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 1t1q_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 3.998 3.960 0.063 0.000 0.244 1 G C 0.000 174.933 174.900 0.054 0.000 0.946 1 G CA 0.000 45.140 45.100 0.066 0.000 0.502 2 I N -0.958 119.618 120.570 0.010 0.000 3.790 2 I HA 0.245 4.305 4.170 -0.182 0.000 0.305 2 I C -0.868 175.181 176.117 -0.114 0.000 1.253 2 I CA -0.028 61.187 61.300 -0.142 0.000 1.355 2 I CB 1.127 38.948 38.000 -0.299 0.000 1.137 2 I HN -0.349 7.879 8.210 0.030 0.000 0.435 3 V N -1.648 118.231 119.914 -0.058 0.000 3.471 3 V HA 0.006 4.089 4.120 -0.061 0.000 0.258 3 V C 0.770 176.848 176.094 -0.028 0.000 1.192 3 V CA 1.472 63.744 62.300 -0.046 0.000 1.116 3 V CB 0.215 32.019 31.823 -0.032 0.000 0.792 3 V HN -0.561 7.609 8.190 -0.032 0.000 0.459 4 E N -0.073 120.117 120.200 -0.017 0.000 2.385 4 E HA -0.151 4.195 4.350 -0.008 0.000 0.194 4 E C 0.690 177.285 176.600 -0.007 0.000 1.013 4 E CA 1.924 58.320 56.400 -0.007 0.000 0.866 4 E CB -0.167 29.535 29.700 0.003 0.000 0.832 4 E HN 0.113 8.428 8.360 -0.014 0.037 0.500 5 Q N -2.702 117.090 119.800 -0.013 0.000 2.281 5 Q HA 0.002 4.341 4.340 -0.001 0.000 0.215 5 Q C -0.038 175.949 176.000 -0.022 0.000 0.867 5 Q CA 1.265 57.063 55.803 -0.009 0.000 0.940 5 Q CB 0.458 29.197 28.738 0.002 0.000 1.111 5 Q HN 0.278 8.500 8.270 -0.021 0.036 0.513 6 c N -3.227 115.350 118.600 -0.038 0.000 2.406 6 c HA 0.320 4.964 4.570 -0.038 -0.096 0.343 6 c C 1.666 175.738 174.090 -0.031 0.000 1.397 6 c CA 1.121 57.424 56.329 -0.044 0.000 2.069 6 c CB -0.283 42.183 42.510 -0.073 0.000 2.374 6 c HN -0.289 7.765 8.230 -0.041 0.151 0.545 7 C N -0.117 119.165 119.300 -0.030 0.000 2.450 7 C HA -0.142 4.305 4.460 -0.021 0.000 0.279 7 C C 1.140 176.121 174.990 -0.014 0.000 1.335 7 C CA 3.080 62.085 59.018 -0.021 0.000 1.749 7 C CB -0.798 26.930 27.740 -0.020 0.000 1.963 7 C HN 0.053 8.158 8.230 -0.034 0.105 0.501 8 T N -0.259 114.288 114.554 -0.012 0.000 3.042 8 T HA 0.021 4.367 4.350 -0.006 0.000 0.245 8 T C -0.504 174.193 174.700 -0.005 0.000 1.029 8 T CA 2.045 64.141 62.100 -0.007 0.000 1.120 8 T CB 0.764 69.629 68.868 -0.004 0.000 0.917 8 T HN 0.180 8.395 8.240 -0.014 0.017 0.467 9 S N -0.092 115.604 115.700 -0.006 0.000 2.823 9 S HA 0.284 4.753 4.470 -0.001 0.000 0.316 9 S C -1.935 172.661 174.600 -0.006 0.000 1.116 9 S CA -0.680 57.519 58.200 -0.002 0.000 0.911 9 S CB 2.138 65.340 63.200 0.003 0.000 1.276 9 S HN -0.683 7.526 8.310 -0.009 0.095 0.565 10 I N -0.148 120.422 120.570 -0.001 0.000 2.437 10 I HA 0.067 4.232 4.170 -0.009 0.000 0.298 10 I C -0.371 175.746 176.117 0.000 0.000 0.984 10 I CA -1.242 60.057 61.300 -0.002 0.000 1.214 10 I CB 0.831 38.833 38.000 0.004 0.000 1.365 10 I HN 0.135 8.348 8.210 0.004 0.000 0.469 11 c N 4.700 123.294 118.600 -0.009 0.000 2.239 11 c HA 0.466 5.251 4.570 0.004 -0.212 0.323 11 c C 0.388 174.487 174.090 