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 1y3a_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVTWYDFLM ED 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.026 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 R N 2.042 122.556 120.500 0.023 0.000 2.295 2 R HA 0.669 5.009 4.340 -0.000 0.000 0.324 2 R C -0.667 175.652 176.300 0.031 0.000 0.968 2 R CA -0.277 55.837 56.100 0.022 0.000 0.837 2 R CB 1.893 32.202 30.300 0.015 0.000 1.133 2 R HN 0.327 nan 8.270 nan 0.000 0.450 3 V N -0.968 118.972 119.914 0.044 0.000 3.141 3 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 3 V C 0.207 176.339 176.094 0.063 0.000 1.157 3 V CA -0.962 61.373 62.300 0.057 0.000 1.041 3 V CB 1.935 33.812 31.823 0.090 0.000 1.071 3 V HN 0.818 nan 8.190 nan 0.000 0.441 4 T N -0.069 114.513 114.554 0.046 0.000 2.882 4 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 4 T C 1.148 175.906 174.700 0.097 0.000 1.014 4 T CA 0.222 62.331 62.100 0.016 0.000 1.049 4 T CB 0.960 69.763 68.868 -0.109 0.000 1.001 4 T HN 1.231 nan 8.240 nan 0.000 0.525 5 W N 0.786 122.167 121.300 0.134 0.000 2.387 5 W HA -0.184 4.476 4.660 -0.000 0.000 0.272 5 W C 1.442 178.103 176.519 0.236 0.000 1.224 5 W CA 0.561 58.014 57.345 0.181 0.000 1.210 5 W CB -1.034 28.500 29.460 0.123 0.000 1.125 5 W HN 0.790 nan 8.180 nan 0.000 0.572 6 Y N 2.771 122.810 120.300 -0.436 0.000 2.184 6 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 6 Y C 2.178 178.024 175.900 -0.089 0.000 1.129 6 Y CA 2.270 60.126 58.100 -0.407 0.000 1.144 6 Y CB -0.733 37.298 38.460 -0.715 0.000 0.995 6 Y HN -0.233 nan 8.280 nan 0.000 0.513 7 D N -0.352 120.001 120.400 -0.079 0.000 2.178 7 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 7 D C 1.955 178.227 176.300 -0.046 0.000 0.974 7 D CA 1.192 55.143 54.000 -0.081 0.000 0.841 7 D CB -0.636 40.179 40.800 0.024 0.000 0.953 7 D HN 0.434 nan 8.370 nan 0.000 0.478 8 F N 1.285 121.202 119.950 -0.055 0.000 2.186 8 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 8 F C 1.986 177.771 175.800 -0.026 0.000 1.090 8 F CA 0.986 58.982 58.000 -0.007 0.000 1.307 8 F CB -0.203 38.837 39.000 0.066 0.000 1.019 8 F HN -0.134 nan 8.300 nan 0.000 0.489 9 L N -0.437 120.693 121.223 -0.156 0.000 2.217 9 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 9 L C 2.025 178.704 176.870 -0.318 0.000 1.107 9 L CA 0.567 55.259 54.840 -0.246 0.000 0.783 9 L CB -0.477 41.597 42.059 0.025 0.000 0.919 9 L HN 0.186 nan 8.230 nan 0.000 0.442 10 M N -0.752 118.623 119.600 -0.376 0.000 2.556 10 M HA 0.050 4.530 4.480 -0.000 0.000 0.245 10 M C 0.539 176.701 176.300 -0.231 0.000 1.128 10 M CA 0.395 55.497 55.300 -0.329 0.000 1.069 10 M CB -0.662 31.673 32.600 -0.441 0.000 1.469 10 M HN 0.121 nan 8.290 nan 0.000 0.494 11 E N 2.221 122.274 120.200 -0.246 0.000 2.498 11 E HA -0.047 4.303 4.350 -0.000 0.000 0.252 11 E C -0.422 176.079 176.600 -0.165 0.000 1.025 11 E CA 0.106 56.396 56.400 -0.184 0.000 0.938 11 E CB 0.615 30.195 29.700 -0.200 0.000 0.947 11 E HN 0.206 nan 8.360 nan 0.000 0.478 12 D N 0.000 120.334 120.400 -0.110 0.000 6.856 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 12 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 12 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683