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 1toc_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQE 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.607 109.415 108.800 0.013 0.000 2.270 2 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.270 2 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.270 2 G C -0.576 174.337 174.900 0.021 0.000 0.795 2 G CA 1.299 46.408 45.100 0.015 0.000 1.025 2 G HN 1.164 nan 8.290 nan 0.000 0.457 3 L N -0.271 120.969 121.223 0.028 0.000 2.491 3 L HA 0.366 4.705 4.340 -0.000 0.000 0.267 3 L C 0.484 177.386 176.870 0.053 0.000 0.971 3 L CA -0.812 54.051 54.840 0.038 0.000 0.857 3 L CB 1.640 43.717 42.059 0.030 0.000 1.226 3 L HN 0.168 nan 8.230 nan 0.000 0.408 4 R N 4.020 124.570 120.500 0.084 0.000 2.351 4 R HA 0.144 4.484 4.340 -0.000 0.000 0.318 4 R C -1.736 174.625 176.300 0.100 0.000 1.055 4 R CA -1.514 54.660 56.100 0.125 0.000 0.968 4 R CB 0.611 31.051 30.300 0.233 0.000 0.974 4 R HN 0.297 nan 8.270 nan 0.000 0.439 5 P HA -0.196 nan 4.420 nan 0.000 0.213 5 P C 0.975 178.246 177.300 -0.047 0.000 1.170 5 P CA 1.084 64.186 63.100 0.003 0.000 0.898 5 P CB 0.157 31.853 31.700 -0.007 0.000 0.787 6 L N -3.045 118.112 121.223 -0.110 0.000 2.642 6 L HA -0.089 4.250 4.340 -0.000 0.000 0.236 6 L C 0.936 177.391 176.870 -0.692 0.000 1.169 6 L CA 0.947 55.568 54.840 -0.366 0.000 0.851 6 L CB -0.234 41.564 42.059 -0.435 0.000 0.968 6 L HN -0.035 nan 8.230 nan 0.000 0.453 7 F N -2.399 117.551 119.950 -0.000 0.000 1.855 7 F HA 0.073 4.600 4.527 -0.000 0.000 0.228 7 F C 2.012 177.812 175.800 -0.000 0.000 1.236 7 F CA -0.323 57.677 58.000 -0.000 0.000 1.308 7 F CB -0.222 38.778 39.000 -0.000 0.000 1.877 7 F HN -0.306 nan 8.300 nan 0.000 0.272 8 E N 1.242 121.576 120.200 0.224 0.000 2.058 8 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 8 E C 1.899 178.541 176.600 0.069 0.000 0.997 8 E CA 1.513 57.983 56.400 0.117 0.000 0.801 8 E CB -0.154 29.597 29.700 0.085 0.000 0.746 8 E HN 0.132 nan 8.360 nan 0.000 0.450 9 K N 0.608 121.040 120.400 0.053 0.000 1.985 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 9 K C 2.113 178.721 176.600 0.013 0.000 1.047 9 K CA 1.135 57.436 56.287 0.024 0.000 0.932 9 K CB -0.415 32.091 32.500 0.011 0.000 0.716 9 K HN 0.052 nan 8.250 nan 0.000 0.439 10 K N 1.178 121.576 120.400 -0.004 0.000 2.360 10 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 10 K C -0.130 176.472 176.600 0.003 0.000 1.046 10 K CA 0.864 57.137 56.287 -0.022 0.000 0.940 10 K CB 0.152 32.606 32.500 -0.078 0.000 0.748 10 K HN 0.162 nan 8.250 nan 0.000 0.465 11 Q N -1.199 118.621 119.800 0.033 0.000 2.493 11 Q HA -0.141 4.199 4.340 -0.000 0.000 0.278 11 Q C -1.120 174.918 176.000 0.062 0.000 1.198 11 Q CA 0.711 56.541 55.803 0.045 0.000 0.880 11 Q CB -2.537 26.216 28.738 0.026 0.000 1.260 11 Q HN 0.131 nan 8.270 nan 0.000 0.470 12 V N 1.307 121.284 119.914 0.105 0.000 2.555 12 V HA 0.332 4.452 4.120 -0.000 0.000 0.302 12 V C 0.455 176.711 176.094 0.270 0.000 1.038 12 V CA -0.799 61.589 62.300 0.146 0.000 0.887 12 V CB 1.079 32.963 31.823 0.102 0.000 0.991 12 V HN -0.269 nan 8.190 nan 0.000 0.434 13 Q N 1.450 121.358 119.800 0.179 0.000 2.547 13 Q HA 0.268 4.608 4.340 -0.000 0.000 0.181 13 Q C -0.193 175.854 176.000 0.078 0.000 1.005 13 Q CA -0.844 55.020 55.803 0.103 0.000 1.005 13 Q CB 0.737 29.498 28.738 0.038 0.000 1.574 13 Q HN 0.159 nan 8.270 nan 0.000 0.499 14 E N 0.000 120.198 120.200 -0.003 0.000 2.725 14 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 14 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 14 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440