0.016 0.000 1.205 11 c CA -2.992 53.331 56.329 -0.009 0.000 1.584 11 c CB -1.453 41.022 42.510 -0.057 0.000 2.201 11 c HN 0.239 8.460 8.230 -0.015 0.000 0.475 12 S N 5.283 121.013 115.700 0.049 0.000 2.516 12 S HA 0.026 4.529 4.470 0.055 0.000 0.282 12 S C 1.649 176.306 174.600 0.096 0.000 1.286 12 S CA -0.276 57.970 58.200 0.076 0.000 1.066 12 S CB 0.586 63.853 63.200 0.111 0.000 0.884 12 S HN -0.197 8.350 8.310 0.056 -0.204 0.491 13 L N 2.267 123.540 121.223 0.082 0.000 2.230 13 L HA -0.404 3.967 4.340 0.051 0.000 0.217 13 L C 1.518 178.468 176.870 0.134 0.000 1.090 13 L CA 2.895 57.785 54.840 0.084 0.000 0.771 13 L CB -1.840 40.265 42.059 0.076 0.000 0.892 13 L HN 0.595 8.864 8.230 0.065 0.000 0.438 14 Y N -0.155 120.165 120.300 0.033 0.000 2.181 14 Y HA -0.295 4.446 4.550 0.038 -0.168 0.288 14 Y C 2.274 178.213 175.900 0.066 0.000 1.146 14 Y CA 2.535 60.660 58.100 0.041 0.000 1.164 14 Y CB -0.189 38.289 38.460 0.030 0.000 0.982 14 Y HN -0.127 8.265 8.280 0.258 0.043 0.515 15 Q N -2.326 117.508 119.800 0.057 0.000 2.172 15 Q HA -0.258 4.044 4.340 -0.064 0.000 0.200 15 Q C 2.036 178.111 176.000 0.124 0.000 0.964 15 Q CA 2.552 58.374 55.803 0.032 0.000 0.855 15 Q CB 0.371 29.161 28.738 0.087 0.000 0.918 15 Q HN 0.469 8.714 8.270 0.158 0.120 0.444 16 L N -1.676 119.593 121.223 0.076 0.000 2.599 16 L HA -0.050 4.392 4.340 0.170 0.000 0.230 16 L C 1.247 178.199 176.870 0.137 0.000 1.141 16 L CA 0.480 55.378 54.840 0.097 0.000 0.877 16 L CB -0.017 42.024 42.059 -0.030 0.000 1.009 16 L HN -0.367 7.802 8.230 0.053 0.092 0.447 17 E N -1.133 119.093 120.200 0.044 0.000 2.512 17 E HA -0.102 4.268 4.350 0.034 0.000 0.195 17 E C -0.103 176.465 176.600 -0.054 0.000 1.083 17 E CA 1.354 57.751 56.400 -0.004 0.000 0.873 17 E CB -0.198 29.483 29.700 -0.031 0.000 0.897 17 E HN -0.128 8.044 8.360 0.002 0.190 0.514 18 N N -1.819 116.872 118.700 -0.015 0.000 2.200 18 N HA 0.081 4.727 4.740 -0.158 0.000 0.224 18 N C -0.396 174.963 175.510 -0.253 0.000 1.179 18 N CA -0.311 52.643 53.050 -0.161 0.000 0.877 18 N CB 1.051 39.379 38.487 -0.266 0.000 1.072 18 N HN -0.669 7.684 8.380 0.139 0.110 0.519 19 Y N -0.912 119.350 120.300 -0.064 0.000 2.720 19 Y HA 0.048 4.573 4.550 -0.041 0.000 0.277 19 Y C -0.818 175.062 175.900 -0.032 0.000 1.144 19 Y CA -0.484 57.591 58.100 -0.042 0.000 1.221 19 Y CB 0.158 38.597 38.460 -0.035 0.000 1.163 19 Y HN -0.818 7.459 8.280 0.253 0.156 0.537 20 C N 0.055 119.384 119.300 0.049 0.000 2.391 20 C HA 0.228 4.719 4.460 0.051 0.000 0.339 20 C C 0.288 175.278 174.990 0.001 0.000 1.205 20 C CA -1.302 57.735 59.018 0.032 0.000 1.937 20 C CB 0.815 28.569 27.740 0.023 0.000 2.341 20 C HN -0.326 7.828 8.230 0.002 0.077 0.516 21 N N 0.000 118.703 118.700 0.005 0.000 1.763 21 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.487 38.487 0.001 0.000 1.341 21 N HN 0.000 8.389 8.380 0.015 0.000 0.667