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 2gx1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcKLTFWKcK NKKEccGWNA cALGIcMPR 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.115 45.100 0.026 0.000 0.502 2 c N 4.775 123.355 118.600 -0.033 0.000 2.665 2 c HA 0.252 4.995 4.570 -0.078 -0.220 0.416 2 c C -0.398 173.607 174.090 -0.141 0.000 1.305 2 c CA -0.668 55.607 56.329 -0.091 0.000 1.903 2 c CB -0.270 42.161 42.510 -0.131 0.000 2.704 2 c HN 0.041 8.248 8.230 -0.037 0.000 0.629 3 K N 4.108 124.385 120.400 -0.205 0.000 2.263 3 K HA 0.387 4.244 4.320 -0.772 0.000 0.249 3 K C -1.279 174.901 176.600 -0.701 0.000 1.076 3 K CA -1.463 54.543 56.287 -0.467 0.000 0.884 3 K CB 2.568 35.114 32.500 0.078 0.000 1.394 3 K HN -0.060 8.094 8.250 -0.160 0.000 0.476 4 L N -1.334 119.084 121.223 -1.342 0.000 2.718 4 L HA 0.152 4.185 4.340 -0.511 0.000 0.166 4 L C 1.045 177.774 176.870 -0.235 0.000 1.893 4 L CA 0.288 54.665 54.840 -0.771 0.000 2.845 4 L CB -0.998 40.513 42.059 -0.914 0.000 2.993 4 L HN 0.175 6.794 8.230 -2.685 0.000 0.684 5 T N -1.075 113.500 114.554 0.036 0.000 2.837 5 T HA -0.124 4.323 4.350 0.141 -0.012 0.242 5 T C 0.664 175.619 174.700 0.425 0.000 1.044 5 T CA 2.540 64.772 62.100 0.220 0.000 1.202 5 T CB 0.115 69.117 68.868 0.225 0.000 0.905 5 T HN -0.236 8.027 8.240 0.038 0.000 0.413 6 F N 0.764 120.910 119.950 0.326 0.000 2.763 6 F HA -0.080 4.546 4.527 0.165 0.000 0.309 6 F C -1.420 174.557 175.800 0.294 0.000 1.267 6 F CA 0.708 58.858 58.000 0.250 0.000 1.417 6 F CB -1.413 37.676 39.000 0.150 0.000 1.223 6 F HN -0.234 8.472 8.300 0.677 0.000 0.539 7 W N 0.946 122.269 121.300 0.039 0.000 2.329 7 W HA 0.056 4.725 4.660 0.015 0.000 0.312 7 W C -0.866 175.621 176.519 -0.052 0.000 1.054 7 W CA -2.061 55.285 57.345 0.002 0.000 1.245 7 W CB 0.825 30.297 29.460 0.020 0.000 1.255 7 W HN -0.322 8.082 8.180 0.568 0.117 0.436 8 K N 5.736 126.164 120.400 0.046 0.000 2.323 8 K HA -0.243 4.215 4.320 -0.057 -0.172 0.262 8 K C -0.291 176.341 176.600 0.053 0.000 1.238 8 K CA 0.756 57.042 56.287 -0.003 0.000 1.249 8 K CB -0.838 31.644 32.500 -0.031 0.000 0.805 8 K HN 0.424 8.652 8.250 -0.037 0.000 0.489 9 c N 3.295 121.918 118.600 0.040 0.000 2.399 9 c HA 0.559 5.438 4.570 0.065 -0.270 0.348 9 c C -0.397 173.708 174.090 0.024 0.000 1.183 9 c CA -3.107 53.251 56.329 0.049 0.000 2.023 9 c CB 3.208 45.752 42.510 0.056 0.000 2.361 9 c HN 0.078 8.313 8.230 0.009 0.000 0.521 10 K N 0.033 120.450 120.400 0.027 0.000 2.121 10 K HA -0.037 4.290 4.320 0.012 0.000 0.203 10 K C -0.052 176.561 176.600 0.021 0.000 1.041 10 K CA 1.605 57.903 56.287 0.019 0.000 0.969 10 K CB 0.736 