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 1ds5_1_H DATA FIRST_RESID 188 DATA SEQUENCE YGFKIHPMAY QLQLQA 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 188 Y HA 0.000 nan 4.550 nan 0.000 0.201 188 Y C 0.000 175.790 175.900 -0.184 0.000 1.272 188 Y CA 0.000 58.029 58.100 -0.119 0.000 1.940 188 Y CB 0.000 38.375 38.460 -0.142 0.000 1.050 189 G N 1.691 110.385 108.800 -0.177 0.000 2.846 189 G HA2 -0.106 3.854 3.960 0.000 0.000 0.254 189 G HA3 -0.106 3.854 3.960 0.000 0.000 0.254 189 G C -0.805 173.967 174.900 -0.214 0.000 1.017 189 G CA -0.369 44.472 45.100 -0.432 0.000 1.188 189 G HN 0.793 nan 8.290 nan 0.000 0.518 190 F N 0.379 120.373 119.950 0.072 0.000 2.557 190 F HA 0.589 5.116 4.527 0.000 0.000 0.384 190 F C 0.627 176.581 175.800 0.257 0.000 1.057 190 F CA -1.248 56.764 58.000 0.020 0.000 1.169 190 F CB 0.309 39.186 39.000 -0.205 0.000 1.070 190 F HN 0.341 nan 8.300 nan 0.000 0.554 191 K N 5.175 125.941 120.400 0.610 0.000 2.378 191 K HA 0.595 4.915 4.320 0.000 0.000 0.252 191 K C -1.112 175.695 176.600 0.345 0.000 0.931 191 K CA -0.882 55.752 56.287 0.578 0.000 0.794 191 K CB 3.112 35.768 32.500 0.261 0.000 1.181 191 K HN 0.795 nan 8.250 nan 0.000 0.425 192 I N 4.452 124.911 120.570 -0.184 0.000 2.339 192 I HA 0.165 4.335 4.170 0.000 0.000 0.290 192 I C 0.493 176.542 176.117 -0.113 0.000 0.994 192 I CA 0.073 61.214 61.300 -0.266 0.000 1.191 192 I CB 0.200 37.873 38.000 -0.544 0.000 1.343 192 I HN 0.816 nan 8.210 nan 0.000 0.458 193 H N 5.567 124.607 119.070 -0.049 0.000 1.453 193 H HA -0.222 4.334 4.556 0.000 0.000 0.090 193 H C -1.691 173.621 175.328 -0.027 0.000 0.593 193 H CA 2.675 58.703 56.048 -0.033 0.000 1.901 193 H CB -2.329 27.403 29.762 -0.050 0.000 2.257 193 H HN 0.610 nan 8.280 nan 0.000 0.961 194 P HA 0.156 nan 4.420 nan 0.000 0.255 194 P C 0.610 177.928 177.300 0.029 0.000 1.136 194 P CA 0.530 63.661 63.100 0.051 0.000 0.951 194 P CB 0.601 32.324 31.700 0.038 0.000 1.160 195 M N 0.217 119.808 119.600 -0.016 0.000 2.228 195 M HA 0.624 5.104 4.480 0.000 0.000 0.326 195 M C 0.486 176.784 176.300 -0.004 0.000 1.122 195 M CA -0.678 54.612 55.300 -0.015 0.000 1.161 195 M CB -0.139 32.432 32.600 -0.048 0.000 1.437 195 M HN -0.193 nan 8.290 nan 0.000 0.465 196 A N 1.203 124.105 122.820 0.136 0.000 2.257 196 A HA 0.715 5.035 4.320 0.000 0.000 0.290 196 A C -1.189 176.608 177.584 0.355 0.000 1.201 196 A CA -0.393 51.892 52.037 0.412 0.000 0.863 196 A CB 0.360 19.642 19.000 0.471 0.000 1.256 196 A HN 0.736 nan 8.150 nan 0.000 0.506 197 Y N -1.003 119.290 120.300 -0.011 0.000 2.425 197 Y HA 0.565 5.115 4.550 0.000 0.000 0.344 197 Y C 0.329 176.101 175.900 -0.213 0.000 0.969 197 Y CA -1.549 56.461 58.100 -0.150 0.000 1.052 197 Y CB 0.541 38.850 38.460 -0.251 0.000 1.215 197 Y HN 0.834 nan 8.280 nan 0.000 0.451 198 Q N 2.084 121.930 119.800 0.077 0.000 2.700 198 Q HA 0.398 4.738 4.340 0.000 0.000 0.232 198 Q C -1.072 174.887 176.000 -0.068 0.000 1.110 198 Q CA 0.135 55.947 55.803 0.015 0.000 1.026 198 Q CB 0.480 29.229 28.738 0.019 0.000 1.311 198 Q HN 0.693 nan 8.270 nan 0.000 0.583 199 L N -0.145 121.044 121.223 -0.057 0.000 2.279 199 L HA 0.533 4.873 4.340 0.000 0.000 0.262 199 L C -0.058 176.784 176.870 -0.048 0.000 1.019 199 L CA -1.406 53.380 54.840 -0.089 0.000 0.823 199 L CB 1.382 43.403 42.059 -0.064 0.000 1.358 199 L HN 0.764 nan 8.230 nan 0.000 0.432 200 Q N 0.380 120.149 119.800 -0.052 0.000 2.177 200 Q HA 0.594 4.934 4.340 0.000 0.000 0.183 200 Q C -0.935 175.053 176.000 -0.020 0.000 1.040 200 Q CA -0.767 55.016 55.803 -0.032 0.000 1.089 200 Q CB 0.994 29.710 28.738 -0.037 0.000 1.130 200 Q HN 0.482 nan 8.270 nan 0.000 0.575 201 L N 1.092 122.307 121.223 -0.014 0.000 2.331 201 L HA 0.204 4.544 4.340 0.000 0.000 0.275 201 L C 0.198 177.062 176.870 -0.009 0.000 1.022 201 L CA -0.843 53.992 54.840 -0.008 0.000 0.812 201 L CB 1.851 43.907 42.059 -0.005 0.000 1.257 201 L HN 0.848 nan 8.230 nan 0.000 0.435 202 Q N 2.982 122.779 119.800 -0.006 0.000 3.170 202 Q HA 0.511 4.851 4.340 0.000 0.000 0.346 202 Q C -0.575 175.422 176.000 -0.004 0.000 1.333 202 Q CA -0.175 55.625 55.803 -0.005 0.000 0.958 202 Q CB 0.420 29.157 28.738 -0.002 0.000 1.600 202 Q HN 0.639 nan 8.270 nan 0.000 0.482 203 A N 0.000 122.817 122.820 -0.005 0.000 2.254 203 A HA 0.000 4.320 4.320 0.000 0.000 0.244 203 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 203 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486