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 2olz_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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 I N 0.385 120.928 120.570 -0.045 0.000 2.286 2 I HA -0.126 4.048 4.170 0.006 0.000 0.248 2 I C 2.474 178.514 176.117 -0.129 0.000 1.115 2 I CA 1.509 62.678 61.300 -0.218 0.000 1.392 2 I CB -0.070 37.516 38.000 -0.690 0.000 1.065 2 I HN 0.215 nan 8.210 nan 0.000 0.418 3 V N 0.934 120.793 119.914 -0.091 0.000 2.307 3 V HA -0.255 3.868 4.120 0.006 0.000 0.245 3 V C 2.324 178.400 176.094 -0.029 0.000 1.045 3 V CA 2.001 64.265 62.300 -0.059 0.000 1.024 3 V CB -0.726 31.068 31.823 -0.048 0.000 0.651 3 V HN 0.407 nan 8.190 nan 0.000 0.449 4 E N -0.122 120.070 120.200 -0.013 0.000 2.106 4 E HA -0.223 4.130 4.350 0.006 0.000 0.192 4 E C 2.200 178.807 176.600 0.012 0.000 0.984 4 E CA 1.193 57.594 56.400 0.002 0.000 0.806 4 E CB -0.266 29.439 29.700 0.009 0.000 0.750 4 E HN 0.640 nan 8.360 nan 0.000 0.458 5 Q N -0.828 118.986 119.800 0.024 0.000 2.137 5 Q HA -0.071 4.273 4.340 0.006 0.000 0.198 5 Q C 1.010 177.029 176.000 0.032 0.000 0.960 5 Q CA 1.411 57.241 55.803 0.044 0.000 0.847 5 Q CB 0.143 28.940 28.738 0.099 0.000 0.915 5 Q HN 0.363 nan 8.270 nan 0.000 0.448 6 c N -1.188 117.417 118.600 0.009 0.000 3.336 6 c HA 0.291 4.864 4.570 0.006 0.000 0.291 6 c C 1.840 175.924 174.090 -0.011 0.000 1.363 6 c CA -0.663 55.667 56.329 0.001 0.000 1.737 6 c CB -0.329 42.171 42.510 -0.017 0.000 2.274 6 c HN 0.598 nan 8.230 nan 0.000 0.663 7 C N 1.175 120.466 119.300 -0.015 0.000 2.912 7 C HA 0.042 4.506 4.460 0.006 0.000 0.274 7 C C 2.673 177.660 174.990 -0.005 0.000 1.248 7 C CA 1.099 60.109 59.018 -0.014 0.000 1.694 7 C CB -1.425 26.303 27.740 -0.020 0.000 2.024 7 C HN 0.785 nan 8.230 nan 0.000 0.605 8 T N -0.942 113.612 114.554 -0.000 0.000 3.009 8 T HA 0.107 4.460 4.350 0.006 0.000 0.258 8 T C 0.649 175.353 174.700 0.007 0.000 1.063 8 T CA 0.999 63.101 62.100 0.003 0.000 1.139 8 T CB -0.086 68.785 68.868 0.006 0.000 0.890 8 T HN 0.532 nan 8.240 nan 0.000 0.471 9 S N -0.037 115.669 115.700 0.010 0.000 2.607 9 S HA 0.650 5.124 4.470 0.006 0.000 0.273 9 S C -0.855 173.754 174.600 0.016 0.000 1.148 9 S CA -1.266 56.941 58.200 0.013 0.000 0.833 9 S CB 0.901 64.110 63.200 0.016 0.000 1.130 9 S HN 0.298 nan 8.310 nan 0.000 0.470 10 I N 1.201 121.781 120.570 0.017 0.000 2.533 10 I HA 0.160 4.333 4.170 0.006 0.000 0.284 10 I C -0.089 176.046 176.117 0.031 0.000 1.109 10 I CA -0.295 61.017 61.300 0.021 0.000 1.412 10 I CB -0.017 37.995 38.000 0.020 0.000 1.396 10 I HN 0.569 nan 8.210 nan 0.000 0.543 11 c N 5.665 124.286 118.600 0.035 0.000 2.369 11 c HA 0.316 4.890 4.570 0.006 0.000 0.358 11 c C 0.962 175.086 174.090 0.056 0.000 1.274 11 c CA -0.697 55.663 56.329 0.052 0.000 1.935 11 c