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 1qiz_1_K 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 I N 1.839 122.335 120.570 -0.122 0.000 2.315 2 I HA -0.102 4.073 4.170 0.009 0.000 0.248 2 I C 2.293 178.311 176.117 -0.164 0.000 1.117 2 I CA 1.172 62.276 61.300 -0.327 0.000 1.404 2 I CB 0.102 37.666 38.000 -0.726 0.000 1.071 2 I HN 0.334 nan 8.210 nan 0.000 0.419 3 V N 1.090 120.936 119.914 -0.113 0.000 2.343 3 V HA -0.271 3.854 4.120 0.009 0.000 0.247 3 V C 2.406 178.478 176.094 -0.037 0.000 1.051 3 V CA 2.000 64.259 62.300 -0.068 0.000 1.036 3 V CB -0.698 31.094 31.823 -0.052 0.000 0.654 3 V HN 0.422 nan 8.190 nan 0.000 0.451 4 E N -0.307 119.881 120.200 -0.020 0.000 2.106 4 E HA -0.202 4.154 4.350 0.009 0.000 0.192 4 E C 2.207 178.810 176.600 0.006 0.000 0.984 4 E CA 1.165 57.563 56.400 -0.002 0.000 0.806 4 E CB -0.298 29.407 29.700 0.009 0.000 0.750 4 E HN 0.626 nan 8.360 nan 0.000 0.458 5 Q N -0.893 118.914 119.800 0.012 0.000 2.212 5 Q HA -0.041 4.304 4.340 0.009 0.000 0.199 5 Q C 0.745 176.756 176.000 0.018 0.000 0.950 5 Q CA 1.184 57.007 55.803 0.032 0.000 0.863 5 Q CB 0.221 29.008 28.738 0.081 0.000 0.944 5 Q HN 0.333 nan 8.270 nan 0.000 0.465 6 c N -0.628 117.965 118.600 -0.012 0.000 3.243 6 c HA 0.338 4.913 4.570 0.009 0.000 0.286 6 c C 1.424 175.503 174.090 -0.019 0.000 1.373 6 c CA -0.711 55.609 56.329 -0.014 0.000 1.749 6 c CB -0.585 41.902 42.510 -0.038 0.000 2.313 6 c HN 0.534 nan 8.230 nan 0.000 0.644 7 C N 1.444 120.733 119.300 -0.018 0.000 2.855 7 C HA 0.132 4.597 4.460 0.009 0.000 0.279 7 C C 2.284 177.269 174.990 -0.008 0.000 1.270 7 C CA 0.914 59.922 59.018 -0.017 0.000 1.702 7 C CB -1.749 25.977 27.740 -0.023 0.000 1.949 7 C HN 0.821 nan 8.230 nan 0.000 0.618 8 T N -3.470 111.082 114.554 -0.003 0.000 2.992 8 T HA 0.139 4.494 4.350 0.009 0.000 0.255 8 T C 0.434 175.136 174.700 0.004 0.000 0.938 8 T CA 0.404 62.505 62.100 0.001 0.000 0.895 8 T CB -0.004 68.865 68.868 0.002 0.000 1.221 8 T HN 0.375 nan 8.240 nan 0.000 0.512 9 S N 1.129 116.833 115.700 0.007 0.000 2.526 9 S HA 0.700 5.175 4.470 0.009 0.000 0.293 9 S C -0.438 174.170 174.600 0.013 0.000 1.092 9 S CA -0.993 57.214 58.200 0.011 0.000 0.980 9 S CB 0.986 64.195 63.200 0.014 0.000 1.048 9 S HN 0.366 nan 8.310 nan 0.000 0.483 10 I N 2.254 122.833 120.570 0.014 0.000 2.662 10 I HA 0.050 4.225 4.170 0.009 0.000 0.285 10 I C 0.112 176.244 176.117 0.025 0.000 1.161 10 I CA -0.219 61.090 61.300 0.016 0.000 1.415 10 I CB -0.191 37.819 38.000 0.016 0.000 1.385 10 I HN 0.608 nan 8.210 nan 0.000 0.552 11 c N 6.090 124.705 118.600 0.025 0.000 2.347 11 c HA 0.297 4.872 4.570 0.009 0.000 0.353 11 c C 0.999 175.117 174.090 0.046 0.000 1.273 11 c CA -0.663 55.691 56.329 0.042 0.000 1.861 11 c CB 