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_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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.930 174.900 0.049 0.000 0.946 1 G CA 0.000 45.136 45.100 0.059 0.000 0.502 2 I N 0.870 121.431 120.570 -0.015 0.000 2.226 2 I HA -0.117 4.056 4.170 0.005 0.000 0.245 2 I C 2.733 178.786 176.117 -0.107 0.000 1.100 2 I CA 2.311 63.515 61.300 -0.160 0.000 1.374 2 I CB 0.119 37.803 38.000 -0.527 0.000 1.057 2 I HN 0.544 nan 8.210 nan 0.000 0.413 3 V N -0.794 119.073 119.914 -0.079 0.000 2.358 3 V HA -0.228 3.895 4.120 0.005 0.000 0.246 3 V C 2.139 178.217 176.094 -0.027 0.000 1.047 3 V CA 1.992 64.259 62.300 -0.055 0.000 1.035 3 V CB -0.970 30.826 31.823 -0.045 0.000 0.658 3 V HN 0.460 nan 8.190 nan 0.000 0.452 4 E N 0.362 120.555 120.200 -0.012 0.000 2.077 4 E HA -0.163 4.190 4.350 0.005 0.000 0.193 4 E C 2.389 178.995 176.600 0.010 0.000 0.989 4 E CA 1.617 58.018 56.400 0.002 0.000 0.800 4 E CB -0.369 29.336 29.700 0.008 0.000 0.746 4 E HN 0.621 nan 8.360 nan 0.000 0.452 5 Q N -0.344 119.468 119.800 0.020 0.000 1.993 5 Q HA -0.077 4.266 4.340 0.005 0.000 0.202 5 Q C 2.062 178.075 176.000 0.023 0.000 0.984 5 Q CA 1.354 57.180 55.803 0.038 0.000 0.837 5 Q CB -0.485 28.303 28.738 0.082 0.000 0.902 5 Q HN 0.371 nan 8.270 nan 0.000 0.423 6 c N -0.997 117.602 118.600 -0.001 0.000 2.906 6 c HA 0.225 4.797 4.570 0.005 0.000 0.274 6 c C 2.124 176.204 174.090 -0.017 0.000 1.257 6 c CA -0.742 55.581 56.329 -0.009 0.000 1.695 6 c CB -0.707 41.783 42.510 -0.033 0.000 1.958 6 c HN 0.490 nan 8.230 nan 0.000 0.619 7 C N 0.170 119.460 119.300 -0.017 0.000 2.912 7 C HA 0.059 4.522 4.460 0.005 0.000 0.274 7 C C 2.510 177.496 174.990 -0.007 0.000 1.248 7 C CA 0.581 59.590 59.018 -0.016 0.000 1.694 7 C CB -1.167 26.560 27.740 -0.022 0.000 2.024 7 C HN 0.662 nan 8.230 nan 0.000 0.605 8 T N -0.662 113.891 114.554 -0.002 0.000 2.976 8 T HA 0.043 4.396 4.350 0.005 0.000 0.257 8 T C 0.808 175.511 174.700 0.005 0.000 1.051 8 T CA 1.125 63.227 62.100 0.003 0.000 1.141 8 T CB 0.131 69.002 68.868 0.006 0.000 0.881 8 T HN 0.385 nan 8.240 nan 0.000 0.461 9 S N -0.767 114.938 115.700 0.008 0.000 2.618 9 S HA 0.612 5.085 4.470 0.005 0.000 0.277 9 S C -1.340 173.268 174.600 0.013 0.000 1.138 9 S CA -0.822 57.385 58.200 0.012 0.000 0.844 9 S CB 0.970 64.180 63.200 0.017 0.000 1.127 9 S HN 0.222 nan 8.310 nan 0.000 0.474 10 I N 2.550 123.129 120.570 0.015 0.000 2.379 10 I HA 0.211 4.384 4.170 0.005 0.000 0.290 10 I C 0.126 176.259 176.117 0.028 0.000 1.063 10 I CA -0.314 60.996 61.300 0.017 0.000 1.351 10 I CB 0.222 38.231 38.000 0.015 0.000 1.410 10 I HN 0.477 nan 8.210 nan 0.000 0.505 11 c N 5.126 123.744 118.600 0.029 0.000 2.652 11 c HA 0.263 4.836 4.570 0.005 0.000 0.412 11 c C 1.195 175.317 174.090 0.054 0.000 1.294 11 