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 1yuc_1_C DATA FIRST_RESID 15 DATA SEQUENCE ASRPAILYAL LSSS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.548 177.584 -0.059 0.000 1.274 15 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 15 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 16 S N 1.110 116.785 115.700 -0.042 0.000 3.048 16 S HA 0.118 4.588 4.470 -0.000 0.000 0.254 16 S C 0.683 175.263 174.600 -0.032 0.000 1.084 16 S CA 0.475 58.656 58.200 -0.031 0.000 1.195 16 S CB -1.179 62.009 63.200 -0.021 0.000 0.870 16 S HN 0.631 nan 8.310 nan 0.000 0.483 17 R N 1.152 121.621 120.500 -0.052 0.000 2.500 17 R HA 0.407 4.747 4.340 -0.000 0.000 0.277 17 R C -3.146 173.141 176.300 -0.021 0.000 1.026 17 R CA -1.690 54.384 56.100 -0.044 0.000 1.058 17 R CB -0.297 29.949 30.300 -0.090 0.000 1.078 17 R HN -0.116 nan 8.270 nan 0.000 0.509 18 P HA 0.048 nan 4.420 nan 0.000 0.264 18 P C -0.054 177.287 177.300 0.068 0.000 1.236 18 P CA 0.162 63.283 63.100 0.036 0.000 0.811 18 P CB 1.090 32.816 31.700 0.044 0.000 0.840 19 A N 4.287 127.138 122.820 0.051 0.000 1.883 19 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 19 A C 1.934 179.583 177.584 0.109 0.000 1.186 19 A CA 1.389 53.474 52.037 0.081 0.000 0.624 19 A CB -1.083 17.945 19.000 0.045 0.000 0.822 19 A HN 0.518 nan 8.150 nan 0.000 0.444 20 I N -0.968 119.643 120.570 0.068 0.000 2.226 20 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 20 I C 2.451 178.601 176.117 0.056 0.000 1.100 20 I CA 1.219 62.551 61.300 0.053 0.000 1.374 20 I CB -0.319 37.701 38.000 0.032 0.000 1.057 20 I HN 0.392 nan 8.210 nan 0.000 0.413 21 L N 0.293 121.555 121.223 0.066 0.000 2.012 21 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 21 L C 2.513 179.427 176.870 0.075 0.000 1.073 21 L CA 1.961 56.836 54.840 0.059 0.000 0.748 21 L CB -0.980 41.117 42.059 0.063 0.000 0.891 21 L HN 0.212 nan 8.230 nan 0.000 0.431 22 Y N 0.163 120.463 120.300 -0.000 0.000 2.165 22 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 22 Y C 2.387 178.287 175.900 -0.000 0.000 1.155 22 Y CA 1.844 59.944 58.100 -0.000 0.000 1.164 22 Y CB -0.613 37.847 38.460 -0.000 0.000 0.978 22 Y HN 0.278 nan 8.280 nan 0.000 0.513 23 A N 0.069 122.914 122.820 0.042 0.000 1.902 23 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 23 A C 2.310 179.842 177.584 -0.085 0.000 1.181 23 A CA 1.806 53.824 52.037 -0.031 0.000 0.623 23 A CB -1.087 17.936 19.000 0.038 0.000 0.818 23 A HN 0.547 nan 8.150 nan 0.000 0.443 24 L N -0.771 120.420 121.223 -0.054 0.000 2.056 24 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 24 L C 2.484 179.303 176.870 -0.086 0.000 1.078 24 L CA 1.057 55.866 54.840 -0.053 0.000 0.749 24 L CB -0.499 41.545 42.059 -0.025 0.000 0.901 24 L HN 0.363 nan 8.230 nan 0.000 0.433 25 L N -1.167 119.985 121.223 -0.118 0.000 2.217 25 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 25 L C 2.461 179.215 176.870 -0.193 0.000 1.107 25 L CA 0.653 55.413 54.840 -0.133 0.000 0.783 25 L CB -0.358 41.630 42.059 -0.120 0.000 0.919 25 L HN 0.165 nan 8.230 nan 0.000 0.442 26 S N -1.037 114.484 115.700 -0.299 0.000 2.522 26 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 26 S C 1.079 175.585 174.600 -0.157 0.000 0.986 26 S CA 0.189 58.209 58.200 -0.302 0.000 0.929 26 S CB -0.062 62.862 63.200 -0.461 0.000 0.769 26 S HN 0.351 nan 8.310 nan 0.000 0.529 27 S N 2.476 118.106 115.700 -0.117 0.000 2.548 27 S HA 0.344 4.814 4.470 -0.000 0.000 0.277 27 S C 0.525 175.090 174.600 -0.057 0.000 1.315 27 S CA -0.773 57.384 58.200 -0.071 0.000 1.050 27 S CB 0.473 63.641 63.200 -0.054 0.000 0.918 27 S HN 0.465 nan 8.310 nan 0.000 0.497 28 S N 0.000 115.674 115.700 -0.043 0.000 2.498 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 28 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 28 S HN 0.000 nan 8.310 nan 0.000 0.517