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 1c5n_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 2.610 111.418 108.800 0.014 0.000 2.196 2 G HA2 -0.277 3.691 3.960 0.012 0.000 0.268 2 G HA3 -0.277 3.689 3.960 0.011 0.000 0.268 2 G C -1.377 173.537 174.900 0.023 0.000 0.975 2 G CA 0.559 45.667 45.100 0.015 0.000 0.648 2 G HN 0.334 8.632 8.290 0.013 0.000 0.538 3 L N 1.029 122.269 121.223 0.029 0.000 2.277 3 L HA 0.102 4.469 4.340 0.045 0.000 0.284 3 L C -1.506 175.397 176.870 0.056 0.000 1.028 3 L CA -1.349 53.516 54.840 0.040 0.000 0.835 3 L CB -0.001 42.077 42.059 0.031 0.000 1.215 3 L HN -0.689 7.482 8.230 0.025 0.073 0.425 4 R N 4.487 125.041 120.500 0.089 0.000 2.347 4 R HA 0.090 4.488 4.340 0.096 0.000 0.304 4 R C -1.094 175.269 176.300 0.105 0.000 1.072 4 R CA -1.420 54.756 56.100 0.126 0.000 0.980 4 R CB -0.890 29.550 30.300 0.234 0.000 0.986 4 R HN 0.132 8.774 8.270 0.095 -0.315 0.448 5 P HA -0.310 4.115 4.420 0.007 0.000 0.217 5 P C -0.579 176.695 177.300 -0.043 0.000 1.158 5 P CA 2.816 65.923 63.100 0.012 0.000 0.887 5 P CB -0.323 31.381 31.700 0.007 0.000 0.792 6 L N -6.780 114.394 121.223 -0.082 0.000 2.592 6 L HA 0.065 4.233 4.340 -0.287 0.000 0.227 6 L C -0.181 176.265 176.870 -0.707 0.000 1.127 6 L CA -0.262 54.358 54.840 -0.365 0.000 0.884 6 L CB -0.500 41.293 42.059 -0.445 0.000 1.065 6 L HN -0.355 7.871 8.230 0.017 0.014 0.457 7 F N -2.910 117.040 119.950 -0.000 0.000 1.997 7 F HA -0.133 4.438 4.527 -0.000 -0.044 0.217 7 F C 1.050 176.850 175.800 -0.000 0.000 1.228 7 F CA 1.674 59.674 58.000 -0.000 0.000 1.297 7 F CB 0.816 39.816 39.000 -0.000 0.000 1.821 7 F HN -0.469 7.703 8.300 0.079 0.175 0.270 8 E N 0.290 120.616 120.200 0.210 0.000 2.108 8 E HA -0.402 4.007 4.350 0.097 0.000 0.203 8 E C 2.303 178.938 176.600 0.058 0.000 1.022 8 E CA 3.829 60.292 56.400 0.104 0.000 0.823 8 E CB -0.938 28.811 29.700 0.082 0.000 0.744 8 E HN 0.364 8.898 8.360 0.290 0.000 0.456 9 K N -1.949 118.478 120.400 0.045 0.000 2.281 9 K HA -0.199 4.131 4.320 0.017 0.000 0.203 9 K C 1.511 178.110 176.600 -0.002 0.000 1.046 9 K CA 2.145 58.441 56.287 0.016 0.000 0.938 9 K CB -0.215 32.289 32.500 0.008 0.000 0.737 9 K HN -0.547 7.741 8.250 0.063 0.000 0.458 10 K N -3.704 116.688 120.400 -0.013 0.000 2.374 10 K HA 0.124 4.429 4.320 -0.024 0.000 0.202 10 K C -0.463 176.130 176.600 -0.011 0.000 1.040 10 K CA -0.683 55.586 56.287 -0.030 0.000 1.085 10 K CB 0.693 33.148 32.500 -0.075 0.000 0.873 10 K HN -0.307 7.779 8.250 -0.007 0.160 0.539 11 S N -1.556 114.153 115.700 0.014 0.000 3.698 11 S HA -0.415 4.080 4.470 0.043 0.000 0.338 11 S C -1.110 173.514 174.600 0.040 0.000 1.089 11 S CA 1.249 59.467 58.200 0.030 0.000 0.991 11 S CB -1.409 61.800 63.200 0.016 0.000 0.909 11 S HN -0.191 7.924 8.310 0.023 0.208 0.485 12 L N -0.556 120.702 121.223 0.059 0.000 2.334 12 L HA 0.224 4.604 4.340 0.067 0.000 0.273 12 L C -0.864 176.155 176.870 0.249 0.000 1.013 12 L CA -0.780 54.113 54.840 0.088 0.000 0.816 12 L CB 1.629 43.669 42.059 -0.032 0.000 1.278 12 L HN -0.101 8.039 8.230 0.061 0.127 0.431 13 E N 1.069 121.407 120.200 0.230 0.000 2.819 13 E HA 0.060 4.526 4.350 0.193 0.000 0.241 13 E C 0.381 177.113 176.600 0.220 0.000 0.987 13 E CA -1.236 55.283 56.400 0.199 0.000 1.024 13 E CB 1.297 31.049 29.700 0.086 0.000 1.448 13 E HN 0.128 8.585 8.360 0.162 0.000 0.484 14 G N -0.608 108.191 108.800 -0.001 0.000 2.758 14 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.686 14 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.686 14 G C -0.773 174.127 174.900 0.001 0.000 1.389 14 G CA -0.287 44.813 45.100 -0.001 0.000 0.845 14 G HN 0.051 8.340 8.290 -0.002 0.000 0.572 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 8.271 8.270 0.001 0.000 0.535