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 1lm8_1_H DATA FIRST_RESID 561 DATA SEQUENCE MLAXYIPMDD DFQLR 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 561 M HA 0.000 nan 4.480 nan 0.000 0.227 561 M C 0.000 176.312 176.300 0.021 0.000 1.140 561 M CA 0.000 55.309 55.300 0.015 0.000 0.988 561 M CB 0.000 32.608 32.600 0.012 0.000 1.302 562 L N 2.739 123.980 121.223 0.030 0.000 2.281 562 L HA 0.795 5.135 4.340 0.000 0.000 0.285 562 L C 0.612 177.520 176.870 0.062 0.000 1.074 562 L CA -0.321 54.547 54.840 0.048 0.000 0.817 562 L CB 1.072 43.167 42.059 0.060 0.000 1.168 562 L HN 0.809 nan 8.230 nan 0.000 0.434 566 I N 4.536 125.180 120.570 0.123 0.000 2.330 566 I HA 0.405 4.575 4.170 0.000 0.000 0.289 566 I C -2.109 174.076 176.117 0.114 0.000 1.001 566 I CA -1.887 59.434 61.300 0.034 0.000 1.193 566 I CB 1.716 39.728 38.000 0.019 0.000 1.345 566 I HN 0.489 nan 8.210 nan 0.000 0.461 567 P HA 0.136 nan 4.420 nan 0.000 0.271 567 P C -0.605 176.737 177.300 0.071 0.000 1.216 567 P CA -0.406 62.761 63.100 0.113 0.000 0.776 567 P CB 0.782 32.528 31.700 0.076 0.000 0.881 568 M N 3.005 122.647 119.600 0.070 0.000 2.513 568 M HA 0.103 4.583 4.480 0.000 0.000 0.341 568 M C 0.245 176.570 176.300 0.042 0.000 1.689 568 M CA 1.197 56.525 55.300 0.045 0.000 1.202 568 M CB -1.148 31.475 32.600 0.039 0.000 1.996 568 M HN 0.442 nan 8.290 nan 0.000 0.458 569 D N 1.647 122.067 120.400 0.034 0.000 2.654 569 D HA 0.230 4.870 4.640 0.000 0.000 0.231 569 D C -1.515 174.803 176.300 0.030 0.000 1.239 569 D CA -0.452 53.574 54.000 0.042 0.000 0.790 569 D CB 2.228 43.063 40.800 0.059 0.000 1.480 569 D HN 0.307 nan 8.370 nan 0.000 0.442 570 D N 1.262 121.691 120.400 0.048 0.000 2.348 570 D HA 0.203 4.843 4.640 0.000 0.000 0.253 570 D C -0.320 175.999 176.300 0.032 0.000 1.161 570 D CA 0.038 54.061 54.000 0.038 0.000 0.876 570 D CB 0.829 41.663 40.800 0.056 0.000 1.160 570 D HN 0.165 nan 8.370 nan 0.000 0.459 571 D N 1.223 121.586 120.400 -0.061 0.000 2.361 571 D HA 0.207 4.847 4.640 0.000 0.000 0.239 571 D C 0.023 176.250 176.300 -0.120 0.000 1.200 571 D CA 0.220 54.078 54.000 -0.235 0.000 0.915 571 D CB 0.348 41.011 40.800 -0.228 0.000 1.170 571 D HN 0.248 nan 8.370 nan 0.000 0.444 572 F N -1.705 118.243 119.950 -0.003 0.000 2.563 572 F HA 0.428 4.955 4.527 0.000 0.000 0.316 572 F C -0.166 175.633 175.800 -0.003 0.000 1.076 572 F CA -1.349 56.649 58.000 -0.003 0.000 0.921 572 F CB 0.745 39.743 39.000 -0.003 0.000 1.209 572 F HN -0.114 nan 8.300 nan 0.000 0.462 573 Q N 2.712 122.636 119.800 0.205 0.000 2.327 573 Q HA 0.377 4.717 4.340 0.000 0.000 0.254 573 Q C -0.535 175.567 176.000 0.171 0.000 0.952 573 Q CA -0.271 55.606 55.803 0.124 0.000 0.884 573 Q CB 1.790 30.574 28.738 0.076 0.000 1.224 573 Q HN 0.779 nan 8.270 nan 0.000 0.422 574 L N 3.940 125.235 121.223 0.120 0.000 2.315 574 L HA 0.263 4.603 4.340 0.000 0.000 0.283 574 L C 0.676 177.586 176.870 0.067 0.000 1.089 574 L CA -0.425 54.482 54.840 0.113 0.000 0.833 574 L CB 0.173 42.282 42.059 0.083 0.000 1.170 574 L HN 0.255 nan 8.230 nan 0.000 0.442 575 R N 0.000 120.533 120.500 0.056 0.000 0.000 575 R HA 0.000 4.340 4.340 0.000 0.000 0.000 575 R CA 0.000 56.119 56.100 0.032 0.000 0.000 575 R CB 0.000 30.314 30.300 0.023 0.000 0.000 575 R HN 0.000 nan 8.270 nan 0.000 0.000