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 1ciq_1_B DATA FIRST_RESID 41 DATA SEQUENCE EYRIDRVRLF VDKLDNIAQV PRVG 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.665 176.600 0.109 0.000 1.382 41 E CA 0.000 56.443 56.400 0.072 0.000 0.976 41 E CB 0.000 29.723 29.700 0.038 0.000 0.812 42 Y N 4.405 124.713 120.300 0.012 0.000 2.539 42 Y HA 0.290 4.841 4.550 0.002 0.000 0.352 42 Y C -0.557 175.349 175.900 0.011 0.000 1.004 42 Y CA -0.458 57.651 58.100 0.014 0.000 1.278 42 Y CB 0.646 39.114 38.460 0.013 0.000 1.136 42 Y HN 0.377 nan 8.280 nan 0.000 0.528 43 R N 7.735 128.018 120.500 -0.362 0.000 2.239 43 R HA 0.153 4.495 4.340 0.003 0.000 0.332 43 R C 0.755 176.763 176.300 -0.487 0.000 0.988 43 R CA -0.564 55.349 56.100 -0.312 0.000 0.859 43 R CB 1.215 31.420 30.300 -0.159 0.000 1.148 43 R HN 0.918 nan 8.270 nan 0.000 0.482 44 I N 2.382 122.686 120.570 -0.443 0.000 2.657 44 I HA -0.279 3.893 4.170 0.003 0.000 0.261 44 I C 1.250 177.261 176.117 -0.177 0.000 1.212 44 I CA 1.807 62.915 61.300 -0.319 0.000 1.453 44 I CB 0.035 37.982 38.000 -0.088 0.000 1.092 44 I HN 0.582 nan 8.210 nan 0.000 0.452 45 D N -0.626 119.686 120.400 -0.147 0.000 2.398 45 D HA -0.008 4.634 4.640 0.003 0.000 0.210 45 D C 1.039 177.285 176.300 -0.090 0.000 1.094 45 D CA -0.234 53.711 54.000 -0.092 0.000 0.839 45 D CB -0.213 40.550 40.800 -0.063 0.000 0.963 45 D HN 0.271 nan 8.370 nan 0.000 0.506 46 R N 0.561 120.990 120.500 -0.119 0.000 2.404 46 R HA 0.487 4.829 4.340 0.003 0.000 0.291 46 R C -1.307 174.941 176.300 -0.086 0.000 1.025 46 R CA -0.498 55.544 56.100 -0.097 0.000 0.991 46 R CB 1.446 31.685 30.300 -0.102 0.000 1.053 46 R HN -0.173 nan 8.270 nan 0.000 0.479 47 V N 5.218 125.093 119.914 -0.064 0.000 2.419 47 V HA 0.375 4.497 4.120 0.003 0.000 0.287 47 V C -0.393 175.664 176.094 -0.061 0.000 1.017 47 V CA -0.791 61.483 62.300 -0.044 0.000 0.844 47 V CB 1.418 33.224 31.823 -0.029 0.000 1.011 47 V HN 0.800 nan 8.190 nan 0.000 0.429 48 R N 4.405 124.871 120.500 -0.056 0.000 2.308 48 R HA 0.638 4.980 4.340 0.003 0.000 0.305 48 R C -0.884 175.324 176.300 -0.154 0.000 1.053 48 R CA -0.407 55.593 56.100 -0.166 0.000 0.957 48 R CB 1.134 31.301 30.300 -0.221 0.000 1.022 48 R HN 0.589 nan 8.270 nan 0.000 0.461 49 L N 4.562 125.648 121.223 -0.229 0.000 2.265 49 L HA 0.382 4.724 4.340 0.003 0.000 0.289 49 L C -0.708 176.014 176.870 -0.247 0.000 1.033 49 L CA -0.447 54.316 54.840 -0.128 0.000 0.814 49 L CB 0.595 42.610 42.059 -0.073 0.000 1.203 49 L HN 0.455 nan 8.230 nan 0.000 0.423 50 F N 3.485 123.435 119.950 0.000 0.000 2.350 50 F HA 0.336 4.864 4.527 0.002 0.000 0.365 50 F C 0.498 176.299 175.800 0.001 0.000 1.122 50 F CA -0.705 57.296 58.000 0.001 0.000 1.139 50 F CB 1.365 40.367 39.000 0.002 0.000 1.220 50 F HN 0.192 nan 8.300 nan 0.000 0.499 51 V N 0.714 120.698 119.914 0.118 0.000 2.716 51 V HA 0.600 4.722 4.120 0.003 0.000 0.304 51 V C -0.222 175.915 176.094 0.071 0.000 1.053 51 V CA -0.846 61.496 62.300 0.070 0.000 0.984 51 V CB 1.571 33.407 31.823 0.023 0.000 1.021 51 V HN 0.631 nan 8.190 nan 0.000 0.467 52 D N 2.559 122.989 120.400 0.051 0.000 2.506 52 D HA 0.265 4.907 4.640 0.003 0.000 0.272 52 D C 0.734 177.051 176.300 0.029 0.000 1.214 52 D CA -0.611 53.414 54.000 0.040 0.000 1.067 52 D