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 3hpj_1_F DATA FIRST_RESID 1 DATA SEQUENCE RMFPNAPYL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.322 176.300 0.036 0.000 0.893 1 R CA 0.000 56.112 56.100 0.020 0.000 0.921 1 R CB 0.000 30.309 30.300 0.016 0.000 0.687 2 M N 2.473 122.094 119.600 0.035 0.000 2.228 2 M HA 0.207 4.688 4.480 0.001 0.000 0.326 2 M C 0.328 176.688 176.300 0.100 0.000 1.122 2 M CA -0.089 55.250 55.300 0.065 0.000 1.161 2 M CB 0.331 32.957 32.600 0.043 0.000 1.437 2 M HN 0.405 nan 8.290 nan 0.000 0.465 3 F N 3.018 122.958 119.950 -0.017 0.000 2.518 3 F HA 0.174 4.701 4.527 -0.000 0.000 0.359 3 F C -1.636 174.149 175.800 -0.024 0.000 1.118 3 F CA -1.500 56.489 58.000 -0.019 0.000 1.287 3 F CB 0.398 39.386 39.000 -0.020 0.000 1.132 3 F HN 0.411 nan 8.300 nan 0.000 0.587 4 P HA -0.080 nan 4.420 nan 0.000 0.218 4 P C -0.941 176.141 177.300 -0.363 0.000 1.148 4 P CA 1.406 64.235 63.100 -0.452 0.000 0.822 4 P CB 0.106 31.518 31.700 -0.480 0.000 0.784 5 N N -1.309 117.110 118.700 -0.468 0.000 2.335 5 N HA 0.550 5.290 4.740 0.001 0.000 0.304 5 N C -1.215 174.345 175.510 0.084 0.000 1.135 5 N CA -0.798 52.167 53.050 -0.142 0.000 0.817 5 N CB 1.594 39.999 38.487 -0.136 0.000 1.294 5 N HN -0.206 nan 8.380 nan 0.000 0.497 6 A N 1.645 124.452 122.820 -0.023 0.000 2.258 6 A HA 0.508 4.829 4.320 0.001 0.000 0.316 6 A C -2.255 175.251 177.584 -0.129 0.000 1.279 6 A CA -1.247 50.777 52.037 -0.021 0.000 0.876 6 A CB -0.061 18.906 19.000 -0.054 0.000 1.170 6 A HN 0.518 nan 8.150 nan 0.000 0.520 7 P HA 0.220 nan 4.420 nan 0.000 0.275 7 P C -1.070 176.181 177.300 -0.082 0.000 1.227 7 P CA -0.070 62.987 63.100 -0.071 0.000 0.781 7 P CB 0.301 32.022 31.700 0.035 0.000 0.906 8 Y N 1.176 121.498 120.300 0.035 0.000 2.544 8 Y HA 0.042 4.592 4.550 0.001 0.000 0.330 8 Y C 1.487 177.399 175.900 0.020 0.000 1.136 8 Y CA 0.269 58.384 58.100 0.024 0.000 1.417 8 Y CB -0.331 38.141 38.460 0.019 0.000 1.229 8 Y HN 0.211 nan 8.280 nan 0.000 0.532 9 L N 0.000 121.332 121.223 0.182 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.904 54.840 0.107 0.000 0.813 9 L CB 0.000 42.104 42.059 0.075 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502