0.114 42.652 42.510 0.046 0.000 2.420 11 c HN 0.889 nan 8.230 nan 0.000 0.542 12 S N 3.192 118.930 115.700 0.063 0.000 2.600 12 S HA 0.243 4.719 4.470 0.009 0.000 0.265 12 S C 0.952 175.603 174.600 0.086 0.000 1.325 12 S CA -0.576 57.668 58.200 0.073 0.000 1.002 12 S CB 0.397 63.651 63.200 0.089 0.000 0.921 12 S HN 0.517 nan 8.310 nan 0.000 0.554 13 L N 0.417 121.693 121.223 0.088 0.000 2.079 13 L HA -0.029 4.317 4.340 0.009 0.000 0.210 13 L C 2.086 179.019 176.870 0.105 0.000 1.081 13 L CA 1.812 56.703 54.840 0.084 0.000 0.752 13 L CB -1.272 40.839 42.059 0.085 0.000 0.896 13 L HN 0.906 nan 8.230 nan 0.000 0.433 14 Y N -0.905 119.412 120.300 0.028 0.000 2.517 14 Y HA -0.082 4.469 4.550 0.001 0.000 0.281 14 Y C 2.438 178.357 175.900 0.032 0.000 1.125 14 Y CA 0.691 58.807 58.100 0.025 0.000 1.283 14 Y CB 0.132 38.602 38.460 0.016 0.000 1.042 14 Y HN 0.284 nan 8.280 nan 0.000 0.547 15 Q N -0.044 119.834 119.800 0.129 0.000 2.084 15 Q HA -0.194 4.152 4.340 0.009 0.000 0.202 15 Q C 2.079 178.118 176.000 0.065 0.000 0.978 15 Q CA 1.819 57.668 55.803 0.077 0.000 0.844 15 Q CB -0.208 28.595 28.738 0.110 0.000 0.898 15 Q HN 0.500 nan 8.270 nan 0.000 0.426 16 L N 0.589 121.866 121.223 0.089 0.000 2.191 16 L HA -0.184 4.161 4.340 0.009 0.000 0.212 16 L C 2.331 179.256 176.870 0.092 0.000 1.103 16 L CA 0.910 55.841 54.840 0.151 0.000 0.769 16 L CB -0.268 41.834 42.059 0.071 0.000 0.908 16 L HN 0.307 nan 8.230 nan 0.000 0.438 17 E N 0.291 120.442 120.200 -0.082 0.000 2.267 17 E HA -0.235 4.120 4.350 0.009 0.000 0.197 17 E C 1.739 178.242 176.600 -0.162 0.000 0.998 17 E CA 0.764 57.062 56.400 -0.170 0.000 0.830 17 E CB 0.126 29.589 29.700 -0.394 0.000 0.751 17 E HN 0.413 nan 8.360 nan 0.000 0.491 18 N N -0.321 118.270 118.700 -0.182 0.000 2.348 18 N HA -0.165 4.580 4.740 0.009 0.000 0.185 18 N C 0.442 175.774 175.510 -0.297 0.000 1.019 18 N CA 0.966 53.858 53.050 -0.264 0.000 0.880 18 N CB -0.081 38.160 38.487 -0.410 0.000 0.965 18 N HN 0.373 nan 8.380 nan 0.000 0.437 19 Y N -0.427 119.834 120.300 -0.066 0.000 2.457 19 Y HA 0.217 4.772 4.550 0.008 0.000 0.263 19 Y C 1.036 176.910 175.900 -0.042 0.000 1.164 19 Y CA -0.667 57.406 58.100 -0.045 0.000 1.274 19 Y CB 0.018 38.457 38.460 -0.036 0.000 1.097 19 Y HN -0.092 nan 8.280 nan 0.000 0.523 20 C N 0.772 120.102 119.300 0.049 0.000 2.563 20 C HA 0.101 4.566 4.460 0.009 0.000 0.358 20 C C 1.065 176.056 174.990 0.002 0.000 1.336 20 C CA -0.732 58.297 59.018 0.019 0.000 2.454 20 C CB -0.162 27.570 27.740 -0.014 0.000 2.448 20 C HN 0.480 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.745 4.740 0.009 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 21 N CB 0.000 38.488 38.487 0.001 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667