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 1r7c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGSWLRDIWD WICEVLSDFK TWLKAKLMPQ L 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 S HA 0.000 4.507 4.470 0.062 0.000 0.327 1 S C 0.000 174.648 174.600 0.080 0.000 1.055 1 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 G N 0.666 109.527 108.800 0.102 0.000 2.435 2 G HA2 -0.000 3.998 3.960 0.064 0.000 0.296 2 G HA3 -0.000 4.028 3.960 0.113 0.000 0.296 2 G C -1.854 173.110 174.900 0.107 0.000 1.240 2 G CA -0.214 44.945 45.100 0.098 0.000 0.872 2 G HN 0.104 8.457 8.290 0.105 0.000 0.480 3 S N 2.394 118.143 115.700 0.083 0.000 2.514 3 S HA 0.423 4.946 4.470 0.088 0.000 0.179 3 S C -0.249 174.405 174.600 0.090 0.000 1.409 3 S CA -1.525 56.721 58.200 0.076 0.000 1.138 3 S CB -0.140 63.079 63.200 0.033 0.000 1.217 3 S HN 0.121 8.462 8.310 0.051 0.000 0.493 4 W N 3.728 125.031 121.300 0.004 0.000 2.388 4 W HA -0.329 4.335 4.660 0.008 0.000 0.294 4 W C 0.668 177.197 176.519 0.017 0.000 1.212 4 W CA 3.912 61.260 57.345 0.004 0.000 1.271 4 W CB 0.321 29.774 29.460 -0.011 0.000 1.126 4 W HN 0.108 8.501 8.180 0.354 0.000 0.535 5 L N -2.079 119.298 121.223 0.257 0.000 2.042 5 L HA -0.469 3.991 4.340 0.199 0.000 0.210 5 L C 1.701 178.649 176.870 0.130 0.000 1.076 5 L CA 3.569 58.505 54.840 0.160 0.000 0.749 5 L CB -0.134 41.964 42.059 0.066 0.000 0.893 5 L HN -0.078 8.297 8.230 0.241 0.000 0.432 6 R N -2.232 118.322 120.500 0.090 0.000 2.092 6 R HA -0.413 4.021 4.340 0.156 0.000 0.231 6 R C 1.597 177.981 176.300 0.141 0.000 1.119 6 R CA 3.117 59.289 56.100 0.120 0.000 0.970 6 R CB -0.605 29.733 30.300 0.064 0.000 0.864 6 R HN -0.209 8.106 8.270 0.075 0.000 0.440 7 D N -0.406 120.005 120.400 0.019 0.000 2.149 7 D HA -0.251 4.355 4.640 -0.057 0.000 0.198 7 D C 2.433 178.738 176.300 0.008 0.000 0.990 7 D CA 3.566 57.512 54.000 -0.090 0.000 0.839 7 D CB -0.062 40.494 40.800 -0.407 0.000 0.948 7 D HN -0.324 7.944 8.370 -0.005 0.099 0.460 8 I N -0.787 119.830 120.570 0.078 0.000 2.353 8 I HA -0.352 3.884 4.170 0.109 0.000 0.248 8 I C 1.257 177.595 176.117 0.368 0.000 1.119 8 I CA 3.460 64.873 61.300 0.189 0.000 1.417 8 I CB -0.238 37.883 38.000 0.201 0.000 1.078 8 I HN -0.609 7.644 8.210 0.085 0.008 0.421 9 W N 0.944 122.304 121.300 0.100 0.000 2.333 9 W HA -0.603 4.113 4.660 0.093 0.000 0.316 9 W C 1.458 178.031 176.519 0.090 0.000 1.215 9 W CA 3.078 60.475 57.345 0.087 0.000 1.278 9 W CB 0.259 29.749 29.460 0.050 0.000 1.154 9 W HN -0.617 7.750 8.180 0.454 0.085 0.486 10 D N -1.677 118.826 120.400 0.172 0.000 2.144 10 D HA -0.382 4.219 4.640 -0.065 0.000 0.199 10 D C 1.585 177.900 176.300 0.026 0.000 0.984 10 D CA 4.156 58.175 54.000 0.032 0.000 0.834 10 D CB -0.129 40.717 40.800 0.077 0.000 0.955 10 D HN -0.473 8.064 8.370 0.277 0.000 0.465 11 W N 0.294 121.554 121.300 -0.066 0.000 2.338 11 W HA -0.229 4.615 