CB 0.862 41.681 40.800 0.033 0.000 1.117 52 D HN 0.527 nan 8.370 nan 0.000 0.578 53 K N -0.915 119.498 120.400 0.023 0.000 2.280 53 K HA 0.016 4.338 4.320 0.003 0.000 0.202 53 K C 1.375 177.983 176.600 0.013 0.000 1.047 53 K CA 0.800 57.097 56.287 0.017 0.000 0.942 53 K CB -0.186 32.322 32.500 0.014 0.000 0.739 53 K HN 0.381 nan 8.250 nan 0.000 0.457 54 L N 0.625 121.856 121.223 0.013 0.000 2.700 54 L HA 0.094 4.436 4.340 0.003 0.000 0.234 54 L C -0.572 176.304 176.870 0.010 0.000 1.156 54 L CA -0.194 54.652 54.840 0.010 0.000 0.946 54 L CB -0.079 41.986 42.059 0.009 0.000 1.216 54 L HN 0.128 nan 8.230 nan 0.000 0.493 55 D N 1.097 121.504 120.400 0.012 0.000 2.723 55 D HA -0.155 4.487 4.640 0.003 0.000 0.236 55 D C -0.210 176.097 176.300 0.012 0.000 1.138 55 D CA 0.736 54.742 54.000 0.010 0.000 0.676 55 D CB -0.847 39.955 40.800 0.003 0.000 1.069 55 D HN 0.334 nan 8.370 nan 0.000 0.430 56 N N 0.361 119.071 118.700 0.018 0.000 2.417 56 N HA 0.303 5.045 4.740 0.003 0.000 0.300 56 N C 0.496 176.024 175.510 0.030 0.000 1.102 56 N CA -0.615 52.447 53.050 0.019 0.000 0.886 56 N CB 0.918 39.415 38.487 0.018 0.000 1.203 56 N HN -0.014 nan 8.380 nan 0.000 0.496 57 I N 1.640 122.229 120.570 0.032 0.000 2.587 57 I HA -0.003 4.169 4.170 0.003 0.000 0.284 57 I C 1.490 177.639 176.117 0.052 0.000 1.134 57 I CA 0.001 61.330 61.300 0.049 0.000 1.410 57 I CB -0.425 37.601 38.000 0.044 0.000 1.392 57 I HN 0.602 nan 8.210 nan 0.000 0.545 58 A N 6.609 129.473 122.820 0.073 0.000 1.997 58 A HA 0.106 4.428 4.320 0.003 0.000 0.212 58 A C 0.840 178.451 177.584 0.045 0.000 1.178 58 A CA 0.528 52.599 52.037 0.057 0.000 0.698 58 A CB 0.155 19.197 19.000 0.070 0.000 0.842 58 A HN 0.752 nan 8.150 nan 0.000 0.458 59 Q N -1.262 118.580 119.800 0.070 0.000 2.451 59 Q HA 0.526 4.868 4.340 0.003 0.000 0.281 59 Q C -1.240 174.799 176.000 0.065 0.000 1.099 59 Q CA -0.965 54.863 55.803 0.041 0.000 0.806 59 Q CB 2.651 31.387 28.738 -0.002 0.000 1.419 59 Q HN 0.007 nan 8.270 nan 0.000 0.427 60 V N 3.261 123.200 119.914 0.042 0.000 2.458 60 V HA 0.067 4.189 4.120 0.003 0.000 0.287 60 V C -2.071 174.068 176.094 0.075 0.000 1.009 60 V CA -0.751 61.578 62.300 0.048 0.000 1.091 60 V CB -0.204 31.637 31.823 0.031 0.000 0.960 60 V HN 0.605 nan 8.190 nan 0.000 0.476 61 P HA 0.386 nan 4.420 nan 0.000 0.268 61 P C -0.440 176.902 177.300 0.070 0.000 1.204 61 P CA -0.074 63.077 63.100 0.086 0.000 0.768 61 P CB 0.534 32.267 31.700 0.056 0.000 0.842 62 R N 1.302 121.849 120.500 0.079 0.000 2.698 62 R HA 0.508 4.850 4.340 0.003 0.000 0.275 62 R C -0.990 175.344 176.300 0.058 0.000 1.001 62 R CA -1.138 55.006 56.100 0.073 0.000 0.896 62 R CB 1.842 32.197 30.300 0.090 0.000 1.218 62 R HN 0.169 nan 8.270 nan 0.000 0.462 63 V N 1.567 121.506 119.914 0.042 0.000 2.881 63 V HA 0.674 4.796 4.120 0.003 0.000 0.303 63 V C 0.770 176.825 176.094 -0.065 0.000 1.070 63 V CA 0.948 63.234 62.300 -0.023 0.000 1.074 63 V CB 1.340 33.150 31.823 -0.022 0.000 1.012 63 V HN 1.039 nan 8.190 nan 0.000 0.482 64 G N 0.000 108.677 108.800 -0.205 0.000 5.446 64 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 64 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 64 G CA 0.000 44.937 45.100 -0.272 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925