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 1znj_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.121 45.100 0.036 0.000 0.502 2 I N 0.575 121.113 120.570 -0.053 0.000 2.353 2 I HA -0.058 4.115 4.170 0.005 0.000 0.248 2 I C 2.719 178.763 176.117 -0.122 0.000 1.119 2 I CA 2.097 63.286 61.300 -0.186 0.000 1.417 2 I CB 0.066 37.699 38.000 -0.612 0.000 1.078 2 I HN 0.471 nan 8.210 nan 0.000 0.421 3 V N -0.721 119.136 119.914 -0.096 0.000 2.427 3 V HA -0.205 3.918 4.120 0.005 0.000 0.248 3 V C 2.149 178.224 176.094 -0.033 0.000 1.051 3 V CA 1.900 64.162 62.300 -0.064 0.000 1.048 3 V CB -0.882 30.908 31.823 -0.056 0.000 0.666 3 V HN 0.413 nan 8.190 nan 0.000 0.456 4 E N 0.615 120.804 120.200 -0.018 0.000 2.072 4 E HA -0.166 4.187 4.350 0.005 0.000 0.191 4 E C 2.256 178.860 176.600 0.006 0.000 0.985 4 E CA 1.783 58.182 56.400 -0.002 0.000 0.801 4 E CB -0.475 29.228 29.700 0.004 0.000 0.750 4 E HN 0.737 nan 8.360 nan 0.000 0.452 5 Q N -0.630 119.180 119.800 0.015 0.000 2.016 5 Q HA -0.046 4.297 4.340 0.005 0.000 0.200 5 Q C 1.777 177.789 176.000 0.020 0.000 0.978 5 Q CA 1.651 57.473 55.803 0.032 0.000 0.833 5 Q CB -0.062 28.718 28.738 0.070 0.000 0.895 5 Q HN 0.313 nan 8.270 nan 0.000 0.427 6 c N -1.139 117.461 118.600 -0.000 0.000 2.696 6 c HA 0.152 4.725 4.570 0.005 0.000 0.264 6 c C 1.848 175.931 174.090 -0.012 0.000 1.288 6 c CA -0.525 55.801 56.329 -0.005 0.000 1.717 6 c CB -0.696 41.800 42.510 -0.023 0.000 1.893 6 c HN 0.596 nan 8.230 nan 0.000 0.577 7 C N 1.062 120.353 119.300 -0.015 0.000 2.780 7 C HA 0.041 4.504 4.460 0.005 0.000 0.267 7 C C 2.617 177.604 174.990 -0.005 0.000 1.266 7 C CA 0.999 60.009 59.018 -0.013 0.000 1.709 7 C CB -1.416 26.312 27.740 -0.020 0.000 1.975 7 C HN 0.804 nan 8.230 nan 0.000 0.582 8 T N -2.768 111.786 114.554 -0.000 0.000 2.983 8 T HA 0.074 4.427 4.350 0.005 0.000 0.250 8 T C 0.807 175.510 174.700 0.006 0.000 1.037 8 T CA 0.651 62.753 62.100 0.003 0.000 1.142 8 T CB 0.112 68.983 68.868 0.006 0.000 0.876 8 T HN 0.275 nan 8.240 nan 0.000 0.455 9 S N -0.443 115.263 115.700 0.010 0.000 2.599 9 S HA 0.638 5.112 4.470 0.005 0.000 0.287 9 S C -1.163 173.446 174.600 0.015 0.000 1.105 9 S CA -1.001 57.207 58.200 0.013 0.000 0.899 9 S CB 1.536 64.746 63.200 0.018 0.000 1.100 9 S HN 0.484 nan 8.310 nan 0.000 0.482 10 I N 2.822 123.403 120.570 0.017 0.000 2.471 10 I HA 0.300 4.473 4.170 0.005 0.000 0.286 10 I C -0.360 175.775 176.117 0.030 0.000 1.079 10 I CA -0.377 60.934 61.300 0.019 0.000 1.398 10 I CB 0.008 38.018 38.000 0.017 0.000 1.403 10 I HN 0.583 nan 8.210 nan 0.000 0.530 11 c N 6.250 124.870 118.600 0.034 0.000 2.536 11 c HA 0.339 4.912 4.570 0.005 0.000 0.396 11 c C 0.957 175.082 174.090 0.058 0.000 1.279 11 c CA -0.570 55.791 56.329 0.052 0.000 2.148 11 c CB 0.459 