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 2jmn_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 3.982 3.960 0.037 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.123 45.100 0.037 0.000 0.502 2 I N 0.032 120.581 120.570 -0.036 0.000 3.616 2 I HA 0.236 4.323 4.170 -0.139 0.000 0.296 2 I C -0.011 176.016 176.117 -0.149 0.000 1.226 2 I CA 0.532 61.725 61.300 -0.179 0.000 1.394 2 I CB 1.202 38.887 38.000 -0.525 0.000 1.171 2 I HN -0.311 7.884 8.210 -0.024 0.000 0.442 3 V N 1.190 121.042 119.914 -0.104 0.000 2.546 3 V HA -0.347 3.718 4.120 -0.092 0.000 0.254 3 V C 0.881 176.939 176.094 -0.059 0.000 1.076 3 V CA 2.997 65.250 62.300 -0.077 0.000 1.087 3 V CB -0.454 31.339 31.823 -0.049 0.000 0.674 3 V HN -0.053 8.086 8.190 -0.084 0.000 0.470 4 E N -4.442 115.729 120.200 -0.048 0.000 2.290 4 E HA 0.035 4.366 4.350 -0.032 0.000 0.199 4 E C 2.352 178.931 176.600 -0.035 0.000 0.912 4 E CA 1.165 57.545 56.400 -0.033 0.000 0.924 4 E CB 0.266 29.954 29.700 -0.020 0.000 0.901 4 E HN -0.225 8.065 8.360 -0.047 0.042 0.487 5 Q N -0.195 119.581 119.800 -0.039 0.000 2.226 5 Q HA -0.207 4.122 4.340 -0.017 0.000 0.204 5 Q C 1.177 177.148 176.000 -0.048 0.000 0.975 5 Q CA 2.935 58.719 55.803 -0.031 0.000 0.866 5 Q CB 0.088 28.816 28.738 -0.017 0.000 0.915 5 Q HN -0.190 7.992 8.270 -0.042 0.063 0.440 6 c N -4.493 114.061 118.600 -0.077 0.000 2.820 6 c HA 0.160 4.694 4.570 -0.061 0.000 0.323 6 c C 1.023 175.079 174.090 -0.056 0.000 1.279 6 c CA 0.703 56.985 56.329 -0.078 0.000 1.790 6 c CB -0.060 42.374 42.510 -0.127 0.000 2.328 6 c HN 0.186 8.329 8.230 -0.090 0.033 0.579 7 C N -0.959 118.309 119.300 -0.053 0.000 2.551 7 C HA 0.131 4.569 4.460 -0.036 0.000 0.277 7 C C 1.073 176.047 174.990 -0.027 0.000 1.349 7 C CA 1.620 60.615 59.018 -0.039 0.000 1.750 7 C CB -0.489 27.228 27.740 -0.039 0.000 2.058 7 C HN 0.032 8.143 8.230 -0.060 0.083 0.518 8 T N 0.173 114.711 114.554 -0.026 0.000 3.021 8 T HA 0.003 4.344 4.350 -0.015 0.000 0.245 8 T C -0.016 174.676 174.700 -0.014 0.000 1.028 8 T CA 2.466 64.556 62.100 -0.018 0.000 1.139 8 T CB 0.874 69.733 68.868 -0.015 0.000 0.884 8 T HN 0.384 8.458 8.240 -0.031 0.147 0.457 9 S N 0.446 116.137 115.700 -0.016 0.000 2.894 9 S HA 0.338 4.803 4.470 -0.008 0.000 0.298 9 S C -1.455 173.137 174.600 -0.014 0.000 1.054 9 S CA -1.086 57.107 58.200 -0.011 0.000 0.903 9 S CB 1.814 65.010 63.200 -0.007 0.000 1.356 9 S HN -0.509 7.788 8.310 -0.022 0.000 0.626 10 I N -0.485 120.080 120.570 -0.008 0.000 2.648 10 I HA 0.106 4.268 4.170 -0.013 0.000 0.304 10 I C -0.518 175.596 176.117 -0.004 0.000 1.009 10 I CA -0.754 60.542 61.300 -0.007 0.000 1.114 10 I CB 1.746 39.746 38.000 0.001 0.000 1.293 10 I HN 0.032 8.240 8.210 -0.003 0.000 0.449 11 c N 4.854 123.450 118.600 -0.006 0.000 2.482 11 c HA 0.402 4.980 4.570 0.013 0.000 0.317 11 c C -0.480 173.623 