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 2uz6_1_T DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 c N -0.348 118.252 118.600 -0.000 0.000 2.453 2 c HA -0.008 4.562 4.570 -0.000 0.000 0.277 2 c C 2.867 176.957 174.090 -0.000 0.000 1.262 2 c CA 2.011 58.340 56.329 -0.000 0.000 1.718 2 c CB -1.354 41.156 42.510 -0.000 0.000 2.031 2 c HN 0.642 8.871 8.230 -0.000 0.000 0.480 3 c N 1.883 120.483 118.600 -0.000 0.000 2.511 3 c HA 0.082 4.652 4.570 -0.000 0.000 0.277 3 c C 2.443 176.533 174.090 -0.000 0.000 1.451 3 c CA 1.047 57.376 56.329 -0.000 0.000 1.735 3 c CB -2.112 40.398 42.510 -0.000 0.000 1.704 3 c HN 0.871 9.101 8.230 -0.000 0.000 0.571 4 S N 0.568 116.268 115.700 -0.000 0.000 2.554 4 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 4 S C 0.313 174.913 174.600 -0.000 0.000 0.980 4 S CA -0.565 57.635 58.200 -0.000 0.000 0.939 4 S CB -0.146 63.054 63.200 -0.000 0.000 0.832 4 S HN 0.837 9.147 8.310 -0.000 0.000 0.486 5 R N -0.279 120.221 120.500 -0.000 0.000 2.532 5 R HA 0.559 4.899 4.340 -0.000 0.000 0.297 5 R C -2.983 173.317 176.300 -0.000 0.000 0.984 5 R CA -1.842 54.258 56.100 -0.000 0.000 0.884 5 R CB 0.873 31.173 30.300 -0.000 0.000 1.182 5 R HN -0.146 8.124 8.270 -0.000 0.000 0.442 6 P HA -0.175 4.245 4.420 -0.000 0.000 0.217 6 P C -1.415 175.885 177.300 -0.000 0.000 1.162 6 P CA 1.601 64.701 63.100 -0.000 0.000 0.901 6 P CB -0.664 31.036 31.700 -0.000 0.000 0.793 7 P HA -0.093 4.327 4.420 -0.000 0.000 0.220 7 P C 1.688 178.988 177.300 -0.000 0.000 1.148 7 P CA 1.050 64.150 63.100 -0.000 0.000 0.803 7 P CB -0.528 31.172 31.700 -0.000 0.000 0.782 8 c N 0.246 118.846 118.600 -0.000 0.000 2.518 8 c HA -0.012 4.558 4.570 -0.000 0.000 0.279 8 c C 2.834 176.924 174.090 -0.000 0.000 1.279 8 c CA 0.123 56.452 56.329 -0.000 0.000 1.703 8 c CB -1.503 41.007 42.510 -0.000 0.000 2.072 8 c HN 0.130 8.360 8.230 -0.000 0.000 0.487 9 I N 0.535 121.105 120.570 -0.000 0.000 2.454 9 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 9 I C 2.277 178.394 176.117 -0.000 0.000 1.156 9 I CA 1.211 62.511 61.300 -0.000 0.000 1.433 9 I CB -0.990 37.010 38.000 -0.000 0.000 1.082 9 I HN 0.295 8.505 8.210 -0.000 0.000 0.432 10 L N 1.512 122.735 121.223 -0.000 0.000 2.313 10 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 10 L C 1.920 178.790 176.870 -0.000 0.000 1.119 10 L CA 1.587 56.427 54.840 -0.000 0.000 0.809 10 L CB -0.794 41.265 42.059 -0.000 0.000 0.933 10 L HN 0.172 8.402 8.230 -0.000 0.000 0.449 11 N N -0.462 118.238 118.700 -0.000 0.000 2.415 11 N HA 0.087 4.827 4.740 -0.000 0.000 0.174 11 N C -0.154 175.356 175.510 -0.000 0.000 1.048 11 N CA 0.365 53.415 53.050 -0.000 0.000 0.895 11 N CB 0.211 38.698 38.487 -0.000 0.000 1.036 11 N HN 0.360 8.740 8.380 -0.000 0.000 0.449 12 N N 1.341 120.041 118.700 -0.000 0.000 2.844 12 N HA 0.192 4.932 4.740 -0.000 0.000 0.268 12 N C -2.002 173.508 175.510 -0.000 0.000 1.574 12 N CA -0.966 52.084 53.050 -0.000 0.000 0.838 12 N CB 2.117 40.604 38.487 -0.000 0.000 1.177 12 N HN 0.151 8.531 8.380 -0.000 0.000 0.495 13 P HA -0.110 4.310 4.420 -0.000 0.000 0.213 13 P C 0.848 178.148 177.300 -0.000 0.000 1.170 13 P CA 1.328 64.428 63.100 -0.000 0.000 0.889 13 P CB 0.219 31.919 31.700 -0.000 0.000 0.782 14 D N 0.459 120.859 120.400 -0.000 0.000 2.271 14 D HA -0.164 4.476 4.640 -0.000 0.000 0.207 14 D C 1.396 177.696 176.300 -0.000 0.000 0.983 14 D CA 0.934 54.934 54.000 -0.000 0.000 0.878 14 D CB -1.249 39.551 40.800 -0.000 0.000 0.920 14 D HN 0.284 8.654 8.370 -0.000 0.000 0.479 15 L N -0.177 121.046 121.223 -0.000 0.000 2.984 15 L HA 0.303 4.643 4.340 -0.000 0.000 0.246 15 L C -0.149 176.721 176.870 -0.000 0.000 1.268 15 L CA -0.539 54.301 54.840 -0.000 0.000 1.054 15 L CB 0.443 42.502 42.059 -0.000 0.000 1.393 15 L HN 0.031 8.261 8.230 -0.000 0.000 0.532 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568