4.660 -0.061 -0.221 0.304 11 W C 1.990 178.453 176.519 -0.094 0.000 1.212 11 W CA 3.506 60.812 57.345 -0.066 0.000 1.264 11 W CB 0.160 29.593 29.460 -0.046 0.000 1.142 11 W HN -0.793 7.494 8.180 0.307 0.077 0.512 12 I N -1.364 119.256 120.570 0.083 0.000 2.361 12 I HA -0.653 3.365 4.170 -0.253 0.000 0.251 12 I C 1.793 177.695 176.117 -0.358 0.000 1.133 12 I CA 4.197 65.393 61.300 -0.174 0.000 1.413 12 I CB -0.214 37.717 38.000 -0.116 0.000 1.073 12 I HN 0.356 8.721 8.210 0.257 0.000 0.424 13 C N 0.771 119.859 119.300 -0.354 0.000 2.413 13 C HA -0.545 3.709 4.460 -0.343 0.000 0.276 13 C C 1.943 176.775 174.990 -0.264 0.000 1.248 13 C CA 4.681 63.508 59.018 -0.319 0.000 1.742 13 C CB -1.416 26.160 27.740 -0.274 0.000 2.017 13 C HN -0.313 7.616 8.230 -0.316 0.112 0.481 14 E N -0.270 119.752 120.200 -0.296 0.000 2.072 14 E HA -0.284 3.951 4.350 -0.192 0.000 0.190 14 E C 2.605 179.019 176.600 -0.310 0.000 0.982 14 E CA 3.174 59.407 56.400 -0.278 0.000 0.803 14 E CB -0.057 29.453 29.700 -0.316 0.000 0.755 14 E HN -0.725 7.440 8.360 -0.314 0.006 0.453 15 V N 0.357 119.979 119.914 -0.486 0.000 2.407 15 V HA -0.393 3.561 4.120 -0.278 0.000 0.248 15 V C 1.953 177.963 176.094 -0.139 0.000 1.055 15 V CA 4.234 66.309 62.300 -0.374 0.000 1.049 15 V CB -0.524 30.887 31.823 -0.687 0.000 0.662 15 V HN -0.315 7.482 8.190 -0.655 0.000 0.455 16 L N 0.433 121.523 121.223 -0.221 0.000 1.994 16 L HA -0.474 3.753 4.340 -0.189 0.000 0.208 16 L C 1.669 178.518 176.870 -0.036 0.000 1.071 16 L CA 4.199 58.946 54.840 -0.155 0.000 0.745 16 L CB -0.165 41.768 42.059 -0.209 0.000 0.892 16 L HN 0.617 8.549 8.230 -0.298 0.120 0.431 17 S N -1.425 114.236 115.700 -0.065 0.000 2.383 17 S HA -0.401 4.061 4.470 -0.012 0.000 0.227 17 S C 1.762 176.375 174.600 0.023 0.000 1.026 17 S CA 4.682 62.867 58.200 -0.024 0.000 0.981 17 S CB -0.385 62.782 63.200 -0.056 0.000 0.818 17 S HN -0.517 7.721 8.310 -0.120 0.000 0.472 18 D N 1.873 122.283 120.400 0.015 0.000 2.097 18 D HA -0.282 4.383 4.640 0.042 0.000 0.195 18 D C 1.867 178.247 176.300 0.133 0.000 0.989 18 D CA 3.316 57.347 54.000 0.051 0.000 0.827 18 D CB 0.073 40.871 40.800 -0.004 0.000 0.966 18 D HN -0.180 8.102 8.370 -0.037 0.066 0.456 19 F N 0.361 120.289 119.950 -0.037 0.000 2.120 19 F HA -0.450 4.089 4.527 0.020 0.000 0.300 19 F C 1.904 177.760 175.800 0.093 0.000 1.095 19 F CA 3.947 61.953 58.000 0.009 0.000 1.249 19 F CB 0.003 38.958 39.000 -0.074 0.000 0.995 19 F HN 0.439 8.816 8.300 0.325 0.118 0.480 20 K N -1.238 119.294 120.400 0.219 0.000 2.026 20 K HA -0.387 4.019 4.320 0.144 0.000 0.208 20 K C 2.459 179.120 176.600 0.101 0.000 1.048 20 K CA 3.726 60.093 56.287 0.134 0.000 0.929 20 K CB -0.129 32.418 32.500 0.078 0.000 0.713 20 K HN -0.615 7.751 8.250 0.202 0.006 0.439 21 T N 1.649 116.256 114.554 0.088 0.000 2.857 21 T HA -0.274 4.089 4.350 0.021 0.000 0.266 21 T C 1.590 176.321 174.700 