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 1pon_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSEEELANAF RIFDKNADGY IDIEELGEIL RATG 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 2 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 2 K C 0.000 176.587 176.600 -0.021 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 3 S N 1.397 117.084 115.700 -0.023 0.000 3.171 3 S HA 0.071 4.522 4.470 -0.031 0.000 0.170 3 S C 0.472 175.049 174.600 -0.038 0.000 0.773 3 S CA 0.411 58.593 58.200 -0.030 0.000 1.114 3 S CB 0.668 63.852 63.200 -0.026 0.000 0.657 3 S HN 0.038 8.336 8.310 -0.020 0.000 0.624 4 E N 1.587 121.763 120.200 -0.040 0.000 2.758 4 E HA 0.160 4.473 4.350 -0.061 0.000 0.215 4 E C 0.215 176.790 176.600 -0.043 0.000 0.985 4 E CA -0.062 56.306 56.400 -0.054 0.000 1.102 4 E CB 0.584 30.240 29.700 -0.074 0.000 1.042 4 E HN 0.206 8.547 8.360 -0.032 0.000 0.480 5 E N 1.116 121.300 120.200 -0.027 0.000 2.046 5 E HA -0.236 4.107 4.350 -0.012 0.000 0.190 5 E C 1.817 178.412 176.600 -0.009 0.000 0.982 5 E CA 3.046 59.437 56.400 -0.014 0.000 0.800 5 E CB 0.011 29.705 29.700 -0.009 0.000 0.756 5 E HN 0.215 8.559 8.360 -0.027 0.000 0.449 6 E N -1.543 118.649 120.200 -0.013 0.000 2.190 6 E HA -0.091 4.260 4.350 0.002 0.000 0.191 6 E C 2.472 179.062 176.600 -0.017 0.000 0.978 6 E CA 2.327 58.723 56.400 -0.008 0.000 0.839 6 E CB -0.432 29.264 29.700 -0.006 0.000 0.787 6 E HN 0.214 8.564 8.360 -0.017 0.000 0.473 7 L N -0.605 120.597 121.223 -0.035 0.000 2.201 7 L HA -0.273 4.028 4.340 -0.065 0.000 0.212 7 L C 1.469 178.318 176.870 -0.035 0.000 1.105 7 L CA 2.336 57.142 54.840 -0.056 0.000 0.775 7 L CB -0.661 41.349 42.059 -0.082 0.000 0.913 7 L HN -0.213 7.996 8.230 -0.036 0.000 0.440 8 A N 0.284 123.092 122.820 -0.020 0.000 1.824 8 A HA -0.420 3.919 4.320 0.032 0.000 0.215 8 A C 1.607 179.234 177.584 0.072 0.000 1.209 8 A CA 3.248 55.300 52.037 0.025 0.000 0.614 8 A CB -1.105 17.898 19.000 0.005 0.000 0.852 8 A HN 0.552 8.579 8.150 -0.036 0.102 0.447 9 N N -1.037 117.690 118.700 0.044 0.000 2.133 9 N HA -0.479 4.295 4.740 0.057 0.000 0.193 9 N C 2.322 177.865 175.510 0.055 0.000 1.012 9 N CA 3.316 56.395 53.050 0.049 0.000 0.871 9 N CB -0.229 38.278 38.487 0.035 0.000 1.011 9 N HN -0.269 8.129 8.380 0.029 0.000 0.435 10 A N -0.563 122.272 122.820 0.025 0.000 1.877 10 A HA -0.242 4.092 4.320 0.023 0.000 0.216 10 A C 1.571 179.091 177.584 -0.108 0.000 1.186 10 A CA 2.738 54.753 52.037 -0.036 0.000 0.620 10 A CB -0.602 18.340 19.000 -0.097 0.000 0.822 10 A HN -0.420 7.715 8.150 0.016 0.025 0.443 11 F N -0.669 119.160 119.950 -0.202 0.000 2.325 11 F HA -0.263 4.076 4.527 -0.314 0.000 0.299 11 F C 1.695 177.481 175.800 -0.024 0.000 1.090 11 F CA 2.661 60.554 58.000 -0.178 0.000 1.392 11 F CB 0.560 39.479 39.000 -0.136 0.000 1.053 11 F HN -0.464 7.782 8.300 0.089 0.107 0.521 12 R N -0.817 119.733 120.500 0.083 0.000 2.093 12 R HA -0.198 4.117 4.340 -0.043 0.000 0.224 12 R C 1.674 178.003 176.300 0.050 0.000 1.101 12 R CA 2.762 58.882 56.100 0.033 0.000 0.979 12 R CB 0.207 30.554 30.300 0.079 0.000 0.877 12 R HN 0.078 8.454 8.270 0.177 0.000 0.441 13 I N -1.908 118.725 120.570 0.104 0.000 2.286 13 