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 1g7b_1_A 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 3.988 3.960 0.047 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.158 45.100 0.097 0.000 0.502 2 I N 0.093 120.579 120.570 -0.139 0.000 2.361 2 I HA -0.314 3.592 4.170 -0.440 0.000 0.251 2 I C 0.623 176.614 176.117 -0.211 0.000 1.133 2 I CA 2.179 63.209 61.300 -0.449 0.000 1.413 2 I CB 0.487 37.911 38.000 -0.960 0.000 1.073 2 I HN 0.346 8.485 8.210 -0.119 0.000 0.424 3 V N 1.534 121.372 119.914 -0.128 0.000 2.307 3 V HA -0.438 3.626 4.120 -0.092 0.000 0.245 3 V C 1.139 177.208 176.094 -0.042 0.000 1.045 3 V CA 4.717 66.969 62.300 -0.079 0.000 1.024 3 V CB -0.689 31.101 31.823 -0.056 0.000 0.651 3 V HN -0.062 8.034 8.190 -0.112 0.027 0.449 4 E N -0.759 119.429 120.200 -0.020 0.000 2.077 4 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 4 E C 3.108 179.716 176.600 0.013 0.000 0.989 4 E CA 3.100 59.501 56.400 0.002 0.000 0.800 4 E CB -0.587 29.122 29.700 0.016 0.000 0.746 4 E HN 0.314 8.662 8.360 -0.020 0.000 0.452 5 Q N -1.848 117.967 119.800 0.025 0.000 2.096 5 Q HA -0.189 4.184 4.340 0.055 0.000 0.197 5 Q C 1.086 177.105 176.000 0.033 0.000 0.964 5 Q CA 2.839 58.673 55.803 0.053 0.000 0.838 5 Q CB 0.776 29.591 28.738 0.128 0.000 0.906 5 Q HN -0.415 7.866 8.270 0.020 0.000 0.444 6 c N -6.123 112.473 118.600 -0.008 0.000 3.188 6 c HA 0.184 4.870 4.570 0.011 -0.109 0.315 6 c C 1.118 175.193 174.090 -0.025 0.000 1.285 6 c CA 0.138 56.458 56.329 -0.015 0.000 1.729 6 c CB 0.479 42.960 42.510 -0.048 0.000 2.257 6 c HN -0.083 8.123 8.230 -0.040 0.000 0.645 7 C N 1.924 121.203 119.300 -0.034 0.000 2.480 7 C HA 0.195 4.639 4.460 -0.025 0.000 0.304 7 C C 1.050 176.031 174.990 -0.016 0.000 1.399 7 C CA 2.097 61.098 59.018 -0.029 0.000 1.900 7 C CB 0.171 27.886 27.740 -0.041 0.000 2.194 7 C HN 0.207 8.315 8.230 -0.041 0.098 0.550 8 T N -2.146 112.401 114.554 -0.012 0.000 3.100 8 T HA -0.068 4.278 4.350 -0.006 0.000 0.253 8 T C -0.500 174.201 174.700 0.001 0.000 1.118 8 T CA 1.955 64.052 62.100 -0.005 0.000 1.058 8 T CB 0.419 69.284 68.868 -0.004 0.000 0.953 8 T HN 0.035 8.266 8.240 -0.016 0.000 0.515 9 S N 0.393 116.096 115.700 0.004 0.000 2.740 9 S HA 0.263 4.740 4.470 0.011 0.000 0.300 9 S C -1.815 172.794 174.600 0.014 0.000 1.147 9 S CA -1.119 57.089 58.200 0.012 0.000 0.871 9 S CB 2.462 65.674 63.200 0.020 0.000 1.173 9 S HN -0.678 7.593 8.310 0.001 0.040 0.510 10 I N 0.593 121.176 120.570 0.021 0.000 2.377 10 I HA -0.040 4.141 4.170 0.019 0.000 0.293 10 I C -0.515 175.625 176.117 0.039 0.000 0.987 10 I CA -0.813 60.501 61.300 0.024 0.000 1.185 10 I CB 1.338 39.351 38.000 0.021 0.000 1.341 10 I HN 0.167 8.391 8.210 0.022 0.000 0.455 11 c N 7.763 126.390 118.600 0.044 0.000 2.330 11 c HA 0.305 5.119 4.570 0.082 -0.194 0.344 11 c C 0.483 174.614 174.090 0.067 0.000 1.273 11 c CA -1.196 55.174 56.329 0.068 0.000 