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 2r36_1_C DATA FIRST_RESID 0 DATA SEQUENCE RGIVEQcCTS IcSLYQLENY CN 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.346 176.300 0.077 0.000 0.893 0 R CA 0.000 56.128 56.100 0.046 0.000 0.921 0 R CB 0.000 30.322 30.300 0.037 0.000 0.687 1 G N 0.526 109.374 108.800 0.081 0.000 3.365 1 G HA2 0.346 4.302 3.960 -0.007 0.000 0.185 1 G HA3 0.346 4.302 3.960 -0.007 0.000 0.185 1 G C 0.737 175.722 174.900 0.142 0.000 1.565 1 G CA -0.238 44.940 45.100 0.130 0.000 0.984 1 G HN 0.063 nan 8.290 nan 0.000 0.604 2 I N -0.590 119.963 120.570 -0.029 0.000 3.265 2 I HA 0.080 4.246 4.170 -0.007 0.000 0.282 2 I C 2.379 178.409 176.117 -0.147 0.000 1.207 2 I CA 0.312 61.445 61.300 -0.279 0.000 1.449 2 I CB 0.347 37.900 38.000 -0.746 0.000 1.121 2 I HN 0.123 nan 8.210 nan 0.000 0.442 3 V N 1.806 121.669 119.914 -0.085 0.000 2.283 3 V HA -0.156 3.960 4.120 -0.007 0.000 0.243 3 V C 1.660 177.740 176.094 -0.024 0.000 1.039 3 V CA 1.550 63.817 62.300 -0.055 0.000 1.016 3 V CB -0.773 31.026 31.823 -0.041 0.000 0.650 3 V HN 0.478 nan 8.190 nan 0.000 0.449 4 E N 0.743 120.940 120.200 -0.005 0.000 2.379 4 E HA -0.073 4.272 4.350 -0.007 0.000 0.209 4 E C 1.045 177.658 176.600 0.022 0.000 1.284 4 E CA 0.293 56.698 56.400 0.009 0.000 1.333 4 E CB 0.311 30.019 29.700 0.015 0.000 1.307 4 E HN 0.725 nan 8.360 nan 0.000 0.441 5 Q N -0.962 118.850 119.800 0.020 0.000 2.521 5 Q HA 0.098 4.434 4.340 -0.007 0.000 0.215 5 Q C 1.176 177.192 176.000 0.027 0.000 0.750 5 Q CA 0.222 56.049 55.803 0.040 0.000 0.945 5 Q CB 0.356 29.147 28.738 0.087 0.000 1.320 5 Q HN 0.376 nan 8.270 nan 0.000 0.501 6 c N -0.330 118.271 118.600 0.001 0.000 2.865 6 c HA 0.276 4.842 4.570 -0.007 0.000 0.280 6 c C 2.257 176.338 174.090 -0.014 0.000 1.255 6 c CA -0.145 56.180 56.329 -0.006 0.000 1.705 6 c CB -0.302 42.188 42.510 -0.033 0.000 2.080 6 c HN 0.727 nan 8.230 nan 0.000 0.591 7 C N 0.401 119.689 119.300 -0.020 0.000 2.393 7 C HA 0.057 4.512 4.460 -0.007 0.000 0.332 7 C C 2.830 177.814 174.990 -0.009 0.000 1.423 7 C CA 1.335 60.342 59.018 -0.018 0.000 2.097 7 C CB -0.974 26.750 27.740 -0.027 0.000 2.274 7 C HN 0.565 nan 8.230 nan 0.000 0.570 8 T N -0.070 114.480 114.554 -0.006 0.000 2.812 8 T HA 0.008 4.353 4.350 -0.007 0.000 0.264 8 T C 1.206 175.909 174.700 0.004 0.000 1.042 8 T CA 1.603 63.703 62.100 -0.000 0.000 1.140 8 T CB -0.187 68.683 68.868 0.002 0.000 0.870 8 T HN 0.540 nan 8.240 nan 0.000 0.445 9 S N -1.091 114.614 115.700 0.008 0.000 2.702 9 S HA 0.693 5.159 4.470 -0.007 0.000 0.272 9 S C -0.834 173.775 174.600 0.014 0.000 1.068 9 S CA -0.854 57.354 58.200 0.013 0.000 0.964 9 S CB 0.424 63.635 63.200 0.019 0.000 1.307 9 S HN 0.209 nan 8.310 nan 0.000 0.567 10 I N 0.956 121.538 120.570 0.021 0.000 2.646 10 I HA 0.493 4.659 4.170 -0.007 0.000 0.299 10 I C -0.868 175.271 176.117 0.036 0.000 1.036 10 I CA -0.681 60.633 61.300 0.024 0.000 1.074 10 I