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 3cii_1_C DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLFL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.088 176.094 -0.010 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 M N 2.578 122.171 119.600 -0.012 0.000 2.471 2 M HA 0.966 5.446 4.480 -0.000 0.000 0.309 2 M C 0.534 176.823 176.300 -0.017 0.000 1.186 2 M CA -0.033 55.258 55.300 -0.015 0.000 1.008 2 M CB 1.503 34.093 32.600 -0.017 0.000 1.551 2 M HN 1.657 nan 8.290 nan 0.000 0.477 3 A N 2.205 125.013 122.820 -0.020 0.000 2.584 3 A HA 0.218 4.538 4.320 -0.000 0.000 0.239 3 A C -1.418 176.150 177.584 -0.027 0.000 1.043 3 A CA -0.895 51.129 52.037 -0.023 0.000 0.756 3 A CB -0.986 17.999 19.000 -0.026 0.000 0.963 3 A HN 0.794 nan 8.150 nan 0.000 0.511 4 P HA 0.060 nan 4.420 nan 0.000 0.245 4 P C 0.141 177.419 177.300 -0.036 0.000 1.212 4 P CA 0.644 63.728 63.100 -0.026 0.000 0.774 4 P CB 0.108 31.796 31.700 -0.019 0.000 0.999 5 R N -1.072 119.401 120.500 -0.045 0.000 2.633 5 R HA 0.381 4.721 4.340 -0.000 0.000 0.256 5 R C -0.904 175.351 176.300 -0.075 0.000 1.131 5 R CA -0.248 55.814 56.100 -0.062 0.000 0.994 5 R CB 0.983 31.256 30.300 -0.044 0.000 1.261 5 R HN -0.192 nan 8.270 nan 0.000 0.446 6 T N 2.749 117.232 114.554 -0.118 0.000 2.797 6 T HA 0.534 4.884 4.350 -0.000 0.000 0.267 6 T C -0.292 174.323 174.700 -0.142 0.000 0.986 6 T CA -0.822 61.203 62.100 -0.125 0.000 0.999 6 T CB 0.672 69.449 68.868 -0.152 0.000 1.508 6 T HN 0.290 nan 8.240 nan 0.000 0.595 7 L N 0.547 121.691 121.223 -0.131 0.000 2.334 7 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 7 L C -1.088 175.704 176.870 -0.130 0.000 1.014 7 L CA -0.841 53.947 54.840 -0.088 0.000 0.815 7 L CB 1.323 43.370 42.059 -0.020 0.000 1.268 7 L HN 0.561 nan 8.230 nan 0.000 0.428 8 F N 3.312 123.262 119.950 -0.000 0.000 2.413 8 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 8 F C 0.585 176.385 175.800 -0.000 0.000 1.122 8 F CA -0.454 57.546 58.000 -0.000 0.000 1.160 8 F CB 0.713 39.713 39.000 -0.000 0.000 1.146 8 F HN 0.253 nan 8.300 nan 0.000 0.514 9 L N 0.000 121.336 121.223 0.188 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.904 54.840 0.106 0.000 0.813 9 L CB 0.000 42.100 42.059 0.068 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502