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_E 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.856 174.900 -0.074 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 I N -0.100 120.232 120.570 -0.397 0.000 2.264 2 I HA -0.346 3.408 4.170 -0.694 0.000 0.248 2 I C 0.492 176.442 176.117 -0.278 0.000 1.111 2 I CA 2.471 63.368 61.300 -0.672 0.000 1.382 2 I CB 0.344 37.682 38.000 -1.104 0.000 1.060 2 I HN 0.195 8.165 8.210 -0.400 0.000 0.418 3 V N 0.737 120.543 119.914 -0.181 0.000 2.307 3 V HA -0.423 3.631 4.120 -0.109 0.000 0.245 3 V C 1.674 177.732 176.094 -0.061 0.000 1.045 3 V CA 4.352 66.590 62.300 -0.103 0.000 1.024 3 V CB -1.002 30.776 31.823 -0.076 0.000 0.651 3 V HN -0.036 8.031 8.190 -0.181 0.014 0.449 4 E N -0.321 119.853 120.200 -0.042 0.000 2.077 4 E HA -0.386 3.956 4.350 -0.012 0.000 0.193 4 E C 2.165 178.764 176.600 -0.000 0.000 0.989 4 E CA 3.271 59.664 56.400 -0.013 0.000 0.800 4 E CB -0.268 29.433 29.700 0.002 0.000 0.746 4 E HN 0.306 8.637 8.360 -0.049 0.000 0.452 5 Q N -2.670 117.135 119.800 0.009 0.000 2.137 5 Q HA -0.119 4.248 4.340 0.045 0.000 0.198 5 Q C 1.285 177.301 176.000 0.026 0.000 0.960 5 Q CA 2.128 57.956 55.803 0.042 0.000 0.847 5 Q CB 0.368 29.177 28.738 0.119 0.000 0.915 5 Q HN -0.124 8.144 8.270 -0.004 0.000 0.448 6 c N -5.453 113.141 118.600 -0.010 0.000 3.097 6 c HA 0.150 4.829 4.570 0.009 -0.103 0.335 6 c C 1.466 175.541 174.090 -0.024 0.000 1.283 6 c CA 0.439 56.761 56.329 -0.012 0.000 1.778 6 c CB 0.700 43.194 42.510 -0.027 0.000 2.365 6 c HN -0.001 8.203 8.230 -0.044 0.000 0.627 7 C N 2.038 121.317 119.300 -0.035 0.000 2.519 7 C HA -0.048 4.396 4.460 -0.027 0.000 0.297 7 C C 1.325 176.304 174.990 -0.020 0.000 1.414 7 C CA 2.261 61.260 59.018 -0.031 0.000 1.893 7 C CB -0.051 27.664 27.740 -0.042 0.000 2.134 7 C HN 0.300 8.407 8.230 -0.043 0.098 0.580 8 T N 1.181 115.724 114.554 -0.018 0.000 2.777 8 T HA -0.279 4.065 4.350 -0.011 0.000 0.266 8 T C -0.034 174.663 174.700 -0.004 0.000 1.040 8 T CA 3.265 65.359 62.100 -0.010 0.000 1.141 8 T CB 0.367 69.229 68.868 -0.009 0.000 0.868 8 T HN 0.168 8.394 8.240 -0.024 0.000 0.444 9 S N -1.074 114.626 115.700 -0.001 0.000 2.766 9 S HA 0.212 4.685 4.470 0.005 0.000 0.307 9 S C -1.372 173.232 174.600 0.006 0.000 1.121 9 S CA -1.581 56.622 58.200 0.006 0.000 0.980 9 S CB 1.845 65.053 63.200 0.014 0.000 1.159 9 S HN -0.720 7.588 8.310 -0.002 0.000 0.546 10 I N 0.285 120.861 120.570 0.010 0.000 2.412 10 I HA -0.010 4.162 4.170 0.003 0.000 0.296 10 I C -0.683 175.444 176.117 0.018 0.000 0.987 10 I CA -0.689 60.616 61.300 0.008 0.000 1.180 10 I CB 1.491 39.494 38.000 0.004 0.000 1.340 10 I HN 0.064 8.282 8.210 0.012 0.000 0.455 11 c N 6.844 125.455 118.600 0.018 0.000 2.350 11 c HA 0.361 5.149 4.570 0.047 -0.190 0.348 11 c C 0.453 174.547 174.090 0.006 0.000 1.260 11 