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 2cnz_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSADIVFSSP 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.859 174.900 -0.069 0.000 0.946 1 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 2 S N -1.040 114.585 115.700 -0.125 0.000 2.547 2 S HA 0.761 5.231 4.470 0.001 0.000 0.270 2 S C -1.318 173.182 174.600 -0.167 0.000 1.150 2 S CA -0.904 57.259 58.200 -0.061 0.000 0.850 2 S CB 1.552 64.759 63.200 0.013 0.000 1.118 2 S HN 0.666 nan 8.310 nan 0.000 0.461 3 F N 1.230 121.180 119.950 0.001 0.000 2.375 3 F HA 0.495 5.022 4.527 0.000 0.000 0.333 3 F C 0.224 176.025 175.800 0.001 0.000 1.104 3 F CA -1.002 56.999 58.000 0.001 0.000 1.149 3 F CB 0.829 39.830 39.000 0.001 0.000 1.190 3 F HN 0.333 nan 8.300 nan 0.000 0.533 4 L N 5.829 127.149 121.223 0.162 0.000 2.314 4 L HA 0.252 4.592 4.340 0.001 0.000 0.275 4 L C -1.536 175.392 176.870 0.097 0.000 1.068 4 L CA -1.890 53.007 54.840 0.094 0.000 0.894 4 L CB 0.546 42.633 42.059 0.047 0.000 1.275 4 L HN 0.374 nan 8.230 nan 0.000 0.432 5 P HA -0.124 nan 4.420 nan 0.000 0.218 5 P C 0.892 178.216 177.300 0.041 0.000 1.148 5 P CA 1.098 64.233 63.100 0.058 0.000 0.822 5 P CB 0.424 32.148 31.700 0.040 0.000 0.784 6 N N -0.254 118.468 118.700 0.036 0.000 2.512 6 N HA -0.062 4.679 4.740 0.001 0.000 0.183 6 N C 1.552 177.078 175.510 0.026 0.000 1.073 6 N CA 1.201 54.266 53.050 0.026 0.000 0.911 6 N CB -0.388 38.111 38.487 0.021 0.000 0.964 6 N HN 0.312 nan 8.380 nan 0.000 0.447 7 S N -0.578 115.143 115.700 0.035 0.000 2.548 7 S HA 0.035 4.505 4.470 0.001 0.000 0.215 7 S C 0.621 175.243 174.600 0.037 0.000 0.976 7 S CA -0.389 57.831 58.200 0.033 0.000 0.908 7 S CB 0.238 63.460 63.200 0.036 0.000 0.781 7 S HN 0.233 nan 8.310 nan 0.000 0.519 8 E N 1.469 121.693 120.200 0.040 0.000 2.384 8 E HA 0.134 4.484 4.350 0.001 0.000 0.266 8 E C -0.546 176.068 176.600 0.024 0.000 1.012 8 E CA 0.188 56.610 56.400 0.036 0.000 0.901 8 E CB 0.360 30.077 29.700 0.029 0.000 0.967 8 E HN 0.515 nan 8.360 nan 0.000 0.435 9 Q N 2.894 122.708 119.800 0.022 0.000 2.421 9 Q HA 0.245 4.586 4.340 0.001 0.000 0.280 9 Q C -1.231 174.778 176.000 0.014 0.000 1.085 9 Q CA -0.808 55.005 55.803 0.016 0.000 0.807 9 Q CB 2.331 31.078 28.738 0.016 0.000 1.405 9 Q HN 0.516 nan 8.270 nan 0.000 0.419 10 Q N 1.603 121.410 119.800 0.010 0.000 2.282 10 Q HA 0.510 4.851 4.340 0.001 0.000 0.260 10 Q C -1.569 174.436 176.000 0.009 0.000 0.964 10 Q CA -0.530 55.278 55.803 0.009 0.000 0.880 10 Q CB 1.463 30.205 28.738 0.006 0.000 1.286 10 Q HN 0.357 nan 8.270 nan 0.000 