31.823 -0.070 0.000 0.645 3 V HN 0.448 nan 8.190 nan 0.000 0.447 4 E N -0.292 119.889 120.200 -0.031 0.000 2.110 4 E HA -0.300 4.051 4.350 0.000 0.000 0.193 4 E C 2.243 178.846 176.600 0.006 0.000 0.988 4 E CA 1.453 57.849 56.400 -0.007 0.000 0.804 4 E CB -0.113 29.590 29.700 0.005 0.000 0.745 4 E HN 0.637 nan 8.360 nan 0.000 0.458 5 Q N -0.283 119.526 119.800 0.015 0.000 2.049 5 Q HA -0.099 4.242 4.340 0.000 0.000 0.198 5 Q C 1.566 177.583 176.000 0.028 0.000 0.971 5 Q CA 1.335 57.163 55.803 0.043 0.000 0.833 5 Q CB 0.212 29.015 28.738 0.109 0.000 0.896 5 Q HN 0.294 nan 8.270 nan 0.000 0.434 6 c N -1.248 117.350 118.600 -0.002 0.000 3.228 6 c HA 0.285 4.855 4.570 0.000 0.000 0.290 6 c C 1.864 175.945 174.090 -0.015 0.000 1.301 6 c CA -0.652 55.676 56.329 -0.002 0.000 1.703 6 c CB -0.279 42.220 42.510 -0.018 0.000 2.141 6 c HN 0.613 nan 8.230 nan 0.000 0.656 7 C N 1.140 120.426 119.300 -0.022 0.000 2.912 7 C HA 0.047 4.507 4.460 0.000 0.000 0.274 7 C C 2.688 177.672 174.990 -0.009 0.000 1.248 7 C CA 1.204 60.210 59.018 -0.020 0.000 1.694 7 C CB -1.337 26.385 27.740 -0.028 0.000 2.024 7 C HN 0.798 nan 8.230 nan 0.000 0.605 8 T N -1.279 113.272 114.554 -0.004 0.000 3.031 8 T HA 0.119 4.469 4.350 0.000 0.000 0.254 8 T C 0.630 175.333 174.700 0.006 0.000 1.060 8 T CA 0.884 62.985 62.100 0.001 0.000 1.135 8 T CB -0.049 68.821 68.868 0.004 0.000 0.896 8 T HN 0.485 nan 8.240 nan 0.000 0.472 9 S N 0.078 115.785 115.700 0.011 0.000 2.618 9 S HA 0.677 5.148 4.470 0.000 0.000 0.277 9 S C -0.786 173.825 174.600 0.018 0.000 1.138 9 S CA -1.222 56.987 58.200 0.014 0.000 0.844 9 S CB 1.026 64.237 63.200 0.017 0.000 1.127 9 S HN 0.317 nan 8.310 nan 0.000 0.474 10 I N 1.201 121.783 120.570 0.019 0.000 2.533 10 I HA 0.150 4.320 4.170 0.000 0.000 0.284 10 I C 0.019 176.156 176.117 0.033 0.000 1.109 10 I CA -0.314 60.999 61.300 0.022 0.000 1.412 10 I CB 0.021 38.033 38.000 0.020 0.000 1.396 10 I HN 0.569 nan 8.210 nan 0.000 0.543 11 c N 5.547 124.170 118.600 0.039 0.000 2.452 11 c HA 0.289 4.859 4.570 0.000 0.000 0.379 11 c C 1.050 175.176 174.090 0.059 0.000 1.275 11 c CA -0.598 55.766 56.329 0.058 0.000 2.056 11 c CB 0.480 43.035 42.510 0.076 0.000 2.506 11 c HN 0.910 nan 8.230 nan 0.000 0.560 12 S N 3.665 119.408 115.700 0.072 0.000 2.589 12 S HA 0.199 4.669 4.470 0.000 0.000 0.265 12 S C 1.088 175.740 174.600 0.085 0.000 1.342 12 S CA -0.428 57.819 58.200 0.079 0.000 1.005 12 S CB 0.295 63.557 63.200 0.102 0.000 0.909 12 S HN 0.634 nan 8.310 nan 0.000 0.555 13 L N 0.078 121.351 121.223 0.084 0.000 2.079 13 L HA -0.114 4.227 4.340 0.000 0.000 0.210 13 L C 2.440 179.365 176.870 0.091 0.000 1.081 13 L CA 1.957 56.843 54.840 0.077 0.000 0.752 13 L CB -0.826 41.275 42.059 0.069 0.000 0.896 13 L HN 0.857 nan 8.230 nan 0.000 0.433 14 Y N 1.038 121.346 120.300 0.013 0.000 2.181 14 Y HA -0.274 4.276 4.550 0.000 0.000 0.288 14 Y C 2.747 178.646 175.900 -0.001 0.000 1.146 14 Y CA 1.613 59.714 58.100 0.002 0.000 1.164 14 Y CB -0.187 38.271 38.460 -0.004 0.000 0.982 14 Y HN 0.179 nan 8.280 nan 0.000 0.515 15 Q N -0.103 119.718 119.800 0.034 0.000 2.084 15 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 15 Q C 2.268 178.249 176.000 -0.031 0.000 0.978 15 Q CA 1.958 57.745 55.803 -0.027 0.000 0.844 15 Q CB -0.264 28.521 28.738 0.078 0.000 0.898 15 Q HN 0.522 nan 8.270 nan 0.000 0.426 16 L N 0.531 121.782 121.223 0.046 0.000 2.131 16 L HA -0.183 4.158 4.340 0.000 0.000 0.210 16 L C 2.042 178.942 176.870 0.051 0.000 1.092 16 L CA 1.022 55.947 54.840 0.141 0.000 0.759 16 L CB -0.324 41.793 42.059 0.097 0.000 0.903 16 L HN 0.244 nan 8.230 nan 0.000 0.435 17 E N -0.062 120.073 120.200 -0.107 0.000 2.265 17 E HA -0.232 4.118 4.350 0.000 0.000 0.196 17 E C 1.680 178.113 176.600 -0.278 0.000 0.996 17 E CA 0.570 56.868 56.400 -0.171 0.000 0.832 17 E CB -0.142 29.431 29.700 -0.212 0.000 0.756 17 E HN 0.370 nan 8.360 nan 0.000 0.491 18 N N 0.272 118.703 118.700 -0.448 0.000 2.258 18 N HA -0.200 4.540 4.740 0.000 0.000 0.187 18 N C 0.739 175.873 175.510 -0.626 0.000 1.012 18 N CA 1.271 53.953 53.050 -0.613 0.000 0.870 18 N CB -0.069 37.921 38.487 -0.828 0.000 0.977 18 N HN 0.262 nan 8.380 nan 0.000 0.434 19 Y N -0.751 119.500 120.300 -0.081 0.000 2.457 19 Y HA 0.307 4.857 4.550 0.000 0.000 0.263 19 Y C 0.981 176.854 175.900 -0.045 0.000 1.164 19 Y CA -0.805 57.263 58.100 -0.053 0.000 1.274 19 Y CB -0.464 37.971 38.460 -0.043 0.000 1.097 19 Y HN -0.055 nan 8.280 nan 0.000 0.523 20 C N 1.962 121.272 119.300 0.016 0.000 2.689 20 C HA 0.088 4.548 4.460 0.000 0.000 0.409 20 C C 0.980 175.966 174.990 -0.007 0.000 1.293 20 C CA -0.983 58.038 59.018 0.005 0.000 2.136 20 C CB -0.220 27.507 27.740 -0.021 0.000 2.719 20 C HN 0.412 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667