I HA -0.351 3.875 4.170 0.094 0.000 0.248 13 I C 1.201 177.450 176.117 0.220 0.000 1.115 13 I CA 2.448 63.838 61.300 0.150 0.000 1.392 13 I CB -0.247 37.857 38.000 0.175 0.000 1.065 13 I HN -0.392 7.786 8.210 0.100 0.091 0.418 14 F N -3.231 116.683 119.950 -0.059 0.000 2.146 14 F HA -0.221 4.275 4.527 -0.051 0.000 0.298 14 F C 0.338 176.070 175.800 -0.114 0.000 1.096 14 F CA 1.045 58.996 58.000 -0.082 0.000 1.275 14 F CB 0.037 38.980 39.000 -0.096 0.000 1.008 14 F HN -0.805 7.703 8.300 0.374 0.017 0.480 15 D N -1.943 118.467 120.400 0.016 0.000 2.390 15 D HA -0.109 4.484 4.640 -0.078 0.000 0.249 15 D C 0.417 176.696 176.300 -0.034 0.000 1.144 15 D CA 0.366 54.321 54.000 -0.075 0.000 0.880 15 D CB 1.112 41.795 40.800 -0.195 0.000 1.182 15 D HN -0.756 7.541 8.370 0.004 0.074 0.451 16 K N 5.510 125.890 120.400 -0.033 0.000 1.968 16 K HA -0.113 4.193 4.320 -0.022 0.000 0.215 16 K C 1.549 178.140 176.600 -0.015 0.000 1.040 16 K CA 1.564 57.838 56.287 -0.023 0.000 0.959 16 K CB 0.127 32.613 32.500 -0.023 0.000 0.740 16 K HN 0.272 8.497 8.250 -0.040 0.000 0.443 17 N N -4.147 114.545 118.700 -0.013 0.000 2.368 17 N HA 0.087 4.825 4.740 -0.005 0.000 0.178 17 N C -0.695 174.816 175.510 0.001 0.000 1.076 17 N CA 0.210 53.256 53.050 -0.007 0.000 0.889 17 N CB 1.754 40.236 38.487 -0.008 0.000 1.040 17 N HN 0.169 8.539 8.380 -0.016 0.000 0.463 18 A N -0.148 122.673 122.820 0.002 0.000 3.201 18 A HA -0.208 4.402 4.320 0.011 -0.283 0.268 18 A C -0.976 176.634 177.584 0.043 0.000 1.372 18 A CA 0.406 52.454 52.037 0.018 0.000 0.753 18 A CB -1.880 17.131 19.000 0.017 0.000 1.029 18 A HN -0.372 7.891 8.150 -0.007 -0.117 0.498 19 D N -0.885 119.542 120.400 0.045 0.000 2.269 19 D HA -0.151 4.522 4.640 0.055 0.000 0.208 19 D C 1.179 177.589 176.300 0.184 0.000 0.963 19 D CA 0.838 54.876 54.000 0.064 0.000 0.864 19 D CB 0.422 41.214 40.800 -0.012 0.000 0.936 19 D HN 0.121 8.505 8.370 0.023 0.000 0.505 20 G N -2.270 106.678 108.800 0.246 0.000 2.425 20 G HA2 -0.281 3.833 3.960 0.256 0.000 0.177 20 G HA3 -0.281 3.910 3.960 0.384 0.000 0.177 20 G C -1.079 174.087 174.900 0.443 0.000 0.999 20 G CA -0.220 45.088 45.100 0.348 0.000 0.723 20 G HN -0.187 8.142 8.290 0.147 0.050 0.491 21 Y N -1.027 119.323 120.300 0.083 0.000 2.567 21 Y HA 0.218 4.925 4.550 0.261 0.000 0.333 21 Y C -0.818 175.084 175.900 0.002 0.000 1.106 21 Y CA -2.045 56.124 58.100 0.115 0.000 1.157 21 Y CB 2.138 40.647 38.460 0.081 0.000 1.277 21 Y HN -0.751 7.770 8.280 0.403 0.000 0.490 22 I N 1.382 122.071 120.570 0.199 0.000 2.412 22 I HA 0.276 4.627 4.170 0.036 -0.160 0.296 22 I C -0.779 175.413 176.117 0.124 0.000 0.987 22 I CA -1.071 60.288 61.300 0.098 0.000 1.180 22 I CB 1.973 40.024 38.000 0.085 0.000 1.340 22 I HN 0.072 8.442 8.210 0.266 0.000 0.455 23 D N 7.071 127.518 120.400 0.079 0.000 2.374 23 D HA 0.306 4.994 4.640 0.081 0.000 0.239 23 D C 0.254 176.583 176.300 0.048 0.000 0.991 23 D CA -1.581 52.458 54.000 0.065 0.000 0.960 23 D CB 2.503 43.330 40.800 0.045 0.000 1.284 23 D HN 0.053 8.625 8.370 0.054 -0.170 0.512 24 I N 0.000 120.595 120.570 0.042 0.000 2.454 24 I HA -0.386 3.806 4.170 0.038 0.000 0.254 24 I C 1.255 177.385 176.117 0.022 0.000 1.156 