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 1i26_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEKDcIAPGA PcFGTDKPcc NPRAWcSSYA NKcL 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 E N 0.523 120.724 120.200 0.002 0.000 2.404 2 E HA 0.095 4.446 4.350 0.002 0.000 0.261 2 E C -0.408 176.192 176.600 0.001 0.000 1.074 2 E CA -0.379 56.022 56.400 0.002 0.000 0.917 2 E CB 0.795 30.498 29.700 0.004 0.000 0.965 2 E HN -0.123 8.238 8.360 0.002 0.000 0.433 3 K N 2.672 123.072 120.400 -0.000 0.000 2.143 3 K HA -0.047 4.271 4.320 -0.002 0.000 0.239 3 K C 0.428 177.027 176.600 -0.002 0.000 1.048 3 K CA 0.053 56.339 56.287 -0.002 0.000 0.867 3 K CB 0.855 33.353 32.500 -0.003 0.000 1.088 3 K HN 0.228 8.478 8.250 0.000 0.000 0.510 4 D N -0.799 119.599 120.400 -0.003 0.000 2.097 4 D HA -0.165 4.473 4.640 -0.002 0.000 0.195 4 D C 0.780 177.078 176.300 -0.002 0.000 0.989 4 D CA 2.513 56.511 54.000 -0.003 0.000 0.827 4 D CB 0.577 41.374 40.800 -0.005 0.000 0.966 4 D HN 0.235 8.602 8.370 -0.004 0.000 0.456 5 c N -5.959 112.639 118.600 -0.005 0.000 2.649 5 c HA -0.025 4.543 4.570 -0.004 0.000 0.377 5 c C 0.111 174.201 174.090 0.001 0.000 1.321 5 c CA -1.638 54.688 56.329 -0.005 0.000 2.368 5 c CB 0.517 43.020 42.510 -0.013 0.000 2.597 5 c HN -0.167 8.059 8.230 -0.007 0.000 0.678 6 I N 0.731 121.305 120.570 0.006 0.000 2.416 6 I HA 0.094 4.447 4.170 0.016 -0.174 0.288 6 I C 0.376 176.500 176.117 0.011 0.000 1.051 6 I CA -1.404 59.905 61.300 0.015 0.000 1.375 6 I CB -0.821 37.197 38.000 0.029 0.000 1.407 6 I HN -0.201 8.011 8.210 0.004 0.000 0.516 7 A N 8.496 131.324 122.820 0.012 0.000 2.346 7 A HA 0.173 4.496 4.320 0.004 0.000 0.252 7 A C -2.125 175.467 177.584 0.014 0.000 1.089 7 A CA -1.700 50.342 52.037 0.010 0.000 0.797 7 A CB -0.812 18.194 19.000 0.010 0.000 1.047 7 A HN 0.195 8.639 8.150 0.014 -0.285 0.494 8 P HA -0.289 4.140 4.420 0.015 0.000 0.267 8 P C 0.737 178.049 177.300 0.019 0.000 1.205 8 P CA 0.695 63.803 63.100 0.013 0.000 0.765 8 P CB -0.523 31.182 31.700 0.009 0.000 0.828 9 G N 3.604 112.419 108.800 0.026 0.000 2.168 9 G HA2 -0.483 3.497 3.960 0.034 0.000 0.257 9 G HA3 -0.483 3.492 3.960 0.025 0.000 0.257 9 G C -0.692 174.229 174.900 0.034 0.000 0.997 9 G CA -0.134 44.984 45.100 0.030 0.000 0.708 9 G HN 0.367 8.673 8.290 0.027 0.000 0.520 10 A N 0.344 123.186 122.820 0.036 0.000 2.303 10 A HA 0.366 4.708 4.320 0.036 0.000 0.317 10 A C -2.447 175.171 177.584 0.056 0.000 1.149 10 A CA -2.853 49.207 52.037 0.039 0.000 0.822 10 A CB 0.712 19.730 19.000 0.031 0.000 1.131 10 A HN -0.500 7.621 8.150 0.034 0.049 0.493 11 P HA -0.019 4.553 4.420 0.107 -0.088 0.262 11 P C -0.540 176.820 177.300 0.099 0.000 1.455 11 P CA -0.194 62.959 63.100 0.089 0.000 1.217 11 P CB -1.770 29.976 31.700 0.076 0.000 1.625 12 c N -0.291 118.381 118.600 0.121 0.000 2.457 12 c HA -0.161 4.459 4.570 0.084 0.000 0.278 12 c C 0.098 174.296 174.090 0.180 0.000 1.309 12 c CA -0.103 56.300 56.329 0.123 0.000 1.735 12 c CB -0.682 41.900 42.510 0.120 0.000 