CB 0.297 42.846 42.510 0.065 0.000 2.431 11 c HN 0.894 nan 8.230 nan 0.000 0.545 12 S N 3.588 119.330 115.700 0.070 0.000 2.589 12 S HA 0.229 4.703 4.470 0.006 0.000 0.265 12 S C 1.025 175.681 174.600 0.092 0.000 1.342 12 S CA -0.516 57.734 58.200 0.084 0.000 1.005 12 S CB 0.340 63.609 63.200 0.115 0.000 0.909 12 S HN 0.645 nan 8.310 nan 0.000 0.555 13 L N 0.234 121.513 121.223 0.093 0.000 2.127 13 L HA -0.110 4.234 4.340 0.006 0.000 0.211 13 L C 2.385 179.332 176.870 0.127 0.000 1.089 13 L CA 1.666 56.562 54.840 0.093 0.000 0.757 13 L CB -0.727 41.380 42.059 0.079 0.000 0.899 13 L HN 0.840 nan 8.230 nan 0.000 0.434 14 Y N 1.094 121.409 120.300 0.024 0.000 2.145 14 Y HA -0.281 4.274 4.550 0.008 0.000 0.286 14 Y C 2.694 178.606 175.900 0.020 0.000 1.145 14 Y CA 1.615 59.726 58.100 0.017 0.000 1.148 14 Y CB -0.316 38.150 38.460 0.009 0.000 0.981 14 Y HN 0.168 nan 8.280 nan 0.000 0.507 15 Q N -0.195 119.580 119.800 -0.041 0.000 2.084 15 Q HA -0.191 4.152 4.340 0.006 0.000 0.202 15 Q C 2.289 178.258 176.000 -0.051 0.000 0.978 15 Q CA 1.936 57.674 55.803 -0.107 0.000 0.844 15 Q CB -0.272 28.477 28.738 0.019 0.000 0.898 15 Q HN 0.510 nan 8.270 nan 0.000 0.426 16 L N 0.482 121.737 121.223 0.052 0.000 2.201 16 L HA -0.167 4.177 4.340 0.006 0.000 0.212 16 L C 2.029 178.960 176.870 0.102 0.000 1.105 16 L CA 0.827 55.762 54.840 0.159 0.000 0.775 16 L CB -0.314 41.812 42.059 0.112 0.000 0.913 16 L HN 0.260 nan 8.230 nan 0.000 0.440 17 E N 0.269 120.456 120.200 -0.021 0.000 2.219 17 E HA -0.234 4.119 4.350 0.006 0.000 0.198 17 E C 1.632 178.162 176.600 -0.116 0.000 0.998 17 E CA 0.965 57.331 56.400 -0.058 0.000 0.818 17 E CB -0.073 29.568 29.700 -0.099 0.000 0.741 17 E HN 0.508 nan 8.360 nan 0.000 0.477 18 N N -0.165 118.397 118.700 -0.229 0.000 2.364 18 N HA -0.146 4.598 4.740 0.006 0.000 0.183 18 N C 0.851 176.131 175.510 -0.383 0.000 1.022 18 N CA 1.001 53.834 53.050 -0.361 0.000 0.883 18 N CB -0.130 38.046 38.487 -0.519 0.000 0.965 18 N HN 0.335 nan 8.380 nan 0.000 0.438 19 Y N -0.053 120.212 120.300 -0.060 0.000 2.466 19 Y HA 0.213 4.761 4.550 -0.003 0.000 0.272 19 Y C 1.017 176.899 175.900 -0.030 0.000 1.169 19 Y CA -0.750 57.327 58.100 -0.039 0.000 1.285 19 Y CB -0.167 38.273 38.460 -0.033 0.000 1.078 19 Y HN -0.095 nan 8.280 nan 0.000 0.523 20 C N 1.623 120.965 119.300 0.070 0.000 2.656 20 C HA 0.108 4.571 4.460 0.006 0.000 0.391 20 C C 0.936 175.939 174.990 0.021 0.000 1.300 20 C CA -1.097 57.947 59.018 0.043 0.000 2.302 20 C CB -0.130 27.623 27.740 0.022 0.000 2.655 20 C HN 0.390 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.712 118.700 0.021 0.000 1.763 21 N HA 0.000 4.743 4.740 0.006 0.000 0.220 21 N CA 0.000 53.057 53.050 0.011 0.000 0.885 21 N CB 0.000 38.494 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667