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 1t0m_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SSIEFARL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 S N 4.801 120.484 115.700 -0.029 0.000 2.579 2 S HA 0.548 5.018 4.470 0.000 0.000 0.275 2 S C 0.570 175.069 174.600 -0.168 0.000 1.345 2 S CA -0.631 57.532 58.200 -0.062 0.000 1.031 2 S CB 0.496 63.707 63.200 0.018 0.000 0.892 2 S HN 0.814 nan 8.310 nan 0.000 0.529 3 I N 0.729 121.103 120.570 -0.326 0.000 2.945 3 I HA 0.187 4.358 4.170 0.000 0.000 0.292 3 I C 0.631 176.405 176.117 -0.573 0.000 1.093 3 I CA -0.398 60.652 61.300 -0.417 0.000 1.336 3 I CB 0.743 38.465 38.000 -0.464 0.000 1.435 3 I HN 0.850 nan 8.210 nan 0.000 0.593 4 E N 4.670 124.644 120.200 -0.377 0.000 2.089 4 E HA 0.203 4.553 4.350 0.000 0.000 0.284 4 E C -1.308 175.123 176.600 -0.282 0.000 1.023 4 E CA -0.622 55.630 56.400 -0.248 0.000 0.819 4 E CB 0.525 30.159 29.700 -0.109 0.000 1.076 4 E HN 0.306 nan 8.360 nan 0.000 0.396 5 F N 2.397 122.347 119.950 -0.000 0.000 2.484 5 F HA 0.225 4.752 4.527 -0.000 0.000 0.360 5 F C 1.004 176.804 175.800 -0.000 0.000 1.101 5 F CA -0.226 57.775 58.000 -0.000 0.000 1.251 5 F CB 0.742 39.742 39.000 -0.000 0.000 1.132 5 F HN 0.437 nan 8.300 nan 0.000 0.570 6 A N 4.138 127.069 122.820 0.184 0.000 2.271 6 A HA 0.585 4.905 4.320 0.000 0.000 0.288 6 A C 0.287 177.931 177.584 0.100 0.000 1.094 6 A CA -0.887 51.212 52.037 0.103 0.000 0.828 6 A CB 0.514 19.555 19.000 0.068 0.000 1.091 6 A HN 0.640 nan 8.150 nan 0.000 0.493 7 R N 0.251 120.788 120.500 0.062 0.000 2.594 7 R HA 0.305 4.645 4.340 0.000 0.000 0.272 7 R C -0.085 176.236 176.300 0.035 0.000 1.074 7 R CA -0.025 56.101 56.100 0.044 0.000 1.105 7 R CB 0.042 30.360 30.300 0.030 0.000 1.008 7 R HN 0.662 nan 8.270 nan 0.000 0.472 8 L N 0.000 121.236 121.223 0.022 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.849 54.840 0.014 0.000 0.813 8 L CB 0.000 42.061 42.059 0.003 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502