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 1zeg_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 I N 0.129 120.437 120.570 -0.436 0.000 2.264 2 I HA -0.159 4.010 4.170 -0.002 0.000 0.248 2 I C 2.429 178.381 176.117 -0.275 0.000 1.111 2 I CA 1.610 62.502 61.300 -0.681 0.000 1.382 2 I CB -0.027 37.264 38.000 -1.182 0.000 1.060 2 I HN 0.239 nan 8.210 nan 0.000 0.418 3 V N 0.833 120.636 119.914 -0.185 0.000 2.358 3 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 3 V C 2.276 178.334 176.094 -0.060 0.000 1.047 3 V CA 1.919 64.156 62.300 -0.104 0.000 1.035 3 V CB -0.707 31.069 31.823 -0.078 0.000 0.658 3 V HN 0.410 nan 8.190 nan 0.000 0.452 4 E N -0.075 120.100 120.200 -0.042 0.000 2.150 4 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 4 E C 2.176 178.776 176.600 0.001 0.000 0.985 4 E CA 1.106 57.499 56.400 -0.012 0.000 0.814 4 E CB -0.208 29.493 29.700 0.002 0.000 0.752 4 E HN 0.664 nan 8.360 nan 0.000 0.466 5 Q N -0.850 118.955 119.800 0.009 0.000 2.163 5 Q HA -0.030 4.309 4.340 -0.002 0.000 0.198 5 Q C 0.954 176.969 176.000 0.026 0.000 0.954 5 Q CA 1.276 57.103 55.803 0.039 0.000 0.851 5 Q CB 0.202 29.003 28.738 0.106 0.000 0.928 5 Q HN 0.342 nan 8.270 nan 0.000 0.459 6 c N -0.782 117.814 118.600 -0.007 0.000 3.183 6 c HA 0.318 4.887 4.570 -0.002 0.000 0.285 6 c C 1.796 175.875 174.090 -0.019 0.000 1.313 6 c CA -0.712 55.612 56.329 -0.007 0.000 1.711 6 c CB -0.599 41.895 42.510 -0.027 0.000 2.135 6 c HN 0.619 nan 8.230 nan 0.000 0.651 7 C N 1.099 120.385 119.300 -0.024 0.000 2.700 7 C HA 0.008 4.467 4.460 -0.002 0.000 0.297 7 C C 2.835 177.820 174.990 -0.009 0.000 1.293 7 C CA 1.294 60.300 59.018 -0.020 0.000 1.756 7 C CB -1.182 26.542 27.740 -0.027 0.000 2.210 7 C HN 0.781 nan 8.230 nan 0.000 0.553 8 T N -1.438 113.113 114.554 -0.004 0.000 2.851 8 T HA 0.027 4.376 4.350 -0.002 0.000 0.262 8 T C 0.749 175.452 174.700 0.006 0.000 1.043 8 T CA 1.044 63.145 62.100 0.001 0.000 1.140 8 T CB -0.042 68.828 68.868 0.004 0.000 0.872 8 T HN 0.323 nan 8.240 nan 0.000 0.446 9 S N 0.162 115.868 115.700 0.010 0.000 2.570 9 S HA 0.625 5.094 4.470 -0.002 0.000 0.286 9 S C -0.871 173.740 174.600 0.019 0.000 1.099 9 S CA -0.891 57.318 58.200 0.015 0.000 0.913 9 S CB 2.158 65.370 63.200 0.020 0.000 1.085 9 S HN 0.480 nan 8.310 nan 0.000 0.480 10 I N 1.932 122.514 120.570 0.020 0.000 2.556 10 I HA 0.180 4.349 4.170 -0.002 0.000 0.284 10 I C -0.389 175.750 176.117 0.037 0.000 1.114 10 I CA 0.109 61.424 61.300 0.024 0.000 1.418 10 I CB 0.061 38.073 38.000 0.021 0.000 1.394 10 I HN 0.584 nan 8.210 nan 0.000 0.552 11 c N 6.618 125.244 118.600 0.044 0.000 2.452 11 c HA 0.444 5.013 4.570 -0.002 0.000 0.379 11 c C 0.770 174.902 174.090 0.070 0.000 1.275 11 c CA -0.545 55.824 56.329 0.067 0.000 2.056 11 c CB 0.195 