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 2np0_1_B DATA FIRST_RESID 45 DATA SEQUENCE DMFAKLKEKF FNEIN 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.368 176.300 0.114 0.000 2.045 45 D CA 0.000 54.037 54.000 0.062 0.000 0.868 45 D CB 0.000 40.809 40.800 0.014 0.000 0.688 46 M N 3.791 123.460 119.600 0.114 0.000 3.237 46 M HA 0.287 4.767 4.480 0.000 0.000 0.266 46 M C -0.539 175.861 176.300 0.167 0.000 1.456 46 M CA 0.070 55.440 55.300 0.116 0.000 1.593 46 M CB -0.256 32.386 32.600 0.070 0.000 1.129 46 M HN 0.438 nan 8.290 nan 0.000 0.547 47 F N 1.054 121.019 119.950 0.025 0.000 2.640 47 F HA 0.387 4.914 4.527 0.000 0.000 0.285 47 F C 1.758 177.588 175.800 0.049 0.000 1.031 47 F CA 0.764 58.780 58.000 0.028 0.000 1.240 47 F CB 0.133 39.145 39.000 0.019 0.000 1.011 47 F HN 0.405 nan 8.300 nan 0.000 0.656 48 A N 1.031 124.047 122.820 0.327 0.000 1.940 48 A HA -0.225 4.095 4.320 0.000 0.000 0.219 48 A C 2.039 179.676 177.584 0.088 0.000 1.176 48 A CA 2.046 54.205 52.037 0.204 0.000 0.631 48 A CB -0.753 18.356 19.000 0.182 0.000 0.814 48 A HN 0.390 nan 8.150 nan 0.000 0.446 49 K N -0.002 120.438 120.400 0.067 0.000 2.034 49 K HA -0.164 4.156 4.320 0.000 0.000 0.214 49 K C 1.692 178.291 176.600 -0.001 0.000 1.051 49 K CA 2.080 58.387 56.287 0.033 0.000 0.931 49 K CB -0.614 31.905 32.500 0.032 0.000 0.715 49 K HN 0.468 nan 8.250 nan 0.000 0.446 50 L N 0.241 121.415 121.223 -0.082 0.000 2.027 50 L HA -0.132 4.208 4.340 0.000 0.000 0.206 50 L C 2.464 179.273 176.870 -0.102 0.000 1.074 50 L CA 1.437 56.192 54.840 -0.142 0.000 0.745 50 L CB -0.417 41.472 42.059 -0.283 0.000 0.898 50 L HN 0.158 nan 8.230 nan 0.000 0.433 51 K N -0.113 120.191 120.400 -0.159 0.000 2.032 51 K HA -0.251 4.069 4.320 0.000 0.000 0.218 51 K C 2.133 178.963 176.600 0.383 0.000 1.054 51 K CA 1.857 58.212 56.287 0.112 0.000 0.941 51 K CB -0.165 32.492 32.500 0.261 0.000 0.720 51 K HN 0.208 nan 8.250 nan 0.000 0.449 52 E N 0.795 121.156 120.200 0.267 0.000 2.085 52 E HA -0.192 4.158 4.350 0.000 0.000 0.194 52 E C 1.877 178.594 176.600 0.195 0.000 0.994 52 E CA 1.259 57.806 56.400 0.244 0.000 0.801 52 E CB -0.084 29.683 29.700 0.111 0.000 0.743 52 E HN 0.301 nan 8.360 nan 0.000 0.453 53 K N -0.145 120.329 120.400 0.122 0.000 2.057 53 K HA -0.130 4.190 4.320 0.000 0.000 0.207 53 K C 2.126 178.774 176.600 0.080 0.000 1.049 53 K CA 0.990 57.322 56.287 0.076 0.000 0.931 53 K CB -0.343 32.182 32.500 0.042 0.000 0.714 53 K HN 0.089 nan 8.250 nan 0.000 0.440 54 F N 1.016 120.931 119.950 -0.058 0.000 2.102 54 F HA -0.179 4.349 4.527 0.000 0.000 0.298 54 F C 1.762 177.469 175.800 -0.155 0.000 1.105 54 F CA 1.387 59.292 58.000 -0.159 0.000 1.239 54 F CB -0.499 38.325 39.000 -0.294 0.000 0.991 54 F HN -0.116 nan 8.300 nan 0.000 0.474 55 F N 0.737 120.576 119.950 -0.184 0.000 2.269 55 F HA -0.174 4.353 4.527 0.000 0.000 0.301 55 F C 2.286 177.949 175.800 -0.229 0.000 1.082 55 F CA 1.317 59.154 58.000 -0.272 0.000 1.360 55 F CB -0.570 38.389 39.000 -0.068 0.000 1.041 55 F HN 0.077 nan 8.300 nan 0.000 0.512 56 N N -0.149 118.555 118.700 0.007 0.000 2.415 56 N HA -0.111 4.629 4.740 0.000 0.000 0.176 56 N C 1.778 177.240 175.510 -0.079 0.000 1.042 56 N CA 0.587 53.625 53.050 -0.021 0.000 0.902 56 N CB -0.003 38.491 38.487 0.011 0.000 0.986 56 N HN 0.281 nan 8.380 nan 0.000 0.447 57 E N 1.820 121.939 120.200 -0.135 0.000 2.047 57 E HA -0.088 4.262 4.350 0.000 0.000 0.191 57 E C 1.997 178.478 176.600 -0.199 0.000 0.987 57 E CA 0.902 57.216 56.400 -0.143 0.000 0.799 57 E CB -0.184 29.446 29.700 -0.117 0.000 0.752 57 E HN 0.504 nan 8.360 nan 0.000 0.449 58 I N -1.736 118.617 120.570 -0.361 0.000 2.928 58 I HA 0.065 4.235 4.170 0.000 0.000 0.266 58 I C 0.678 176.694 176.117 -0.168 0.000 1.234 58 I CA 0.226 61.336 61.300 -0.317 0.000 1.483 58 I CB -0.113 37.571 38.000 -0.528 0.000 1.097 58 I HN -0.103 nan 8.210 nan 0.000 0.455 59 N N 0.000 118.625 118.700 -0.125 0.000 0.000 59 N HA 0.000 4.740 4.740 0.000 0.000 0.000 59 N CA 0.000 53.014 53.050 -0.060 0.000 0.000 59 N CB 0.000 38.471 38.487 -0.026 0.000 0.000 59 N HN 0.000 nan 8.380 nan 0.000 0.000