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 1ai8_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 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 1.357 110.167 108.800 0.016 0.000 2.162 2 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.260 2 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.260 2 G C -0.395 174.519 174.900 0.025 0.000 0.976 2 G CA 0.626 45.736 45.100 0.017 0.000 0.655 2 G HN 1.407 nan 8.290 nan 0.000 0.533 3 L N 0.776 122.017 121.223 0.030 0.000 2.318 3 L HA 0.494 4.833 4.340 -0.001 0.000 0.277 3 L C 0.789 177.691 176.870 0.054 0.000 1.008 3 L CA -0.951 53.913 54.840 0.040 0.000 0.846 3 L CB 1.338 43.415 42.059 0.030 0.000 1.220 3 L HN 0.076 nan 8.230 nan 0.000 0.423 4 R N 3.662 124.214 120.500 0.086 0.000 2.442 4 R HA 0.130 4.469 4.340 -0.001 0.000 0.291 4 R C -1.580 174.771 176.300 0.085 0.000 1.069 4 R CA -1.470 54.701 56.100 0.119 0.000 1.022 4 R CB 0.651 31.093 30.300 0.237 0.000 0.976 4 R HN 0.295 nan 8.270 nan 0.000 0.443 5 P HA -0.154 nan 4.420 nan 0.000 0.216 5 P C 0.615 177.885 177.300 -0.050 0.000 1.150 5 P CA 1.336 64.438 63.100 0.002 0.000 0.837 5 P CB 0.246 31.945 31.700 -0.002 0.000 0.786 6 L N -4.412 116.756 121.223 -0.093 0.000 2.529 6 L HA 0.109 4.448 4.340 -0.001 0.000 0.223 6 L C 1.368 177.830 176.870 -0.679 0.000 1.113 6 L CA 0.497 55.118 54.840 -0.365 0.000 0.861 6 L CB -0.145 41.644 42.059 -0.450 0.000 1.012 6 L HN -0.045 nan 8.230 nan 0.000 0.461 7 F N -0.597 119.353 119.950 -0.000 0.000 2.129 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.234 7 F C 2.207 178.007 175.800 -0.000 0.000 1.092 7 F CA -0.129 57.871 58.000 -0.000 0.000 1.242 7 F CB -0.195 38.805 39.000 -0.000 0.000 1.604 7 F HN -0.294 nan 8.300 nan 0.000 0.527 8 E N 0.824 121.144 120.200 0.200 0.000 2.110 8 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 8 E C 1.730 178.363 176.600 0.056 0.000 0.988 8 E CA 1.341 57.803 56.400 0.103 0.000 0.804 8 E CB -0.216 29.531 29.700 0.078 0.000 0.745 8 E HN 0.224 nan 8.360 nan 0.000 0.458 9 K N 0.603 121.028 120.400 0.041 0.000 2.515 9 K HA -0.069 4.250 4.320 -0.001 0.000 0.196 9 K C 0.891 177.489 176.600 -0.004 0.000 1.038 9 K CA 1.012 57.307 56.287 0.014 0.000 0.967 9 K CB 0.206 32.711 32.500 0.007 0.000 0.780 9 K HN -0.068 nan 8.250 nan 0.000 0.483 10 K N -0.540 119.852 120.400 -0.013 0.000 2.402 10 K HA 0.119 4.439 4.320 -0.001 0.000 0.204 10 K C -0.145 176.450 176.600 -0.009 0.000 1.056 10 K CA 0.170 56.440 56.287 -0.029 0.000 1.069 10 K CB 1.054 33.508 32.500 -0.076 0.000 0.888 10 K HN 0.046 nan 8.250 nan 0.000 0.546 11 S N 1.204 116.914 115.700 0.017 0.000 3.682 11 S HA -0.140 4.329 4.470 -0.001 0.000 0.354 11 S C -0.296 174.330 174.600 0.043 0.000 1.034 11 S CA 0.281 58.500 58.200 0.032 0.000 1.084 11 S CB -1.194 62.018 63.200 0.020 0.000 0.903 11 S HN 0.258 nan 8.310 nan 0.000 0.470 12 L N 1.105 122.368 121.223 0.066 0.000 2.334 12 L HA 0.604 4.944 4.340 -0.001 0.000 0.276 12 L C 0.722 177.759 176.870 0.279 0.000 1.014 12 L CA -0.791 54.114 54.840 0.109 0.000 0.815 12 L CB 1.557 43.615 42.059 -0.002 0.000 1.268 12 L HN 0.304 nan 8.230 nan 0.000 0.428 13 E N 2.131 122.468 120.200 0.229 0.000 2.504 13 E HA 0.585 4.935 4.350 -0.001 0.000 0.253 13 E C -0.693 176.017 176.600 0.183 0.000 1.151 13 E CA -0.730 55.777 56.400 0.178 0.000 0.972 13 E CB 2.052 31.796 29.700 0.073 0.000 1.247 13 E HN 0.458 nan 8.360 nan 0.000 0.519 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494