24 I CA 2.351 63.670 61.300 0.033 0.000 1.433 24 I CB 0.311 38.328 38.000 0.029 0.000 1.082 24 I HN 0.143 8.378 8.210 0.041 0.000 0.432 25 E N -1.304 118.906 120.200 0.017 0.000 2.112 25 E HA -0.238 4.116 4.350 0.006 0.000 0.190 25 E C 1.634 178.236 176.600 0.003 0.000 0.979 25 E CA 2.505 58.910 56.400 0.007 0.000 0.814 25 E CB -0.397 29.305 29.700 0.004 0.000 0.762 25 E HN 0.386 8.709 8.360 0.021 0.050 0.460 26 E N -0.216 119.988 120.200 0.006 0.000 2.150 26 E HA -0.263 4.079 4.350 -0.012 0.000 0.193 26 E C 2.129 178.728 176.600 -0.001 0.000 0.985 26 E CA 2.220 58.619 56.400 -0.001 0.000 0.814 26 E CB -0.018 29.683 29.700 0.001 0.000 0.752 26 E HN -0.681 7.816 8.360 0.014 -0.128 0.466 27 L N -0.442 120.791 121.223 0.017 0.000 2.027 27 L HA -0.188 4.180 4.340 0.046 0.000 0.206 27 L C 1.868 178.743 176.870 0.009 0.000 1.074 27 L CA 3.199 58.057 54.840 0.031 0.000 0.745 27 L CB -0.534 41.554 42.059 0.048 0.000 0.898 27 L HN -0.645 7.564 8.230 0.022 0.034 0.433 28 G N -1.846 106.956 108.800 0.002 0.000 2.505 28 G HA2 -0.481 3.476 3.960 -0.006 0.000 0.220 28 G HA3 -0.481 3.475 3.960 -0.008 0.000 0.220 28 G C 0.949 175.831 174.900 -0.030 0.000 1.145 28 G CA 2.270 47.364 45.100 -0.010 0.000 0.761 28 G HN 0.171 8.467 8.290 0.010 0.000 0.571 29 E N 0.980 121.157 120.200 -0.037 0.000 2.150 29 E HA -0.294 4.024 4.350 -0.053 0.000 0.193 29 E C 2.513 179.051 176.600 -0.103 0.000 0.985 29 E CA 2.127 58.492 56.400 -0.058 0.000 0.814 29 E CB -0.304 29.367 29.700 -0.049 0.000 0.752 29 E HN -0.775 7.457 8.360 -0.026 0.113 0.466 30 I N 0.361 120.855 120.570 -0.126 0.000 2.127 30 I HA -0.397 3.557 4.170 -0.360 0.000 0.241 30 I C 1.774 177.783 176.117 -0.179 0.000 1.075 30 I CA 3.761 64.917 61.300 -0.241 0.000 1.334 30 I CB 0.163 38.023 38.000 -0.233 0.000 1.040 30 I HN -0.578 7.556 8.210 -0.078 0.029 0.405 31 L N -2.571 118.599 121.223 -0.088 0.000 2.675 31 L HA -0.163 4.144 4.340 -0.054 0.000 0.238 31 L C 0.793 177.633 176.870 -0.051 0.000 1.155 31 L CA 1.145 55.954 54.840 -0.052 0.000 0.881 31 L CB -0.605 41.445 42.059 -0.015 0.000 1.008 31 L HN -0.549 7.643 8.230 -0.062 0.000 0.443 32 R N -1.262 119.199 120.500 -0.066 0.000 4.480 32 R HA 0.070 4.384 4.340 -0.042 0.000 0.131 32 R C -0.856 175.406 176.300 -0.064 0.000 1.015 32 R CA -0.215 55.853 56.100 -0.052 0.000 0.941 32 R CB 1.996 32.273 30.300 -0.039 0.000 1.426 32 R HN -0.370 7.658 8.270 -0.080 0.194 0.435 33 A N 0.950 123.726 122.820 -0.073 0.000 2.598 33 A HA -0.165 4.125 4.320 -0.050 0.000 0.239 33 A C -0.845 176.700 177.584 -0.066 0.000 1.032 33 A CA 1.173 53.171 52.037 -0.065 0.000 0.760 33 A CB -0.073 18.884 19.000 -0.072 0.000 0.946 33 A HN -0.350 7.665 8.150 -0.073 0.091 0.512 34 T N 0.577 115.102 114.554 -0.048 0.000 3.348 34 T HA 0.109 4.431 4.350 -0.047 0.000 0.328 34 T C -0.901 173.780 174.700 -0.031 0.000 0.913 34 T CA -0.081 61.994 62.100 -0.042 0.000 1.043 34 T CB 1.109 69.954 68.868 -0.038 0.000 1.021 34 T HN -0.170 8.045 8.240 -0.041 0.000 0.461 35 G N 0.000 108.783 108.800 -0.029 0.000 5.446 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 35 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 35 G HN 0.000 8.270 8.290 -0.034 0.000 0.925