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 1xw7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GILEQcCTSI 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 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 I N 0.008 120.539 120.570 -0.065 0.000 2.454 2 I HA -0.029 4.141 4.170 0.000 0.000 0.254 2 I C 2.134 178.151 176.117 -0.167 0.000 1.156 2 I CA 1.002 62.134 61.300 -0.280 0.000 1.433 2 I CB -0.077 37.438 38.000 -0.809 0.000 1.082 2 I HN 0.429 nan 8.210 nan 0.000 0.432 3 L N 0.118 121.276 121.223 -0.108 0.000 2.156 3 L HA -0.144 4.196 4.340 0.000 0.000 0.208 3 L C 2.268 179.116 176.870 -0.037 0.000 1.095 3 L CA 0.939 55.736 54.840 -0.072 0.000 0.770 3 L CB -0.459 41.567 42.059 -0.055 0.000 0.914 3 L HN 0.147 nan 8.230 nan 0.000 0.439 4 E N -0.377 119.811 120.200 -0.019 0.000 2.152 4 E HA -0.200 4.150 4.350 0.000 0.000 0.192 4 E C 2.070 178.675 176.600 0.008 0.000 0.983 4 E CA 0.709 57.108 56.400 -0.002 0.000 0.818 4 E CB 0.021 29.726 29.700 0.008 0.000 0.758 4 E HN 0.352 nan 8.360 nan 0.000 0.467 5 Q N -1.135 118.676 119.800 0.018 0.000 2.376 5 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 5 Q C 0.729 176.742 176.000 0.023 0.000 0.921 5 Q CA 0.827 56.651 55.803 0.036 0.000 0.911 5 Q CB 0.403 29.193 28.738 0.086 0.000 1.032 5 Q HN 0.342 nan 8.270 nan 0.000 0.510 6 c N -1.191 117.405 118.600 -0.007 0.000 3.491 6 c HA 0.336 4.906 4.570 0.000 0.000 0.298 6 c C 1.408 175.483 174.090 -0.024 0.000 1.424 6 c CA -0.603 55.717 56.329 -0.015 0.000 1.772 6 c CB -0.293 42.194 42.510 -0.039 0.000 2.447 6 c HN 0.501 nan 8.230 nan 0.000 0.670 7 C N 1.619 120.904 119.300 -0.025 0.000 2.974 7 C HA 0.149 4.609 4.460 0.000 0.000 0.282 7 C C 2.377 177.359 174.990 -0.013 0.000 1.292 7 C CA 0.903 59.907 59.018 -0.023 0.000 1.710 7 C CB -1.663 26.059 27.740 -0.031 0.000 2.036 7 C HN 0.812 nan 8.230 nan 0.000 0.629 8 T N -4.247 110.303 114.554 -0.007 0.000 3.058 8 T HA 0.161 4.511 4.350 0.000 0.000 0.247 8 T C 0.596 175.297 174.700 0.002 0.000 0.987 8 T CA 0.262 62.360 62.100 -0.002 0.000 1.062 8 T CB 0.206 69.074 68.868 0.001 0.000 1.048 8 T HN 0.181 nan 8.240 nan 0.000 0.468 9 S N 0.128 115.830 115.700 0.004 0.000 2.536 9 S HA 0.629 5.099 4.470 0.000 0.000 0.287 9 S C -0.894 173.712 174.600 0.010 0.000 1.101 9 S CA -0.968 57.237 58.200 0.009 0.000 0.950 9 S CB 1.354 64.562 63.200 0.013 0.000 1.056 9 S HN 0.539 nan 8.310 nan 0.000 0.481 10 I N 4.157 124.734 120.570 0.011 0.000 2.598 10 I HA 0.236 4.406 4.170 0.000 0.000 0.284 10 I C -0.283 175.848 176.117 0.023 0.000 1.140 10 I CA -0.232 61.076 61.300 0.013 0.000 1.420 10 I CB -0.065 37.943 38.000 0.013 0.000 1.387 10 I HN 0.593 nan 8.210 nan 0.000 0.553 11 c N 6.415 125.030 118.600 0.025 0.000 2.463 11 c HA 0.362 4.932 4.570 0.000 0.000 0.380 11 c C 0.848 174.965 174.090 0.046 0.000 