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_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 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.915 174.900 0.026 0.000 0.946 1 G CA 0.000 45.126 45.100 0.043 0.000 0.502 2 I N 0.110 120.657 120.570 -0.038 0.000 2.335 2 I HA -0.344 3.743 4.170 -0.138 0.000 0.251 2 I C 0.609 176.647 176.117 -0.132 0.000 1.129 2 I CA 2.324 63.503 61.300 -0.201 0.000 1.402 2 I CB 0.492 38.157 38.000 -0.558 0.000 1.069 2 I HN 0.350 8.543 8.210 -0.029 0.000 0.424 3 V N -0.740 119.123 119.914 -0.086 0.000 2.343 3 V HA -0.365 3.711 4.120 -0.073 0.000 0.247 3 V C 2.149 178.225 176.094 -0.031 0.000 1.051 3 V CA 3.665 65.929 62.300 -0.059 0.000 1.036 3 V CB -0.690 31.107 31.823 -0.043 0.000 0.654 3 V HN -0.189 7.936 8.190 -0.074 0.021 0.451 4 E N -1.398 118.794 120.200 -0.014 0.000 2.107 4 E HA -0.239 4.109 4.350 -0.003 0.000 0.191 4 E C 2.460 179.065 176.600 0.009 0.000 0.982 4 E CA 3.140 59.540 56.400 0.000 0.000 0.809 4 E CB -0.720 28.985 29.700 0.009 0.000 0.756 4 E HN -0.486 7.867 8.360 -0.013 0.000 0.459 5 Q N -2.095 117.716 119.800 0.018 0.000 2.172 5 Q HA -0.121 4.245 4.340 0.043 0.000 0.200 5 Q C 2.106 178.121 176.000 0.025 0.000 0.964 5 Q CA 2.528 58.355 55.803 0.040 0.000 0.855 5 Q CB 0.228 29.024 28.738 0.096 0.000 0.918 5 Q HN -0.163 8.115 8.270 0.013 0.000 0.444 6 c N -3.346 115.249 118.600 -0.010 0.000 3.403 6 c HA 0.502 5.179 4.570 0.005 -0.104 0.317 6 c C 1.165 175.243 174.090 -0.021 0.000 1.346 6 c CA 0.383 56.701 56.329 -0.017 0.000 1.743 6 c CB -0.440 42.037 42.510 -0.055 0.000 2.308 6 c HN 0.136 8.223 8.230 -0.028 0.126 0.675 7 C N 0.925 120.212 119.300 -0.022 0.000 2.535 7 C HA 0.106 4.555 4.460 -0.018 0.000 0.310 7 C C 1.618 176.603 174.990 -0.008 0.000 1.344 7 C CA 2.624 61.631 59.018 -0.018 0.000 1.831 7 C CB -0.386 27.340 27.740 -0.023 0.000 2.284 7 C HN 0.635 8.750 8.230 -0.024 0.100 0.523 8 T N -0.154 114.398 114.554 -0.004 0.000 2.951 8 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 8 T C -0.184 174.519 174.700 0.005 0.000 1.073 8 T CA 2.077 64.177 62.100 0.001 0.000 1.134 8 T CB 0.202 69.072 68.868 0.003 0.000 0.884 8 T HN -0.190 8.046 8.240 -0.006 0.000 0.479 9 S N -0.895 114.810 115.700 0.008 0.000 2.595 9 S HA 0.189 4.665 4.470 0.011 0.000 0.281 9 S C -2.047 172.561 174.600 0.014 0.000 1.117 9 S CA -1.619 56.588 58.200 0.013 0.000 0.873 9 S CB 2.828 66.039 63.200 0.018 0.000 1.108 9 S HN -0.596 7.718 8.310 0.007 0.000 0.477 10 I N 0.164 120.744 120.570 0.017 0.000 2.581 10 I HA -0.038 4.139 4.170 0.012 0.000 0.288 10 I C -0.266 175.870 176.117 0.031 0.000 1.047 10 I CA -0.299 61.012 61.300 0.019 0.000 1.374 10 I CB 1.194 39.206 38.000 0.020 0.000 1.423 10 I HN 0.033 8.254 8.210 0.017 0.000 0.549 11 c N 7.292 125.912 118.600 0.033 0.000 2.345 11 c HA 0.374 5.144 4.570 0.066 -0.160 0.323 11 c C -0.099 