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 3c03_1_B DATA FIRST_RESID 245 DATA SEQUENCE QSGSLANNIK KSTVIVK 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 245 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 245 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 245 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 245 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 246 S N 0.286 115.986 115.700 -0.000 0.000 2.402 246 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 246 S C 1.764 176.364 174.600 -0.000 0.000 1.021 246 S CA 1.516 59.716 58.200 -0.000 0.000 0.974 246 S CB -0.164 63.036 63.200 -0.000 0.000 0.800 246 S HN 0.685 8.995 8.310 -0.000 0.000 0.484 247 G N 2.113 110.913 108.800 -0.000 0.000 2.446 247 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 247 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 247 G C 1.708 176.608 174.900 -0.000 0.000 1.168 247 G CA 1.492 46.592 45.100 -0.000 0.000 0.771 247 G HN 0.671 8.961 8.290 -0.000 0.000 0.551 248 S N 0.488 116.188 115.700 -0.000 0.000 2.368 248 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 248 S C 2.301 176.901 174.600 -0.000 0.000 1.029 248 S CA 1.272 59.472 58.200 -0.000 0.000 0.988 248 S CB -0.496 62.704 63.200 -0.000 0.000 0.838 248 S HN 0.164 8.474 8.310 -0.000 0.000 0.462 249 L N 2.666 123.889 121.223 -0.000 0.000 2.089 249 L HA -0.042 4.298 4.340 -0.000 0.000 0.213 249 L C 2.726 179.596 176.870 -0.000 0.000 1.079 249 L CA 1.585 56.425 54.840 -0.000 0.000 0.758 249 L CB -1.533 40.526 42.059 -0.000 0.000 0.891 249 L HN 0.425 8.655 8.230 -0.000 0.000 0.433 250 A N -0.563 122.257 122.820 -0.000 0.000 1.997 250 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 250 A C 2.075 179.659 177.584 -0.000 0.000 1.172 250 A CA 2.186 54.223 52.037 -0.000 0.000 0.645 250 A CB -0.822 18.178 19.000 -0.000 0.000 0.813 250 A HN 0.731 8.881 8.150 -0.000 0.000 0.454 251 N N 0.011 118.711 118.700 -0.000 0.000 2.216 251 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 251 N C 1.298 176.808 175.510 -0.000 0.000 1.017 251 N CA 1.251 54.301 53.050 -0.000 0.000 0.861 251 N CB -0.384 38.103 38.487 -0.000 0.000 0.986 251 N HN 0.606 8.986 8.380 -0.000 0.000 0.428 252 N N 1.750 120.450 118.700 -0.000 0.000 2.080 252 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 252 N C 2.045 177.555 175.510 -0.000 0.000 1.036 252 N CA 0.689 53.739 53.050 -0.000 0.000 0.846 252 N CB -0.198 38.289 38.487 -0.000 0.000 1.015 252 N HN 0.184 8.564 8.380 -0.000 0.000 0.423 253 I N 2.265 122.835 120.570 -0.000 0.000 2.208 253 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 253 I C 2.582 178.699 176.117 -0.000 0.000 1.097 253 I CA 1.328 62.628 61.300 -0.000 0.000 1.363 253 I CB -0.221 37.779 38.000 -0.000 0.000 1.051 253 I HN 0.272 8.482 8.210 -0.000 0.000 0.413 254 K N 2.041 122.441 120.400 -0.000 0.000 2.211 254 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 254 K C 1.715 178.315 176.600 -0.000 0.000 1.050 254 K CA 1.403 57.690 56.287 -0.000 0.000 0.945 254 K CB -0.270 32.230 32.500 -0.000 0.000 0.732 254 K HN 0.417 8.667 8.250 -0.000 0.000 0.451 255 K N 0.669 121.069 120.400 -0.000 0.000 2.404 255 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 255 K C -0.178 176.422 176.600 -0.000 0.000 1.023 255 K CA -0.211 56.076 56.287 -0.000 0.000 1.094 255 K CB 0.344 32.844 32.500 -0.000 0.000 0.841 255 K HN -0.110 8.140 8.250 -0.000 0.000 0.523 256 S N 1.857 117.557 115.700 -0.000 0.000 2.558 256 S HA -0.019 4.451 4.470 -0.000 0.000 0.288 256 S C 0.816 175.416 174.600 -0.000 0.000 1.318 256 S CA -0.115 58.085 58.200 -0.000 0.000 1.056 256 S CB 1.212 64.412 63.200 -0.000 0.000 0.853 256 S HN 0.281 8.591 8.310 -0.000 0.000 0.505 257 T N 1.587 116.141 114.554 -0.000 0.000 2.894 257 T HA 0.125 4.475 4.350 -0.000 0.000 0.258 257 T C 0.540 175.240 174.700 -0.000 0.000 1.043 257 T CA 0.565 62.665 62.100 -0.000 0.000 1.141 257 T CB 0.114 68.982 68.868 -0.000 0.000 0.873 257 T HN 0.442 8.682 8.240 -0.000 0.000 0.449 258 V N 0.304 120.218 119.914 -0.000 0.000 3.147 258 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 258 V C -2.041 174.053 176.094 -0.000 0.000 1.302 258 V CA -1.248 61.052 62.300 -0.000 0.000 1.015 258 V CB 2.272 34.095 31.823 -0.000 0.000 1.086 258 V HN 0.240 8.430 8.190 -0.000 0.000 0.437 259 I N 5.094 125.664 120.570 -0.000 0.000 2.362 259 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 259 I C -0.445 175.672 176.117 -0.000 0.000 0.994 259 I CA -0.865 60.435 61.300 -0.000 0.000 1.158 259 I CB 1.807 39.807 38.000 -0.000 0.000 1.315 259 I HN 0.395 8.605 8.210 -0.000 0.000 0.451 260 V N 8.140 128.054 119.914 -0.000 0.000 2.427 260 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 260 V C -0.214 175.880 176.094 -0.000 0.000 1.034 260 V CA -0.113 62.187 62.300 -0.000 0.000 0.893 260 V CB 1.443 33.266 31.823 -0.000 0.000 0.982 260 V HN 0.896 9.086 8.190 -0.000 0.000 0.452 261 K N 0.000 120.400 120.400 -0.000 0.000 0.000 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 261 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 261 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 261 K HN 0.000 8.250 8.250 -0.000 0.000 0.000