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 3c4m_1_D DATA FIRST_RESID 15 DATA SEQUENCE LNSMERVEWL RKKLQDVHNF 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.873 176.870 0.004 0.000 1.165 15 L CA 0.000 54.842 54.840 0.004 0.000 0.813 15 L CB 0.000 42.062 42.059 0.006 0.000 0.961 16 N N 0.548 119.247 118.700 -0.001 0.000 2.166 16 N HA -0.143 4.597 4.740 0.000 0.000 0.186 16 N C 1.883 177.398 175.510 0.007 0.000 1.019 16 N CA 1.798 54.845 53.050 -0.005 0.000 0.856 16 N CB 0.198 38.677 38.487 -0.014 0.000 0.993 16 N HN 0.427 nan 8.380 nan 0.000 0.426 17 S N 0.909 116.616 115.700 0.012 0.000 2.356 17 S HA -0.079 4.391 4.470 0.000 0.000 0.223 17 S C 1.955 176.576 174.600 0.034 0.000 1.032 17 S CA 0.949 59.162 58.200 0.022 0.000 1.005 17 S CB -0.106 63.105 63.200 0.018 0.000 0.867 17 S HN 0.293 nan 8.310 nan 0.000 0.449 18 M N 0.995 120.612 119.600 0.029 0.000 2.086 18 M HA -0.117 4.363 4.480 0.000 0.000 0.261 18 M C 2.129 178.460 176.300 0.052 0.000 1.067 18 M CA 2.185 57.506 55.300 0.035 0.000 1.116 18 M CB -0.347 32.268 32.600 0.025 0.000 1.348 18 M HN 0.443 nan 8.290 nan 0.000 0.407 19 E N -0.209 120.019 120.200 0.046 0.000 2.051 19 E HA -0.270 4.080 4.350 0.000 0.000 0.192 19 E C 2.177 178.841 176.600 0.106 0.000 0.991 19 E CA 1.474 57.910 56.400 0.061 0.000 0.799 19 E CB -0.095 29.621 29.700 0.027 0.000 0.748 19 E HN 0.478 nan 8.360 nan 0.000 0.449 20 R N -0.138 120.413 120.500 0.084 0.000 2.066 20 R HA -0.106 4.234 4.340 0.000 0.000 0.232 20 R C 2.270 178.715 176.300 0.242 0.000 1.131 20 R CA 1.381 57.557 56.100 0.126 0.000 0.955 20 R CB -0.075 30.258 30.300 0.055 0.000 0.851 20 R HN 0.105 nan 8.270 nan 0.000 0.432 21 V N 1.230 121.233 119.914 0.149 0.000 2.427 21 V HA -0.201 3.919 4.120 0.000 0.000 0.248 21 V C 2.309 178.471 176.094 0.113 0.000 1.051 21 V CA 2.053 64.428 62.300 0.125 0.000 1.048 21 V CB -0.516 31.349 31.823 0.070 0.000 0.666 21 V HN 0.488 nan 8.190 nan 0.000 0.456 22 E N -0.562 119.706 120.200 0.113 0.000 2.058 22 E HA -0.329 4.021 4.350 0.000 0.000 0.194 22 E C 2.071 178.742 176.600 0.118 0.000 0.997 22 E CA 2.167 58.622 56.400 0.091 0.000 0.801 22 E CB -0.325 29.426 29.700 0.085 0.000 0.746 22 E HN 0.722 nan 8.360 nan 0.000 0.450 23 W N 0.996 122.296 121.300 -0.000 0.000 2.355 23 W HA -0.210 4.450 4.660 0.000 0.000 0.309 23 W C 2.011 178.531 176.519 0.001 0.000 1.206 23 W CA 1.327 58.672 57.345 0.001 0.000 1.284 23 W CB -0.481 28.980 29.460 0.001 0.000 1.145 23 W HN 0.239 nan 8.180 nan 0.000 0.502 24 L N 1.904 123.123 121.223 -0.007 0.000 2.042 24 L HA -0.182 4.158 4.340 0.000 0.000 0.210 24 L C 2.558 179.248 176.870 -0.301 0.000 1.076 24 L CA 2.145 56.802 54.840 -0.305 0.000 0.749 24 L CB -1.097 40.990 42.059 0.047 0.000 0.893 24 L HN 0.012 nan 