c CA -0.546 55.813 56.329 0.049 0.000 2.127 11 c CB 0.183 42.725 42.510 0.054 0.000 2.691 11 c HN 0.888 nan 8.230 nan 0.000 0.615 12 S N 2.383 118.128 115.700 0.075 0.000 2.686 12 S HA 0.396 4.869 4.470 0.005 0.000 0.270 12 S C 0.868 175.522 174.600 0.091 0.000 1.194 12 S CA -0.680 57.569 58.200 0.082 0.000 0.990 12 S CB 0.299 63.563 63.200 0.106 0.000 1.029 12 S HN 0.592 nan 8.310 nan 0.000 0.560 13 L N -0.413 120.865 121.223 0.091 0.000 2.131 13 L HA -0.064 4.279 4.340 0.005 0.000 0.210 13 L C 2.424 179.366 176.870 0.121 0.000 1.092 13 L CA 1.477 56.370 54.840 0.089 0.000 0.759 13 L CB -0.711 41.393 42.059 0.074 0.000 0.903 13 L HN 0.816 nan 8.230 nan 0.000 0.435 14 Y N 0.972 121.288 120.300 0.026 0.000 2.181 14 Y HA -0.272 4.281 4.550 0.004 0.000 0.288 14 Y C 2.630 178.548 175.900 0.029 0.000 1.146 14 Y CA 1.613 59.725 58.100 0.021 0.000 1.164 14 Y CB -0.218 38.249 38.460 0.012 0.000 0.982 14 Y HN 0.186 nan 8.280 nan 0.000 0.515 15 Q N -0.190 119.618 119.800 0.013 0.000 2.167 15 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 15 Q C 2.263 178.283 176.000 0.033 0.000 0.970 15 Q CA 1.693 57.473 55.803 -0.040 0.000 0.855 15 Q CB -0.165 28.620 28.738 0.078 0.000 0.911 15 Q HN 0.514 nan 8.270 nan 0.000 0.438 16 L N 0.659 121.927 121.223 0.076 0.000 2.109 16 L HA -0.142 4.201 4.340 0.005 0.000 0.207 16 L C 2.035 178.980 176.870 0.125 0.000 1.086 16 L CA 0.903 55.830 54.840 0.144 0.000 0.760 16 L CB -0.364 41.742 42.059 0.078 0.000 0.910 16 L HN 0.222 nan 8.230 nan 0.000 0.437 17 E N 0.186 120.385 120.200 -0.001 0.000 2.333 17 E HA -0.250 4.102 4.350 0.005 0.000 0.198 17 E C 1.540 178.064 176.600 -0.127 0.000 1.007 17 E CA 1.082 57.455 56.400 -0.046 0.000 0.845 17 E CB -0.381 29.284 29.700 -0.059 0.000 0.766 17 E HN 0.480 nan 8.360 nan 0.000 0.507 18 N N 0.523 119.078 118.700 -0.242 0.000 2.272 18 N HA -0.200 4.543 4.740 0.005 0.000 0.185 18 N C 0.984 176.193 175.510 -0.502 0.000 1.014 18 N CA 1.124 53.915 53.050 -0.432 0.000 0.870 18 N CB -0.103 38.007 38.487 -0.627 0.000 0.975 18 N HN 0.190 nan 8.380 nan 0.000 0.433 19 Y N -0.598 119.658 120.300 -0.074 0.000 2.466 19 Y HA 0.311 4.861 4.550 0.000 0.000 0.272 19 Y C 0.631 176.508 175.900 -0.038 0.000 1.169 19 Y CA -0.678 57.393 58.100 -0.049 0.000 1.285 19 Y CB -0.272 38.165 38.460 -0.039 0.000 1.078 19 Y HN 0.039 nan 8.280 nan 0.000 0.523 20 C N 1.264 120.593 119.300 0.049 0.000 2.604 20 C HA 0.129 4.592 4.460 0.005 0.000 0.396 20 C C 0.976 175.968 174.990 0.004 0.000 1.282 20 C CA -1.080 57.956 59.018 0.031 0.000 2.292 20 C CB -0.405 27.343 27.740 0.013 0.000 2.633 20 C HN 0.497 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.706 118.700 0.010 0.000 1.763 21 N HA 0.000 4.743 4.740 0.005 0.000 0.220 21 N CA 0.000 53.051 53.050 0.001 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667