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 1cz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSVcRQIKIc RRRGGcYYKc TNRPY 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 R HA 0.000 4.351 4.340 0.018 0.000 0.208 1 R C 0.000 176.310 176.300 0.017 0.000 0.893 1 R CA 0.000 56.110 56.100 0.016 0.000 0.921 1 R CB 0.000 30.310 30.300 0.017 0.000 0.687 2 S N -0.430 115.282 115.700 0.020 0.000 2.798 2 S HA 0.394 4.875 4.470 0.018 0.000 0.312 2 S C -1.265 173.348 174.600 0.021 0.000 1.122 2 S CA -0.441 57.772 58.200 0.020 0.000 0.949 2 S CB 1.533 64.746 63.200 0.023 0.000 1.235 2 S HN 0.026 8.349 8.310 0.022 0.000 0.552 3 V N 4.048 123.975 119.914 0.022 0.000 2.719 3 V HA 0.268 4.403 4.120 0.025 0.000 0.330 3 V C -1.529 174.583 176.094 0.029 0.000 1.224 3 V CA -0.178 62.136 62.300 0.025 0.000 1.314 3 V CB -0.768 31.069 31.823 0.023 0.000 1.416 3 V HN 0.143 8.346 8.190 0.022 0.000 0.651 4 c N 1.552 120.167 118.600 0.024 0.000 2.451 4 c HA 0.373 4.957 4.570 0.025 0.000 0.391 4 c C -1.997 172.100 174.090 0.012 0.000 1.286 4 c CA -2.303 54.038 56.329 0.020 0.000 1.935 4 c CB 1.649 44.169 42.510 0.017 0.000 2.188 4 c HN -0.090 8.154 8.230 0.024 0.000 0.523 5 R N -0.820 119.678 120.500 -0.004 0.000 2.778 5 R HA 0.179 4.511 4.340 -0.013 0.000 0.277 5 R C -1.072 175.200 176.300 -0.047 0.000 0.977 5 R CA -0.970 55.116 56.100 -0.024 0.000 0.950 5 R CB 1.462 31.738 30.300 -0.041 0.000 1.165 5 R HN 0.055 8.321 8.270 -0.007 0.000 0.474 6 Q N 2.774 122.533 119.800 -0.068 0.000 2.243 6 Q HA 0.761 5.275 4.340 -0.091 -0.228 0.252 6 Q C -0.654 175.201 176.000 -0.243 0.000 0.909 6 Q CA -0.612 55.113 55.803 -0.130 0.000 0.922 6 Q CB 1.275 29.947 28.738 -0.109 0.000 1.215 6 Q HN 0.346 8.583 8.270 -0.055 0.000 0.427 7 I N 2.939 123.346 120.570 -0.272 0.000 2.892 7 I HA 0.290 4.281 4.170 -0.299 0.000 0.306 7 I C -1.233 174.657 176.117 -0.378 0.000 1.078 7 I CA -2.651 58.475 61.300 -0.290 0.000 1.032 7 I CB 3.825 41.713 38.000 -0.186 0.000 1.229 7 I HN 0.930 8.898 8.210 -0.220 0.109 0.435 8 K N 5.157 125.361 120.400 -0.327 0.000 2.142 8 K HA 0.198 4.553 4.320 -0.258 -0.191 0.250 8 K C -0.733 175.735 176.600 -0.220 0.000 1.148 8 K CA -1.373 54.764 56.287 -0.249 0.000 1.040 8 K CB -1.794 30.614 32.500 -0.153 0.000 1.569 8 K HN 0.210 8.299 8.250 -0.268 0.000 0.361 9 I N 4.546 124.922 120.570 -0.323 0.000 2.634 9 I HA -0.151 3.865 4.170 -0.256 0.000 0.284 9 I C -2.075 173.834 176.117 -0.347 0.000 1.124 9 I CA 0.081 61.151 61.300 -0.384 0.000 1.417 9 I CB 2.162 39.792 38.000 -0.617 0.000 1.396 9 I HN -0.050 7.919 8.210 -0.362 0.024 0.571 10 c N 6.990 125.471 118.600 -0.198 0.000 2.889 10 c HA 0.273 4.809 4.570 -0.056 0.000 0.307 10 c C -0.990 173.084 174.090 -0.027 0.000 1.251 10 c CA -0.958 55.322 56.329 -0.082 0.000 1.593 10 c CB 2.707 45.189 42.510 -0.047 0.000 2.104 10 c HN 0.333 8.465 8.230 -0.164 0.000 0.476 11 R N 1.604 122.127 120.500 0.038 0.000 3.029 11 R HA 0.266 4.630 4.340 0.040 0.000 0.239 11 R C -0.142 176.181 176.300 0.040 0.000 1.351 11 R CA -1.037 55.098 56.100 0.057 0.000 1.052 11 R CB 1.650 32.019 30.300 0.114 0.000 1.354 11 R HN 0.198 8.501 8.270 0.056 0.000 0.499 12 R N -0.300 120.222 120.500 0.037 0.000 2.206 12 R HA -0.015 4.338 4.340 0.021 0.000 0.198 12 R C -0.020 176.297 176.300 0.029 0.000 0.986 12 R CA 0.889 57.005 56.100 0.026 0.000 1.029 12 R CB 0.397 30.709 30.300 0.020 0.000 0.966 12 R HN 0.338 8.633 8.270 0.042 0.000 0.487 13 R N -2.479 118.043 120.500 0.036 0.000 