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 2a3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCASV 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 I N 0.471 121.042 120.570 0.002 0.000 2.208 2 I HA -0.135 4.030 4.170 -0.008 0.000 0.245 2 I C 2.773 178.815 176.117 -0.125 0.000 1.097 2 I CA 1.811 63.068 61.300 -0.071 0.000 1.363 2 I CB -0.119 37.706 38.000 -0.292 0.000 1.051 2 I HN 0.316 nan 8.210 nan 0.000 0.413 3 V N 0.465 120.279 119.914 -0.168 0.000 2.282 3 V HA -0.310 3.805 4.120 -0.008 0.000 0.249 3 V C 2.465 178.518 176.094 -0.067 0.000 1.057 3 V CA 2.204 64.429 62.300 -0.125 0.000 1.032 3 V CB -0.933 30.823 31.823 -0.112 0.000 0.645 3 V HN 0.405 nan 8.190 nan 0.000 0.447 4 E N -0.103 120.070 120.200 -0.045 0.000 2.028 4 E HA -0.197 4.148 4.350 -0.008 0.000 0.190 4 E C 2.244 178.834 176.600 -0.015 0.000 0.984 4 E CA 1.324 57.710 56.400 -0.023 0.000 0.800 4 E CB -0.487 29.206 29.700 -0.011 0.000 0.758 4 E HN 0.650 nan 8.360 nan 0.000 0.448 5 Q N 0.086 119.882 119.800 -0.008 0.000 2.061 5 Q HA -0.210 4.126 4.340 -0.008 0.000 0.204 5 Q C 2.000 177.999 176.000 -0.001 0.000 0.984 5 Q CA 1.944 57.749 55.803 0.003 0.000 0.846 5 Q CB -0.257 28.493 28.738 0.019 0.000 0.902 5 Q HN 0.359 nan 8.270 nan 0.000 0.421 6 c N -0.440 118.153 118.600 -0.013 0.000 2.422 6 c HA -0.131 4.434 4.570 -0.008 0.000 0.279 6 c C 2.949 177.030 174.090 -0.015 0.000 1.305 6 c CA 0.719 57.040 56.329 -0.014 0.000 1.757 6 c CB -1.170 41.321 42.510 -0.032 0.000 1.962 6 c HN 0.755 nan 8.230 nan 0.000 0.499 7 C N 0.187 119.476 119.300 -0.019 0.000 2.524 7 C HA 0.348 4.803 4.460 -0.008 0.000 0.284 7 C C 3.017 178.001 174.990 -0.009 0.000 1.346 7 C CA 0.891 59.900 59.018 -0.016 0.000 1.739 7 C CB -1.319 26.408 27.740 -0.021 0.000 2.119 7 C HN 0.569 nan 8.230 nan 0.000 0.501 8 A N -0.431 122.384 122.820 -0.008 0.000 1.872 8 A HA 0.053 4.368 4.320 -0.008 0.000 0.214 8 A C 2.091 179.675 177.584 -0.000 0.000 1.187 8 A CA 2.198 54.233 52.037 -0.004 0.000 0.614 8 A CB -0.729 18.270 19.000 -0.002 0.000 0.826 8 A HN 0.590 nan 8.150 nan 0.000 0.442 9 S N -2.403 113.298 115.700 0.002 0.000 4.311 9 S HA 0.574 5.040 4.470 -0.008 0.000 0.200 9 S C -0.073 174.531 174.600 0.006 0.000 1.007 9 S CA 0.521 58.724 58.200 0.005 0.000 1.754 9 S CB 0.270 63.476 63.200 0.009 0.000 0.728 9 S HN 1.193 nan 8.310 nan 0.000 0.760 10 V N -0.092 119.828 119.914 0.011 0.000 3.114 10 V HA 0.887 5.003 4.120 -0.008 0.000 0.308 10 V C -0.656 175.451 176.094 0.021 0.000 1.168 10 V CA -0.857 61.450 62.300 0.013 0.000 1.015 10 V CB 0.523 32.355 31.823 0.015 0.000 1.050 10 V HN 1.270 nan 8.190 nan 0.000 0.433 11 c N 0.824 119.438 118.600 0.023 0.000 3.173 11 c HA 0.984 5.550 4.570 -0.008 0.000 0.310 11 c C 0.030 174.145 174.090 