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 1ot0_8_A DATA FIRST_RESID 1 DATA SEQUENCE AKKVFKRLEK LFSKIQNWK 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 A HA 0.000 4.334 4.320 0.023 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 K N -0.840 119.573 120.400 0.020 0.000 2.404 2 K HA 0.277 4.601 4.320 0.007 0.000 0.194 2 K C -0.016 176.597 176.600 0.021 0.000 1.023 2 K CA 1.565 57.860 56.287 0.013 0.000 1.094 2 K CB 0.666 33.170 32.500 0.007 0.000 0.841 2 K HN 0.106 8.368 8.250 0.020 0.000 0.523 3 K N -0.584 119.844 120.400 0.046 0.000 3.361 3 K HA 0.024 4.400 4.320 0.094 0.000 0.150 3 K C -0.613 176.053 176.600 0.110 0.000 0.968 3 K CA -0.001 56.334 56.287 0.080 0.000 0.987 3 K CB 0.746 33.282 32.500 0.059 0.000 0.646 3 K HN -0.352 7.864 8.250 0.045 0.060 0.392 4 V N 2.697 122.670 119.914 0.099 0.000 3.026 4 V HA -0.254 3.900 4.120 0.056 0.000 0.265 4 V C 0.455 176.608 176.094 0.099 0.000 1.121 4 V CA 1.449 63.796 62.300 0.078 0.000 1.142 4 V CB -0.415 31.441 31.823 0.055 0.000 0.730 4 V HN 0.020 8.262 8.190 0.087 0.000 0.503 5 F N 0.916 120.859 119.950 -0.012 0.000 2.225 5 F HA -0.486 4.026 4.527 -0.025 0.000 0.302 5 F C 1.129 176.920 175.800 -0.015 0.000 1.068 5 F CA 3.176 61.163 58.000 -0.021 0.000 1.327 5 F CB -0.393 38.589 39.000 -0.029 0.000 1.043 5 F HN -0.193 8.201 8.300 0.277 0.073 0.506 6 K N -1.574 118.868 120.400 0.070 0.000 2.057 6 K HA -0.412 3.902 4.320 -0.009 0.000 0.206 6 K C 2.306 178.872 176.600 -0.057 0.000 1.050 6 K CA 3.187 59.477 56.287 0.004 0.000 0.935 6 K CB -0.139 32.392 32.500 0.051 0.000 0.715 6 K HN -0.493 7.795 8.250 0.147 0.050 0.439 7 R N -1.091 119.386 120.500 -0.038 0.000 2.120 7 R HA -0.291 4.037 4.340 -0.021 0.000 0.234 7 R C 2.403 178.660 176.300 -0.071 0.000 1.123 7 R CA 3.110 59.188 56.100 -0.037 0.000 0.975 7 R CB -0.153 30.137 30.300 -0.015 0.000 0.866 7 R HN -0.025 8.132 8.270 -0.009 0.108 0.446 8 L N -2.229 118.903 121.223 -0.151 0.000 2.201 8 L HA -0.308 3.971 4.340 -0.100 0.000 0.212 8 L C 1.651 178.420 176.870 -0.168 0.000 1.105 8 L CA 3.034 57.757 54.840 -0.195 0.000 0.775 8 L CB -0.199 41.640 42.059 -0.365 0.000 0.913 8 L HN -0.467 7.543 8.230 -0.171 0.117 0.440 9 E N -1.016 119.057 120.200 -0.212 0.000 2.150 9 E HA -0.324 3.991 4.350 -0.059 0.000 0.193 9 E C 2.000 178.627 176.600 0.045 0.000 0.985 9 E CA 3.120 59.471 56.400 -0.081 0.000 0.814 9 E CB -0.334 29.309 29.700 -0.095 0.000 0.752 9 E HN -0.372 7.688 8.360 -0.259 0.145 0.466 10 K N -1.570 118.834 120.400 0.007 0.000 2.025 10 K HA -0.264 4.072 4.320 0.027 0.000 0.207 10 K C 2.662 179.280 176.600 0.030 0.000 1.049 10 K CA 2.945 59.244 