2.651 13 R HA 0.125 4.482 4.340 0.029 0.000 0.278 13 R C -0.940 175.387 176.300 0.045 0.000 1.010 13 R CA -0.795 55.325 56.100 0.033 0.000 0.896 13 R CB 1.669 31.984 30.300 0.024 0.000 1.211 13 R HN -0.453 7.843 8.270 0.044 0.000 0.456 14 G N 2.280 111.104 108.800 0.040 0.000 3.211 14 G HA2 -0.283 3.691 3.960 0.023 0.000 0.206 14 G HA3 -0.283 3.709 3.960 0.053 0.000 0.206 14 G C -1.150 173.790 174.900 0.065 0.000 1.418 14 G CA -0.213 44.913 45.100 0.044 0.000 0.958 14 G HN 0.387 8.696 8.290 0.032 0.000 0.567 15 G N -0.936 107.928 108.800 0.105 0.000 2.315 15 G HA2 -0.226 3.789 3.960 0.091 0.000 0.296 15 G HA3 -0.226 3.804 3.960 0.116 0.000 0.296 15 G C -2.795 172.233 174.900 0.214 0.000 1.289 15 G CA -0.402 44.775 45.100 0.127 0.000 0.996 15 G HN -0.596 7.713 8.290 0.110 0.047 0.487 16 c N -0.910 117.812 118.600 0.203 0.000 2.562 16 c HA 0.937 5.684 4.570 0.093 -0.121 0.332 16 c C -0.750 173.542 174.090 0.336 0.000 1.201 16 c CA -1.574 54.858 56.329 0.172 0.000 1.803 16 c CB 1.909 44.456 42.510 0.061 0.000 2.328 16 c HN 0.066 8.390 8.230 0.156 0.000 0.500 17 Y N -1.813 118.543 120.300 0.093 0.000 2.958 17 Y HA 0.252 4.912 4.550 0.183 0.000 0.315 17 Y C -2.971 173.084 175.900 0.259 0.000 1.541 17 Y CA -2.557 55.640 58.100 0.162 0.000 1.087 17 Y CB 0.389 38.909 38.460 0.100 0.000 1.593 17 Y HN 0.893 8.902 8.280 -0.275 0.106 0.446 18 Y N 0.414 120.804 120.300 0.150 0.000 2.404 18 Y HA 0.583 5.310 4.550 -0.027 -0.192 0.344 18 Y C -0.379 175.569 175.900 0.080 0.000 0.970 18 Y CA -0.995 57.134 58.100 0.049 0.000 1.180 18 Y CB 0.495 38.994 38.460 0.065 0.000 1.138 18 Y HN -0.014 8.630 8.280 0.607 0.000 0.510 19 K N 4.935 125.331 120.400 -0.006 0.000 2.259 19 K HA 0.357 4.763 4.320 0.143 0.000 0.252 19 K C -1.829 174.764 176.600 -0.012 0.000 0.936 19 K CA -2.164 54.131 56.287 0.013 0.000 0.810 19 K CB 4.092 36.516 32.500 -0.127 0.000 1.143 19 K HN 0.838 8.995 8.250 -0.156 0.000 0.427 20 c N 6.596 125.214 118.600 0.030 0.000 2.394 20 c HA 0.383 5.118 4.570 -0.009 -0.169 0.362 20 c C 0.693 174.780 174.090 -0.005 0.000 1.268 20 c CA 0.322 56.657 56.329 0.011 0.000 1.828 20 c CB -1.244 41.286 42.510 0.032 0.000 2.442 20 c HN 0.647 8.915 8.230 0.064 0.000 0.549 21 T N 7.759 122.296 114.554 -0.029 0.000 2.953 21 T HA 0.016 4.351 4.350 -0.024 0.000 0.247 21 T C -1.128 173.566 174.700 -0.010 0.000 1.029 21 T CA 1.191 63.274 62.100 -0.029 0.000 1.144 21 T CB 0.920 69.755 68.868 -0.056 0.000 0.870 21 T HN 0.893 9.109 8.240 -0.040 0.000 0.446 22 N N -0.319 118.378 118.700 -0.006 0.000 2.606 22 N HA -0.289 4.461 4.740 0.017 0.000 0.274 22 N C -1.795 173.725 175.510 0.016 0.000 1.242 22 N CA 0.723 53.779 53.050 0.011 0.000 0.648 22 N CB -0.851 37.645 38.487 0.015 0.000 0.904 22 N HN -0.278 8.092 8.380 -0.015 0.000 0.550 23 R N 1.517 122.031 120.500 0.023 0.000 2.457 23 R HA 0.232 4.586 4.340 0.023 0.000 0.284 23 R C -1.392 174.957 176.300 0.080 0.000 1.024 23 R CA -2.110 54.012 56.100 0.036 0.000 1.025 23 R CB 0.446 30.756 30.300 0.017 0.000 1.063 23 R HN -0.017 8.265 8.270 0.020 0.000 0.493 24 P HA -0.026 4.426 4.420 0.053 0.000 0.245 24 P C -1.686 175.690 177.300 0.128 0.000 1.670 24 P CA 0.608 63.752 63.100 0.074 0.000 1.146 24 P CB -0.961 30.766 31.700 0.044 0.000 1.954 25 Y N 0.000 120.295 120.300 -0.008 0.000 0.000 25 Y HA 0.000 4.546 4.550 -0.007 0.000 0.000 25 Y CA 0.000 58.095 58.100 -0.008 0.000 0.000 25 Y CB 0.000 38.454 38.460 -0.010 0.000 0.000 25 Y HN 0.000 8.333 8.280 0.166 0.046 0.000