42.754 42.510 0.082 0.000 2.506 11 c HN 0.901 nan 8.230 nan 0.000 0.560 12 S N 3.351 119.105 115.700 0.090 0.000 2.617 12 S HA 0.297 4.766 4.470 -0.002 0.000 0.259 12 S C 1.028 175.692 174.600 0.107 0.000 1.301 12 S CA -0.526 57.731 58.200 0.096 0.000 0.984 12 S CB 0.306 63.577 63.200 0.118 0.000 0.954 12 S HN 0.629 nan 8.310 nan 0.000 0.572 13 L N -0.349 120.936 121.223 0.102 0.000 2.083 13 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 13 L C 2.453 179.390 176.870 0.112 0.000 1.083 13 L CA 1.685 56.580 54.840 0.091 0.000 0.752 13 L CB -0.804 41.301 42.059 0.076 0.000 0.899 13 L HN 0.822 nan 8.230 nan 0.000 0.433 14 Y N 1.250 121.561 120.300 0.018 0.000 2.128 14 Y HA -0.322 4.227 4.550 -0.002 0.000 0.284 14 Y C 2.737 178.643 175.900 0.009 0.000 1.154 14 Y CA 1.834 59.939 58.100 0.008 0.000 1.149 14 Y CB -0.220 38.243 38.460 0.004 0.000 0.976 14 Y HN 0.180 nan 8.280 nan 0.000 0.505 15 Q N -0.294 119.564 119.800 0.097 0.000 2.119 15 Q HA -0.151 4.188 4.340 -0.002 0.000 0.201 15 Q C 2.263 178.278 176.000 0.024 0.000 0.972 15 Q CA 1.645 57.465 55.803 0.029 0.000 0.847 15 Q CB -0.175 28.640 28.738 0.128 0.000 0.903 15 Q HN 0.517 nan 8.270 nan 0.000 0.433 16 L N 0.587 121.857 121.223 0.078 0.000 2.201 16 L HA -0.147 4.191 4.340 -0.002 0.000 0.212 16 L C 1.910 178.825 176.870 0.074 0.000 1.105 16 L CA 0.837 55.771 54.840 0.156 0.000 0.775 16 L CB -0.222 41.899 42.059 0.104 0.000 0.913 16 L HN 0.234 nan 8.230 nan 0.000 0.440 17 E N 0.202 120.358 120.200 -0.074 0.000 2.333 17 E HA -0.191 4.158 4.350 -0.002 0.000 0.198 17 E C 1.453 177.918 176.600 -0.225 0.000 1.007 17 E CA 0.741 57.061 56.400 -0.133 0.000 0.845 17 E CB -0.222 29.361 29.700 -0.194 0.000 0.766 17 E HN 0.611 nan 8.360 nan 0.000 0.507 18 N N -0.322 118.161 118.700 -0.363 0.000 2.520 18 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 18 N C 0.442 175.549 175.510 -0.671 0.000 1.068 18 N CA 0.616 53.331 53.050 -0.558 0.000 0.911 18 N CB 0.108 38.157 38.487 -0.731 0.000 0.961 18 N HN 0.209 nan 8.380 nan 0.000 0.446 19 Y N -0.553 119.709 120.300 -0.064 0.000 2.507 19 Y HA 0.304 4.854 4.550 0.001 0.000 0.254 19 Y C 0.476 176.354 175.900 -0.037 0.000 1.171 19 Y CA -1.029 57.046 58.100 -0.042 0.000 1.238 19 Y CB -0.255 38.185 38.460 -0.032 0.000 1.148 19 Y HN -0.017 nan 8.280 nan 0.000 0.525 20 C N 1.374 120.686 119.300 0.019 0.000 2.604 20 C HA 0.159 4.618 4.460 -0.002 0.000 0.396 20 C C 0.969 175.953 174.990 -0.009 0.000 1.282 20 C CA -0.835 58.187 59.018 0.006 0.000 2.292 20 C CB -0.353 27.376 27.740 -0.018 0.000 2.633 20 C HN 0.516 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.700 118.700 -0.001 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 21 N CB 0.000 38.487 38.487 0.000 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667