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 1v50_1_A DATA FIRST_RESID 1 DATA SEQUENCE KISSPTEXER CIESLIA 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 I N 1.484 122.054 120.570 -0.000 0.000 2.676 2 I HA -0.169 4.001 4.170 -0.000 0.000 0.259 2 I C 1.023 177.140 176.117 -0.000 0.000 1.194 2 I CA -0.089 61.211 61.300 -0.000 0.000 1.473 2 I CB 0.496 38.496 38.000 -0.000 0.000 1.096 2 I HN 0.048 8.258 8.210 -0.000 0.000 0.443 3 S N -2.144 113.556 115.700 -0.000 0.000 1.577 3 S HA -0.423 4.047 4.470 -0.000 0.000 0.240 3 S C -0.529 174.071 174.600 -0.000 0.000 0.755 3 S CA 1.453 59.653 58.200 -0.000 0.000 1.398 3 S CB -0.458 62.742 63.200 -0.000 0.000 1.552 3 S HN -0.066 8.207 8.310 -0.000 0.038 0.510 4 S N 1.046 116.746 115.700 -0.000 0.000 3.454 4 S HA -0.134 4.336 4.470 -0.000 0.000 0.508 4 S C -2.454 172.146 174.600 -0.000 0.000 0.738 4 S CA -0.287 57.913 58.200 -0.000 0.000 1.383 4 S CB 0.388 63.588 63.200 -0.000 0.000 0.945 4 S HN 0.044 8.293 8.310 -0.000 0.062 0.768 5 P HA 0.144 4.564 4.420 -0.000 0.000 0.255 5 P C -0.885 176.415 177.300 -0.000 0.000 1.427 5 P CA -0.128 62.972 63.100 -0.000 0.000 0.863 5 P CB -0.350 31.350 31.700 -0.000 0.000 1.444 6 T N -0.242 114.312 114.554 -0.000 0.000 3.185 6 T HA 0.015 4.365 4.350 -0.000 0.000 0.287 6 T C 0.160 174.860 174.700 -0.000 0.000 1.051 6 T CA -0.401 61.699 62.100 -0.000 0.000 1.051 6 T CB -0.360 68.508 68.868 -0.000 0.000 1.034 6 T HN -0.323 7.801 8.240 -0.000 0.116 0.685 10 R N 0.794 121.294 120.500 -0.000 0.000 2.080 10 R HA 0.019 4.359 4.340 -0.000 0.000 0.222 10 R C 1.414 177.714 176.300 -0.000 0.000 1.107 10 R CA 2.188 58.288 56.100 -0.000 0.000 0.980 10 R CB 0.711 31.011 30.300 -0.000 0.000 0.879 10 R HN -0.169 7.982 8.270 -0.000 0.119 0.439 11 C N -0.280 119.020 119.300 -0.000 0.000 2.446 11 C HA -0.263 4.197 4.460 -0.000 0.000 0.277 11 C C 1.570 176.560 174.990 -0.000 0.000 1.275 11 C CA 3.577 62.595 59.018 -0.000 0.000 1.727 11 C CB -0.263 27.477 27.740 -0.000 0.000 2.010 11 C HN -0.137 8.093 8.230 -0.000 0.000 0.486 12 I N -1.830 118.740 120.570 -0.000 0.000 2.226 12 I HA -0.392 3.778 4.170 -0.000 0.000 0.245 12 I C 2.106 178.223 176.117 -0.000 0.000 1.100 12 I CA 3.329 64.629 61.300 -0.000 0.000 1.374 12 I CB -0.762 37.238 38.000 -0.000 0.000 1.057 12 I HN 0.031 8.241 8.210 -0.000 0.000 0.413 13 E N -0.991 119.209 120.200 -0.000 0.000 2.150 13 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 13 E C 2.527 179.127 176.600 -0.000 0.000 0.985 13 E CA 2.976 59.376 56.400 -0.000 0.000 0.814 13 E CB -0.450 29.250 29.700 -0.000 0.000 0.752 13 E HN -0.633 7.727 8.360 -0.000 0.000 0.466 14 S N 0.423 116.123 115.700 -0.000 0.000 2.382 14 S HA -0.224 4.246 4.470 -0.000 0.000 0.228 14 S C 1.758 176.358 174.600 -0.000 0.000 1.027 14 S CA 3.276 61.476 58.200 -0.000 0.000 0.991 14 S CB -0.127 63.073 63.200 -0.000 0.000 0.823 14 S HN -0.306 7.893 8.310 -0.000 0.111 0.469 15 L N -0.041 121.182 121.223 -0.000 0.000 2.131 15 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 15 L C 2.086 178.956 176.870 -0.000 0.000 1.087 15 L CA 2.523 57.363 54.840 -0.000 0.000 0.767 15 L CB 0.172 42.231 42.059 -0.000 0.000 0.917 15 L HN -0.616 7.604 8.230 -0.000 0.010 0.441 16 I N -1.397 119.173 120.570 -0.000 0.000 2.226 16 I HA -0.377 3.793 4.170 -0.000 0.000 0.245 16 I C 0.754 176.871 176.117 -0.000 0.000 1.100 16 I CA 1.948 63.248 61.300 -0.000 0.000 1.374 16 I CB 0.282 38.282 38.000 -0.000 0.000 1.057 16 I HN -0.446 7.686 8.210 -0.000 0.078 0.413 17 A N 0.000 122.820 122.820 -0.000 0.000 0.000 17 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 17 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 17 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 17 A HN 0.000 8.150 8.150 -0.000 0.000 0.000