174.027 174.090 0.059 0.000 1.276 11 c CA -1.699 54.663 56.329 0.054 0.000 1.543 11 c CB 0.304 42.849 42.510 0.057 0.000 2.211 11 c HN 0.481 8.724 8.230 0.021 0.000 0.493 12 S N 4.720 120.470 115.700 0.084 0.000 2.593 12 S HA 0.094 4.618 4.470 0.091 0.000 0.269 12 S C 1.212 175.868 174.600 0.093 0.000 1.334 12 S CA -0.347 57.918 58.200 0.108 0.000 1.015 12 S CB 1.263 64.561 63.200 0.163 0.000 0.912 12 S HN 0.336 8.995 8.310 0.089 -0.296 0.541 13 L N 0.959 122.217 121.223 0.058 0.000 2.131 13 L HA -0.298 4.017 4.340 -0.041 0.000 0.210 13 L C 1.760 178.541 176.870 -0.149 0.000 1.092 13 L CA 3.170 57.967 54.840 -0.072 0.000 0.759 13 L CB -0.717 41.235 42.059 -0.178 0.000 0.903 13 L HN 0.656 8.940 8.230 0.091 0.000 0.435 14 Y N -2.029 118.289 120.300 0.031 0.000 2.242 14 Y HA -0.333 4.232 4.550 0.024 0.000 0.291 14 Y C 2.657 178.578 175.900 0.034 0.000 1.137 14 Y CA 3.007 61.123 58.100 0.026 0.000 1.181 14 Y CB -0.597 37.873 38.460 0.017 0.000 0.989 14 Y HN -0.277 8.145 8.280 0.276 0.023 0.527 15 Q N -1.230 118.673 119.800 0.172 0.000 2.079 15 Q HA -0.297 4.105 4.340 0.103 0.000 0.200 15 Q C 2.820 178.915 176.000 0.159 0.000 0.974 15 Q CA 2.897 58.779 55.803 0.132 0.000 0.840 15 Q CB 0.040 28.856 28.738 0.131 0.000 0.898 15 Q HN -0.304 7.983 8.270 0.188 0.096 0.430 16 L N -0.733 120.583 121.223 0.156 0.000 2.127 16 L HA -0.339 4.240 4.340 0.399 0.000 0.211 16 L C 2.194 179.177 176.870 0.189 0.000 1.089 16 L CA 2.931 57.898 54.840 0.213 0.000 0.757 16 L CB -0.419 41.685 42.059 0.076 0.000 0.899 16 L HN 0.422 8.719 8.230 0.111 0.000 0.434 17 E N -0.238 119.999 120.200 0.062 0.000 2.209 17 E HA -0.357 4.002 4.350 0.016 0.000 0.196 17 E C 2.469 179.083 176.600 0.024 0.000 0.993 17 E CA 2.725 59.137 56.400 0.020 0.000 0.819 17 E CB -0.425 29.255 29.700 -0.034 0.000 0.745 17 E HN -0.162 8.094 8.360 0.031 0.123 0.477 18 N N -1.621 117.075 118.700 -0.007 0.000 2.364 18 N HA -0.210 4.473 4.740 -0.094 0.000 0.183 18 N C 0.881 176.260 175.510 -0.218 0.000 1.022 18 N CA 1.935 54.900 53.050 -0.142 0.000 0.883 18 N CB -0.024 38.316 38.487 -0.245 0.000 0.965 18 N HN -0.364 7.882 8.380 0.030 0.152 0.438 19 Y N -4.155 116.143 120.300 -0.004 0.000 2.490 19 Y HA -0.008 4.541 4.550 -0.002 0.000 0.281 19 Y C 0.505 176.400 175.900 -0.008 0.000 1.174 19 Y CA -0.008 58.089 58.100 -0.005 0.000 1.295 19 Y CB 0.065 38.521 38.460 -0.006 0.000 1.062 19 Y HN -0.390 7.840 8.280 0.183 0.160 0.522 20 C N 0.646 120.005 119.300 0.099 0.000 2.656 20 C HA -0.018 4.479 4.460 0.062 0.000 0.391 20 C C 0.066 175.076 174.990 0.034 0.000 1.300 20 C CA 0.193 59.245 59.018 0.056 0.000 2.302 20 C CB -0.358 27.398 27.740 0.027 0.000 2.655 20 C HN -0.496 7.613 8.230 0.074 0.165 0.656 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.749 4.740 0.016 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 8.396 8.380 0.026 0.000 0.667