43.004 42.510 0.058 0.000 2.584 11 c HN 0.887 nan 8.230 nan 0.000 0.579 12 S N 2.595 118.342 115.700 0.079 0.000 2.641 12 S HA 0.349 4.822 4.470 0.005 0.000 0.261 12 S C 0.896 175.554 174.600 0.095 0.000 1.257 12 S CA -0.602 57.651 58.200 0.088 0.000 0.983 12 S CB 0.268 63.540 63.200 0.120 0.000 0.990 12 S HN 0.594 nan 8.310 nan 0.000 0.572 13 L N -0.471 120.809 121.223 0.096 0.000 2.141 13 L HA -0.045 4.298 4.340 0.005 0.000 0.209 13 L C 2.441 179.378 176.870 0.111 0.000 1.094 13 L CA 1.408 56.301 54.840 0.088 0.000 0.763 13 L CB -0.744 41.358 42.059 0.071 0.000 0.908 13 L HN 0.812 nan 8.230 nan 0.000 0.437 14 Y N 1.274 121.586 120.300 0.021 0.000 2.165 14 Y HA -0.299 4.254 4.550 0.005 0.000 0.286 14 Y C 2.556 178.466 175.900 0.017 0.000 1.155 14 Y CA 1.752 59.861 58.100 0.014 0.000 1.164 14 Y CB -0.227 38.237 38.460 0.007 0.000 0.978 14 Y HN 0.250 nan 8.280 nan 0.000 0.513 15 Q N -0.380 119.405 119.800 -0.025 0.000 2.187 15 Q HA -0.066 4.277 4.340 0.005 0.000 0.199 15 Q C 2.237 178.233 176.000 -0.006 0.000 0.957 15 Q CA 1.503 57.256 55.803 -0.084 0.000 0.857 15 Q CB -0.148 28.625 28.738 0.057 0.000 0.929 15 Q HN 0.475 nan 8.270 nan 0.000 0.453 16 L N 0.802 122.058 121.223 0.055 0.000 2.109 16 L HA -0.124 4.219 4.340 0.005 0.000 0.207 16 L C 2.162 179.088 176.870 0.094 0.000 1.086 16 L CA 0.898 55.817 54.840 0.133 0.000 0.760 16 L CB -0.337 41.770 42.059 0.079 0.000 0.910 16 L HN 0.238 nan 8.230 nan 0.000 0.437 17 E N 0.343 120.532 120.200 -0.019 0.000 2.219 17 E HA -0.283 4.071 4.350 0.005 0.000 0.198 17 E C 1.685 178.203 176.600 -0.137 0.000 0.998 17 E CA 1.353 57.716 56.400 -0.062 0.000 0.818 17 E CB -0.280 29.363 29.700 -0.095 0.000 0.741 17 E HN 0.477 nan 8.360 nan 0.000 0.477 18 N N 0.037 118.579 118.700 -0.263 0.000 2.272 18 N HA -0.200 4.543 4.740 0.005 0.000 0.185 18 N C 1.039 176.248 175.510 -0.501 0.000 1.014 18 N CA 1.116 53.901 53.050 -0.442 0.000 0.870 18 N CB -0.075 38.050 38.487 -0.604 0.000 0.975 18 N HN 0.172 nan 8.380 nan 0.000 0.433 19 Y N -0.463 119.791 120.300 -0.076 0.000 2.466 19 Y HA 0.306 4.856 4.550 -0.000 0.000 0.272 19 Y C 0.716 176.593 175.900 -0.039 0.000 1.169 19 Y CA -0.676 57.394 58.100 -0.050 0.000 1.285 19 Y CB -0.284 38.152 38.460 -0.040 0.000 1.078 19 Y HN 0.047 nan 8.280 nan 0.000 0.523 20 C N 1.425 120.748 119.300 0.039 0.000 2.676 20 C HA 0.057 4.520 4.460 0.005 0.000 0.416 20 C C 1.003 175.994 174.990 0.002 0.000 1.299 20 C CA -0.759 58.272 59.018 0.023 0.000 2.048 20 C CB -0.662 27.082 27.740 0.005 0.000 2.713 20 C HN 0.489 nan 8.230 nan 0.000 0.624 21 N N 0.000 118.706 118.700 0.009 0.000 1.763 21 N HA 0.000 4.743 4.740 0.005 0.000 0.220 21 N CA 0.000 53.051 53.050 0.002 0.000 0.885 21 N CB 0.000 38.492 38.487 0.008 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667