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 1uvs_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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.483 110.291 108.800 0.014 0.000 2.451 2 G HA2 -0.298 nan 3.960 nan 0.000 0.253 2 G HA3 -0.298 nan 3.960 nan 0.000 0.253 2 G C -1.069 173.845 174.900 0.024 0.000 1.033 2 G CA 1.017 46.126 45.100 0.015 0.000 0.633 2 G HN 0.331 8.630 8.290 0.014 0.000 0.537 3 L N 2.510 123.750 121.223 0.028 0.000 2.385 3 L HA -0.096 nan 4.340 nan 0.000 0.285 3 L C -0.642 176.261 176.870 0.056 0.000 1.125 3 L CA -0.985 53.879 54.840 0.039 0.000 0.890 3 L CB -0.833 41.245 42.059 0.031 0.000 1.251 3 L HN -0.444 7.674 8.230 0.023 0.126 0.445 4 R N 4.671 125.223 120.500 0.086 0.000 2.421 4 R HA -0.059 nan 4.340 nan 0.000 0.305 4 R C -1.103 175.267 176.300 0.116 0.000 1.039 4 R CA -0.620 55.558 56.100 0.131 0.000 1.003 4 R CB -0.996 29.444 30.300 0.233 0.000 0.959 4 R HN -0.350 8.225 8.270 0.083 -0.256 0.427 5 P HA -0.263 nan 4.420 nan 0.000 0.213 5 P C 0.771 178.049 177.300 -0.035 0.000 1.170 5 P CA 2.761 65.871 63.100 0.016 0.000 0.902 5 P CB 0.093 31.795 31.700 0.004 0.000 0.789 6 L N -7.138 114.030 121.223 -0.092 0.000 2.549 6 L HA -0.244 nan 4.340 nan 0.000 0.230 6 L C -0.192 176.290 176.870 -0.647 0.000 1.162 6 L CA 1.540 56.169 54.840 -0.353 0.000 0.834 6 L CB -0.014 41.777 42.059 -0.447 0.000 0.947 6 L HN -0.330 7.886 8.230 -0.023 0.000 0.452 7 F N -4.205 115.745 119.950 -0.000 0.000 1.996 7 F HA 0.089 4.616 4.527 -0.000 0.000 0.222 7 F C 1.129 176.929 175.800 -0.000 0.000 1.203 7 F CA 1.175 59.175 58.000 -0.000 0.000 1.296 7 F CB 0.874 39.874 39.000 -0.000 0.000 1.782 7 F HN -0.579 7.581 8.300 0.091 0.194 0.334 8 E N 1.291 121.625 120.200 0.222 0.000 2.065 8 E HA -0.344 nan 4.350 nan 0.000 0.201 8 E C 2.451 179.090 176.600 0.066 0.000 1.016 8 E CA 3.923 60.391 56.400 0.113 0.000 0.818 8 E CB -0.750 29.000 29.700 0.084 0.000 0.749 8 E HN 0.187 8.716 8.360 0.283 0.000 0.453 9 K N -2.449 117.982 120.400 0.052 0.000 2.211 9 K HA -0.212 nan 4.320 nan 0.000 0.204 9 K C 1.362 177.967 176.600 0.008 0.000 1.047 9 K CA 2.200 58.501 56.287 0.023 0.000 0.935 9 K CB -0.434 32.074 32.500 0.014 0.000 0.728 9 K HN -0.336 7.955 8.250 0.068 0.000 0.452 10 K N -3.301 117.099 120.400 0.000 0.000 2.440 10 K HA 0.084 nan 4.320 nan 0.000 0.206 10 K C -0.592 176.009 176.600 0.001 0.000 1.025 10 K CA -1.230 55.046 56.287 -0.019 0.000 1.135 10 K CB -0.151 32.310 32.500 -0.066 0.000 0.856 10 K HN -0.559 7.549 8.250 0.010 0.148 0.502 11 S N -1.348 114.368 115.700 0.026 0.000 3.641 11 S HA -0.336 nan 4.470 nan 0.000 0.346 11 S C -0.796 173.836 174.600 0.052 0.000 1.074 11 S CA 1.232 59.454 58.200 0.036 0.000 1.026 11 S CB -1.935 61.278 63.200 0.021 0.000 0.908 11 S HN -0.001 8.137 8.310 0.031 0.191 0.479 12 L N -2.220 119.056 121.223 0.088 0.000 2.323 12 L HA 0.281 nan 4.340 nan 0.000 0.265 12 L C -1.592 175.439 176.870 0.268 0.000 1.012 12 L CA -1.298 53.627 54.840 0.141 0.000 0.820 12 L CB 2.460 44.568 42.059 0.081 0.000 1.334 12 L HN 0.043 8.203 8.230 0.097 0.129 0.427 13 E N -0.608 119.747 120.200 0.259 0.000 2.417 13 E HA 0.060 nan 4.350 nan 0.000 0.200 13 E C -1.866 174.801 176.600 0.113 0.000 0.791 13 E CA -1.566 54.930 56.400 0.160 0.000 0.911 13 E CB 1.492 31.225 29.700 0.056 0.000 1.936 13 E HN -0.350 8.136 8.360 0.210 0.000 0.395 14 I N 0.000 120.567 120.570 -0.005 0.000 2.984 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 8.207 8.210 -0.005 0.000 0.494