56.287 0.020 0.000 0.933 10 K CB -0.077 32.426 32.500 0.005 0.000 0.714 10 K HN -0.724 7.378 8.250 -0.029 0.131 0.438 11 L N -3.792 117.448 121.223 0.028 0.000 2.201 11 L HA -0.190 4.157 4.340 0.012 0.000 0.212 11 L C 1.721 178.631 176.870 0.066 0.000 1.105 11 L CA 2.988 57.846 54.840 0.030 0.000 0.775 11 L CB -0.826 41.243 42.059 0.017 0.000 0.913 11 L HN -0.549 7.688 8.230 0.011 0.000 0.440 12 F N 0.452 120.362 119.950 -0.066 0.000 2.259 12 F HA -0.259 4.241 4.527 -0.045 0.000 0.298 12 F C 1.515 177.300 175.800 -0.025 0.000 1.088 12 F CA 2.529 60.496 58.000 -0.055 0.000 1.358 12 F CB -0.071 38.875 39.000 -0.090 0.000 1.040 12 F HN 0.117 8.308 8.300 0.181 0.217 0.505 13 S N -0.675 115.028 115.700 0.005 0.000 2.383 13 S HA -0.364 4.046 4.470 -0.099 0.000 0.227 13 S C 1.954 176.505 174.600 -0.082 0.000 1.026 13 S CA 3.558 61.726 58.200 -0.054 0.000 0.981 13 S CB -0.377 62.830 63.200 0.012 0.000 0.818 13 S HN -0.261 7.968 8.310 0.090 0.135 0.472 14 K N 0.566 120.937 120.400 -0.048 0.000 2.097 14 K HA -0.264 4.062 4.320 0.010 0.000 0.205 14 K C 2.334 178.922 176.600 -0.021 0.000 1.050 14 K CA 2.881 59.160 56.287 -0.015 0.000 0.938 14 K CB -0.180 32.319 32.500 -0.002 0.000 0.718 14 K HN -0.785 7.342 8.250 -0.027 0.106 0.442 15 I N -0.903 119.600 120.570 -0.112 0.000 2.493 15 I HA -0.448 3.705 4.170 -0.028 0.000 0.254 15 I C 1.928 177.955 176.117 -0.150 0.000 1.160 15 I CA 3.455 64.678 61.300 -0.128 0.000 1.445 15 I CB -0.471 37.398 38.000 -0.218 0.000 1.086 15 I HN -0.640 7.400 8.210 -0.142 0.085 0.433 16 Q N -0.153 119.489 119.800 -0.263 0.000 2.167 16 Q HA -0.287 3.914 4.340 -0.232 0.000 0.202 16 Q C 1.306 177.259 176.000 -0.079 0.000 0.970 16 Q CA 3.138 58.812 55.803 -0.215 0.000 0.855 16 Q CB -0.228 28.363 28.738 -0.244 0.000 0.911 16 Q HN -0.376 7.571 8.270 -0.317 0.132 0.438 17 N N -1.679 117.003 118.700 -0.029 0.000 2.216 17 N HA -0.201 4.518 4.740 -0.035 0.000 0.183 17 N C 0.453 175.970 175.510 0.013 0.000 1.017 17 N CA 2.015 55.063 53.050 -0.003 0.000 0.861 17 N CB -0.090 38.412 38.487 0.024 0.000 0.986 17 N HN -0.612 7.620 8.380 -0.036 0.127 0.428 18 W N -1.247 120.005 121.300 -0.081 0.000 2.640 18 W HA -0.080 4.550 4.660 -0.050 0.000 0.268 18 W C 0.607 177.087 176.519 -0.064 0.000 1.263 18 W CA 1.050 58.357 57.345 -0.063 0.000 1.344 18 W CB 0.707 30.132 29.460 -0.059 0.000 1.093 18 W HN -0.579 7.651 8.180 0.226 0.086 0.603 19 K N 0.000 120.482 120.400 0.137 0.000 2.780 19 K HA 0.000 4.388 4.320 0.113 0.000 0.191 19 K CA 0.000 56.325 56.287 0.062 0.000 0.838 19 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 19 K HN 0.000 8.123 8.250 0.102 0.188 0.543