1.879 11 c CB -0.629 41.929 42.510 0.080 0.000 2.376 11 c HN 0.526 8.775 8.230 0.032 0.000 0.534 12 S N 5.258 121.009 115.700 0.086 0.000 2.608 12 S HA 0.072 4.582 4.470 0.066 0.000 0.261 12 S C 1.014 175.672 174.600 0.097 0.000 1.314 12 S CA -0.816 57.436 58.200 0.088 0.000 0.992 12 S CB 1.224 64.489 63.200 0.108 0.000 0.935 12 S HN 0.359 9.053 8.310 0.098 -0.326 0.564 13 L N 1.831 123.109 121.223 0.091 0.000 2.042 13 L HA -0.249 4.128 4.340 0.060 0.000 0.210 13 L C 0.855 177.782 176.870 0.094 0.000 1.076 13 L CA 3.039 57.927 54.840 0.080 0.000 0.749 13 L CB -0.903 41.200 42.059 0.072 0.000 0.893 13 L HN 0.532 8.811 8.230 0.081 0.000 0.432 14 Y N -2.124 118.188 120.300 0.020 0.000 2.207 14 Y HA -0.393 4.324 4.550 0.007 -0.162 0.287 14 Y C 1.714 177.622 175.900 0.013 0.000 1.156 14 Y CA 2.900 61.007 58.100 0.011 0.000 1.182 14 Y CB -0.348 38.114 38.460 0.004 0.000 0.979 14 Y HN -0.157 8.264 8.280 0.236 0.000 0.521 15 Q N -1.695 118.168 119.800 0.104 0.000 2.123 15 Q HA -0.298 4.185 4.340 -0.041 -0.168 0.199 15 Q C 2.870 178.904 176.000 0.056 0.000 0.966 15 Q CA 2.444 58.278 55.803 0.051 0.000 0.845 15 Q CB 0.188 29.009 28.738 0.139 0.000 0.907 15 Q HN -0.531 7.734 8.270 0.189 0.118 0.439 16 L N 0.174 121.448 121.223 0.086 0.000 2.083 16 L HA -0.270 4.240 4.340 0.282 0.000 0.209 16 L C 2.274 179.197 176.870 0.088 0.000 1.083 16 L CA 2.914 57.841 54.840 0.145 0.000 0.752 16 L CB -0.121 41.986 42.059 0.080 0.000 0.899 16 L HN 0.227 8.415 8.230 0.074 0.086 0.433 17 E N -1.429 118.734 120.200 -0.062 0.000 2.338 17 E HA -0.242 4.073 4.350 -0.059 0.000 0.197 17 E C 2.436 178.901 176.600 -0.226 0.000 1.007 17 E CA 2.249 58.569 56.400 -0.133 0.000 0.849 17 E CB -0.658 28.928 29.700 -0.191 0.000 0.774 17 E HN -0.085 8.131 8.360 -0.075 0.099 0.506 18 N N -0.824 117.673 118.700 -0.340 0.000 2.453 18 N HA -0.198 4.294 4.740 -0.412 0.000 0.183 18 N C 0.579 175.748 175.510 -0.569 0.000 1.041 18 N CA 1.835 54.589 53.050 -0.495 0.000 0.900 18 N CB 0.223 38.342 38.487 -0.612 0.000 0.961 18 N HN -0.589 7.453 8.380 -0.302 0.156 0.443 19 Y N -3.360 116.891 120.300 -0.081 0.000 2.468 19 Y HA -0.000 4.522 4.550 -0.046 0.000 0.268 19 Y C -0.261 175.611 175.900 -0.046 0.000 1.177 19 Y CA 0.062 58.131 58.100 -0.052 0.000 1.265 19 Y CB -0.513 37.923 38.460 -0.040 0.000 1.103 19 Y HN -0.588 7.502 8.280 -0.046 0.163 0.522 20 C N 0.891 120.198 119.300 0.011 0.000 2.534 20 C HA -0.006 4.470 4.460 0.026 0.000 0.385 20 C C -0.292 174.688 174.990 -0.017 0.000 1.264 20 C CA -0.257 58.762 59.018 0.002 0.000 2.342 20 C CB -0.153 27.573 27.740 -0.023 0.000 2.564 20 C HN -0.516 7.514 8.230 -0.047 0.172 0.603 21 N N 0.000 118.697 118.700 -0.005 0.000 1.763 21 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 21 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 21 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 21 N HN 0.000 8.382 8.380 0.003 0.000 0.667