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 2g48_1_D DATA FIRST_RESID 1 DATA SEQUENCE KCNTXXXXXX RLANFLVHSS NNF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 C N 1.779 121.081 119.300 0.003 0.000 2.585 2 C HA 0.195 4.655 4.460 0.000 0.000 0.406 2 C C 1.677 176.669 174.990 0.004 0.000 1.312 2 C CA -0.074 58.945 59.018 0.003 0.000 1.924 2 C CB -0.506 27.236 27.740 0.003 0.000 2.578 2 C HN 0.935 nan 8.230 nan 0.000 0.580 3 N N 2.697 121.399 118.700 0.004 0.000 2.272 3 N HA -0.101 4.639 4.740 0.000 0.000 0.185 3 N C 1.150 176.664 175.510 0.006 0.000 1.014 3 N CA 1.336 54.389 53.050 0.005 0.000 0.870 3 N CB -0.346 38.145 38.487 0.006 0.000 0.975 3 N HN 0.871 nan 8.380 nan 0.000 0.433 12 L N 2.114 123.370 121.223 0.055 0.000 2.264 12 L HA 0.889 5.229 4.340 0.000 0.000 0.289 12 L C 0.689 177.591 176.870 0.052 0.000 1.044 12 L CA -0.854 54.029 54.840 0.071 0.000 0.807 12 L CB 1.685 43.777 42.059 0.054 0.000 1.192 12 L HN 1.049 nan 8.230 nan 0.000 0.425 13 A N 3.549 126.413 122.820 0.072 0.000 2.485 13 A HA 0.678 4.998 4.320 0.000 0.000 0.292 13 A C -0.995 176.588 177.584 -0.003 0.000 1.147 13 A CA -0.855 51.159 52.037 -0.039 0.000 0.750 13 A CB 1.430 20.312 19.000 -0.196 0.000 1.331 13 A HN 0.657 nan 8.150 nan 0.000 0.419 14 N N 0.578 119.229 118.700 -0.082 0.000 2.422 14 N HA 0.491 5.231 4.740 0.000 0.000 0.266 14 N C -1.549 173.900 175.510 -0.102 0.000 1.007 14 N CA 0.273 53.321 53.050 -0.003 0.000 0.941 14 N CB 0.817 39.302 38.487 -0.005 0.000 1.115 14 N HN 0.452 nan 8.380 nan 0.000 0.492 15 F N 1.231 121.198 119.950 0.029 0.000 2.399 15 F HA 0.270 4.797 4.527 0.000 0.000 0.328 15 F C 1.763 177.583 175.800 0.032 0.000 1.084 15 F CA -0.728 57.287 58.000 0.026 0.000 1.053 15 F CB 1.382 40.395 39.000 0.023 0.000 1.209 15 F HN 0.243 nan 8.300 nan 0.000 0.502 16 L N 1.071 122.412 121.223 0.196 0.000 2.023 16 L HA 0.062 4.402 4.340 0.000 0.000 0.205 16 L C -0.024 176.931 176.870 0.141 0.000 1.073 16 L CA 1.335 56.248 54.840 0.122 0.000 0.745 16 L CB 0.167 42.280 42.059 0.090 0.000 0.900 16 L HN 0.246 nan 8.230 nan 0.000 0.435 17 V N -0.834 119.184 119.914 0.173 0.000 2.628 17 V HA 0.209 4.329 4.120 0.000 0.000 0.306 17 V C -0.700 175.478 176.094 0.139 0.000 1.045 17 V CA -0.814 61.568 62.300 0.137 0.000 0.905 17 V CB 1.497 33.374 31.823 0.090 0.000 0.997 17 V HN 0.221 nan 8.190 nan 0.000 0.436 18 H N 1.982 121.062 119.070 0.016 0.000 2.580 18 H HA 0.470 5.026 4.556 0.000 0.000 0.322 18 H C 0.484 175.777 175.328 -0.058 0.000 1.082 18 H CA 0.560 56.591 56.048 -0.028 0.000 1.383 18 H CB 1.223 30.978 29.762 -0.012 0.000 1.450 18 H HN 0.732 nan 8.280 nan 0.000 0.505 19 S N 1.786 117.251 115.700 -0.392 0.000 2.546 19 S HA 0.349 4.819 4.470 0.000 0.000 0.265 19 S C -0.410 174.058 174.600 -0.221 0.000 1.190 19 S CA -0.594 57.443 58.200 -0.271 0.000 1.014 19 S CB 0.446 63.458 63.200 -0.315 0.000 1.087 19 S HN 0.763 nan 8.310 nan 0.000 0.525 20 S N 1.110 116.718 115.700 -0.153 0.000 2.593 20 S HA 0.590 5.060 4.470 0.000 0.000 0.297 20 S C 0.211 174.741 174.600 -0.117 0.000 1.112 20 S CA -0.756 57.388 58.200 -0.094 0.000 1.043 20 S CB 1.119 64.289 63.200 -0.050 0.000 1.054 20 S HN 0.691 nan 8.310 nan 0.000 0.516 21 N N 0.041 118.700 118.700 -0.069 0.000 2.316 21 N HA -0.045 4.695 4.740 0.000 0.000 0.330 21 N C -0.506 174.998 175.510 -0.009 0.000 0.973 21 N CA 0.232 53.244 53.050 -0.064 0.000 0.895 21 N CB -0.120 38.281 38.487 -0.144 0.000 2.211 21 N HN 0.663 nan 8.380 nan 0.000 0.955 22 N N -0.942 117.754 118.700 -0.007 0.000 2.809 22 N HA -0.245 4.495 4.740 0.000 0.000 0.244 22 N C 0.204 175.728 175.510 0.024 0.000 1.018 22 N CA 2.128 55.182 53.050 0.006 0.000 0.917 22 N CB -1.849 36.639 38.487 0.002 0.000 1.130 22 N HN 0.450 nan 8.380 nan 0.000 0.591 23 F N 0.000 119.984 119.950 0.056 0.000 2.286 23 F HA 0.000 4.527 4.527 0.000 0.000 0.279 23 F CA 0.000 58.050 58.000 0.084 0.000 1.383 23 F CB 0.000 39.031 39.000 0.052 0.000 1.145 23 F HN 0.000 nan 8.300 nan 0.000 0.574