1.264 11 c CA -0.591 55.761 56.329 0.039 0.000 2.161 11 c CB 0.591 43.130 42.510 0.049 0.000 2.515 11 c HN 0.885 nan 8.230 nan 0.000 0.565 12 S N 2.989 118.726 115.700 0.061 0.000 2.624 12 S HA 0.286 4.756 4.470 0.000 0.000 0.263 12 S C 0.943 175.593 174.600 0.082 0.000 1.287 12 S CA -0.601 57.646 58.200 0.078 0.000 0.990 12 S CB 0.340 63.610 63.200 0.116 0.000 0.950 12 S HN 0.633 nan 8.310 nan 0.000 0.561 13 L N -0.024 121.254 121.223 0.091 0.000 2.275 13 L HA -0.069 4.271 4.340 0.000 0.000 0.215 13 L C 2.248 179.190 176.870 0.120 0.000 1.119 13 L CA 1.441 56.334 54.840 0.088 0.000 0.790 13 L CB -0.739 41.367 42.059 0.078 0.000 0.919 13 L HN 0.854 nan 8.230 nan 0.000 0.443 14 Y N 1.126 121.441 120.300 0.025 0.000 2.337 14 Y HA -0.137 4.413 4.550 0.000 0.000 0.293 14 Y C 2.524 178.436 175.900 0.020 0.000 1.123 14 Y CA 1.128 59.239 58.100 0.017 0.000 1.201 14 Y CB -0.132 38.333 38.460 0.009 0.000 1.011 14 Y HN 0.182 nan 8.280 nan 0.000 0.545 15 Q N -0.193 119.525 119.800 -0.137 0.000 2.187 15 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 15 Q C 2.096 178.052 176.000 -0.073 0.000 0.957 15 Q CA 1.348 57.035 55.803 -0.195 0.000 0.857 15 Q CB -0.024 28.698 28.738 -0.026 0.000 0.929 15 Q HN 0.479 nan 8.270 nan 0.000 0.453 16 L N 0.588 121.831 121.223 0.033 0.000 2.291 16 L HA -0.119 4.221 4.340 0.000 0.000 0.214 16 L C 2.293 179.236 176.870 0.122 0.000 1.120 16 L CA 0.744 55.686 54.840 0.170 0.000 0.799 16 L CB -0.201 41.921 42.059 0.105 0.000 0.925 16 L HN 0.274 nan 8.230 nan 0.000 0.446 17 E N 0.728 120.913 120.200 -0.025 0.000 2.267 17 E HA -0.235 4.115 4.350 0.000 0.000 0.197 17 E C 1.374 177.898 176.600 -0.127 0.000 0.998 17 E CA 0.989 57.360 56.400 -0.049 0.000 0.830 17 E CB 0.100 29.774 29.700 -0.044 0.000 0.751 17 E HN 0.451 nan 8.360 nan 0.000 0.491 18 N N -0.842 117.690 118.700 -0.279 0.000 2.571 18 N HA -0.081 4.659 4.740 0.000 0.000 0.189 18 N C -0.004 175.201 175.510 -0.508 0.000 1.154 18 N CA 0.598 53.396 53.050 -0.419 0.000 0.907 18 N CB 0.130 38.277 38.487 -0.566 0.000 0.977 18 N HN 0.285 nan 8.380 nan 0.000 0.449 19 Y N -1.102 119.163 120.300 -0.059 0.000 2.467 19 Y HA 0.310 4.860 4.550 0.000 0.000 0.250 19 Y C 0.714 176.597 175.900 -0.028 0.000 1.155 19 Y CA -0.945 57.131 58.100 -0.039 0.000 1.249 19 Y CB -0.180 38.258 38.460 -0.036 0.000 1.146 19 Y HN -0.070 nan 8.280 nan 0.000 0.524 20 C N 1.383 120.719 119.300 0.061 0.000 2.656 20 C HA 0.089 4.549 4.460 0.000 0.000 0.391 20 C C 1.052 176.054 174.990 0.020 0.000 1.300 20 C CA -0.705 58.338 59.018 0.041 0.000 2.302 20 C CB -0.407 27.346 27.740 0.022 0.000 2.655 20 C HN 0.495 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.712 118.700 0.021 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.057 53.050 0.012 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667