1.992 12 c HN -0.340 7.858 8.230 0.121 0.105 0.493 13 F N 2.497 122.469 119.950 0.037 0.000 2.519 13 F HA -0.307 4.244 4.527 0.039 0.000 0.381 13 F C 0.676 176.491 175.800 0.025 0.000 1.076 13 F CA 0.532 58.553 58.000 0.035 0.000 1.095 13 F CB -0.885 38.137 39.000 0.037 0.000 1.046 13 F HN -0.313 8.180 8.300 0.322 0.000 0.559 14 G N 6.029 114.667 108.800 -0.270 0.000 3.246 14 G HA2 -0.207 3.479 3.960 -0.455 0.000 0.218 14 G HA3 -0.207 3.643 3.960 -0.183 0.000 0.218 14 G C -0.332 174.480 174.900 -0.147 0.000 0.978 14 G CA 0.408 45.340 45.100 -0.281 0.000 0.825 14 G HN 0.044 8.236 8.290 -0.162 0.000 0.546 15 T N 1.941 116.456 114.554 -0.066 0.000 3.231 15 T HA 0.315 4.638 4.350 -0.045 0.000 0.292 15 T C -0.471 174.229 174.700 0.001 0.000 1.001 15 T CA -0.848 61.234 62.100 -0.029 0.000 0.920 15 T CB 0.315 69.178 68.868 -0.009 0.000 1.140 15 T HN -0.582 7.640 8.240 -0.030 0.000 0.525 16 D N -0.210 120.199 120.400 0.015 0.000 2.845 16 D HA -0.293 4.410 4.640 0.106 0.000 0.229 16 D C -0.885 175.455 176.300 0.067 0.000 1.170 16 D CA 1.726 55.762 54.000 0.060 0.000 0.717 16 D CB -0.945 39.878 40.800 0.039 0.000 1.073 16 D HN 0.272 8.574 8.370 -0.016 0.059 0.424 17 K N -1.669 118.769 120.400 0.063 0.000 2.324 17 K HA 0.432 4.780 4.320 0.048 0.000 0.253 17 K C -2.474 174.163 176.600 0.062 0.000 0.932 17 K CA -2.966 53.351 56.287 0.050 0.000 0.799 17 K CB 2.689 35.205 32.500 0.026 0.000 1.154 17 K HN -0.329 7.908 8.250 0.062 0.050 0.425 18 P HA 0.119 4.585 4.420 0.077 0.000 0.289 18 P C -1.046 176.257 177.300 0.007 0.000 1.299 18 P CA -0.766 62.355 63.100 0.035 0.000 0.766 18 P CB 1.040 32.731 31.700 -0.015 0.000 1.226 19 c N -2.223 116.370 118.600 -0.011 0.000 2.633 19 c HA -0.143 4.530 4.570 0.002 -0.102 0.345 19 c C 1.829 175.893 174.090 -0.042 0.000 1.384 19 c CA 1.105 57.424 56.329 -0.018 0.000 2.418 19 c CB -0.455 42.044 42.510 -0.018 0.000 2.425 19 c HN -0.278 7.943 8.230 -0.015 0.000 0.705 20 c N 2.653 121.233 118.600 -0.032 0.000 2.419 20 c HA -0.231 4.318 4.570 -0.036 0.000 0.281 20 c C 0.035 174.090 174.090 -0.058 0.000 1.336 20 c CA 1.634 57.941 56.329 -0.038 0.000 1.770 20 c CB -0.723 41.772 42.510 -0.025 0.000 1.929 20 c HN 0.383 8.600 8.230 -0.021 0.000 0.509 21 N N -0.078 118.580 118.700 -0.070 0.000 2.513 21 N HA 0.158 4.854 4.740 -0.073 0.000 0.268 21 N C -0.925 174.499 175.510 -0.143 0.000 1.180 21 N CA -1.513 51.482 53.050 -0.092 0.000 0.948 21 N CB 0.423 38.857 38.487 -0.087 0.000 1.083 21 N HN -0.160 8.150 8.380 -0.061 0.034 0.455 22 P HA 0.145 4.462 4.420 -0.172 0.000 0.242 22 P C -1.062 176.072 177.300 -0.276 0.000 1.197 22 P CA 1.060 64.056 63.100 -0.173 0.000 0.765 22 P CB 0.286 31.917 31.700 -0.115 0.000 0.936 23 R N -5.934 114.377 120.500 -0.315 0.000 2.549 23 R HA 0.173 4.121 4.340 -0.654 0.000 0.399 23 R C -1.441 174.499 176.300 -0.600 0.000 0.964 23 R CA -0.822 55.004 56.100 -0.456 0.000 1.173 23 R CB -0.116 30.063 30.300 -0.201 0.000 1.535 23 R HN -0.053 7.966 8.270 -0.240 0.107 0.551 24 A N 0.992 123.533 122.820 -0.465 0.000 2.252 24 A HA 0.256 4.497 4.320 -0.193 -0.037 0.309 24 A C -1.243 176.151 177.584 -0.317 0.000 1.285 24 A CA -0.568 51.291 52.037 -0.296 0.000 0.900 24 A CB 1.149 20.079 19.000 -0.116 0.000 1.157 24 A HN -0.674 7.143 8.150 -0.371 0.111 0.536 25 W N 1.878 123.182 121.300 0.006 0.000 2.332 25 W HA 0.245 4.916 4.660 0.018 0.000 0.351 25 W C -0.703 175.827 176.519 0.018 0.000 1.195 25 W CA -2.051 55.301 57.345 0.012 0.000 1.334 25 W CB 1.709 31.172 29.460 0.005 0.000 1.206 25 W HN -0.459 7.829 8.180 0.180 0.000 0.637 26 c N 0.301 119.063 118.600 0.269 0.000 2.652 26 c HA -0.049 4.612 4.570 0.151 0.000 0.412 26 c C 0.924 175.093 174.090 0.132 0.000 1.294 26 c CA 1.182 57.618 56.329 0.178 0.000 2.127 26 c CB 0.069 42.692 42.510 0.189 0.000 2.691 26 c HN 0.203 8.617 8.230 0.307 0.000 0.615 27 S N 5.475 121.229 115.700 0.090 0.000 2.252 27 S HA 0.195 4.689 4.470 0.040 0.000 0.180 27 S C 0.151 174.743 174.600 -0.013 0.000 1.534 27 S CA -0.808 57.422 58.200 0.049 0.000 1.141 27 S CB -0.291 62.945 63.200 0.061 0.000 1.122 27 S HN 0.529 8.808 8.310 0.104 0.093 0.475 28 S N 6.514 122.111 115.700 -0.172 0.000 2.474 28 S HA -0.206 3.934 4.470 -0.550 0.000 0.235 28 S C 2.068 176.502 174.600 -0.276 0.000 0.997 28 S CA 2.541 60.418 58.200 -0.539 0.000 0.949 28 S CB -0.132 62.366 63.200 -1.170 0.000 0.766 28 S HN 0.518 8.743 8.310 -0.142 0.000 0.517 29 Y N 2.508 122.681 120.300 -0.212 0.000 2.139 29 Y HA -0.330 4.137 4.550 -0.138 0.000 0.282 29 Y C -0.289 175.556 175.900 -0.092 0.000 1.179 29 Y CA 2.232 60.253 58.100 -0.132 0.000 1.161 29 Y CB 0.342 38.750 38.460 -0.086 0.000 0.970 29 Y HN -0.099 8.185 8.280 0.094 0.052 0.511 30 A N -5.543 117.337 122.820 0.099 0.000 2.594 30 A HA 0.208 4.545 4.320 0.030 0.000 0.292 30 A C -1.754 175.862 177.584 0.055 0.000 1.026 30 A CA -0.990 51.086 52.037 0.065 0.000 0.983 30 A CB 0.539 19.600 19.000 0.102 0.000 1.233 30 A HN -0.731 7.477 8.150 0.113 0.011 0.519 31 N N -0.884 117.837 118.700 0.034 0.000 2.556 31 N HA -0.375 4.452 4.740 0.146 0.000 0.288 31 N C -2.147 173.432 175.510 0.114 0.000 1.226 31 N CA 1.297 54.418 53.050 0.118 0.000 0.719 31 N CB -0.584 38.006 38.487 0.172 0.000 0.923 31 N HN -0.368 7.833 8.380 -0.040 0.156 0.544 32 K N -4.590 115.875 120.400 0.109 0.000 2.774 32 K HA 0.360 4.923 4.320 0.096 -0.186 0.283 32 K C -1.655 174.999 176.600 0.089 0.000 1.050 32 K CA -1.066 55.276 56.287 0.091 0.000 0.872 32 K CB 2.260 34.802 32.500 0.069 0.000 1.434 32 K HN -0.530 7.684 8.250 0.103 0.098 0.372 33 c N 1.019 119.665 118.600 0.077 0.000 2.648 33 c HA 0.077 4.702 4.570 0.091 0.000 0.415 33 c C -0.118 174.013 174.090 0.068 0.000 1.366 33 c CA 0.039 56.412 56.329 0.073 0.000 1.756 33 c CB -1.589 40.951 42.510 0.050 0.000 2.549 33 c HN 0.394 8.665 8.230 0.069 0.000 0.597 34 L N 0.000 121.279 121.223 0.093 0.000 2.949 34 L HA 0.000 4.383 4.340 0.072 0.000 0.249 34 L CA 0.000 54.901 54.840 0.101 0.000 0.813 34 L CB 0.000 42.143 42.059 0.141 0.000 0.961 34 L HN 0.000 8.202 8.230 0.117 0.098 0.502