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 2ody_1_C 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 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.520 109.329 108.800 0.015 0.000 2.168 2 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.263 2 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.263 2 G C -0.664 174.250 174.900 0.022 0.000 0.977 2 G CA 0.661 45.770 45.100 0.014 0.000 0.659 2 G HN 1.400 nan 8.290 nan 0.000 0.533 3 L N 0.968 122.208 121.223 0.029 0.000 2.316 3 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 3 L C 0.663 177.566 176.870 0.055 0.000 1.006 3 L CA -1.056 53.808 54.840 0.040 0.000 0.836 3 L CB 1.361 43.438 42.059 0.030 0.000 1.221 3 L HN 0.219 nan 8.230 nan 0.000 0.418 4 R N 5.005 125.558 120.500 0.089 0.000 2.265 4 R HA 0.278 4.618 4.340 -0.000 0.000 0.314 4 R C -1.501 174.861 176.300 0.103 0.000 1.053 4 R CA -1.488 54.688 56.100 0.125 0.000 0.931 4 R CB 0.621 31.059 30.300 0.231 0.000 1.024 4 R HN 0.338 nan 8.270 nan 0.000 0.457 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 0.707 177.981 177.300 -0.044 0.000 1.153 5 P CA 1.379 64.485 63.100 0.010 0.000 0.858 5 P CB 0.215 31.916 31.700 0.002 0.000 0.789 6 L N -4.059 117.113 121.223 -0.085 0.000 2.591 6 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 6 L C 1.294 177.732 176.870 -0.720 0.000 1.133 6 L CA 0.531 55.150 54.840 -0.368 0.000 0.880 6 L CB -0.241 41.555 42.059 -0.438 0.000 1.033 6 L HN -0.024 nan 8.230 nan 0.000 0.450 7 F N -0.903 119.047 119.950 -0.000 0.000 2.009 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.228 7 F C 2.147 177.947 175.800 -0.000 0.000 1.168 7 F CA -0.322 57.678 58.000 -0.000 0.000 1.286 7 F CB -0.216 38.784 39.000 -0.000 0.000 1.725 7 F HN -0.307 nan 8.300 nan 0.000 0.418 8 E N 1.075 121.401 120.200 0.210 0.000 2.097 8 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 8 E C 1.796 178.433 176.600 0.061 0.000 1.000 8 E CA 1.339 57.803 56.400 0.108 0.000 0.804 8 E CB -0.172 29.577 29.700 0.082 0.000 0.740 8 E HN 0.107 nan 8.360 nan 0.000 0.454 9 K N 0.344 120.773 120.400 0.048 0.000 2.288 9 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 9 K C 1.168 177.769 176.600 0.002 0.000 1.048 9 K CA 0.791 57.089 56.287 0.019 0.000 0.956 9 K CB 0.144 32.651 32.500 0.012 0.000 0.746 9 K HN 0.111 nan 8.250 nan 0.000 0.461 10 K N 0.594 120.989 120.400 -0.009 0.000 2.373 10 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 10 K C -0.350 176.245 176.600 -0.008 0.000 1.025 10 K CA -0.097 56.173 56.287 -0.027 0.000 1.115 10 K CB 0.613 33.069 32.500 -0.074 0.000 0.858 10 K HN -0.098 nan 8.250 nan 0.000 0.525 11 Q N -0.013 119.798 119.800 0.018 0.000 2.475 11 Q HA -0.148 4.192 4.340 -0.000 0.000 0.280 11 Q C -1.092 174.934 176.000 0.043 0.000 1.234 11 Q CA 0.496 56.318 55.803 0.031 0.000 0.873 11 Q CB -1.679 27.070 28.738 0.018 0.000 1.256 11 Q HN 0.062 nan 8.270 nan 0.000 0.475 12 V N 0.687 120.641 119.914 0.068 0.000 2.459 12 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 12 V C 0.594 176.833 176.094 0.242 0.000 1.029 12 V CA -0.748 61.617 62.300 0.108 0.000 0.874 12 V CB 1.999 33.834 31.823 0.020 0.000 0.985 12 V HN 0.232 nan 8.190 nan 0.000 0.438 13 Q N 1.786 121.700 119.800 0.191 0.000 2.270 13 Q HA 0.380 4.720 4.340 -0.000 0.000 0.167 13 Q C 0.531 176.643 176.000 0.186 0.000 1.023 13 Q CA -0.519 55.376 55.803 0.154 0.000 1.070 13 Q CB 0.363 29.142 28.738 0.068 0.000 1.504 13 Q HN 0.884 nan 8.270 nan 0.000 0.536 14 E N 0.000 120.199 120.200 -0.002 0.000 2.725 14 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 14 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 14 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 14 E HN 0.000 nan 8.360 nan 0.000 0.440