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 1ype_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.403 110.211 108.800 0.014 0.000 2.184 2 G HA2 -0.187 3.776 3.960 0.004 0.000 0.264 2 G HA3 -0.187 3.776 3.960 0.004 0.000 0.264 2 G C -0.325 174.588 174.900 0.021 0.000 0.975 2 G CA 0.657 45.765 45.100 0.014 0.000 0.642 2 G HN 1.406 nan 8.290 nan 0.000 0.536 3 L N 0.987 122.227 121.223 0.028 0.000 2.276 3 L HA 0.508 4.850 4.340 0.004 0.000 0.286 3 L C 0.809 177.712 176.870 0.056 0.000 1.024 3 L CA -0.916 53.948 54.840 0.040 0.000 0.826 3 L CB 1.202 43.279 42.059 0.031 0.000 1.211 3 L HN 0.075 nan 8.230 nan 0.000 0.422 4 R N 3.709 124.262 120.500 0.089 0.000 2.340 4 R HA 0.178 4.520 4.340 0.004 0.000 0.300 4 R C -1.628 174.737 176.300 0.108 0.000 1.069 4 R CA -1.594 54.581 56.100 0.125 0.000 0.984 4 R CB 0.682 31.113 30.300 0.218 0.000 1.003 4 R HN 0.301 nan 8.270 nan 0.000 0.459 5 P HA -0.185 nan 4.420 nan 0.000 0.216 5 P C 0.589 177.875 177.300 -0.023 0.000 1.150 5 P CA 1.377 64.490 63.100 0.021 0.000 0.843 5 P CB 0.229 31.937 31.700 0.013 0.000 0.787 6 L N -4.090 117.108 121.223 -0.042 0.000 2.628 6 L HA 0.168 4.510 4.340 0.004 0.000 0.229 6 L C 1.022 177.480 176.870 -0.686 0.000 1.137 6 L CA 0.220 54.871 54.840 -0.315 0.000 0.909 6 L CB -0.103 41.743 42.059 -0.354 0.000 1.137 6 L HN -0.027 nan 8.230 nan 0.000 0.470 7 F N -1.063 118.887 119.950 -0.000 0.000 1.948 7 F HA 0.122 4.649 4.527 -0.000 0.000 0.221 7 F C 2.020 177.820 175.800 -0.000 0.000 1.234 7 F CA -0.358 57.642 58.000 -0.000 0.000 1.301 7 F CB -0.074 38.926 39.000 -0.000 0.000 1.848 7 F HN -0.307 nan 8.300 nan 0.000 0.260 8 E N 1.209 121.533 120.200 0.207 0.000 2.130 8 E HA -0.164 4.189 4.350 0.004 0.000 0.196 8 E C 1.741 178.377 176.600 0.060 0.000 0.998 8 E CA 1.406 57.870 56.400 0.106 0.000 0.806 8 E CB -0.208 29.539 29.700 0.080 0.000 0.738 8 E HN 0.204 nan 8.360 nan 0.000 0.459 9 K N 0.344 120.773 120.400 0.048 0.000 2.211 9 K HA -0.076 4.247 4.320 0.004 0.000 0.203 9 K C 1.407 178.010 176.600 0.004 0.000 1.050 9 K CA 0.938 57.237 56.287 0.020 0.000 0.945 9 K CB 0.011 32.519 32.500 0.013 0.000 0.732 9 K HN 0.081 nan 8.250 nan 0.000 0.451 10 K N 0.346 120.741 120.400 -0.009 0.000 2.358 10 K HA 0.082 4.405 4.320 0.004 0.000 0.197 10 K C 0.209 176.802 176.600 -0.012 0.000 1.025 10 K CA -0.046 56.224 56.287 -0.028 0.000 1.104 10 K CB 0.611 33.066 32.500 -0.075 0.000 0.855 10 K HN -0.106 nan 8.250 nan 0.000 0.531 11 S N 1.134 116.844 115.700 0.016 0.000 3.614 11 S HA -0.148 4.325 4.470 0.004 0.000 0.360 11 S C -0.277 174.345 174.600 0.036 0.000 1.023 11 S CA 0.256 58.474 58.200 0.030 0.000 1.114 11 S CB -1.181 62.030 63.200 0.018 0.000 0.907 11 S HN 0.256 nan 8.310 nan 0.000 0.470 12 L N 1.119 122.374 121.223 0.054 0.000 2.334 12 L HA 0.605 4.948 4.340 0.004 0.000 0.276 12 L C 0.712 177.732 176.870 0.250 0.000 1.014 12 L CA -0.760 54.129 54.840 0.083 0.000 0.815 12 L CB 1.575 43.607 42.059 -0.045 0.000 1.268 12 L HN 0.319 nan 8.230 nan 0.000 0.428 13 E N 2.169 122.504 120.200 0.224 0.000 2.446 13 E HA 0.618 4.970 4.350 0.004 0.000 0.251 13 E C -0.790 175.962 176.600 0.254 0.000 1.087 13 E CA -0.745 55.777 56.400 0.204 0.000 0.937 13 E CB 2.345 32.099 29.700 0.091 0.000 1.254 13 E HN 0.481 nan 8.360 nan 0.000 0.479 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 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