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 3i6g_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLMWLSYFV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.847 174.900 -0.089 0.000 0.946 0 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 1 L N 2.030 123.155 121.223 -0.163 0.000 2.452 1 L HA 0.379 4.719 4.340 0.000 0.000 0.267 1 L C 1.452 178.189 176.870 -0.222 0.000 1.188 1 L CA -0.529 54.196 54.840 -0.192 0.000 0.821 1 L CB 1.091 42.999 42.059 -0.251 0.000 1.102 1 L HN 0.623 nan 8.230 nan 0.000 0.470 2 M N 0.813 120.333 119.600 -0.134 0.000 2.245 2 M HA -0.148 4.332 4.480 0.000 0.000 0.335 2 M C 0.048 176.263 176.300 -0.142 0.000 1.155 2 M CA 0.698 55.959 55.300 -0.063 0.000 1.055 2 M CB 0.524 33.113 32.600 -0.018 0.000 1.670 2 M HN 0.531 nan 8.290 nan 0.000 0.447 3 W N 3.785 125.061 121.300 -0.040 0.000 3.139 3 W HA 0.178 4.838 4.660 0.000 0.000 0.260 3 W C -0.530 175.922 176.519 -0.112 0.000 1.312 3 W CA -0.326 56.983 57.345 -0.060 0.000 1.606 3 W CB 0.520 29.957 29.460 -0.038 0.000 1.118 3 W HN 0.342 nan 8.180 nan 0.000 0.675 4 L N 0.176 121.414 121.223 0.024 0.000 2.470 4 L HA 0.480 4.820 4.340 0.000 0.000 0.268 4 L C -0.209 176.360 176.870 -0.502 0.000 0.964 4 L CA -0.693 54.014 54.840 -0.222 0.000 0.839 4 L CB 1.539 43.459 42.059 -0.232 0.000 1.276 4 L HN -0.396 nan 8.230 nan 0.000 0.403 5 S N 3.111 118.467 115.700 -0.574 0.000 2.687 5 S HA 0.759 5.229 4.470 0.000 0.000 0.283 5 S C -1.453 172.569 174.600 -0.962 0.000 1.170 5 S CA -0.159 57.676 58.200 -0.608 0.000 1.008 5 S CB 0.954 63.915 63.200 -0.399 0.000 1.026 5 S HN 0.427 nan 8.310 nan 0.000 0.541 6 Y N 0.361 120.513 120.300 -0.247 0.000 2.373 6 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 6 Y C -0.558 175.220 175.900 -0.204 0.000 0.979 6 Y CA -0.981 56.994 58.100 -0.209 0.000 1.080 6 Y CB 0.607 39.028 38.460 -0.065 0.000 1.190 6 Y HN 0.463 nan 8.280 nan 0.000 0.446 7 F N 2.580 122.605 119.950 0.125 0.000 2.529 7 F HA 0.283 4.810 4.527 0.000 0.000 0.365 7 F C 0.972 176.819 175.800 0.079 0.000 1.102 7 F CA -0.632 57.413 58.000 0.075 0.000 1.271 7 F CB 0.284 39.313 39.000 0.049 0.000 1.120 7 F HN 0.337 nan 8.300 nan 0.000 0.579 8 V N 0.000 120.056 119.914 0.236 0.000 2.409 8 V HA 0.000 4.120 4.120 0.000 0.000 0.244 8 V CA 0.000 62.387 62.300 0.145 0.000 1.235 8 V CB 0.000 31.883 31.823 0.100 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556