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 1p5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVFKRLEK SFSKIQNDK 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 A HA 0.000 4.329 4.320 0.015 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 K N 2.220 122.633 120.400 0.022 0.000 3.173 2 K HA 0.033 4.377 4.320 0.040 0.000 0.255 2 K C -1.008 175.622 176.600 0.051 0.000 1.235 2 K CA -0.121 56.187 56.287 0.035 0.000 1.250 2 K CB -0.933 31.582 32.500 0.026 0.000 1.382 2 K HN 0.419 8.677 8.250 0.014 0.000 0.421 3 K N -2.196 118.239 120.400 0.057 0.000 2.478 3 K HA 0.080 4.456 4.320 0.093 0.000 0.205 3 K C 0.604 177.274 176.600 0.117 0.000 1.033 3 K CA -0.629 55.706 56.287 0.080 0.000 1.091 3 K CB -0.316 32.211 32.500 0.045 0.000 0.844 3 K HN -0.375 7.812 8.250 0.046 0.091 0.507 4 V N 3.301 123.276 119.914 0.101 0.000 2.828 4 V HA -0.355 3.802 4.120 0.062 0.000 0.260 4 V C 1.047 177.204 176.094 0.104 0.000 1.101 4 V CA 1.496 63.844 62.300 0.079 0.000 1.123 4 V CB -0.486 31.366 31.823 0.047 0.000 0.704 4 V HN -0.014 8.165 8.190 0.087 0.063 0.493 5 F N 0.473 120.421 119.950 -0.003 0.000 2.176 5 F HA -0.549 3.972 4.527 -0.010 0.000 0.301 5 F C 1.368 177.169 175.800 0.001 0.000 1.071 5 F CA 3.458 61.453 58.000 -0.007 0.000 1.289 5 F CB -0.403 38.588 39.000 -0.016 0.000 1.028 5 F HN -0.192 8.208 8.300 0.278 0.067 0.494 6 K N -1.134 119.403 120.400 0.229 0.000 2.026 6 K HA -0.457 3.985 4.320 0.204 0.000 0.208 6 K C 2.350 178.983 176.600 0.055 0.000 1.048 6 K CA 3.950 60.325 56.287 0.147 0.000 0.929 6 K CB -0.278 32.286 32.500 0.108 0.000 0.713 6 K HN -0.142 8.203 8.250 0.225 0.040 0.439 7 R N -0.803 119.714 120.500 0.028 0.000 2.081 7 R HA -0.293 4.055 4.340 0.012 0.000 0.235 7 R C 2.567 178.847 176.300 -0.033 0.000 1.131 7 R CA 3.239 59.341 56.100 0.003 0.000 0.960 7 R CB -0.109 30.193 30.300 0.003 0.000 0.856 7 R HN -0.123 8.082 8.270 0.044 0.091 0.436 8 L N -1.260 119.905 121.223 -0.097 0.000 2.046 8 L HA -0.329 3.955 4.340 -0.094 0.000 0.208 8 L C 1.944 178.715 176.870 -0.164 0.000 1.077 8 L CA 3.044 57.782 54.840 -0.171 0.000 0.747 8 L CB -0.099 41.755 42.059 -0.341 0.000 0.896 8 L HN -0.369 7.735 8.230 -0.092 0.070 0.432 9 E N -0.594 119.485 120.200 -0.202 0.000 2.204 9 E HA -0.393 3.897 4.350 -0.101 0.000 0.195 9 E C 2.418 179.043 176.600 0.042 0.000 0.990 9 E CA 3.121 59.481 56.400 -0.067 0.000 0.821 9 E CB -0.273 29.469 29.700 0.070 0.000 0.750 9 E HN 0.581 8.611 8.360 -0.217 0.200 0.477 10 K N -0.929 119.485 120.400 0.024 0.000 2.062 10 K HA -0.235 4.110 4.320 0.041 0.000 0.205 10 K C 2.502 179.120 176.600 0.030 0.000 1.051 10 K CA 2.763 59.069 