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 2om0_1_G 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.063 120.611 120.570 -0.035 0.000 2.264 2 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 2 I C 2.479 178.513 176.117 -0.138 0.000 1.111 2 I CA 1.593 62.748 61.300 -0.242 0.000 1.382 2 I CB -0.049 37.532 38.000 -0.699 0.000 1.060 2 I HN 0.256 nan 8.210 nan 0.000 0.418 3 V N 1.029 120.887 119.914 -0.093 0.000 2.261 3 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 3 V C 2.377 178.454 176.094 -0.029 0.000 1.047 3 V CA 2.065 64.329 62.300 -0.060 0.000 1.015 3 V CB -0.728 31.067 31.823 -0.046 0.000 0.642 3 V HN 0.415 nan 8.190 nan 0.000 0.446 4 E N 0.108 120.301 120.200 -0.011 0.000 2.058 4 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 4 E C 2.179 178.787 176.600 0.014 0.000 0.997 4 E CA 1.782 58.185 56.400 0.005 0.000 0.801 4 E CB -0.437 29.272 29.700 0.014 0.000 0.746 4 E HN 0.718 nan 8.360 nan 0.000 0.450 5 Q N -0.826 118.991 119.800 0.028 0.000 2.167 5 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 5 Q C 0.866 176.887 176.000 0.036 0.000 0.970 5 Q CA 1.531 57.365 55.803 0.052 0.000 0.855 5 Q CB 0.076 28.885 28.738 0.118 0.000 0.911 5 Q HN 0.340 nan 8.270 nan 0.000 0.438 6 c N -0.943 117.661 118.600 0.005 0.000 3.385 6 c HA 0.355 4.925 4.570 -0.000 0.000 0.288 6 c C 1.192 175.276 174.090 -0.010 0.000 1.429 6 c CA -0.731 55.597 56.329 -0.001 0.000 1.778 6 c CB -0.308 42.183 42.510 -0.031 0.000 2.503 6 c HN 0.580 nan 8.230 nan 0.000 0.646 7 C N 0.629 119.923 119.300 -0.011 0.000 2.974 7 C HA 0.166 4.626 4.460 -0.000 0.000 0.282 7 C C 2.081 177.068 174.990 -0.004 0.000 1.292 7 C CA 0.451 59.462 59.018 -0.012 0.000 1.710 7 C CB -1.446 26.283 27.740 -0.018 0.000 2.036 7 C HN 0.717 nan 8.230 nan 0.000 0.629 8 T N -0.335 114.220 114.554 0.002 0.000 3.138 8 T HA 0.078 4.428 4.350 -0.000 0.000 0.245 8 T C 0.780 175.485 174.700 0.008 0.000 0.982 8 T CA 0.489 62.591 62.100 0.004 0.000 1.134 8 T CB 0.080 68.951 68.868 0.006 0.000 1.032 8 T HN 0.479 nan 8.240 nan 0.000 0.442 9 S N 1.328 117.035 115.700 0.012 0.000 2.509 9 S HA 0.665 5.135 4.470 -0.000 0.000 0.297 9 S C -0.308 174.304 174.600 0.019 0.000 1.118 9 S CA -0.847 57.363 58.200 0.016 0.000 1.074 9 S CB 0.567 63.778 63.200 0.018 0.000 1.038 9 S HN 0.313 nan 8.310 nan 0.000 0.498 10 I N 2.068 122.650 120.570 0.019 0.000 2.598 10 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 10 I C 0.129 176.267 176.117 0.035 0.000 1.140 10 I CA -0.364 60.949 61.300 0.022 0.000 1.420 10 I CB 0.086 38.097 38.000 0.019 0.000 1.387 10 I HN 0.645 nan 8.210 nan 0.000 0.553 11 c N 5.838 124.462 118.600 0.040 0.000 2.499 11 c HA 0.249 4.818 4.570 -0.000 0.000 0.386 11 c C 1.032 175.162 174.090 0.067 0.000 1.293 11 c CA -0.764 55.603 56.329 0.064 0.000 1.884 11 c CB -0.378 42.180 42.510 0.080 