33.248 32.500 0.020 0.000 0.799 10 K HN 0.456 9.092 8.250 0.034 -0.365 0.456 11 N N -3.228 115.489 118.700 0.028 0.000 2.619 11 N HA 0.129 4.886 4.740 0.028 0.000 0.294 11 N C 0.003 175.541 175.510 0.046 0.000 1.279 11 N CA -1.044 52.026 53.050 0.034 0.000 0.867 11 N CB 1.997 40.505 38.487 0.035 0.000 1.329 11 N HN -0.548 7.850 8.380 0.031 0.000 0.557 12 K N -3.684 116.750 120.400 0.057 0.000 2.418 12 K HA -0.079 4.285 4.320 0.073 0.000 0.195 12 K C -0.155 176.519 176.600 0.125 0.000 1.035 12 K CA 1.777 58.112 56.287 0.080 0.000 1.003 12 K CB 0.145 32.688 32.500 0.072 0.000 0.793 12 K HN 0.452 8.732 8.250 0.050 0.000 0.494 13 K N -3.507 116.965 120.400 0.119 0.000 2.417 13 K HA -0.067 4.420 4.320 0.277 0.000 0.196 13 K C 0.358 177.001 176.600 0.072 0.000 1.023 13 K CA 0.446 56.831 56.287 0.163 0.000 1.122 13 K CB -0.548 32.046 32.500 0.157 0.000 0.850 13 K HN -0.141 8.122 8.250 0.089 0.040 0.521 14 E N -2.161 118.064 120.200 0.042 0.000 2.400 14 E HA 0.025 4.371 4.350 -0.007 0.000 0.195 14 E C -0.135 176.444 176.600 -0.035 0.000 1.012 14 E CA 0.567 56.970 56.400 0.004 0.000 0.875 14 E CB 0.643 30.356 29.700 0.021 0.000 0.859 14 E HN -0.656 7.667 8.360 0.055 0.070 0.498 15 c N -0.430 118.152 118.600 -0.029 0.000 2.593 15 c HA 0.080 4.696 4.570 -0.112 -0.113 0.409 15 c C 1.722 175.712 174.090 -0.168 0.000 1.304 15 c CA 0.677 56.954 56.329 -0.087 0.000 2.007 15 c CB -0.569 41.922 42.510 -0.031 0.000 2.614 15 c HN -0.246 7.992 8.230 0.013 0.000 0.585 16 c N 3.248 121.710 118.600 -0.230 0.000 2.413 16 c HA -0.157 4.231 4.570 -0.304 0.000 0.277 16 c C 1.747 175.659 174.090 -0.297 0.000 1.228 16 c CA 2.354 58.515 56.329 -0.280 0.000 1.731 16 c CB -0.170 42.178 42.510 -0.270 0.000 2.042 16 c HN 0.687 8.648 8.230 -0.258 0.114 0.468 17 G N -1.869 106.812 108.800 -0.198 0.000 2.439 17 G HA2 -0.137 3.744 3.960 -0.132 0.000 0.298 17 G HA3 -0.137 3.784 3.960 -0.065 0.000 0.298 17 G C -0.674 174.229 174.900 0.004 0.000 1.044 17 G CA -0.966 44.070 45.100 -0.105 0.000 1.168 17 G HN -0.236 7.938 8.290 -0.195 0.000 0.433 18 W N 5.092 126.374 121.300 -0.030 0.000 2.780 18 W HA -0.336 4.312 4.660 -0.019 0.000 0.419 18 W C -0.889 175.624 176.519 -0.010 0.000 1.036 18 W CA 0.163 57.497 57.345 -0.018 0.000 1.159 18 W CB -2.070 27.381 29.460 -0.014 0.000 1.223 18 W HN -0.144 7.990 8.180 -0.076 0.000 0.603 19 N N 4.765 123.593 118.700 0.213 0.000 3.100 19 N HA 0.108 4.923 4.740 0.126 0.000 0.344 19 N C -1.791 173.787 175.510 0.113 0.000 1.413 19 N CA -1.886 51.244 53.050 0.133 0.000 0.752 19 N CB 3.573 42.117 38.487 0.095 0.000 1.519 19 N HN -0.052 8.445 8.380 0.194 0.000 0.620 20 A N -0.587 122.284 