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 1ed3_1_C DATA FIRST_RESID 1 DATA SEQUENCE ILFPSSERLI SNR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.138 176.117 0.035 0.000 1.063 1 I CA 0.000 61.312 61.300 0.020 0.000 1.566 1 I CB 0.000 38.006 38.000 0.010 0.000 1.214 2 L N 2.578 123.816 121.223 0.025 0.000 2.503 2 L HA 0.018 4.358 4.340 0.000 0.000 0.287 2 L C 1.338 178.249 176.870 0.070 0.000 1.252 2 L CA 0.213 55.078 54.840 0.042 0.000 0.835 2 L CB -0.026 42.035 42.059 0.004 0.000 1.099 2 L HN 0.746 nan 8.230 nan 0.000 0.516 3 F N 3.430 123.380 119.950 -0.000 0.000 2.008 3 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 3 F C -1.175 174.625 175.800 -0.000 0.000 1.156 3 F CA 0.294 58.294 58.000 -0.000 0.000 1.191 3 F CB -2.037 36.963 39.000 -0.000 0.000 0.955 3 F HN 0.281 nan 8.300 nan 0.000 0.497 4 P HA 0.080 nan 4.420 nan 0.000 0.264 4 P C 0.434 177.547 177.300 -0.310 0.000 1.229 4 P CA 0.775 63.352 63.100 -0.872 0.000 0.780 4 P CB 0.682 31.900 31.700 -0.804 0.000 0.808 5 S N 1.018 116.622 115.700 -0.160 0.000 2.561 5 S HA 0.077 4.547 4.470 0.000 0.000 0.225 5 S C 0.683 175.238 174.600 -0.075 0.000 0.977 5 S CA 0.352 58.510 58.200 -0.071 0.000 0.926 5 S CB -0.189 63.001 63.200 -0.017 0.000 0.769 5 S HN 0.322 nan 8.310 nan 0.000 0.533 6 S N 0.938 116.573 115.700 -0.109 0.000 2.651 6 S HA 0.434 4.904 4.470 0.000 0.000 0.279 6 S C -0.923 173.609 174.600 -0.114 0.000 1.148 6 S CA -1.052 57.097 58.200 -0.085 0.000 0.837 6 S CB 1.645 64.810 63.200 -0.059 0.000 1.138 6 S HN 0.586 nan 8.310 nan 0.000 0.478 7 E N 0.524 120.675 120.200 -0.082 0.000 2.312 7 E HA 0.494 4.844 4.350 0.000 0.000 0.259 7 E C -0.566 175.991 176.600 -0.071 0.000 1.122 7 E CA -0.746 55.605 56.400 -0.083 0.000 0.922 7 E CB 0.463 30.129 29.700 -0.058 0.000 1.109 7 E HN 0.659 nan 8.360 nan 0.000 0.442 8 R N -0.681 119.781 120.500 -0.064 0.000 3.951 8 R HA -0.173 4.168 4.340 0.000 0.000 0.352 8 R C 0.734 177.007 176.300 -0.046 0.000 1.178 8 R CA 0.746 56.819 56.100 -0.045 0.000 0.949 8 R CB -1.806 28.476 30.300 -0.030 0.000 1.452 8 R HN 0.577 nan 8.270 nan 0.000 0.540 9 L N 0.104 121.277 121.223 -0.083 0.000 2.693 9 L HA 0.309 4.649 4.340 0.000 0.000 0.235 9 L C 0.743 177.585 176.870 -0.046 0.000 1.127 9 L CA -0.022 54.774 54.840 -0.074 0.000 0.914 9 L CB 0.360 42.338 42.059 -0.134 0.000 1.193 9 L HN 0.092 nan 8.230 nan 0.000 0.502 10 I N -0.499 120.035 120.570 -0.060 0.000 2.472 10 I HA 0.123 4.293 4.170 0.000 0.000 0.290 10 I C 0.166 176.314 176.117 0.052 0.000 1.016 10 I CA 0.140 61.452 61.300 0.019 0.000 1.348 10 I CB 1.509 39.502 38.000 -0.011 0.000 1.417 10 I HN -0.061 nan 8.210 nan 0.000 0.521 11 S N 4.250 120.004 115.700 0.091 0.000 2.473 11 S HA 0.370 4.840 4.470 0.000 0.000 0.307 11 S C -0.355 174.276 174.600 0.052 0.000 1.094 11 S CA -0.792 57.445 58.200 0.062 0.000 1.070 11 S CB 1.186 64.425 63.200 0.064 0.000 1.019 11 S HN 0.527 nan 8.310 nan 0.000 0.480 12 N N 1.304 120.025 118.700 0.034 0.000 2.371 12 N HA 0.235 4.975 4.740 0.000 0.000 0.243 12 N C 0.489 176.014 175.510 0.026 0.000 1.287 12 N CA 0.036 53.102 53.050 0.028 0.000 0.911 12 N CB 0.484 38.982 38.487 0.019 0.000 1.142 12 N HN 0.459 nan 8.380 nan 0.000 0.451 13 R N 0.000 120.513 120.500 0.022 0.000 0.000 13 R HA 0.000 4.340 4.340 0.000 0.000 0.000 13 R CA 0.000 56.110 56.100 0.017 0.000 0.000 13 R CB 0.000 30.309 30.300 0.016 0.000 0.000 13 R HN 0.000 nan 8.270 nan 0.000 0.000