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 1ul2_5_A DATA FIRST_RESID 1 DATA SEQUENCE GccSHPAcAG NNQHIc 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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 c N 0.559 119.135 118.600 -0.041 0.000 2.466 2 c HA -0.032 4.197 4.570 -0.568 0.000 0.278 2 c C 1.880 175.965 174.090 -0.008 0.000 1.288 2 c CA 1.299 57.511 56.329 -0.195 0.000 1.722 2 c CB -1.214 41.184 42.510 -0.186 0.000 2.017 2 c HN 0.373 8.577 8.230 -0.043 0.000 0.488 3 c N -0.460 118.154 118.600 0.023 0.000 2.401 3 c HA -0.254 4.327 4.570 0.020 0.000 0.286 3 c C 1.342 175.491 174.090 0.097 0.000 1.332 3 c CA 1.857 58.210 56.329 0.040 0.000 1.795 3 c CB -1.421 41.097 42.510 0.013 0.000 1.922 3 c HN 0.507 8.737 8.230 -0.001 0.000 0.520 4 S N -1.416 114.387 115.700 0.171 0.000 2.555 4 S HA -0.071 4.436 4.470 0.062 0.000 0.230 4 S C -0.345 174.320 174.600 0.107 0.000 0.978 4 S CA 1.242 59.519 58.200 0.129 0.000 0.934 4 S CB 0.038 63.294 63.200 0.093 0.000 0.766 4 S HN -0.219 8.055 8.310 0.195 0.154 0.533 5 H N 1.511 120.576 119.070 -0.007 0.000 2.472 5 H HA 0.301 4.855 4.556 -0.004 0.000 0.335 5 H C -1.505 173.821 175.328 -0.005 0.000 1.136 5 H CA -2.783 53.262 56.048 -0.005 0.000 1.264 5 H CB 0.332 30.090 29.762 -0.005 0.000 1.486 5 H HN -0.129 8.201 8.280 0.413 0.198 0.517 6 P HA -0.105 4.342 4.420 0.044 0.000 0.222 6 P C -0.794 176.541 177.300 0.058 0.000 1.153 6 P CA 1.454 64.587 63.100 0.056 0.000 0.798 6 P CB 0.365 32.083 31.700 0.030 0.000 0.796 7 A N -4.844 118.022 122.820 0.077 0.000 2.370 7 A HA 0.080 4.422 4.320 0.038 0.000 0.238 7 A C 0.086 177.691 177.584 0.035 0.000 1.289 7 A CA -0.032 52.036 52.037 0.051 0.000 0.885 7 A CB -1.002 18.029 19.000 0.050 0.000 0.961 7 A HN 0.026 8.215 8.150 0.114 0.029 0.499 8 c N -1.545 117.079 118.600 0.040 0.000 2.662 8 c HA -0.005 4.553 4.570 -0.021 0.000 0.307 8 c C 0.701 174.790 174.090 -0.002 0.000 1.796 8 c CA 0.935 57.263 56.329 -0.002 0.000 2.153 8 c CB 0.373 42.865 42.510 -0.031 0.000 1.725 8 c HN -0.488 7.686 8.230 0.068 0.096 0.733 9 A N 0.345 123.173 122.820 0.012 0.000 2.024 9 A HA -0.308 4.001 4.320 -0.018 0.000 0.220 9 A C 1.257 178.849 177.584 0.013 0.000 1.164 9 A CA 2.786 54.825 52.037 0.003 0.000 0.643 9 A CB -0.635 18.373 19.000 0.013 0.000 0.806 9 A HN -0.323 7.847 8.150 0.034 0.000 0.451 10 G N -3.572 105.241 108.800 0.022 0.000 2.442 10 G HA2 -0.260 3.716 3.960 0.027 0.000 0.219 10 G HA3 -0.260 3.716 3.960 0.026 0.000 0.219 10 G C 0.941 175.863 174.900 0.035 0.000 1.141 10 G CA 1.514 46.630 45.100 0.027 0.000 0.763 10 G HN -0.096 8.181 8.290 0.025 0.029 0.554 11 N N -1.160 117.560 118.700 0.033 0.000 2.432 11 N HA 0.100 4.878 4.740 0.064 0.000 0.174 11 N C -0.030 175.526 175.510 0.077 0.000 1.037 11 N CA 1.253 54.335 53.050 0.054 0.000 0.892 11 N CB 2.046 40.556 38.487 0.039 0.000 1.049 11 N HN -0.635 7.649 8.380 0.022 0.110 0.442 12 N N 0.289 118.991 118.700 0.003 0.000 2.451 12 N HA 0.204 4.837 4.740 -0.178 0.000 0.264 12 N C -0.107 175.321 175.510 -0.137 0.000 1.167 12 N CA -0.096 52.882 53.050 -0.120 0.000 0.898 12 N CB 0.326 38.730 38.487 -0.138 0.000 1.176 12 N HN 0.219 8.489 8.380 -0.004 0.107 0.507 13 Q N -1.298 118.503 119.800 0.003 0.000 2.124 13 Q HA -0.320 4.049 4.340 -0.004 -0.031 0.202 13 Q C 0.855 176.865 176.000 0.016 0.000 0.977 13 Q CA 2.791 58.607 55.803 0.022 0.000 0.850 13 Q CB -0.570 28.208 28.738 0.068 0.000 0.901 13 Q HN 0.143 8.364 8.270 0.078 0.095 0.429 14 H N -5.082 113.989 119.070 0.001 0.000 2.428 14 H HA -0.165 4.391 4.556 0.001 0.000 0.296 14 H C 0.834 176.162 175.328 -0.000 0.000 1.062 14 H CA 1.850 57.898 56.048 0.000 0.000 1.350 14 H CB -0.274 29.487 29.762 -0.000 0.000 1.403 14 H HN -0.058 8.375 8.280 0.271 0.009 0.533 15 I N -0.808 119.361 120.570 -0.667 0.000 2.090 15 I HA -0.302 3.685 4.170 -0.305 0.000 0.236 15 I C 0.975 176.990 176.117 -0.170 0.000 1.064 15 I CA 1.741 62.799 61.300 -0.404 0.000 1.324 15 I CB -0.368 37.381 38.000 -0.418 0.000 1.044 15 I HN -0.649 6.838 8.210 -1.054 0.091 0.399 16 c N 0.000 118.515 118.600 -0.142 0.000 2.653 16 c HA 0.000 4.533 4.570 -0.062 0.000 0.325 16 c CA 0.000 56.287 56.329 -0.071 0.000 1.963 16 c CB 0.000 42.479 42.510 -0.052 0.000 2.134 16 c HN 0.000 8.121 8.230 -0.181 0.000 0.568