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_P 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 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 2 S N 4.823 120.504 115.700 -0.032 0.000 2.585 2 S HA 0.560 5.029 4.470 -0.001 0.000 0.273 2 S C 0.558 175.055 174.600 -0.170 0.000 1.339 2 S CA -0.650 57.510 58.200 -0.067 0.000 1.028 2 S CB 0.508 63.713 63.200 0.008 0.000 0.906 2 S HN 0.814 nan 8.310 nan 0.000 0.528 3 I N 0.706 121.077 120.570 -0.332 0.000 2.945 3 I HA 0.181 4.350 4.170 -0.001 0.000 0.292 3 I C 0.667 176.454 176.117 -0.551 0.000 1.093 3 I CA -0.389 60.661 61.300 -0.416 0.000 1.336 3 I CB 0.767 38.485 38.000 -0.469 0.000 1.435 3 I HN 0.840 nan 8.210 nan 0.000 0.593 4 E N 4.843 124.834 120.200 -0.349 0.000 2.152 4 E HA 0.192 4.541 4.350 -0.001 0.000 0.285 4 E C -1.315 175.125 176.600 -0.266 0.000 1.043 4 E CA -0.573 55.694 56.400 -0.223 0.000 0.839 4 E CB 0.572 30.214 29.700 -0.097 0.000 1.069 4 E HN 0.297 nan 8.360 nan 0.000 0.399 5 F N 2.349 122.299 119.950 -0.000 0.000 2.429 5 F HA 0.264 4.791 4.527 -0.000 0.000 0.348 5 F C 0.982 176.782 175.800 -0.000 0.000 1.109 5 F CA -0.273 57.727 58.000 -0.000 0.000 1.232 5 F CB 0.859 39.859 39.000 -0.000 0.000 1.157 5 F HN 0.449 nan 8.300 nan 0.000 0.564 6 A N 3.897 126.831 122.820 0.191 0.000 2.271 6 A HA 0.588 4.908 4.320 -0.001 0.000 0.288 6 A C 0.251 177.896 177.584 0.102 0.000 1.094 6 A CA -0.856 51.244 52.037 0.106 0.000 0.828 6 A CB 0.511 19.554 19.000 0.071 0.000 1.091 6 A HN 0.638 nan 8.150 nan 0.000 0.493 7 R N 0.220 120.757 120.500 0.062 0.000 2.539 7 R HA 0.334 4.673 4.340 -0.001 0.000 0.275 7 R C -0.103 176.217 176.300 0.034 0.000 1.077 7 R CA -0.059 56.067 56.100 0.043 0.000 1.097 7 R CB 0.131 30.449 30.300 0.030 0.000 1.018 7 R HN 0.665 nan 8.270 nan 0.000 0.483 8 L N 0.000 121.236 121.223 0.022 0.000 2.949 8 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 8 L CA 0.000 54.848 54.840 0.014 0.000 0.813 8 L CB 0.000 42.060 42.059 0.002 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502