0.445 11 K N 1.112 121.518 120.400 0.010 0.000 2.427 11 K HA 0.502 4.822 4.320 0.001 0.000 0.252 11 K C -1.716 174.889 176.600 0.009 0.000 0.931 11 K CA -0.348 55.944 56.287 0.009 0.000 0.793 11 K CB 2.413 34.919 32.500 0.009 0.000 1.211 11 K HN 0.482 nan 8.250 nan 0.000 0.426 12 S N 1.402 117.107 115.700 0.008 0.000 2.568 12 S HA 0.937 5.408 4.470 0.001 0.000 0.293 12 S C -1.702 172.903 174.600 0.008 0.000 1.089 12 S CA -0.310 57.895 58.200 0.009 0.000 0.945 12 S CB 1.340 64.545 63.200 0.009 0.000 1.077 12 S HN 0.714 nan 8.310 nan 0.000 0.485 13 A N 2.328 125.154 122.820 0.010 0.000 2.606 13 A HA 0.689 5.010 4.320 0.001 0.000 0.293 13 A C -2.040 175.551 177.584 0.012 0.000 1.082 13 A CA -0.729 51.313 52.037 0.007 0.000 0.685 13 A CB 1.327 20.329 19.000 0.003 0.000 1.284 13 A HN 0.665 nan 8.150 nan 0.000 0.408 14 D N 1.546 121.951 120.400 0.008 0.000 2.280 14 D HA 0.485 5.125 4.640 0.001 0.000 0.236 14 D C -0.480 175.825 176.300 0.007 0.000 1.082 14 D CA 0.042 54.051 54.000 0.015 0.000 0.834 14 D CB 1.232 42.040 40.800 0.013 0.000 1.100 14 D HN 0.281 nan 8.370 nan 0.000 0.486 15 I N 2.781 123.367 120.570 0.026 0.000 2.315 15 I HA 0.226 4.396 4.170 0.001 0.000 0.291 15 I C 0.063 176.197 176.117 0.029 0.000 1.006 15 I CA -0.763 60.538 61.300 0.002 0.000 1.265 15 I CB 1.045 39.079 38.000 0.057 0.000 1.387 15 I HN -0.007 nan 8.210 nan 0.000 0.475 16 V N 7.368 127.241 119.914 -0.069 0.000 2.384 16 V HA 0.400 4.521 4.120 0.001 0.000 0.287 16 V C -0.412 175.611 176.094 -0.118 0.000 1.020 16 V CA -0.573 61.720 62.300 -0.012 0.000 0.850 16 V CB 1.310 33.122 31.823 -0.018 0.000 0.987 16 V HN 0.329 nan 8.190 nan 0.000 0.436 17 F N 3.186 123.137 119.950 0.001 0.000 2.404 17 F HA 0.568 5.095 4.527 0.000 0.000 0.354 17 F C 0.859 176.660 175.800 0.001 0.000 1.122 17 F CA -0.271 57.729 58.000 0.001 0.000 1.080 17 F CB 1.876 40.876 39.000 0.001 0.000 1.131 17 F HN 0.545 nan 8.300 nan 0.000 0.471 18 S N 1.174 116.953 115.700 0.131 0.000 2.651 18 S HA 0.601 5.071 4.470 0.001 0.000 0.291 18 S C -0.214 174.436 174.600 0.083 0.000 1.141 18 S CA -0.949 57.300 58.200 0.081 0.000 1.027 18 S CB 1.388 64.609 63.200 0.034 0.000 1.043 18 S HN 0.424 nan 8.310 nan 0.000 0.530 19 S N 2.433 118.167 115.700 0.057 0.000 2.549 19 S HA 0.747 5.218 4.470 0.001 0.000 0.283 19 S C -1.076 173.545 174.600 0.036 0.000 1.320 19 S CA 0.262 58.489 58.200 0.044 0.000 1.058 19 S CB 0.248 63.467 63.200 0.031 0.000 0.882 19 S HN 1.184 nan 8.310 nan 0.000 0.498 20 P HA 0.000 nan 4.420 nan 0.000 0.000 20 P CA 0.000 nan 63.100 nan 0.000 0.000 20 P CB 0.000 nan 31.700 nan 0.000 0.000