0.000 2.509 11 c HN 0.888 nan 8.230 nan 0.000 0.566 12 S N 3.925 119.676 115.700 0.085 0.000 2.589 12 S HA 0.210 4.680 4.470 -0.000 0.000 0.265 12 S C 1.211 175.878 174.600 0.111 0.000 1.342 12 S CA -0.586 57.670 58.200 0.094 0.000 1.005 12 S CB 0.308 63.577 63.200 0.115 0.000 0.909 12 S HN 0.640 nan 8.310 nan 0.000 0.555 13 L N -0.090 121.196 121.223 0.104 0.000 2.054 13 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 13 L C 2.416 179.376 176.870 0.150 0.000 1.081 13 L CA 2.344 57.251 54.840 0.112 0.000 0.780 13 L CB -0.894 41.230 42.059 0.108 0.000 0.893 13 L HN 0.779 nan 8.230 nan 0.000 0.438 14 Y N 0.729 121.046 120.300 0.028 0.000 2.128 14 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 14 Y C 2.837 178.755 175.900 0.029 0.000 1.154 14 Y CA 1.841 59.955 58.100 0.022 0.000 1.149 14 Y CB -0.360 38.109 38.460 0.014 0.000 0.976 14 Y HN 0.216 nan 8.280 nan 0.000 0.505 15 Q N -0.486 119.393 119.800 0.132 0.000 2.079 15 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 15 Q C 2.330 178.385 176.000 0.091 0.000 0.974 15 Q CA 1.748 57.591 55.803 0.068 0.000 0.840 15 Q CB -0.313 28.498 28.738 0.121 0.000 0.898 15 Q HN 0.480 nan 8.270 nan 0.000 0.430 16 L N 0.695 122.002 121.223 0.139 0.000 2.127 16 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 16 L C 2.371 179.344 176.870 0.172 0.000 1.089 16 L CA 1.086 56.052 54.840 0.210 0.000 0.757 16 L CB -0.385 41.742 42.059 0.114 0.000 0.899 16 L HN 0.322 nan 8.230 nan 0.000 0.434 17 E N 0.302 120.520 120.200 0.030 0.000 2.204 17 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 17 E C 1.711 178.256 176.600 -0.092 0.000 0.990 17 E CA 0.737 57.115 56.400 -0.037 0.000 0.821 17 E CB 0.127 29.760 29.700 -0.111 0.000 0.750 17 E HN 0.483 nan 8.360 nan 0.000 0.477 18 N N -0.141 118.458 118.700 -0.168 0.000 2.348 18 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 18 N C 0.779 176.083 175.510 -0.344 0.000 1.019 18 N CA 1.010 53.883 53.050 -0.296 0.000 0.880 18 N CB -0.196 38.048 38.487 -0.406 0.000 0.965 18 N HN 0.371 nan 8.380 nan 0.000 0.437 19 Y N 0.067 120.337 120.300 -0.050 0.000 2.490 19 Y HA 0.168 4.718 4.550 -0.000 0.000 0.281 19 Y C 1.124 177.006 175.900 -0.030 0.000 1.174 19 Y CA -0.617 57.463 58.100 -0.033 0.000 1.295 19 Y CB -0.109 38.337 38.460 -0.024 0.000 1.062 19 Y HN -0.087 nan 8.280 nan 0.000 0.522 20 C N 1.354 120.695 119.300 0.070 0.000 2.656 20 C HA 0.059 4.519 4.460 -0.000 0.000 0.391 20 C C 1.182 176.181 174.990 0.015 0.000 1.300 20 C CA -1.026 58.015 59.018 0.039 0.000 2.302 20 C CB -0.134 27.614 27.740 0.013 0.000 2.655 20 C HN 0.420 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.709 118.700 0.015 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.053 53.050 0.004 0.000 0.885 21 N CB 0.000 38.491 38.487 0.007 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667