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 1o8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRcTKSIPPI cFPD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 R N -0.486 120.047 120.500 0.055 0.000 2.686 2 R HA 0.448 4.794 4.340 0.010 0.000 0.286 2 R C -1.673 174.587 176.300 -0.067 0.000 0.969 2 R CA -1.451 54.668 56.100 0.032 0.000 0.898 2 R CB 3.848 34.209 30.300 0.102 0.000 1.183 2 R HN 0.415 9.119 8.270 0.099 -0.374 0.456 3 c N 0.205 118.741 118.600 -0.107 0.000 2.667 3 c HA 0.900 5.359 4.570 -0.433 -0.149 0.323 3 c C 0.190 174.182 174.090 -0.164 0.000 1.214 3 c CA -1.871 54.320 56.329 -0.230 0.000 1.721 3 c CB 3.169 45.581 42.510 -0.162 0.000 2.275 3 c HN 0.627 8.823 8.230 -0.057 0.000 0.491 4 T N 0.369 114.799 114.554 -0.207 0.000 2.816 4 T HA 0.119 4.451 4.350 -0.030 0.000 0.282 4 T C -0.424 174.240 174.700 -0.060 0.000 0.993 4 T CA -1.208 60.840 62.100 -0.086 0.000 0.994 4 T CB 0.848 69.670 68.868 -0.077 0.000 1.025 4 T HN 0.213 8.259 8.240 -0.323 0.000 0.529 5 K N 2.810 123.194 120.400 -0.027 0.000 2.244 5 K HA 0.239 4.542 4.320 -0.029 0.000 0.263 5 K C -0.403 176.186 176.600 -0.019 0.000 1.103 5 K CA -0.220 56.054 56.287 -0.022 0.000 0.966 5 K CB -0.145 32.349 32.500 -0.009 0.000 1.429 5 K HN 0.676 8.920 8.250 -0.010 0.000 0.434 6 S N 0.078 115.777 115.700 -0.002 0.000 3.880 6 S HA -0.272 4.198 4.470 0.000 0.000 0.639 6 S C -0.157 174.441 174.600 -0.003 0.000 1.856 6 S CA 0.285 58.484 58.200 -0.001 0.000 2.023 6 S CB -0.427 62.773 63.200 0.000 0.000 0.328 6 S HN 0.040 nan 8.310 nan 0.000 1.793 7 I N 1.237 121.806 120.570 -0.001 0.000 3.045 7 I HA 0.075 4.243 4.170 -0.003 0.000 0.288 7 I C -1.622 174.489 176.117 -0.010 0.000 1.238 7 I CA -1.190 60.108 61.300 -0.003 0.000 1.396 7 I CB -0.376 37.625 38.000 0.001 0.000 1.355 7 I HN -0.210 8.001 8.210 0.002 0.000 0.601 8 P HA 0.138 4.545 4.420 -0.022 0.000 0.271 8 P C -2.076 175.203 177.300 -0.036 0.000 1.233 8 P CA -1.220 61.866 63.100 -0.023 0.000 0.789 8 P CB -0.644 31.042 31.700 -0.023 0.000 0.951 9 P HA -0.028 4.350 4.420 -0.070 0.000 0.269 9 P C -0.875 176.356 177.300 -0.114 0.000 1.215 9 P CA -0.232 62.822 63.100 -0.077 0.000 0.780 9 P CB 0.800 32.454 31.700 -0.076 0.000 0.898 10 I N 1.851 122.311 120.570 -0.183 0.000 2.474 10 I HA 0.231 4.287 4.170 -0.190 0.000 0.294 10 I C -0.632 175.146 176.117 -0.565 0.000 1.005 10 I CA -0.975 60.156 61.300 -0.282 0.000 1.113 10 I CB 3.237 41.109 38.000 -0.213 0.000 1.289 10 I HN 0.102 8.202 8.210 -0.183 0.000 0.436 11 c N 5.240 123.548 118.600 -0.488 0.000 2.397 11 c HA 0.578 4.908 4.570 -0.625 -0.135 0.343 11 c C -0.319 173.457 174.090 -0.525 0.000 1.188 11 c CA -1.191 54.822 56.329 -0.527 0.000 1.992 11 c CB 2.223 44.603 42.510 -0.216 0.000 2.358 11 c HN 0.414 8.465 8.230 -0.298 0.000 0.518 12 F N 0.646 120.596 119.950 -0.000 0.000 2.575 12 F HA 0.527 5.054 4.527 -0.000 0.000 0.330 12 F C -1.024 174.776 175.800 -0.000 0.000 1.056 12 F CA -3.402 54.598 58.000 -0.000 0.000 0.964 12 F CB -0.159 38.841 39.000 -0.000 0.000 1.258 12 F HN 0.700 8.862 8.300 -0.230 0.000 0.484 13 P HA -0.129 4.342 4.420 0.085 0.000 0.228 13 P C -1.680 175.677 177.300 0.095 0.000 1.151 13 P CA 1.303 64.470 63.100 0.112 0.000 0.770 13 P CB -0.457 31.291 31.700 0.080 0.000 0.786 14 D N 0.000 120.478 120.400 0.130 0.000 6.856 14 D HA 0.000 4.676 4.640 0.061 0.000 0.175 14 D CA 0.000 54.055 54.000 0.091 0.000 0.868 14 D CB 0.000 40.865 40.800 0.108 0.000 0.688 14 D HN 0.000 8.420 8.370 0.205 0.073 0.683