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 1tt5_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIKLFSLKQQ KKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 I N 0.723 121.303 120.570 0.017 0.000 2.193 2 I HA -0.020 4.150 4.170 0.000 0.000 0.240 2 I C 0.993 177.125 176.117 0.025 0.000 1.084 2 I CA 1.608 62.919 61.300 0.018 0.000 1.365 2 I CB -0.447 37.562 38.000 0.014 0.000 1.064 2 I HN 0.612 nan 8.210 nan 0.000 0.410 3 K N 0.944 121.365 120.400 0.035 0.000 2.207 3 K HA 0.360 4.680 4.320 0.000 0.000 0.255 3 K C -0.912 175.730 176.600 0.069 0.000 0.941 3 K CA -0.735 55.580 56.287 0.047 0.000 0.825 3 K CB 1.994 34.526 32.500 0.053 0.000 1.119 3 K HN -0.149 nan 8.250 nan 0.000 0.430 4 L N 3.722 124.985 121.223 0.067 0.000 2.418 4 L HA 0.423 4.763 4.340 0.000 0.000 0.265 4 L C -0.953 176.002 176.870 0.140 0.000 1.143 4 L CA 0.037 54.928 54.840 0.085 0.000 0.809 4 L CB 0.644 42.729 42.059 0.044 0.000 1.124 4 L HN 0.618 nan 8.230 nan 0.000 0.456 5 F N 2.831 122.781 119.950 -0.000 0.000 2.508 5 F HA 0.669 5.196 4.527 -0.000 0.000 0.325 5 F C -0.411 175.389 175.800 -0.000 0.000 1.090 5 F CA -0.213 57.786 58.000 -0.000 0.000 0.945 5 F CB 1.850 40.850 39.000 -0.000 0.000 1.156 5 F HN 0.403 nan 8.300 nan 0.000 0.463 6 S N 5.779 120.830 115.700 -1.081 0.000 2.575 6 S HA 0.571 5.041 4.470 0.000 0.000 0.278 6 S C -1.745 172.227 174.600 -1.047 0.000 1.139 6 S CA -0.624 57.109 58.200 -0.778 0.000 0.954 6 S CB 1.096 64.081 63.200 -0.359 0.000 1.054 6 S HN 0.768 nan 8.310 nan 0.000 0.483 7 L N 5.058 125.924 121.223 -0.594 0.000 2.331 7 L HA 0.493 4.833 4.340 0.000 0.000 0.278 7 L C -0.022 176.749 176.870 -0.164 0.000 1.106 7 L CA 0.196 54.866 54.840 -0.283 0.000 0.824 7 L CB 0.470 42.525 42.059 -0.006 0.000 1.142 7 L HN 0.609 nan 8.230 nan 0.000 0.443 8 K N 4.591 124.926 120.400 -0.109 0.000 2.379 8 K HA 0.082 4.402 4.320 0.000 0.000 0.284 8 K C -0.208 176.372 176.600 -0.034 0.000 1.044 8 K CA 0.172 56.419 56.287 -0.067 0.000 0.974 8 K CB 0.409 32.884 32.500 -0.040 0.000 0.962 8 K HN 0.604 nan 8.250 nan 0.000 0.474 9 Q N 3.183 122.963 119.800 -0.034 0.000 3.170 9 Q HA 0.041 4.381 4.340 0.000 0.000 0.346 9 Q C -0.338 175.655 176.000 -0.012 0.000 1.333 9 Q CA 0.138 55.929 55.803 -0.018 0.000 0.958 9 Q CB 0.363 29.089 28.738 -0.020 0.000 1.600 9 Q HN 0.378 nan 8.270 nan 0.000 0.482 10 Q N 0.594 120.389 119.800 -0.008 0.000 2.544 10 Q HA 0.335 4.675 4.340 0.000 0.000 0.291 10 Q C -0.680 175.322 176.000 0.002 0.000 1.068 10 Q CA -0.816 54.985 55.803 -0.004 0.000 0.785 10 Q CB 2.098 30.832 28.738 -0.006 0.000 1.481 10 Q HN 0.268 nan 8.270 nan 0.000 0.430 11 K N 0.404 120.806 120.400 0.003 0.000 2.138 11 K HA 0.366 4.686 4.320 0.000 0.000 0.251 11 K C -0.300 176.306 176.600 0.009 0.000 1.015 11 K CA -0.461 55.830 56.287 0.007 0.000 0.917 11 K CB 0.980 33.483 32.500 0.005 0.000 1.021 11 K HN 0.257 nan 8.250 nan 0.000 0.485 12 K N 0.488 120.895 120.400 0.012 0.000 2.102 12 K HA 0.118 4.438 4.320 0.000 0.000 0.244 12 K C 0.640 177.247 176.600 0.011 0.000 1.021 12 K CA -0.038 56.258 56.287 0.014 0.000 0.913 12 K CB 0.627 33.137 32.500 0.017 0.000 1.062 12 K HN 0.797 nan 8.250 nan 0.000 0.485 13 E N 0.000 120.207 120.200 0.011 0.000 0.000 13 E HA 0.000 4.350 4.350 0.000 0.000 0.000 13 E CA 0.000 56.405 56.400 0.009 0.000 0.000 13 E CB 0.000 29.705 29.700 0.009 0.000 0.000 13 E HN 0.000 nan 8.360 nan 0.000 0.000