c CA -1.104 55.244 56.329 0.032 0.000 1.966 11 c CB 0.319 42.861 42.510 0.054 0.000 2.380 11 c HN 0.383 8.619 8.230 0.009 0.000 0.535 12 S N 4.078 119.782 115.700 0.007 0.000 2.645 12 S HA 0.063 4.497 4.470 -0.060 0.000 0.266 12 S C 0.865 175.396 174.600 -0.115 0.000 1.258 12 S CA -0.832 57.342 58.200 -0.045 0.000 0.990 12 S CB 1.013 64.216 63.200 0.006 0.000 0.967 12 S HN 0.419 9.084 8.310 0.034 -0.334 0.556 13 L N 1.990 123.043 121.223 -0.282 0.000 2.043 13 L HA -0.240 3.985 4.340 -0.192 0.000 0.212 13 L C 0.650 177.332 176.870 -0.312 0.000 1.075 13 L CA 3.051 57.680 54.840 -0.352 0.000 0.752 13 L CB -0.676 41.050 42.059 -0.555 0.000 0.891 13 L HN 0.445 8.493 8.230 -0.305 0.000 0.432 14 Y N -4.059 116.248 120.300 0.012 0.000 2.242 14 Y HA -0.259 4.441 4.550 -0.005 -0.153 0.291 14 Y C 2.966 178.863 175.900 -0.006 0.000 1.137 14 Y CA 1.739 59.839 58.100 -0.001 0.000 1.181 14 Y CB -1.179 37.278 38.460 -0.006 0.000 0.989 14 Y HN -0.270 7.501 8.280 -0.832 0.009 0.527 15 Q N -0.871 118.994 119.800 0.109 0.000 2.119 15 Q HA -0.286 4.241 4.340 0.054 -0.155 0.201 15 Q C 2.918 178.980 176.000 0.104 0.000 0.972 15 Q CA 2.398 58.252 55.803 0.084 0.000 0.847 15 Q CB 0.087 28.883 28.738 0.097 0.000 0.903 15 Q HN -0.462 7.754 8.270 0.081 0.102 0.433 16 L N 1.576 122.864 121.223 0.107 0.000 2.083 16 L HA -0.208 4.324 4.340 0.319 0.000 0.209 16 L C 1.783 178.740 176.870 0.145 0.000 1.083 16 L CA 2.774 57.718 54.840 0.173 0.000 0.752 16 L CB 0.067 42.170 42.059 0.074 0.000 0.899 16 L HN 0.153 8.413 8.230 0.049 0.000 0.433 17 E N -2.048 118.185 120.200 0.055 0.000 2.409 17 E HA -0.254 4.124 4.350 0.046 0.000 0.198 17 E C 2.387 178.960 176.600 -0.046 0.000 1.024 17 E CA 2.149 58.569 56.400 0.032 0.000 0.861 17 E CB -0.758 28.976 29.700 0.056 0.000 0.788 17 E HN -0.053 8.234 8.360 0.042 0.099 0.521 18 N N -0.617 117.980 118.700 -0.171 0.000 2.519 18 N HA -0.204 4.397 4.740 -0.231 0.000 0.186 18 N C 0.465 175.640 175.510 -0.558 0.000 1.062 18 N CA 1.859 54.675 53.050 -0.389 0.000 0.910 18 N CB 0.171 38.313 38.487 -0.574 0.000 0.958 18 N HN -0.615 7.542 8.380 -0.122 0.150 0.445 19 Y N -4.682 115.627 120.300 0.016 0.000 2.485 19 Y HA 0.076 4.632 4.550 0.010 0.000 0.260 19 Y C -0.458 175.447 175.900 0.009 0.000 1.173 19 Y CA -0.497 57.609 58.100 0.010 0.000 1.252 19 Y CB -0.328 38.136 38.460 0.006 0.000 1.123 19 Y HN -0.613 7.449 8.280 -0.081 0.170 0.524 20 C N 1.105 120.443 119.300 0.063 0.000 2.534 20 C HA 0.014 4.511 4.460 0.063 0.000 0.385 20 C C -0.374 174.632 174.990 0.027 0.000 1.264 20 C CA -0.241 58.806 59.018 0.048 0.000 2.342 20 C CB 0.018 27.777 27.740 0.031 0.000 2.564 20 C HN -0.442 7.612 8.230 0.015 0.184 0.603 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.750 4.740 0.017 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 8.398 8.380 0.031 0.000 0.667