122.820 0.085 0.000 2.319 20 A HA 0.198 4.557 4.320 0.066 0.000 0.310 20 A C -1.757 175.860 177.584 0.056 0.000 1.152 20 A CA -1.212 50.864 52.037 0.065 0.000 0.783 20 A CB 1.798 20.829 19.000 0.052 0.000 1.184 20 A HN 0.169 8.370 8.150 0.085 0.000 0.474 21 c N 6.784 125.412 118.600 0.046 0.000 2.485 21 c HA 0.364 5.153 4.570 0.027 -0.203 0.408 21 c C 0.286 174.385 174.090 0.016 0.000 1.034 21 c CA -0.537 55.809 56.329 0.029 0.000 1.267 21 c CB -3.023 39.503 42.510 0.028 0.000 1.703 21 c HN 0.898 9.158 8.230 0.050 0.000 0.530 22 A N 7.813 130.642 122.820 0.015 0.000 2.051 22 A HA 0.192 4.519 4.320 0.011 0.000 0.218 22 A C 0.776 178.357 177.584 -0.005 0.000 1.575 22 A CA 1.406 53.450 52.037 0.012 0.000 0.700 22 A CB 0.520 19.537 19.000 0.027 0.000 1.245 22 A HN 0.076 8.218 8.150 0.024 0.023 0.536 23 L N -1.438 119.779 121.223 -0.010 0.000 2.803 23 L HA -0.102 4.228 4.340 -0.016 0.000 0.241 23 L C 0.616 177.430 176.870 -0.093 0.000 1.404 23 L CA -1.600 53.220 54.840 -0.033 0.000 1.211 23 L CB -2.579 39.477 42.059 -0.006 0.000 1.585 23 L HN 0.060 8.295 8.230 0.008 0.000 0.430 24 G N -1.307 107.450 108.800 -0.072 0.000 2.189 24 G HA2 -0.367 3.559 3.960 -0.057 0.000 0.267 24 G HA3 -0.367 3.532 3.960 -0.101 0.000 0.267 24 G C -1.419 173.406 174.900 -0.125 0.000 0.975 24 G CA 1.126 46.173 45.100 -0.088 0.000 0.644 24 G HN 0.362 8.535 8.290 -0.042 0.092 0.537 25 I N -6.588 113.897 120.570 -0.142 0.000 3.434 25 I HA 0.401 4.527 4.170 -0.074 0.000 0.317 25 I C -1.978 174.117 176.117 -0.036 0.000 1.230 25 I CA -3.294 57.923 61.300 -0.139 0.000 0.918 25 I CB 3.788 41.543 38.000 -0.408 0.000 1.337 25 I HN -0.951 7.101 8.210 -0.117 0.088 0.482 26 c N 0.358 118.982 118.600 0.040 0.000 2.394 26 c HA 0.226 4.967 4.570 0.067 -0.131 0.362 26 c C -0.391 173.786 174.090 0.144 0.000 1.268 26 c CA 0.852 57.234 56.329 0.087 0.000 1.828 26 c CB -1.500 41.067 42.510 0.096 0.000 2.442 26 c HN 0.178 8.449 8.230 0.068 0.000 0.549 27 M N 3.377 123.053 119.600 0.128 0.000 1.921 27 M HA 0.357 4.962 4.480 0.209 0.000 0.174 27 M C -1.925 174.443 176.300 0.113 0.000 1.839 27 M CA 1.103 56.504 55.300 0.169 0.000 0.912 27 M CB -0.038 32.690 32.600 0.213 0.000 1.551 27 M HN 0.725 9.071 8.290 0.093 0.000 0.619 28 P HA 0.124 4.582 4.420 0.064 0.000 0.244 28 P C -0.612 176.722 177.300 0.056 0.000 1.769 28 P CA -0.480 62.659 63.100 0.065 0.000 1.102 28 P CB -2.005 29.728 31.700 0.054 0.000 1.937 29 R N 0.000 120.537 120.500 0.061 0.000 0.000 29 R HA 0.000 4.386 4.340 0.065 -0.007 0.000 29 R CA 0.000 56.135 56.100 0.058 0.000 0.000 29 R CB 0.000 30.342 30.300 0.070 0.000 0.000 29 R HN 0.000 8.279 8.270 0.067 0.032 0.000