174.090 0.022 0.000 1.197 11 c CA -2.365 53.967 56.329 0.004 0.000 1.432 11 c CB 1.753 44.249 42.510 -0.022 0.000 2.062 11 c HN 0.038 8.262 8.230 -0.010 0.000 0.471 12 S N 2.379 118.104 115.700 0.042 0.000 2.580 12 S HA 0.046 4.550 4.470 0.056 0.000 0.274 12 S C 1.306 175.958 174.600 0.087 0.000 1.329 12 S CA -0.448 57.794 58.200 0.069 0.000 1.036 12 S CB 1.176 64.437 63.200 0.102 0.000 0.919 12 S HN 0.039 8.373 8.310 0.040 0.000 0.515 13 L N 4.212 125.492 121.223 0.094 0.000 2.021 13 L HA -0.369 4.020 4.340 0.083 0.000 0.215 13 L C 1.683 178.653 176.870 0.167 0.000 1.074 13 L CA 4.053 58.957 54.840 0.106 0.000 0.760 13 L CB -0.631 41.484 42.059 0.093 0.000 0.889 13 L HN 0.585 8.863 8.230 0.081 0.000 0.433 14 Y N -1.698 118.629 120.300 0.044 0.000 2.069 14 Y HA -0.467 4.319 4.550 0.031 -0.218 0.278 14 Y C 2.152 178.087 175.900 0.058 0.000 1.175 14 Y CA 2.355 60.478 58.100 0.039 0.000 1.134 14 Y CB -0.904 37.572 38.460 0.025 0.000 0.965 14 Y HN -0.217 8.220 8.280 0.263 0.001 0.498 15 Q N -2.971 116.702 119.800 -0.212 0.000 2.170 15 Q HA -0.338 3.656 4.340 -0.576 0.000 0.203 15 Q C 3.122 179.195 176.000 0.121 0.000 0.976 15 Q CA 2.669 58.326 55.803 -0.244 0.000 0.858 15 Q CB -0.191 28.503 28.738 -0.073 0.000 0.907 15 Q HN -0.625 7.636 8.270 -0.015 0.000 0.433 16 L N -0.013 121.312 121.223 0.170 0.000 2.291 16 L HA -0.228 4.341 4.340 0.382 0.000 0.214 16 L C 2.104 179.146 176.870 0.287 0.000 1.120 16 L CA 2.818 57.816 54.840 0.264 0.000 0.799 16 L CB 0.126 42.236 42.059 0.086 0.000 0.925 16 L HN 0.481 8.666 8.230 0.100 0.105 0.446 17 E N -1.144 119.152 120.200 0.161 0.000 2.358 17 E HA -0.115 4.310 4.350 0.125 0.000 0.195 17 E C 1.849 178.477 176.600 0.048 0.000 1.010 17 E CA 2.026 58.500 56.400 0.123 0.000 0.856 17 E CB -0.295 29.495 29.700 0.151 0.000 0.795 17 E HN 0.506 8.697 8.360 0.127 0.246 0.504 18 N N -1.453 117.199 118.700 -0.080 0.000 2.521 18 N HA -0.124 4.514 4.740 -0.170 0.000 0.188 18 N C -0.116 175.130 175.510 -0.441 0.000 1.146 18 N CA 1.282 54.153 53.050 -0.298 0.000 0.893 18 N CB 0.103 38.285 38.487 -0.508 0.000 0.975 18 N HN -0.498 7.675 8.380 -0.063 0.170 0.451 19 Y N -3.880 116.400 120.300 -0.034 0.000 2.467 19 Y HA 0.060 4.594 4.550 -0.026 0.000 0.250 19 Y C 0.111 176.004 175.900 -0.011 0.000 1.155 19 Y CA -0.211 57.874 58.100 -0.024 0.000 1.249 19 Y CB 0.604 39.048 38.460 -0.026 0.000 1.146 19 Y HN -0.736 7.440 8.280 0.158 0.199 0.524 20 C N 0.343 119.705 119.300 0.103 0.000 2.574 20 C HA 0.075 4.582 4.460 0.078 0.000 0.335 20 C C 0.406 175.417 174.990 0.035 0.000 1.493 20 C CA -0.168 58.891 59.018 0.069 0.000 2.217 20 C CB 1.220 28.996 27.740 0.060 0.000 2.056 20 C HN -0.518 7.597 8.230 0.080 0.163 0.607 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.746 4.740 0.011 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 8.399 8.380 0.032 0.000 0.667