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 1hls_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 4.055 3.960 0.158 0.000 0.244 1 G C 0.000 174.977 174.900 0.128 0.000 0.946 1 G CA 0.000 45.165 45.100 0.108 0.000 0.502 2 I N 4.464 125.155 120.570 0.202 0.000 3.810 2 I HA 0.197 4.445 4.170 0.131 0.000 0.322 2 I C 0.319 176.452 176.117 0.026 0.000 1.288 2 I CA -0.862 60.522 61.300 0.139 0.000 1.143 2 I CB 0.286 38.407 38.000 0.201 0.000 1.012 2 I HN -0.037 8.351 8.210 0.297 0.000 0.423 3 V N 0.944 120.870 119.914 0.020 0.000 2.535 3 V HA -0.419 3.683 4.120 -0.030 0.000 0.246 3 V C 0.784 176.880 176.094 0.004 0.000 1.045 3 V CA 2.985 65.281 62.300 -0.007 0.000 1.058 3 V CB -0.278 31.542 31.823 -0.004 0.000 0.689 3 V HN -0.051 8.071 8.190 0.046 0.095 0.461 4 E N -2.588 117.623 120.200 0.017 0.000 2.516 4 E HA -0.266 4.090 4.350 0.011 0.000 0.199 4 E C 0.609 177.219 176.600 0.017 0.000 1.069 4 E CA 2.122 58.532 56.400 0.016 0.000 0.876 4 E CB -0.329 29.383 29.700 0.020 0.000 0.843 4 E HN 0.010 8.386 8.360 0.027 0.000 0.530 5 Q N -3.866 115.946 119.800 0.020 0.000 2.342 5 Q HA 0.007 4.359 4.340 0.021 0.000 0.261 5 Q C 0.552 176.559 176.000 0.012 0.000 0.841 5 Q CA 1.121 56.938 55.803 0.022 0.000 0.969 5 Q CB 1.642 30.403 28.738 0.037 0.000 1.136 5 Q HN -0.698 7.385 8.270 0.020 0.200 0.528 6 c N -1.276 117.324 118.600 -0.001 0.000 2.469 6 c HA 0.303 4.994 4.570 -0.007 -0.125 0.309 6 c C 1.186 175.265 174.090 -0.019 0.000 1.385 6 c CA 1.313 57.632 56.329 -0.016 0.000 1.890 6 c CB -0.239 42.243 42.510 -0.045 0.000 2.245 6 c HN -0.133 8.007 8.230 -0.002 0.089 0.530 7 C N 1.315 120.602 119.300 -0.022 0.000 2.429 7 C HA -0.203 4.243 4.460 -0.023 0.000 0.277 7 C C 1.503 176.487 174.990 -0.010 0.000 1.262 7 C CA 3.341 62.347 59.018 -0.019 0.000 1.733 7 C CB -1.089 26.640 27.740 -0.018 0.000 2.010 7 C HN 0.078 8.197 8.230 -0.023 0.098 0.483 8 T N 0.019 114.570 114.554 -0.004 0.000 2.770 8 T HA -0.141 4.208 4.350 -0.001 0.000 0.258 8 T C 0.409 175.110 174.700 0.001 0.000 1.039 8 T CA 2.033 64.133 62.100 -0.000 0.000 1.143 8 T CB 0.139 69.009 68.868 0.004 0.000 0.866 8 T HN -0.377 7.861 8.240 -0.003 0.000 0.428 9 S N 0.125 115.827 115.700 0.003 0.000 2.648 9 S HA 0.256 4.728 4.470 0.004 0.000 0.305 9 S C -1.810 172.792 174.600 0.004 0.000 1.094 9 S CA -0.835 57.368 58.200 0.005 0.000 0.983 9 S CB 2.192 65.397 63.200 0.010 0.000 1.101 9 S HN -0.498 7.814 8.310 0.004 0.000 0.514 10 I N 1.937 122.510 120.570 0.005 0.000 2.311 10 I HA -0.087 4.083 4.170 -0.001 0.000 0.297 10 I C 0.941 177.065 176.117 0.012 0.000 1.131 10 I CA -0.087 61.215 61.300 0.004 0.000 1.289 10 I CB -1.572 36.431 38.000 0.004 0.000 1.446 10 I HN 0.220 8.434 8.210 0.006 0.000 0.524 11 c N 5.747 124.354 118.600 0.012 0.000 2.641 11 c HA 0.207 4.797 4.570 0.035 0.000 0.318 11 c C 0.007 174.118 174.090 0.034 0.000 1.490 11 c CA -1.111 55.234 56.329 0.028 0.000 2.260 