0.052 0.000 1.048 21 T CA 4.288 66.416 62.100 0.048 0.000 1.139 21 T CB -0.407 68.482 68.868 0.035 0.000 0.874 21 T HN -0.511 7.713 8.240 0.093 0.072 0.455 22 W N 3.187 124.422 121.300 -0.108 0.000 2.338 22 W HA -0.374 4.205 4.660 -0.135 0.000 0.304 22 W C 1.729 178.165 176.519 -0.138 0.000 1.212 22 W CA 4.742 61.989 57.345 -0.163 0.000 1.264 22 W CB 0.002 29.276 29.460 -0.309 0.000 1.142 22 W HN 0.727 8.862 8.180 0.231 0.185 0.512 23 L N -1.510 119.846 121.223 0.221 0.000 2.046 23 L HA -0.526 3.927 4.340 0.188 0.000 0.208 23 L C 1.824 178.681 176.870 -0.022 0.000 1.077 23 L CA 4.232 59.151 54.840 0.132 0.000 0.747 23 L CB -0.304 41.853 42.059 0.164 0.000 0.896 23 L HN 0.244 8.626 8.230 0.252 0.000 0.432 24 K N -0.678 119.709 120.400 -0.021 0.000 2.057 24 K HA -0.391 3.906 4.320 -0.038 0.000 0.206 24 K C 2.120 178.650 176.600 -0.116 0.000 1.050 24 K CA 3.374 59.630 56.287 -0.051 0.000 0.935 24 K CB -0.042 32.441 32.500 -0.028 0.000 0.715 24 K HN -0.610 7.651 8.250 0.019 0.000 0.439 25 A N -1.343 121.373 122.820 -0.175 0.000 1.902 25 A HA -0.194 4.021 4.320 -0.174 0.000 0.217 25 A C 1.617 179.011 177.584 -0.318 0.000 1.181 25 A CA 2.490 54.382 52.037 -0.243 0.000 0.623 25 A CB -0.480 18.334 19.000 -0.309 0.000 0.818 25 A HN 0.367 8.315 8.150 -0.155 0.109 0.443 26 K N -2.850 117.284 120.400 -0.445 0.000 2.103 26 K HA -0.216 3.836 4.320 -0.445 0.000 0.204 26 K C 1.822 178.289 176.600 -0.222 0.000 1.052 26 K CA 2.323 58.348 56.287 -0.437 0.000 0.945 26 K CB 0.307 32.422 32.500 -0.641 0.000 0.722 26 K HN -0.242 7.716 8.250 -0.486 0.000 0.443 27 L N -1.988 119.142 121.223 -0.155 0.000 2.141 27 L HA -0.184 4.113 4.340 -0.071 0.000 0.209 27 L C 0.721 177.542 176.870 -0.081 0.000 1.094 27 L CA 1.592 56.381 54.840 -0.086 0.000 0.763 27 L CB 0.855 42.883 42.059 -0.051 0.000 0.908 27 L HN -0.279 7.854 8.230 -0.162 0.000 0.437 28 M N 0.297 119.840 119.600 -0.096 0.000 2.303 28 M HA -0.054 4.390 4.480 -0.060 0.000 0.350 28 M C -1.841 174.412 176.300 -0.079 0.000 1.518 28 M CA -0.467 54.786 55.300 -0.079 0.000 1.070 28 M CB -0.148 32.400 32.600 -0.086 0.000 1.910 28 M HN -0.517 7.686 8.290 -0.118 0.016 0.458 29 P HA 0.097 4.482 4.420 -0.058 0.000 0.289 29 P C -1.074 176.195 177.300 -0.051 0.000 1.299 29 P CA -0.994 62.074 63.100 -0.053 0.000 0.766 29 P CB 0.874 32.550 31.700 -0.039 0.000 1.226 30 Q N -0.395 119.378 119.800 -0.045 0.000 2.263 30 Q HA -0.093 4.219 4.340 -0.046 0.000 0.270 30 Q C -1.200 174.780 176.000 -0.034 0.000 1.104 30 Q CA 0.435 56.214 55.803 -0.041 0.000 0.909 30 Q CB -0.485 28.232 28.738 -0.035 0.000 1.214 30 Q HN 0.066 8.312 8.270 -0.041 0.000 0.400 31 L N 0.000 121.202 121.223 -0.035 0.000 2.949 31 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 31 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 31 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 31 L HN 0.000 8.206 8.230 -0.040 0.000 0.502