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 2xvc_1_B DATA FIRST_RESID 253 DATA SEQUENCE IPLPIPVKVI NTL 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 253 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 253 I C 0.000 176.117 176.117 -0.000 0.000 1.063 253 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 253 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 254 P HA 0.324 4.744 4.420 -0.000 0.000 0.272 254 P C -0.993 176.307 177.300 -0.000 0.000 1.230 254 P CA -0.501 62.599 63.100 -0.000 0.000 0.788 254 P CB 0.591 32.291 31.700 -0.000 0.000 0.949 255 L N 3.937 125.160 121.223 -0.000 0.000 2.315 255 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 255 L C -2.109 174.761 176.870 -0.000 0.000 1.089 255 L CA -1.733 53.107 54.840 -0.000 0.000 0.833 255 L CB -0.384 41.675 42.059 -0.000 0.000 1.170 255 L HN 0.315 8.545 8.230 -0.000 0.000 0.442 256 P HA 0.213 4.633 4.420 -0.000 0.000 0.271 256 P C -0.601 176.699 177.300 -0.000 0.000 1.220 256 P CA 0.047 63.147 63.100 -0.000 0.000 0.768 256 P CB 0.333 32.033 31.700 -0.000 0.000 0.848 257 I N 5.836 126.406 120.570 -0.000 0.000 2.452 257 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 257 I C -1.429 174.688 176.117 -0.000 0.000 1.079 257 I CA -1.749 59.551 61.300 -0.000 0.000 1.387 257 I CB 0.242 38.242 38.000 -0.000 0.000 1.404 257 I HN 0.269 8.479 8.210 -0.000 0.000 0.522 258 P HA 0.200 4.620 4.420 -0.000 0.000 0.271 258 P C -0.964 176.336 177.300 -0.000 0.000 1.216 258 P CA -0.108 62.992 63.100 -0.000 0.000 0.771 258 P CB 1.118 32.818 31.700 -0.000 0.000 0.864 259 V N 3.266 123.180 119.914 -0.000 0.000 2.524 259 V HA 0.282 4.402 4.120 -0.000 0.000 0.297 259 V C 0.238 176.332 176.094 -0.000 0.000 1.035 259 V CA -0.806 61.494 62.300 -0.000 0.000 0.867 259 V CB 1.821 33.644 31.823 -0.000 0.000 1.004 259 V HN 0.520 8.710 8.190 -0.000 0.000 0.426 260 K N 3.808 124.208 120.400 -0.000 0.000 2.276 260 K HA 0.609 4.929 4.320 -0.000 0.000 0.285 260 K C -1.106 175.494 176.600 -0.000 0.000 1.062 260 K CA -0.259 56.028 56.287 -0.000 0.000 0.918 260 K CB 1.226 33.726 32.500 -0.000 0.000 1.055 260 K HN 0.533 8.783 8.250 -0.000 0.000 0.477 261 V N 7.129 127.043 119.914 -0.000 0.000 2.448 261 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 261 V C 0.128 176.222 176.094 -0.000 0.000 1.025 261 V CA -0.824 61.476 62.300 -0.000 0.000 0.859 261 V CB 0.993 32.816 31.823 -0.000 0.000 0.988 261 V HN 0.745 8.935 8.190 -0.000 0.000 0.431 262 I N 1.150 121.720 120.570 -0.000 0.000 3.067 262 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 262 I C 0.084 176.201 176.117 -0.000 0.000 1.073 262 I CA -0.929 60.371 61.300 -0.000 0.000 1.016 262 I CB 1.985 39.985 38.000 -0.000 0.000 1.227 262 I HN 0.532 8.742 8.210 -0.000 0.000 0.456 263 N N 1.604 120.304 118.700 -0.000 0.000 2.714 263 N HA -0.181 4.559 4.740 -0.000 0.000 0.253 263 N C 0.826 176.336 175.510 -0.000 0.000 1.024 263 N CA 1.231 54.281 53.050 -0.000 0.000 0.726 263 N CB -1.377 37.110 38.487 -0.000 0.000 0.908 263 N HN 1.022 9.402 8.380 -0.000 0.000 0.542 264 T N -3.329 111.225 114.554 -0.000 0.000 3.067 264 T HA 0.220 4.570 4.350 -0.000 0.000 0.257 264 T C 1.036 175.736 174.700 -0.000 0.000 1.105 264 T CA 0.247 62.347 62.100 -0.000 0.000 1.104 264 T CB 0.538 69.406 68.868 -0.000 0.000 0.925 264 T HN 0.315 8.555 8.240 -0.000 0.000 0.498 265 L N 0.000 121.223 121.223 -0.000 0.000 0.000 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 265 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 265 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 265 L HN 0.000 8.230 8.230 -0.000 0.000 0.000