11 c CB 0.708 43.234 42.510 0.027 0.000 2.103 11 c HN 0.219 8.451 8.230 0.003 0.000 0.641 12 S N -0.265 115.471 115.700 0.060 0.000 2.758 12 S HA 0.189 4.689 4.470 0.050 0.000 0.292 12 S C 0.427 175.072 174.600 0.074 0.000 1.131 12 S CA -0.846 57.397 58.200 0.071 0.000 0.997 12 S CB 1.131 64.393 63.200 0.103 0.000 1.111 12 S HN -0.071 8.285 8.310 0.077 0.000 0.552 13 L N -0.052 121.219 121.223 0.080 0.000 2.395 13 L HA -0.047 4.312 4.340 0.033 0.000 0.218 13 L C 0.418 177.345 176.870 0.095 0.000 1.130 13 L CA 1.192 56.070 54.840 0.064 0.000 0.826 13 L CB -0.938 41.155 42.059 0.057 0.000 0.941 13 L HN 0.471 8.748 8.230 0.080 0.000 0.451 14 Y N -2.890 117.424 120.300 0.023 0.000 2.395 14 Y HA -0.251 4.479 4.550 0.030 -0.162 0.293 14 Y C 1.935 177.863 175.900 0.047 0.000 1.123 14 Y CA 1.945 60.063 58.100 0.030 0.000 1.227 14 Y CB 0.076 38.549 38.460 0.022 0.000 1.012 14 Y HN -0.211 8.167 8.280 0.242 0.048 0.552 15 Q N -1.629 118.160 119.800 -0.018 0.000 2.230 15 Q HA -0.211 4.039 4.340 -0.150 0.000 0.202 15 Q C 1.385 177.374 176.000 -0.019 0.000 0.963 15 Q CA 2.792 58.562 55.803 -0.056 0.000 0.866 15 Q CB -0.136 28.636 28.738 0.057 0.000 0.931 15 Q HN -0.445 7.866 8.270 0.113 0.027 0.452 16 L N -4.072 117.145 121.223 -0.010 0.000 2.591 16 L HA 0.040 4.508 4.340 0.214 0.000 0.228 16 L C 1.529 178.434 176.870 0.059 0.000 1.133 16 L CA 0.487 55.365 54.840 0.065 0.000 0.880 16 L CB -0.799 41.244 42.059 -0.027 0.000 1.033 16 L HN -0.670 7.419 8.230 -0.021 0.129 0.450 17 E N 0.568 120.712 120.200 -0.093 0.000 2.110 17 E HA -0.308 4.016 4.350 -0.043 0.000 0.193 17 E C 1.621 178.164 176.600 -0.096 0.000 0.988 17 E CA 3.150 59.480 56.400 -0.116 0.000 0.804 17 E CB -0.442 29.106 29.700 -0.252 0.000 0.745 17 E HN -0.567 7.486 8.360 -0.195 0.190 0.458 18 N N -3.251 115.362 118.700 -0.145 0.000 2.519 18 N HA -0.226 4.422 4.740 -0.153 0.000 0.186 18 N C 0.214 175.609 175.510 -0.192 0.000 1.062 18 N CA 1.836 54.784 53.050 -0.171 0.000 0.910 18 N CB 0.083 38.437 38.487 -0.221 0.000 0.958 18 N HN -0.298 7.962 8.380 -0.200 0.000 0.445 19 Y N -2.440 117.809 120.300 -0.085 0.000 2.496 19 Y HA -0.070 4.451 4.550 -0.048 0.000 0.313 19 Y C -0.668 175.205 175.900 -0.045 0.000 1.184 19 Y CA 0.432 58.499 58.100 -0.056 0.000 1.275 19 Y CB -0.558 37.873 38.460 -0.050 0.000 1.103 19 Y HN -0.758 7.428 8.280 0.177 0.200 0.513 20 C N -0.816 118.506 119.300 0.037 0.000 2.493 20 C HA 0.197 4.682 4.460 0.042 0.000 0.326 20 C C -0.937 174.048 174.990 -0.008 0.000 1.200 20 C CA -1.441 57.591 59.018 0.023 0.000 1.739 20 C CB 1.938 29.688 27.740 0.016 0.000 2.300 20 C HN -0.543 7.565 8.230 -0.011 0.115 0.500 21 N N 0.000 118.699 118.700 -0.002 0.000 1.763 21 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 21 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 21 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 21 N HN 0.000 8.385 8.380 0.008 0.000 0.667