56.287 0.031 0.000 0.941 10 K CB -0.191 32.321 32.500 0.020 0.000 0.719 10 K HN -0.278 7.817 8.250 0.000 0.155 0.440 11 S N 0.280 115.996 115.700 0.027 0.000 2.387 11 S HA -0.220 4.249 4.470 -0.001 0.000 0.226 11 S C 1.886 176.505 174.600 0.032 0.000 1.026 11 S CA 3.448 61.660 58.200 0.021 0.000 0.972 11 S CB 0.160 63.372 63.200 0.019 0.000 0.814 11 S HN -0.606 7.622 8.310 0.015 0.091 0.477 12 F N 1.267 121.179 119.950 -0.064 0.000 2.512 12 F HA -0.008 4.492 4.527 -0.045 0.000 0.296 12 F C 0.831 176.614 175.800 -0.029 0.000 1.110 12 F CA 2.123 60.091 58.000 -0.053 0.000 1.446 12 F CB 0.962 39.916 39.000 -0.077 0.000 1.092 12 F HN -0.295 8.117 8.300 0.186 0.000 0.554 13 S N 0.338 116.122 115.700 0.139 0.000 2.387 13 S HA -0.425 4.123 4.470 0.131 0.000 0.230 13 S C 1.707 176.317 174.600 0.017 0.000 1.035 13 S CA 4.192 62.445 58.200 0.089 0.000 1.014 13 S CB -0.280 62.960 63.200 0.067 0.000 0.836 13 S HN 0.187 8.354 8.310 0.133 0.222 0.466 14 K N 0.683 121.067 120.400 -0.026 0.000 2.097 14 K HA -0.233 4.069 4.320 -0.031 0.000 0.206 14 K C 2.280 178.824 176.600 -0.094 0.000 1.049 14 K CA 2.930 59.184 56.287 -0.054 0.000 0.933 14 K CB -0.291 32.170 32.500 -0.063 0.000 0.717 14 K HN -0.746 7.477 8.250 -0.020 0.015 0.442 15 I N -2.098 118.363 120.570 -0.181 0.000 2.394 15 I HA -0.239 4.184 4.170 -0.195 -0.370 0.251 15 I C 1.279 177.326 176.117 -0.117 0.000 1.136 15 I CA 2.206 63.362 61.300 -0.240 0.000 1.425 15 I CB -0.622 37.034 38.000 -0.573 0.000 1.079 15 I HN -0.461 7.493 8.210 -0.220 0.124 0.425 16 Q N -2.209 117.569 119.800 -0.038 0.000 2.170 16 Q HA -0.342 4.025 4.340 0.045 0.000 0.203 16 Q C 2.551 178.557 176.000 0.009 0.000 0.976 16 Q CA 3.428 59.248 55.803 0.029 0.000 0.858 16 Q CB -0.196 28.590 28.738 0.080 0.000 0.907 16 Q HN -0.496 7.633 8.270 -0.031 0.123 0.433 17 N N -1.280 117.416 118.700 -0.007 0.000 2.171 17 N HA -0.169 4.573 4.740 0.002 0.000 0.184 17 N C 1.066 176.566 175.510 -0.016 0.000 1.021 17 N CA 1.999 55.044 53.050 -0.007 0.000 0.854 17 N CB 0.285 38.766 38.487 -0.010 0.000 0.994 17 N HN -0.651 7.598 8.380 -0.017 0.121 0.426 18 D N -1.892 118.489 120.400 -0.032 0.000 2.889 18 D HA 0.105 4.731 4.640 -0.024 0.000 0.243 18 D C -0.121 176.159 176.300 -0.034 0.000 1.270 18 D CA -0.899 53.081 54.000 -0.034 0.000 0.838 18 D CB -0.936 39.836 40.800 -0.046 0.000 1.040 18 D HN -0.606 7.737 8.370 -0.045 0.000 0.480 19 K N 0.000 120.388 120.400 -0.019 0.000 2.780 19 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 19 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 19 K CB 0.000 32.505 32.500 0.008 0.000 1.064 19 K HN 0.000 8.147 8.250 -0.013 0.096 0.543