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 1dep_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSPDFRKAFK RLLCF 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 R HA 0.000 4.363 4.340 0.039 0.000 0.208 1 R C 0.000 176.318 176.300 0.030 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.311 30.300 0.019 0.000 0.687 2 S N 1.886 117.619 115.700 0.056 0.000 2.060 2 S HA 0.458 4.893 4.470 -0.059 0.000 0.156 2 S C -0.879 173.736 174.600 0.025 0.000 1.690 2 S CA -1.100 57.137 58.200 0.061 0.000 1.238 2 S CB 0.263 63.656 63.200 0.323 0.000 1.150 2 S HN 0.157 8.506 8.310 0.065 0.000 0.437 3 P HA -0.084 4.351 4.420 0.024 0.000 0.218 3 P C 0.940 178.217 177.300 -0.039 0.000 1.152 3 P CA 1.664 64.754 63.100 -0.017 0.000 0.826 3 P CB 0.373 32.056 31.700 -0.028 0.000 0.790 4 D N -0.603 119.702 120.400 -0.160 0.000 2.123 4 D HA -0.285 4.298 4.640 -0.094 0.000 0.196 4 D C 2.287 178.529 176.300 -0.097 0.000 0.992 4 D CA 4.452 58.335 54.000 -0.195 0.000 0.833 4 D CB -0.847 39.733 40.800 -0.365 0.000 0.954 4 D HN 0.337 8.578 8.370 -0.216 0.000 0.455 5 F N -1.733 118.244 119.950 0.044 0.000 2.134 5 F HA -0.241 4.320 4.527 0.057 0.000 0.299 5 F C 2.372 178.229 175.800 0.097 0.000 1.097 5 F CA 2.428 60.461 58.000 0.055 0.000 1.264 5 F CB -0.541 38.477 39.000 0.029 0.000 1.001 5 F HN -0.305 7.753 8.300 -0.403 0.000 0.479 6 R N -1.083 119.574 120.500 0.261 0.000 2.081 6 R HA -0.401 4.111 4.340 0.287 0.000 0.235 6 R C 2.226 178.649 176.300 0.205 0.000 1.131 6 R CA 3.709 59.948 56.100 0.231 0.000 0.960 6 R CB -0.398 29.997 30.300 0.158 0.000 0.856 6 R HN -0.622 7.775 8.270 0.212 0.000 0.436 7 K N -0.131 120.350 120.400 0.134 0.000 2.057 7 K HA -0.262 4.106 4.320 0.080 0.000 0.207 7 K C 2.226 178.900 176.600 0.123 0.000 1.049 7 K CA 2.782 59.126 56.287 0.096 0.000 0.931 7 K CB -0.493 32.038 32.500 0.052 0.000 0.714 7 K HN -0.005 8.226 8.250 0.107 0.083 0.440 8 A N -0.190 122.727 122.820 0.163 0.000 1.930 8 A HA -0.194 4.212 4.320 0.144 0.000 0.217 8 A C 1.775 179.498 177.584 0.232 0.000 1.175 8 A CA 2.982 55.128 52.037 0.182 0.000 0.627 8 A CB -0.901 18.223 19.000 0.206 0.000 0.815 8 A HN 0.301 8.371 8.150 0.165 0.179 0.443 9 F N 0.092 120.104 119.950 0.104 0.000 2.171 9 F HA -0.382 4.191 4.527 0.076 0.000 0.300 9 F C 1.365 177.213 175.800 0.080 0.000 1.090 9 F CA 2.086 60.135 58.000 0.082 0.000 1.293 9 F CB 0.054 39.096 39.000 0.070 0.000 1.013 9 F HN 0.367 8.717 8.300 0.376 0.175 0.486 10 K N -0.383 119.995 120.400 -0.037 0.000 2.057 10 K HA -0.420 3.734 4.320 -0.275 0.000 0.207 10 K C 2.228 178.783 176.600 -0.075 0.000 1.049 10 K CA 2.988 59.199 56.287 -0.126 0.000 0.931 10 K CB -0.334 32.155 32.500 -0.018 0.000 0.714 10 K HN 0.297 8.450 8.250 0.136 0.179 0.440 11 R N -0.538 119.986 120.500 0.040 0.000 2.081 11 R HA -0.263 4.145 4.340 0.114 0.000 0.235 11 R C 2.452 178.922 176.300 0.284 0.000 1.131 11 R CA 3.265 59.459 56.100 0.156 0.000 0.960 11 R CB -0.201 30.220 30.300 0.200 0.000 0.856 11 R HN 0.087 8.202 8.270 0.068 0.196 0.436 12 L N -0.813 120.514 121.223 0.174 0.000 2.093 12 L HA -0.241 4.242 4.340 0.238 0.000 0.208 12 L C 2.267 179.191 176.870 0.089 0.000 1.085 12 L CA 2.918 57.858 54.840 0.168 0.000 0.755 12 L CB -0.775 41.376 42.059 0.154 0.000 0.904 12 L HN 0.382 8.569 8.230 0.113 0.111 0.435 13 L N -1.523 119.625 121.223 -0.124 0.000 2.046 13 L HA -0.338 3.906 4.340 -0.161 0.000 0.208 13 L C 1.775 178.597 176.870 -0.080 0.000 1.077 13 L CA 2.657 57.379 54.840 -0.196 0.000 0.747 13 L CB -0.010 41.811 42.059 -0.396 0.000 0.896 13 L HN 0.324 8.332 8.230 -0.221 0.089 0.432 14 C N -1.995 117.267 119.300 -0.063 0.000 2.440 14 C HA -0.243 4.145 4.460 -0.120 0.000 0.278 14 C C 0.997 175.895 174.990 -0.154 0.000 1.295 14 C CA 2.078 61.021 59.018 -0.125 0.000 1.738 14 C CB 0.062 27.686 27.740 -0.193 0.000 1.987 14 C HN -0.605 7.494 8.230 -0.045 0.103 0.492 15 F N 0.000 119.927 119.950 -0.039 0.000 2.286 15 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 15 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 15 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 15 F HN 0.000 8.431 8.300 0.219 0.000 0.574