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 1ypm_1_L 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 1.316 110.125 108.800 0.015 0.000 2.205 2 G HA2 -0.177 3.785 3.960 0.004 0.000 0.261 2 G HA3 -0.177 3.785 3.960 0.004 0.000 0.261 2 G C -0.326 174.588 174.900 0.023 0.000 0.980 2 G CA 0.550 45.658 45.100 0.015 0.000 0.632 2 G HN 1.391 nan 8.290 nan 0.000 0.533 3 L N 1.406 122.646 121.223 0.029 0.000 2.295 3 L HA 0.513 4.856 4.340 0.004 0.000 0.281 3 L C 0.708 177.612 176.870 0.057 0.000 1.018 3 L CA -0.923 53.941 54.840 0.040 0.000 0.841 3 L CB 1.233 43.310 42.059 0.031 0.000 1.218 3 L HN 0.098 nan 8.230 nan 0.000 0.424 4 R N 3.672 124.226 120.500 0.091 0.000 2.340 4 R HA 0.185 4.527 4.340 0.004 0.000 0.300 4 R C -1.655 174.705 176.300 0.101 0.000 1.069 4 R CA -1.598 54.578 56.100 0.126 0.000 0.984 4 R CB 0.540 30.982 30.300 0.236 0.000 1.003 4 R HN 0.288 nan 8.270 nan 0.000 0.459 5 P HA -0.195 nan 4.420 nan 0.000 0.217 5 P C 0.626 177.898 177.300 -0.047 0.000 1.151 5 P CA 1.404 64.509 63.100 0.008 0.000 0.849 5 P CB 0.218 31.919 31.700 0.001 0.000 0.787 6 L N -4.283 116.883 121.223 -0.095 0.000 2.592 6 L HA 0.143 4.485 4.340 0.004 0.000 0.227 6 L C 1.145 177.577 176.870 -0.730 0.000 1.127 6 L CA 0.310 54.922 54.840 -0.381 0.000 0.884 6 L CB -0.102 41.697 42.059 -0.433 0.000 1.065 6 L HN -0.018 nan 8.230 nan 0.000 0.457 7 F N -1.091 118.859 119.950 -0.000 0.000 1.948 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.221 7 F C 2.057 177.857 175.800 -0.000 0.000 1.234 7 F CA -0.382 57.618 58.000 -0.000 0.000 1.301 7 F CB -0.079 38.921 39.000 -0.000 0.000 1.848 7 F HN -0.319 nan 8.300 nan 0.000 0.260 8 E N 1.152 121.476 120.200 0.206 0.000 2.070 8 E HA -0.252 4.100 4.350 0.004 0.000 0.197 8 E C 1.791 178.427 176.600 0.061 0.000 1.004 8 E CA 1.771 58.234 56.400 0.106 0.000 0.805 8 E CB -0.259 29.489 29.700 0.080 0.000 0.744 8 E HN 0.231 nan 8.360 nan 0.000 0.451 9 K N 0.637 121.066 120.400 0.048 0.000 2.209 9 K HA -0.141 4.182 4.320 0.004 0.000 0.204 9 K C 1.123 177.726 176.600 0.005 0.000 1.048 9 K CA 1.294 57.594 56.287 0.021 0.000 0.940 9 K CB 0.104 32.612 32.500 0.014 0.000 0.729 9 K HN -0.048 nan 8.250 nan 0.000 0.451 10 K N -0.157 120.240 120.400 -0.005 0.000 2.358 10 K HA 0.098 4.420 4.320 0.004 0.000 0.197 10 K C 0.076 176.674 176.600 -0.003 0.000 1.025 10 K CA 0.166 56.440 56.287 -0.022 0.000 1.104 10 K CB 0.787 33.247 32.500 -0.066 0.000 0.855 10 K HN 0.034 nan 8.250 nan 0.000 0.531 11 S N 1.156 116.869 115.700 0.022 0.000 3.614 11 S HA -0.146 4.327 4.470 0.004 0.000 0.360 11 S C -0.259 174.368 174.600 0.045 0.000 1.023 11 S CA 0.285 58.506 58.200 0.035 0.000 1.114 11 S CB -1.161 62.051 63.200 0.021 0.000 0.907 11 S HN 0.261 nan 8.310 nan 0.000 0.470 12 L N 1.085 122.349 121.223 0.070 0.000 2.334 12 L HA 0.597 4.939 4.340 0.004 0.000 0.276 12 L C 0.711 177.741 176.870 0.266 0.000 1.014 12 L CA -0.765 54.142 54.840 0.112 0.000 0.815 12 L CB 1.578 43.646 42.059 0.014 0.000 1.268 12 L HN 0.305 nan 8.230 nan 0.000 0.428 13 E N 2.402 122.736 120.200 0.224 0.000 2.446 13 E HA 0.538 4.890 4.350 0.004 0.000 0.251 13 E C -0.683 176.035 176.600 0.196 0.000 1.087 13 E CA -0.796 55.706 56.400 0.170 0.000 0.937 13 E CB 1.894 31.638 29.700 0.074 0.000 1.254 13 E HN 0.368 nan 8.360 nan 0.000 0.479 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 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