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 3gic_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 1.303 110.113 108.800 0.015 0.000 2.184 2 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.264 2 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.264 2 G C -0.339 174.575 174.900 0.024 0.000 0.975 2 G CA 0.633 45.743 45.100 0.015 0.000 0.642 2 G HN 1.383 nan 8.290 nan 0.000 0.536 3 L N 1.013 122.254 121.223 0.030 0.000 2.295 3 L HA 0.499 4.838 4.340 -0.001 0.000 0.281 3 L C 0.742 177.646 176.870 0.057 0.000 1.018 3 L CA -0.897 53.968 54.840 0.041 0.000 0.841 3 L CB 1.231 43.309 42.059 0.031 0.000 1.218 3 L HN 0.087 nan 8.230 nan 0.000 0.424 4 R N 3.816 124.370 120.500 0.091 0.000 2.298 4 R HA 0.190 4.530 4.340 -0.001 0.000 0.310 4 R C -1.612 174.751 176.300 0.104 0.000 1.068 4 R CA -1.610 54.565 56.100 0.126 0.000 0.957 4 R CB 0.690 31.127 30.300 0.228 0.000 1.003 4 R HN 0.290 nan 8.270 nan 0.000 0.454 5 P HA -0.191 nan 4.420 nan 0.000 0.217 5 P C 0.602 177.879 177.300 -0.037 0.000 1.151 5 P CA 1.427 64.535 63.100 0.014 0.000 0.849 5 P CB 0.222 31.927 31.700 0.009 0.000 0.787 6 L N -4.455 116.728 121.223 -0.068 0.000 2.607 6 L HA 0.147 4.486 4.340 -0.001 0.000 0.228 6 L C 1.230 177.684 176.870 -0.694 0.000 1.123 6 L CA 0.238 54.877 54.840 -0.336 0.000 0.890 6 L CB -0.122 41.706 42.059 -0.384 0.000 1.103 6 L HN -0.052 nan 8.230 nan 0.000 0.468 7 F N -0.502 119.448 119.950 -0.000 0.000 2.083 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.225 7 F C 2.142 177.942 175.800 -0.000 0.000 1.146 7 F CA -0.243 57.757 58.000 -0.000 0.000 1.267 7 F CB -0.330 38.670 39.000 -0.000 0.000 1.684 7 F HN -0.291 nan 8.300 nan 0.000 0.436 8 E N 1.017 121.339 120.200 0.202 0.000 2.097 8 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 8 E C 1.717 178.350 176.600 0.055 0.000 1.000 8 E CA 1.422 57.884 56.400 0.103 0.000 0.804 8 E CB -0.235 29.513 29.700 0.080 0.000 0.740 8 E HN 0.173 nan 8.360 nan 0.000 0.454 9 K N 0.271 120.695 120.400 0.041 0.000 2.365 9 K HA -0.019 4.300 4.320 -0.001 0.000 0.199 9 K C 1.048 177.644 176.600 -0.006 0.000 1.045 9 K CA 0.697 56.992 56.287 0.013 0.000 0.962 9 K CB 0.161 32.666 32.500 0.008 0.000 0.759 9 K HN 0.086 nan 8.250 nan 0.000 0.469 10 K N 0.316 120.704 120.400 -0.020 0.000 2.414 10 K HA 0.120 4.440 4.320 -0.001 0.000 0.204 10 K C -0.253 176.334 176.600 -0.021 0.000 1.026 10 K CA -0.034 56.229 56.287 -0.040 0.000 1.108 10 K CB 0.692 33.135 32.500 -0.095 0.000 0.855 10 K HN -0.128 nan 8.250 nan 0.000 0.517 11 S N 1.167 116.871 115.700 0.007 0.000 3.614 11 S HA -0.164 4.306 4.470 -0.001 0.000 0.360 11 S C -0.226 174.393 174.600 0.031 0.000 1.023 11 S CA 0.575 58.788 58.200 0.022 0.000 1.114 11 S CB -1.316 61.891 63.200 0.012 0.000 0.907 11 S HN 0.326 nan 8.310 nan 0.000 0.470 12 L N 0.896 122.149 121.223 0.049 0.000 2.346 12 L HA 0.557 4.897 4.340 -0.001 0.000 0.276 12 L C 0.711 177.726 176.870 0.243 0.000 1.006 12 L CA -0.709 54.183 54.840 0.086 0.000 0.817 12 L CB 1.461 43.502 42.059 -0.031 0.000 1.272 12 L HN 0.453 nan 8.230 nan 0.000 0.421 13 E N 3.577 123.908 120.200 0.218 0.000 2.803 13 E HA 0.686 5.036 4.350 -0.001 0.000 0.250 13 E C -0.867 175.879 176.600 0.243 0.000 1.102 13 E CA -0.723 55.800 56.400 0.205 0.000 1.017 13 E CB 1.895 31.647 29.700 0.086 0.000 1.346 13 E HN 0.295 nan 8.360 nan 0.000 0.532 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494