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 3ik5_1_D DATA FIRST_RESID 63 DATA SEQUENCE AYQQGQNQLY NELNL 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.619 177.584 0.058 0.000 1.274 63 A CA 0.000 52.063 52.037 0.044 0.000 0.836 63 A CB 0.000 19.020 19.000 0.034 0.000 0.831 64 Y N 1.275 121.561 120.300 -0.023 0.000 2.090 64 Y HA -0.042 4.508 4.550 0.000 0.000 0.274 64 Y C 1.949 177.825 175.900 -0.041 0.000 1.110 64 Y CA 2.687 60.770 58.100 -0.030 0.000 1.092 64 Y CB -0.269 38.179 38.460 -0.019 0.000 0.992 64 Y HN 0.309 nan 8.280 nan 0.000 0.479 65 Q N 0.148 119.907 119.800 -0.068 0.000 2.452 65 Q HA -0.118 4.222 4.340 0.000 0.000 0.214 65 Q C 1.649 177.568 176.000 -0.135 0.000 0.966 65 Q CA 0.375 56.068 55.803 -0.183 0.000 0.964 65 Q CB 0.046 28.828 28.738 0.074 0.000 0.992 65 Q HN 0.544 nan 8.270 nan 0.000 0.517 66 Q N -1.985 117.736 119.800 -0.132 0.000 2.471 66 Q HA 0.041 4.381 4.340 0.000 0.000 0.241 66 Q C 1.571 177.485 176.000 -0.142 0.000 0.886 66 Q CA 1.081 56.826 55.803 -0.096 0.000 0.953 66 Q CB 0.161 28.873 28.738 -0.042 0.000 1.108 66 Q HN 0.440 nan 8.270 nan 0.000 0.575 67 G N 0.910 109.606 108.800 -0.173 0.000 2.484 67 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 67 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 67 G C 1.292 176.015 174.900 -0.295 0.000 1.130 67 G CA 0.233 45.222 45.100 -0.184 0.000 0.784 67 G HN 0.337 nan 8.290 nan 0.000 0.543 68 Q N -0.025 119.515 119.800 -0.433 0.000 2.119 68 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 68 Q C 2.387 177.889 176.000 -0.831 0.000 0.972 68 Q CA 1.175 56.569 55.803 -0.680 0.000 0.847 68 Q CB -0.161 28.140 28.738 -0.728 0.000 0.903 68 Q HN 0.425 nan 8.270 nan 0.000 0.433 69 N N 0.534 118.978 118.700 -0.427 0.000 2.244 69 N HA -0.192 4.548 4.740 0.000 0.000 0.183 69 N C 2.060 177.490 175.510 -0.133 0.000 1.016 69 N CA 1.783 54.724 53.050 -0.183 0.000 0.866 69 N CB -0.136 38.327 38.487 -0.039 0.000 0.980 69 N HN 0.336 nan 8.380 nan 0.000 0.430 70 Q N 0.614 120.317 119.800 -0.161 0.000 2.084 70 Q HA -0.040 4.301 4.340 0.000 0.000 0.202 70 Q C 2.360 178.302 176.000 -0.097 0.000 0.978 70 Q CA 1.603 57.345 55.803 -0.101 0.000 0.844 70 Q CB -1.033 27.647 28.738 -0.097 0.000 0.898 70 Q HN 0.536 nan 8.270 nan 0.000 0.426 71 L N -1.140 119.975 121.223 -0.180 0.000 2.027 71 L HA -0.113 4.227 4.340 0.000 0.000 0.206 71 L C 2.694 179.564 176.870 0.001 0.000 1.074 71 L CA 1.190 55.954 54.840 -0.128 0.000 0.745 71 L CB -0.578 41.355 42.059 -0.209 0.000 0.898 71 L HN 0.440 nan 8.230 nan 0.000 0.433 72 Y N 0.539 120.816 120.300 -0.038 0.000 2.256 72 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 72 Y C 2.556 178.442 175.900 -0.023 0.000 1.155 72 Y CA 0.656 58.738 58.100 -0.030 0.000 1.203 72 Y CB -1.052 37.388 38.460 -0.034 0.000 0.980 72 Y HN 0.294 nan 8.280 nan 0.000 0.530 73 N N 0.339 119.115 118.700 0.127 0.000 2.244 73 N HA -0.140 4.601 4.740 0.000 0.000 0.183 73 N C 1.524 177.061 175.510 0.045 0.000 1.016 73 N CA 1.052 54.142 53.050 0.067 0.000 0.866 73 N CB -0.337 38.172 38.487 0.036 0.000 0.980 73 N HN 0.524 nan 8.380 nan 0.000 0.430 74 E N -0.148 120.077 120.200 0.041 0.000 2.333 74 E HA -0.093 4.257 4.350 0.000 0.000 0.198 74 E C 0.459 177.078 176.600 0.032 0.000 1.007 74 E CA 0.550 56.967 56.400 0.028 0.000 0.845 74 E CB 0.096 29.808 29.700 0.020 0.000 0.766 74 E HN 0.191 nan 8.360 nan 0.000 0.507 75 L N 0.383 121.635 121.223 0.049 0.000 2.667 75 L HA 0.129 4.469 4.340 0.000 0.000 0.232 75 L C -0.044 176.840 176.870 0.022 0.000 1.138 75 L CA 0.045 54.906 54.840 0.036 0.000 0.921 75 L CB -0.196 41.890 42.059 0.045 0.000 1.180 75 L HN -0.050 nan 8.230 nan 0.000 0.487 76 N N 0.347 119.063 118.700 0.026 0.000 2.721 76 N HA -0.211 4.529 4.740 0.000 0.000 0.249 76 N C -0.415 175.101 175.510 0.010 0.000 1.072 76 N CA 0.859 53.919 53.050 0.017 0.000 0.710 76 N CB -1.229 37.263 38.487 0.008 0.000 0.993 76 N HN 0.301 nan 8.380 nan 0.000 0.547 77 L N 0.000 121.235 121.223 0.020 0.000 0.000 77 L HA 0.000 4.340 4.340 0.000 0.000 0.000 77 L CA 0.000 54.831 54.840 -0.014 0.000 0.000 77 L CB 0.000 42.011 42.059 -0.080 0.000 0.000 77 L HN 0.000 nan 8.230 nan 0.000 0.000