8.230 nan 0.000 0.432 25 R N -0.443 119.968 120.500 -0.148 0.000 2.083 25 R HA -0.203 4.137 4.340 0.000 0.000 0.237 25 R C 2.256 178.453 176.300 -0.171 0.000 1.137 25 R CA 2.071 58.096 56.100 -0.126 0.000 0.951 25 R CB -0.344 29.917 30.300 -0.065 0.000 0.851 25 R HN 0.418 nan 8.270 nan 0.000 0.434 26 K N 0.305 120.581 120.400 -0.206 0.000 2.057 26 K HA -0.172 4.148 4.320 0.000 0.000 0.207 26 K C 2.076 178.502 176.600 -0.290 0.000 1.049 26 K CA 1.210 57.373 56.287 -0.207 0.000 0.931 26 K CB -0.091 32.307 32.500 -0.170 0.000 0.714 26 K HN -0.115 nan 8.250 nan 0.000 0.440 27 K N 1.675 121.756 120.400 -0.532 0.000 2.057 27 K HA -0.082 4.238 4.320 0.000 0.000 0.207 27 K C 1.792 178.221 176.600 -0.285 0.000 1.049 27 K CA 1.263 57.234 56.287 -0.526 0.000 0.931 27 K CB -0.370 31.541 32.500 -0.983 0.000 0.714 27 K HN 0.061 nan 8.250 nan 0.000 0.440 28 L N 0.508 121.585 121.223 -0.244 0.000 2.131 28 L HA -0.217 4.123 4.340 0.000 0.000 0.210 28 L C 2.542 179.379 176.870 -0.055 0.000 1.092 28 L CA 1.387 56.152 54.840 -0.126 0.000 0.759 28 L CB -0.378 41.614 42.059 -0.111 0.000 0.903 28 L HN 0.316 nan 8.230 nan 0.000 0.435 29 Q N -0.226 119.532 119.800 -0.070 0.000 2.096 29 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 29 Q C 1.807 177.833 176.000 0.043 0.000 0.982 29 Q CA 1.665 57.465 55.803 -0.004 0.000 0.850 29 Q CB -0.154 28.564 28.738 -0.032 0.000 0.901 29 Q HN 0.501 nan 8.270 nan 0.000 0.422 30 D N -0.016 120.376 120.400 -0.013 0.000 2.123 30 D HA -0.139 4.501 4.640 0.000 0.000 0.196 30 D C 1.969 178.306 176.300 0.061 0.000 0.992 30 D CA 0.975 54.984 54.000 0.016 0.000 0.833 30 D CB -0.244 40.538 40.800 -0.030 0.000 0.954 30 D HN 0.063 nan 8.370 nan 0.000 0.455 31 V N 0.872 120.800 119.914 0.024 0.000 2.295 31 V HA -0.235 3.885 4.120 0.000 0.000 0.246 31 V C 2.421 178.588 176.094 0.122 0.000 1.049 31 V CA 1.620 63.943 62.300 0.038 0.000 1.024 31 V CB -0.604 31.208 31.823 -0.017 0.000 0.648 31 V HN 0.399 nan 8.190 nan 0.000 0.447 32 H N 0.567 119.650 119.070 0.022 0.000 2.387 32 H HA -0.151 4.405 4.556 0.000 0.000 0.299 32 H C 2.175 177.533 175.328 0.051 0.000 1.090 32 H CA 2.134 58.200 56.048 0.029 0.000 1.332 32 H CB 0.028 29.791 29.762 0.001 0.000 1.386 32 H HN 0.553 nan 8.280 nan 0.000 0.516 33 N N -0.543 118.190 118.700 0.055 0.000 2.270 33 N HA -0.078 4.662 4.740 0.000 0.000 0.181 33 N C 0.715 176.226 175.510 0.002 0.000 1.016 33 N CA 0.016 53.064 53.050 -0.003 0.000 0.870 33 N CB 0.029 38.544 38.487 0.048 0.000 0.979 33 N HN 0.084 nan 8.380 nan 0.000 0.431 34 F N 0.000 119.913 119.950 -0.062 0.000 0.000 34 F HA 0.000 4.527 4.527 0.000 0.000 0.000 34 F CA 0.000 57.968 58.000 -0.053 0.000 0.000 34 F CB 0.000 38.980 39.000 -0.034 0.000 0.000 34 F HN 0.000 nan 8.300 nan 0.000 0.000