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 1k64_10_A DATA FIRST_RESID 1 DATA SEQUENCE RDXccYHPTc NMSNPQIc 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 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 1 R C 0.000 176.343 176.300 0.071 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.111 30.300 -0.314 0.000 0.687 5 c N 3.063 121.408 118.600 -0.424 0.000 2.419 5 c HA -0.182 4.198 4.570 -0.316 0.000 0.283 5 c C 0.145 173.862 174.090 -0.620 0.000 1.373 5 c CA 1.972 57.976 56.329 -0.542 0.000 1.781 5 c CB -0.954 41.182 42.510 -0.623 0.000 1.886 5 c HN 0.202 8.078 8.230 -0.417 0.104 0.520 6 Y N -3.249 116.880 120.300 -0.285 0.000 2.471 6 Y HA -0.020 4.439 4.550 -0.151 0.000 0.286 6 Y C -0.006 175.737 175.900 -0.262 0.000 1.188 6 Y CA -0.973 56.934 58.100 -0.322 0.000 1.286 6 Y CB -0.900 37.301 38.460 -0.432 0.000 1.072 6 Y HN -0.267 7.500 8.280 -0.797 0.034 0.517 7 H N -1.187 117.915 119.070 0.053 0.000 2.607 7 H HA 0.396 4.983 4.556 0.053 0.000 0.248 7 H C -2.139 173.192 175.328 0.005 0.000 1.355 7 H CA -3.559 52.513 56.048 0.041 0.000 1.524 7 H CB -0.613 29.177 29.762 0.047 0.000 1.563 7 H HN -0.041 7.946 8.280 -0.157 0.199 0.509 8 P HA -0.401 4.024 4.420 0.009 0.000 0.216 8 P C 1.450 178.768 177.300 0.030 0.000 1.062 8 P CA 3.561 66.685 63.100 0.039 0.000 0.995 8 P CB 0.016 31.738 31.700 0.037 0.000 0.762 9 T N 0.084 114.661 114.554 0.038 0.000 2.653 9 T HA -0.443 3.917 4.350 0.016 0.000 0.267 9 T C 1.920 176.635 174.700 0.025 0.000 1.037 9 T CA 5.076 67.192 62.100 0.027 0.000 1.159 9 T CB -0.924 67.960 68.868 0.027 0.000 0.859 9 T HN -0.037 8.229 8.240 0.044 0.000 0.449 10 c N 0.296 118.924 118.600 0.046 0.000 2.401 10 c HA -0.268 4.324 4.570 0.037 0.000 0.276 10 c C 1.327 175.420 174.090 0.006 0.000 1.233 10 c CA 2.536 58.891 56.329 0.043 0.000 1.753 10 c CB -1.649 40.922 42.510 0.102 0.000 2.029 10 c HN 0.248 8.484 8.230 0.074 0.039 0.478 11 N N -1.382 117.308 118.700 -0.016 0.000 2.405 11 N HA -0.026 4.785 4.740 -0.044 -0.098 0.175 11 N C 2.350 177.841 175.510 -0.030 0.000 1.051 11 N CA 1.834 54.858 53.050 -0.043 0.000 0.899 11 N CB -0.136 38.297 38.487 -0.089 0.000 1.000 11 N HN -0.036 8.230 8.380 -0.007 0.110 0.451 12 M N 0.894 120.484 119.600 -0.016 0.000 2.149 12 M HA -0.325 4.146 4.480 -0.015 0.000 0.261 12 M C 1.573 177.868 176.300 -0.009 0.000 1.064 12 M CA 3.624 58.918 55.300 -0.011 0.000 1.102 12 M CB -0.179 32.419 32.600 -0.004 0.000 1.369 12 M HN 0.580 8.681 8.290 -0.009 0.183 0.408 13 S N -2.128 113.569 115.700 -0.005 0.000 2.561 13 S HA -0.059 4.409 4.470 -0.003 0.000 0.225 13 S C -0.502 174.093 174.600 -0.008 0.000 0.977 13 S CA 1.933 60.131 58.200 -0.004 0.000 0.926 13 S CB 0.317 63.518 63.200 0.003 0.000 0.769 13 S HN -0.056 8.144 8.310 -0.002 0.108 0.533 14 N N -0.970 117.720 118.700 -0.016 0.000 2.732 14 N HA 0.420 5.238 4.740 -0.017 -0.088 0.235 14 N C -2.149 173.341 175.510 -0.033 0.000 1.466 14 N CA -1.188 51.849 53.050 -0.022 0.000 0.751 14 N CB 0.963 39.436 38.487 -0.024 0.000 1.317 14 N HN -0.307 7.850 8.380 -0.019 0.212 0.525 15 P HA -0.242 4.218 4.420 -0.038 -0.063 0.216 15 P C 1.002 178.279 177.300 -0.037 0.000 1.154 15 P CA 2.490 65.571 63.100 -0.032 0.000 0.865 15 P CB 0.279 31.965 31.700 -0.023 0.000 0.789 16 Q N -3.316 116.466 119.800 -0.030 0.000 2.248 16 Q HA -0.230 4.094 4.340 -0.026 0.000 0.208 16 Q C 1.180 177.158 176.000 -0.037 0.000 0.984 16 Q CA 2.653 58.439 55.803 -0.029 0.000 0.875 16 Q CB -1.509 27.216 28.738 -0.021 0.000 0.910 16 Q HN 0.654 8.891 8.270 -0.025 0.018 0.433 17 I N -8.713 111.827 120.570 -0.051 0.000 3.030 17 I HA 0.153 4.291 4.170 -0.053 0.000 0.270 17 I C 0.294 176.356 176.117 -0.092 0.000 1.211 17 I CA 0.047 61.306 61.300 -0.068 0.000 1.479 17 I CB 0.673 38.625 38.000 -0.080 0.000 1.105 17 I HN -0.664 7.478 8.210 -0.051 0.037 0.447 18 c N 0.000 118.545 118.600 -0.092 0.000 0.000 18 c HA 0.000 4.482 4.570 -0.147 0.000 0.000 18 c CA 0.000 56.260 56.329 -0.116 0.000 0.000 18 c CB 0.000 42.425 42.510 -0.141 0.000 0.000 18 c HN 0.000 8.014 8.230 -0.074 0.172 0.000