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_B DATA FIRST_RESID 63 DATA SEQUENCE AYQQGQNQLY NELNLG 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 0.000 177.618 177.584 0.057 0.000 1.274 63 A CA 0.000 52.061 52.037 0.040 0.000 0.836 63 A CB 0.000 19.026 19.000 0.044 0.000 0.831 64 Y N 1.409 121.692 120.300 -0.028 0.000 2.184 64 Y HA -0.064 4.485 4.550 -0.001 0.000 0.290 64 Y C 2.412 178.282 175.900 -0.050 0.000 1.129 64 Y CA 2.750 60.829 58.100 -0.035 0.000 1.144 64 Y CB -0.196 38.251 38.460 -0.022 0.000 0.995 64 Y HN 0.471 nan 8.280 nan 0.000 0.513 65 Q N 0.033 119.777 119.800 -0.093 0.000 2.079 65 Q HA -0.267 4.072 4.340 -0.001 0.000 0.200 65 Q C 2.437 178.323 176.000 -0.189 0.000 0.974 65 Q CA 1.907 57.604 55.803 -0.177 0.000 0.840 65 Q CB -0.318 28.411 28.738 -0.015 0.000 0.898 65 Q HN 0.693 nan 8.270 nan 0.000 0.430 66 Q N -0.632 119.101 119.800 -0.112 0.000 2.124 66 Q HA -0.125 4.215 4.340 -0.001 0.000 0.202 66 Q C 1.887 177.795 176.000 -0.153 0.000 0.977 66 Q CA 1.455 57.197 55.803 -0.102 0.000 0.850 66 Q CB -0.317 28.391 28.738 -0.051 0.000 0.901 66 Q HN 0.550 nan 8.270 nan 0.000 0.429 67 G N 0.397 109.092 108.800 -0.176 0.000 2.421 67 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.216 67 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.216 67 G C 1.230 175.944 174.900 -0.310 0.000 1.171 67 G CA 0.726 45.710 45.100 -0.194 0.000 0.775 67 G HN 0.395 nan 8.290 nan 0.000 0.543 68 Q N -0.251 119.264 119.800 -0.475 0.000 2.119 68 Q HA -0.091 4.249 4.340 -0.001 0.000 0.201 68 Q C 2.449 177.848 176.000 -1.001 0.000 0.972 68 Q CA 1.203 56.569 55.803 -0.730 0.000 0.847 68 Q CB -0.176 28.080 28.738 -0.803 0.000 0.903 68 Q HN 0.489 nan 8.270 nan 0.000 0.433 69 N N 0.247 118.583 118.700 -0.606 0.000 2.223 69 N HA -0.210 4.530 4.740 -0.001 0.000 0.185 69 N C 2.098 177.489 175.510 -0.197 0.000 1.016 69 N CA 1.735 54.587 53.050 -0.331 0.000 0.863 69 N CB -0.057 38.370 38.487 -0.100 0.000 0.983 69 N HN 0.328 nan 8.380 nan 0.000 0.429 70 Q N 0.579 120.259 119.800 -0.200 0.000 2.084 70 Q HA -0.030 4.310 4.340 -0.001 0.000 0.202 70 Q C 2.249 178.186 176.000 -0.105 0.000 0.978 70 Q CA 1.496 57.230 55.803 -0.116 0.000 0.844 70 Q CB -1.040 27.636 28.738 -0.103 0.000 0.898 70 Q HN 0.517 nan 8.270 nan 0.000 0.426 71 L N -0.966 120.145 121.223 -0.187 0.000 2.017 71 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 71 L C 2.726 179.606 176.870 0.016 0.000 1.073 71 L CA 1.372 56.142 54.840 -0.116 0.000 0.745 71 L CB -0.749 41.204 42.059 -0.176 0.000 0.894 71 L HN 0.445 nan 8.230 nan 0.000 0.432 72 Y N 0.696 120.972 120.300 -0.039 0.000 2.151 72 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 72 Y C 2.556 178.441 175.900 -0.024 0.000 1.166 72 Y CA 0.754 58.835 58.100 -0.032 0.000 1.163 72 Y CB -1.280 37.158 38.460 -0.035 0.000 0.974 72 Y HN 0.308 nan 8.280 nan 0.000 0.511 73 N N 0.499 119.276 118.700 0.129 0.000 2.272 73 N HA -0.160 4.580 4.740 -0.001 0.000 0.185 73 N C 1.507 177.045 175.510 0.046 0.000 1.014 73 N CA 1.280 54.370 53.050 0.067 0.000 0.870 73 N CB -0.384 38.122 38.487 0.032 0.000 0.975 73 N HN 0.565 nan 8.380 nan 0.000 0.433 74 E N 0.155 120.382 120.200 0.045 0.000 2.204 74 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 74 E C 1.059 177.678 176.600 0.033 0.000 0.989 74 E CA 0.570 56.988 56.400 0.030 0.000 0.824 74 E CB 0.007 29.722 29.700 0.024 0.000 0.756 74 E HN 0.409 nan 8.360 nan 0.000 0.477 75 L N 0.573 121.824 121.223 0.048 0.000 2.628 75 L HA 0.158 4.497 4.340 -0.001 0.000 0.229 75 L C -0.302 176.580 176.870 0.020 0.000 1.137 75 L CA -0.359 54.500 54.840 0.031 0.000 0.909 75 L CB -0.275 41.804 42.059 0.033 0.000 1.137 75 L HN -0.015 nan 8.230 nan 0.000 0.470 76 N N 1.482 120.198 118.700 0.027 0.000 2.708 76 N HA -0.147 4.592 4.740 -0.001 0.000 0.255 76 N C -0.955 174.561 175.510 0.010 0.000 1.046 76 N CA 0.877 53.938 53.050 0.018 0.000 0.715 76 N CB -1.403 37.088 38.487 0.008 0.000 0.895 76 N HN 0.312 nan 8.380 nan 0.000 0.545 77 L N -0.933 120.306 121.223 0.027 0.000 2.393 77 L HA 0.833 5.173 4.340 -0.001 0.000 0.260 77 L C 1.081 177.981 176.870 0.050 0.000 1.002 77 L CA -0.373 54.465 54.840 -0.004 0.000 0.818 77 L CB 2.041 44.046 42.059 -0.091 0.000 1.369 77 L HN 0.355 nan 8.230 nan 0.000 0.412 78 G N 0.000 108.813 108.800 0.021 0.000 5.446 78 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 78 G CA 0.000 45.141 45.100 0.068 0.000 0.502 78 G HN 0.000 nan 8.290 nan 0.000 0.925