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 1nrs_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 1.350 110.158 108.800 0.014 0.000 2.180 2 G HA2 -0.218 3.744 3.960 0.004 0.000 0.263 2 G HA3 -0.218 3.744 3.960 0.004 0.000 0.263 2 G C -0.342 174.571 174.900 0.022 0.000 0.989 2 G CA 0.876 45.984 45.100 0.014 0.000 0.692 2 G HN 1.367 nan 8.290 nan 0.000 0.526 3 L N 0.528 121.768 121.223 0.029 0.000 2.276 3 L HA 0.469 4.811 4.340 0.004 0.000 0.286 3 L C 0.918 177.823 176.870 0.058 0.000 1.024 3 L CA -0.881 53.983 54.840 0.040 0.000 0.826 3 L CB 1.250 43.328 42.059 0.032 0.000 1.211 3 L HN 0.072 nan 8.230 nan 0.000 0.422 4 R N 4.358 124.914 120.500 0.093 0.000 2.316 4 R HA 0.124 4.466 4.340 0.004 0.000 0.314 4 R C -1.445 174.926 176.300 0.119 0.000 1.069 4 R CA -1.559 54.623 56.100 0.137 0.000 0.959 4 R CB 0.534 30.994 30.300 0.268 0.000 0.987 4 R HN 0.348 nan 8.270 nan 0.000 0.446 5 P HA -0.191 nan 4.420 nan 0.000 0.217 5 P C 0.707 177.990 177.300 -0.028 0.000 1.148 5 P CA 1.102 64.214 63.100 0.020 0.000 0.834 5 P CB 0.250 31.957 31.700 0.011 0.000 0.783 6 L N -3.786 117.410 121.223 -0.045 0.000 2.592 6 L HA 0.219 4.561 4.340 0.004 0.000 0.227 6 L C 1.511 177.972 176.870 -0.682 0.000 1.127 6 L CA 0.955 55.586 54.840 -0.349 0.000 0.884 6 L CB -0.747 41.082 42.059 -0.384 0.000 1.065 6 L HN -0.138 nan 8.230 nan 0.000 0.457 7 F N -1.561 118.389 119.950 -0.000 0.000 2.009 7 F HA 0.148 4.675 4.527 -0.000 0.000 0.228 7 F C 2.111 177.911 175.800 -0.000 0.000 1.168 7 F CA -0.194 57.806 58.000 -0.000 0.000 1.286 7 F CB -0.317 38.683 39.000 -0.000 0.000 1.725 7 F HN -0.248 nan 8.300 nan 0.000 0.418 8 E N 1.227 121.558 120.200 0.219 0.000 2.049 8 E HA -0.208 4.144 4.350 0.004 0.000 0.198 8 E C 1.753 178.393 176.600 0.066 0.000 1.007 8 E CA 1.716 58.183 56.400 0.112 0.000 0.809 8 E CB -0.353 29.396 29.700 0.082 0.000 0.749 8 E HN 0.207 nan 8.360 nan 0.000 0.450 9 K N 0.024 120.455 120.400 0.053 0.000 2.362 9 K HA -0.161 4.162 4.320 0.004 0.000 0.202 9 K C 1.135 177.738 176.600 0.005 0.000 1.045 9 K CA 1.225 57.526 56.287 0.023 0.000 0.936 9 K CB 0.017 32.526 32.500 0.016 0.000 0.747 9 K HN 0.013 nan 8.250 nan 0.000 0.467 10 K N -1.005 119.394 120.400 -0.002 0.000 2.438 10 K HA 0.119 4.441 4.320 0.004 0.000 0.206 10 K C 0.058 176.656 176.600 -0.003 0.000 1.081 10 K CA 0.024 56.299 56.287 -0.020 0.000 1.053 10 K CB 1.290 33.752 32.500 -0.062 0.000 0.908 10 K HN -0.092 nan 8.250 nan 0.000 0.556 11 S N 1.056 116.770 115.700 0.023 0.000 3.672 11 S HA -0.135 4.338 4.470 0.004 0.000 0.319 11 S C -0.228 174.402 174.600 0.051 0.000 1.151 11 S CA 0.224 58.446 58.200 0.037 0.000 0.911 11 S CB -1.368 61.845 63.200 0.022 0.000 0.939 11 S HN 0.269 nan 8.310 nan 0.000 0.524 12 L N 1.261 122.527 121.223 0.072 0.000 2.322 12 L HA 0.609 4.951 4.340 0.004 0.000 0.279 12 L C 0.858 177.895 176.870 0.278 0.000 1.036 12 L CA -0.714 54.194 54.840 0.114 0.000 0.807 12 L CB 1.231 43.301 42.059 0.018 0.000 1.226 12 L HN 0.292 nan 8.230 nan 0.000 0.433 13 E N 1.499 121.830 120.200 0.219 0.000 2.700 13 E HA 0.547 4.899 4.350 0.004 0.000 0.253 13 E C -0.938 175.766 176.600 0.174 0.000 1.175 13 E CA -0.741 55.758 56.400 0.164 0.000 1.010 13 E CB 1.969 31.714 29.700 0.075 0.000 1.284 13 E HN 0.431 nan 8.360 nan 0.000 0.557 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