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 2yu7_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATEQEITXAE LNLQK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -1.444 113.110 114.554 -0.000 0.000 3.728 2 T HA -0.259 4.091 4.350 -0.000 0.000 0.355 2 T C -0.442 174.258 174.700 -0.000 0.000 0.760 2 T CA 1.323 63.423 62.100 -0.000 0.000 1.841 2 T CB -1.430 67.438 68.868 -0.000 0.000 1.853 2 T HN 0.142 8.382 8.240 -0.000 0.000 0.743 3 E N 1.112 121.312 120.200 -0.000 0.000 2.397 3 E HA -0.237 4.113 4.350 -0.000 0.000 0.254 3 E C -0.422 176.178 176.600 -0.000 0.000 1.231 3 E CA -0.400 56.000 56.400 -0.000 0.000 0.954 3 E CB 0.600 30.299 29.700 -0.000 0.000 1.024 3 E HN -0.125 8.206 8.360 -0.000 0.029 0.481 4 Q N 0.267 120.067 119.800 -0.000 0.000 2.607 4 Q HA 0.171 4.511 4.340 -0.000 0.000 0.247 4 Q C -1.088 174.912 176.000 -0.000 0.000 1.033 4 Q CA -0.277 55.526 55.803 -0.000 0.000 0.769 4 Q CB -0.090 28.648 28.738 -0.000 0.000 1.169 4 Q HN 0.266 8.536 8.270 -0.000 0.000 0.508 5 E N 6.240 126.440 120.200 -0.000 0.000 2.373 5 E HA 0.131 4.481 4.350 -0.000 0.000 0.233 5 E C -0.428 176.172 176.600 -0.000 0.000 1.035 5 E CA -1.142 55.258 56.400 -0.000 0.000 0.930 5 E CB -0.675 29.025 29.700 -0.000 0.000 1.278 5 E HN 0.303 8.663 8.360 -0.000 0.000 0.452 6 I N -0.030 120.540 120.570 -0.000 0.000 3.055 6 I HA -0.214 3.956 4.170 -0.000 0.000 0.308 6 I C 0.569 176.686 176.117 -0.000 0.000 1.224 6 I CA 0.523 61.823 61.300 -0.000 0.000 1.443 6 I CB -0.320 37.680 38.000 -0.000 0.000 1.318 6 I HN -0.081 8.129 8.210 -0.000 0.000 0.577 10 E N 4.338 124.538 120.200 -0.000 0.000 2.127 10 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 10 E C -0.615 175.985 176.600 -0.000 0.000 1.144 10 E CA -0.678 55.722 56.400 -0.000 0.000 1.144 10 E CB -0.302 29.398 29.700 -0.000 0.000 1.297 10 E HN 0.143 8.503 8.360 -0.000 0.000 0.469 11 L N 2.618 123.841 121.223 -0.000 0.000 2.510 11 L HA -0.269 4.071 4.340 -0.000 0.000 0.300 11 L C -0.722 176.148 176.870 -0.000 0.000 1.283 11 L CA 0.577 55.417 54.840 -0.000 0.000 0.834 11 L CB 0.285 42.344 42.059 -0.000 0.000 1.085 11 L HN -0.153 8.033 8.230 -0.000 0.044 0.545 12 N N -0.132 118.568 118.700 -0.000 0.000 2.321 12 N HA 0.117 4.857 4.740 -0.000 0.000 0.299 12 N C -1.501 174.009 175.510 -0.000 0.000 1.048 12 N CA -0.300 52.750 53.050 -0.000 0.000 0.836 12 N CB 0.836 39.323 38.487 -0.000 0.000 1.269 12 N HN -0.046 8.334 8.380 -0.000 0.000 0.486 13 L N 3.010 124.233 121.223 -0.000 0.000 2.503 13 L HA 0.328 4.668 4.340 -0.000 0.000 0.248 13 L C 0.341 177.211 176.870 -0.000 0.000 1.126 13 L CA -1.136 53.704 54.840 -0.000 0.000 0.929 13 L CB 1.318 43.377 42.059 -0.000 0.000 1.544 13 L HN -0.113 8.117 8.230 -0.000 0.000 0.404 14 Q N -0.593 119.207 119.800 -0.000 0.000 2.182 14 Q HA -0.320 4.020 4.340 -0.000 0.000 0.213 14 Q C -0.041 175.959 176.000 -0.000 0.000 1.000 14 Q CA 1.827 57.630 55.803 -0.000 0.000 0.889 14 Q CB -0.430 28.308 28.738 -0.000 0.000 0.932 14 Q HN -0.022 8.248 8.270 -0.000 0.000 0.415 15 K N 0.000 120.400 120.400 -0.000 0.000 2.780 15 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 15 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 15 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 15 K HN 0.000 8.241 8.250 -0.000 0.009 0.543