0.041 0.000 1.306 11 c CA 0.171 56.523 56.329 0.037 0.000 1.426 11 c CB 1.073 43.603 42.510 0.034 0.000 1.800 11 c HN 1.873 nan 8.230 nan 0.000 0.470 12 S N 1.227 116.966 115.700 0.065 0.000 2.681 12 S HA 0.591 5.057 4.470 -0.008 0.000 0.299 12 S C 0.692 175.316 174.600 0.041 0.000 1.113 12 S CA -0.875 57.368 58.200 0.073 0.000 1.013 12 S CB 0.955 64.247 63.200 0.153 0.000 1.076 12 S HN 0.876 nan 8.310 nan 0.000 0.534 13 L N 0.016 121.211 121.223 -0.046 0.000 2.131 13 L HA -0.101 4.235 4.340 -0.008 0.000 0.210 13 L C 1.991 178.770 176.870 -0.152 0.000 1.092 13 L CA 1.409 56.165 54.840 -0.141 0.000 0.759 13 L CB -0.759 41.141 42.059 -0.266 0.000 0.903 13 L HN 0.734 nan 8.230 nan 0.000 0.435 14 Y N 0.355 120.673 120.300 0.029 0.000 2.224 14 Y HA -0.228 4.320 4.550 -0.003 0.000 0.289 14 Y C 2.784 178.706 175.900 0.036 0.000 1.146 14 Y CA 1.105 59.220 58.100 0.026 0.000 1.182 14 Y CB -0.454 38.016 38.460 0.017 0.000 0.983 14 Y HN 0.223 nan 8.280 nan 0.000 0.524 15 Q N -0.299 119.613 119.800 0.186 0.000 2.167 15 Q HA -0.116 4.219 4.340 -0.008 0.000 0.202 15 Q C 2.091 178.204 176.000 0.188 0.000 0.970 15 Q CA 1.101 56.998 55.803 0.156 0.000 0.855 15 Q CB -0.221 28.603 28.738 0.143 0.000 0.911 15 Q HN 0.507 nan 8.270 nan 0.000 0.438 16 L N 0.596 121.914 121.223 0.158 0.000 2.275 16 L HA -0.131 4.205 4.340 -0.008 0.000 0.215 16 L C 1.943 178.929 176.870 0.194 0.000 1.119 16 L CA 0.762 55.725 54.840 0.205 0.000 0.790 16 L CB -0.297 41.811 42.059 0.081 0.000 0.919 16 L HN 0.257 nan 8.230 nan 0.000 0.443 17 E N 0.298 120.559 120.200 0.102 0.000 2.268 17 E HA -0.159 4.187 4.350 -0.008 0.000 0.195 17 E C 1.525 178.137 176.600 0.021 0.000 0.995 17 E CA 0.515 56.951 56.400 0.060 0.000 0.836 17 E CB -0.019 29.713 29.700 0.053 0.000 0.763 17 E HN 0.539 nan 8.360 nan 0.000 0.491 18 N N 0.132 118.810 118.700 -0.036 0.000 2.443 18 N HA -0.145 4.590 4.740 -0.008 0.000 0.184 18 N C 0.791 176.050 175.510 -0.418 0.000 1.037 18 N CA 0.987 53.894 53.050 -0.239 0.000 0.896 18 N CB -0.043 38.233 38.487 -0.352 0.000 0.959 18 N HN 0.344 nan 8.380 nan 0.000 0.442 19 Y N -0.006 120.300 120.300 0.010 0.000 2.457 19 Y HA 0.205 4.753 4.550 -0.005 0.000 0.263 19 Y C 1.152 177.054 175.900 0.003 0.000 1.164 19 Y CA -0.687 57.416 58.100 0.005 0.000 1.274 19 Y CB 0.009 38.471 38.460 0.003 0.000 1.097 19 Y HN -0.086 nan 8.280 nan 0.000 0.523 20 C N 1.340 120.689 119.300 0.081 0.000 2.580 20 C HA 0.123 4.578 4.460 -0.008 0.000 0.371 20 C C 0.996 176.002 174.990 0.027 0.000 1.308 20 C CA -0.888 58.162 59.018 0.054 0.000 2.428 20 C CB -0.011 27.750 27.740 0.034 0.000 2.529 20 C HN 0.388 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.715 118.700 0.025 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667