CB 1.849 39.861 38.000 0.021 0.000 1.258 10 I HN 0.865 nan 8.210 nan 0.000 0.430 11 c N 2.636 121.260 118.600 0.041 0.000 2.797 11 c HA 0.844 5.410 4.570 -0.007 0.000 0.306 11 c C 0.118 174.245 174.090 0.062 0.000 1.207 11 c CA -0.636 55.729 56.329 0.061 0.000 1.507 11 c CB 0.832 43.386 42.510 0.074 0.000 2.028 11 c HN 0.816 nan 8.230 nan 0.000 0.475 12 S N 1.957 117.709 115.700 0.086 0.000 2.745 12 S HA 0.543 5.009 4.470 -0.007 0.000 0.292 12 S C 0.749 175.395 174.600 0.078 0.000 1.133 12 S CA -0.445 57.814 58.200 0.098 0.000 0.998 12 S CB 1.015 64.312 63.200 0.161 0.000 1.087 12 S HN 1.329 nan 8.310 nan 0.000 0.551 13 L N 0.064 121.295 121.223 0.012 0.000 2.021 13 L HA -0.160 4.176 4.340 -0.007 0.000 0.215 13 L C 2.000 178.759 176.870 -0.184 0.000 1.074 13 L CA 1.868 56.617 54.840 -0.151 0.000 0.760 13 L CB -0.593 41.269 42.059 -0.328 0.000 0.889 13 L HN 0.837 nan 8.230 nan 0.000 0.433 14 Y N -1.287 119.027 120.300 0.024 0.000 2.457 14 Y HA -0.096 4.452 4.550 -0.004 0.000 0.292 14 Y C 2.588 178.499 175.900 0.019 0.000 1.125 14 Y CA 0.941 59.051 58.100 0.017 0.000 1.254 14 Y CB -0.423 38.042 38.460 0.009 0.000 1.012 14 Y HN 0.321 nan 8.280 nan 0.000 0.555 15 Q N -0.104 119.805 119.800 0.182 0.000 2.389 15 Q HA 0.021 4.357 4.340 -0.007 0.000 0.204 15 Q C 1.832 177.919 176.000 0.147 0.000 0.944 15 Q CA 0.361 56.241 55.803 0.128 0.000 0.908 15 Q CB 0.122 28.933 28.738 0.121 0.000 1.002 15 Q HN 0.536 nan 8.270 nan 0.000 0.493 16 L N -0.221 121.083 121.223 0.134 0.000 2.513 16 L HA 0.071 4.407 4.340 -0.007 0.000 0.222 16 L C 1.358 178.329 176.870 0.168 0.000 1.096 16 L CA 0.510 55.457 54.840 0.178 0.000 0.857 16 L CB 0.214 42.322 42.059 0.081 0.000 1.026 16 L HN 0.236 nan 8.230 nan 0.000 0.469 17 E N -0.045 120.200 120.200 0.073 0.000 2.358 17 E HA -0.140 4.206 4.350 -0.007 0.000 0.195 17 E C 1.192 177.806 176.600 0.023 0.000 1.010 17 E CA 0.387 56.811 56.400 0.039 0.000 0.856 17 E CB 0.163 29.863 29.700 -0.000 0.000 0.795 17 E HN 0.472 nan 8.360 nan 0.000 0.504 18 N N 0.035 118.714 118.700 -0.035 0.000 2.443 18 N HA -0.143 4.593 4.740 -0.007 0.000 0.184 18 N C 0.714 176.066 175.510 -0.264 0.000 1.037 18 N CA 0.921 53.860 53.050 -0.186 0.000 0.896 18 N CB -0.116 38.182 38.487 -0.316 0.000 0.959 18 N HN 0.297 nan 8.380 nan 0.000 0.442 19 Y N -0.354 119.948 120.300 0.004 0.000 2.482 19 Y HA 0.230 4.778 4.550 -0.003 0.000 0.270 19 Y C 0.890 176.789 175.900 -0.001 0.000 1.152 19 Y CA -0.669 57.431 58.100 0.001 0.000 1.292 19 Y CB -0.117 38.343 38.460 -0.000 0.000 1.070 19 Y HN -0.077 nan 8.280 nan 0.000 0.528 20 C N 1.618 120.983 119.300 0.107 0.000 2.595 20 C HA 0.142 4.598 4.460 -0.007 0.000 0.384 20 C C 0.857 175.867 174.990 0.034 0.000 1.289 20 C CA -1.148 57.907 59.018 0.061 0.000 2.372 20 C CB -0.119 27.644 27.740 0.038 0.000 2.593 20 C HN 0.366 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.496 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667