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 1qsf_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVAV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.900 176.870 0.049 0.000 1.165 1 L CA 0.000 54.858 54.840 0.031 0.000 0.813 1 L CB 0.000 42.078 42.059 0.032 0.000 0.961 2 L N 3.460 124.706 121.223 0.039 0.000 2.452 2 L HA 0.295 4.635 4.340 0.000 0.000 0.267 2 L C -0.090 176.838 176.870 0.096 0.000 1.188 2 L CA -0.243 54.634 54.840 0.061 0.000 0.821 2 L CB 0.640 42.710 42.059 0.018 0.000 1.102 2 L HN 0.638 nan 8.230 nan 0.000 0.470 3 F N 1.070 121.021 119.950 0.001 0.000 2.484 3 F HA 0.276 4.803 4.527 -0.000 0.000 0.360 3 F C 1.013 176.799 175.800 -0.023 0.000 1.101 3 F CA -0.865 57.149 58.000 0.023 0.000 1.251 3 F CB 1.115 40.140 39.000 0.042 0.000 1.132 3 F HN 0.409 nan 8.300 nan 0.000 0.570 4 G N 4.359 112.735 108.800 -0.707 0.000 3.284 4 G HA2 0.038 3.998 3.960 0.000 0.000 0.236 4 G HA3 0.038 3.998 3.960 0.000 0.000 0.236 4 G C -0.784 173.240 174.900 -1.461 0.000 1.158 4 G CA 0.050 44.601 45.100 -0.915 0.000 0.774 4 G HN 0.607 nan 8.290 nan 0.000 0.545 5 Y N 1.019 120.334 120.300 -1.641 0.000 2.497 5 Y HA 0.287 4.837 4.550 0.000 0.000 0.333 5 Y C -2.169 173.542 175.900 -0.315 0.000 1.046 5 Y CA -2.233 55.352 58.100 -0.858 0.000 1.160 5 Y CB 1.210 39.401 38.460 -0.449 0.000 1.123 5 Y HN 0.027 nan 8.280 nan 0.000 0.638 6 P HA 0.309 nan 4.420 nan 0.000 0.272 6 P C -0.418 176.961 177.300 0.131 0.000 1.230 6 P CA -0.023 63.175 63.100 0.163 0.000 0.788 6 P CB 2.422 34.166 31.700 0.073 0.000 0.949 7 V N 0.229 120.226 119.914 0.139 0.000 2.971 7 V HA 0.536 4.656 4.120 0.000 0.000 0.309 7 V C 0.013 176.150 176.094 0.072 0.000 1.130 7 V CA -1.116 61.242 62.300 0.097 0.000 0.964 7 V CB 1.918 33.805 31.823 0.106 0.000 1.029 7 V HN 0.803 nan 8.190 nan 0.000 0.427 8 A N 2.682 125.532 122.820 0.050 0.000 2.388 8 A HA 0.661 4.981 4.320 0.000 0.000 0.257 8 A C 0.381 177.986 177.584 0.034 0.000 1.095 8 A CA 0.074 52.133 52.037 0.038 0.000 0.791 8 A CB 0.700 19.717 19.000 0.028 0.000 1.029 8 A HN 1.632 nan 8.150 nan 0.000 0.489 9 V N 0.000 119.931 119.914 0.029 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.314 62.300 0.023 0.000 1.235 9 V CB 0.000 31.834 31.823 0.019 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556