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 1rvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTIAALLSPY S 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.001 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 T N 3.969 118.636 114.554 0.190 0.000 2.807 2 T HA 0.432 4.831 4.350 0.082 0.000 0.279 2 T C -1.134 173.628 174.700 0.104 0.000 0.993 2 T CA -0.207 61.955 62.100 0.104 0.000 0.970 2 T CB 0.588 69.488 68.868 0.053 0.000 0.950 2 T HN -0.071 8.321 8.240 0.254 0.000 0.441 3 I N 4.050 124.659 120.570 0.066 0.000 2.656 3 I HA 0.129 4.327 4.170 0.047 0.000 0.292 3 I C -1.071 175.063 176.117 0.028 0.000 1.144 3 I CA 0.105 61.431 61.300 0.044 0.000 1.038 3 I CB 2.347 40.366 38.000 0.032 0.000 1.244 3 I HN 0.203 8.447 8.210 0.056 0.000 0.420 4 A N 6.528 129.361 122.820 0.021 0.000 2.330 4 A HA 0.352 4.680 4.320 0.014 0.000 0.327 4 A C -1.204 176.386 177.584 0.009 0.000 1.155 4 A CA -0.446 51.599 52.037 0.015 0.000 0.803 4 A CB 1.012 20.020 19.000 0.014 0.000 1.208 4 A HN 0.245 8.409 8.150 0.023 0.000 0.477 5 A N 2.610 125.433 122.820 0.006 0.000 2.398 5 A HA 0.310 4.632 4.320 0.003 0.000 0.301 5 A C -1.384 176.200 177.584 -0.001 0.000 1.041 5 A CA -0.033 52.005 52.037 0.002 0.000 0.711 5 A CB 1.185 20.186 19.000 0.000 0.000 1.240 5 A HN 0.102 8.255 8.150 0.006 0.000 0.420 6 L N 2.278 123.501 121.223 -0.001 0.000 2.376 6 L HA 0.360 4.695 4.340 -0.009 0.000 0.275 6 L C -0.981 175.884 176.870 -0.009 0.000 0.987 6 L CA 0.370 55.207 54.840 -0.005 0.000 0.828 6 L CB 0.995 43.055 42.059 0.002 0.000 1.249 6 L HN 0.170 8.401 8.230 0.002 0.000 0.409 7 L N 4.464 125.673 121.223 -0.023 0.000 2.404 7 L HA 0.352 4.678 4.340 -0.022 0.000 0.272 7 L C -0.344 176.482 176.870 -0.073 0.000 0.980 7 L CA 0.030 54.849 54.840 -0.034 0.000 0.836 7 L CB 0.977 43.018 42.059 -0.030 0.000 1.238 7 L HN 0.263 8.478 8.230 -0.026 0.000 0.408 8 S N 4.284 119.920 115.700 -0.105 0.000 2.669 8 S HA 0.332 4.667 4.470 -0.226 0.000 0.315 8 S C -2.261 172.106 174.600 -0.389 0.000 1.106 8 S CA -2.508 55.545 58.200 -0.246 0.000 1.107 8 S CB 0.910 63.962 63.200 -0.246 0.000 0.990 8 S HN 0.106 8.378 8.310 -0.063 0.000 0.471 9 P HA 0.149 4.484 4.420 -0.140 0.000 0.275 9 P C -1.755 175.286 177.300 -0.432 0.000 1.227 9 P CA -0.081 62.862 63.100 -0.261 0.000 0.781 9 P CB 0.582 32.197 31.700 -0.142 0.000 0.906 10 Y N 1.103 121.403 120.300 0.000 0.000 2.545 10 Y HA 0.183 4.733 4.550 0.000 0.000 0.348 10 Y C -0.101 175.799 175.900 0.000 0.000 1.002 10 Y CA -0.386 57.714 58.100 0.000 0.000 1.039 10 Y CB 1.494 39.955 38.460 0.000 0.000 1.271 10 Y HN -0.495 7.819 8.280 0.056 0.000 0.467 11 S N 0.000 115.815 115.700 0.192 0.000 0.000 11 S HA 0.000 4.519 4.470 0.082 0.000 0.000 11 S CA 0.000 58.259 58.200 0.099 0.000 0.000 11 S CB 0.000 63.239 63.200 0.066 0.000 0.000 11 S HN 0.000 8.457 8.310 0.245 0.000 0.000