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 1r7d_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 4.522 4.470 0.086 0.000 0.327 1 S C 0.000 174.650 174.600 0.084 0.000 1.055 1 S CA 0.000 58.259 58.200 0.099 0.000 1.107 1 S CB 0.000 63.325 63.200 0.209 0.000 0.593 2 G N 1.107 109.958 108.800 0.085 0.000 2.600 2 G HA2 0.017 4.005 3.960 0.047 0.000 0.225 2 G HA3 0.017 4.003 3.960 0.045 0.000 0.225 2 G C -0.473 174.476 174.900 0.082 0.000 1.623 2 G CA 0.031 45.167 45.100 0.061 0.000 0.903 2 G HN -0.026 8.317 8.290 0.088 0.000 0.574 3 S N 1.449 117.194 115.700 0.074 0.000 2.410 3 S HA 0.148 4.666 4.470 0.081 0.000 0.304 3 S C -1.124 173.548 174.600 0.119 0.000 1.095 3 S CA -0.769 57.478 58.200 0.078 0.000 1.089 3 S CB 0.834 64.055 63.200 0.035 0.000 0.968 3 S HN -0.235 8.107 8.310 0.053 0.000 0.480 4 W N 6.927 128.215 121.300 -0.020 0.000 3.412 4 W HA -0.014 4.650 4.660 0.008 0.000 0.236 4 W C -0.623 175.901 176.519 0.009 0.000 1.030 4 W CA 1.274 58.617 57.345 -0.004 0.000 1.850 4 W CB 1.255 30.705 29.460 -0.016 0.000 0.979 4 W HN 0.439 8.773 8.180 0.256 0.000 0.716 5 L N -4.609 116.839 121.223 0.374 0.000 2.478 5 L HA 0.054 4.567 4.340 0.289 0.000 0.223 5 L C 0.816 177.608 176.870 -0.130 0.000 1.140 5 L CA 2.286 57.180 54.840 0.089 0.000 0.842 5 L CB -0.338 41.635 42.059 -0.143 0.000 0.953 5 L HN -0.235 8.191 8.230 0.327 0.000 0.452 6 R N -0.813 119.680 120.500 -0.012 0.000 2.121 6 R HA 0.075 4.390 4.340 -0.042 0.000 0.206 6 R C 1.928 178.305 176.300 0.129 0.000 1.094 6 R CA 1.983 58.094 56.100 0.017 0.000 1.055 6 R CB -0.142 30.156 30.300 -0.004 0.000 0.964 6 R HN -0.136 8.108 8.270 0.045 0.053 0.473 7 D N -1.218 119.225 120.400 0.072 0.000 2.117 7 D HA -0.171 4.511 4.640 0.069 0.000 0.198 7 D C 2.156 178.505 176.300 0.081 0.000 0.982 7 D CA 3.317 57.347 54.000 0.049 0.000 0.828 7 D CB -0.047 40.735 40.800 -0.029 0.000 0.967 7 D HN 0.025 8.421 8.370 0.044 0.000 0.464 8 I N -1.043 119.556 120.570 0.048 0.000 2.928 8 I HA -0.298 3.909 4.170 0.063 0.000 0.266 8 I C 1.512 177.873 176.117 0.407 0.000 1.234 8 I CA 2.389 63.756 61.300 0.113 0.000 1.483 8 I CB -0.269 37.632 38.000 -0.165 0.000 1.097 8 I HN -0.787 7.416 8.210 -0.011 0.000 0.455 9 W N 0.357 121.706 121.300 0.082 0.000 2.358 9 W HA -0.507 4.212 4.660 0.099 0.000 0.303 9 W C 1.377 177.946 176.519 0.084 0.000 1.208 9 W CA 2.986 60.385 57.345 0.090 0.000 1.274 9 W CB 0.036 29.538 29.460 0.071 0.000 1.138 9 W HN -0.519 7.822 8.180 0.521 0.151 0.515 10 D N -1.449 119.113 120.400 0.270 0.000 2.117 10 D HA -0.380 4.314 4.640 0.091 0.000 0.197 10 D C 1.475 177.845 176.300 0.117 0.000 0.987 10 D CA 4.088 58.174 54.000 0.143 0.000 0.829 10 D CB -0.148 40.739 40.800 0.146 0.000 0.961 10 D HN -0.658 7.903 8.370 0.318 0.000 0.460 11 W N 0.170 121.463 121.300 -0.012 0.000 2.381 11 W HA -0.274 4.367 4.660 -0.033 0.000 0.301 11 W C 1.606 178.087 176.519 -0.063 0.000 1.205 11 W CA 3.824 61.146 57.345 -0.039 0.000 1.285 11 W CB 0.252 29.683 29.460 -0.049 0.000 1.133 11 W HN -0.886 7.508 8.180 0.356 0.000 0.521 12 I N -1.010 119.502 120.570 -0.097 0.000 2.335 12 I HA -0.660 3.091 4.170 -0.698 0.000 0.251 12 I C 1.993 177.859 176.117 -0.418 0.000 1.129 12 I CA 4.153 65.211 61.300 -0.403 0.000 1.402 12 I CB -0.137 37.690 38.000 -0.289 0.000 1.069 12 I HN 0.301 8.641 8.210 0.217 0.000 0.424 13 C N -0.265 118.852 119.300 -0.306 0.000 2.457 13 C HA -0.439 3.867 4.460 -0.257 0.000 0.278 13 C C 1.788 176.653 174.990 -0.209 0.000 1.309 13 C CA 4.794 63.669 59.018 -0.239 0.000 1.735 13 C CB -0.826 26.818 27.740 -0.159 0.000 1.992 13 C HN -0.229 7.752 8.230 -0.225 0.114 0.493 14 E N 1.006 121.071 120.200 -0.224 0.000 2.106 14 E HA -0.221 4.056 4.350 -0.121 0.000 0.192 14 E C 2.507 178.955 176.600 -0.253 0.000 0.984 14 E CA 3.035 59.320 56.400 -0.193 0.000 0.806 14 E CB 0.109 29.713 29.700 -0.160 0.000 0.750 14 E HN -0.578 7.564 8.360 -0.223 0.084 0.458 15 V N 0.219 119.868 119.914 -0.441 0.000 2.515 15 V HA -0.433 3.498 4.120 -0.315 0.000 0.250 15 V C 1.818 177.857 176.094 -0.093 0.000 1.058 15 V CA 4.052 66.130 62.300 -0.370 0.000 1.064 15 V CB -0.101 31.288 31.823 -0.723 0.000 0.675 15 V HN 0.021 7.845 8.190 -0.610 0.000 0.461 16 L N -0.415 120.714 121.223 -0.157 0.000 2.056 16 L HA -0.360 3.944 4.340 -0.061 0.000 0.207 16 L C 1.405 178.268 176.870 -0.011 0.000 1.078 16 L CA 3.361 58.151 54.840 -0.083 0.000 0.749 16 L CB -0.126 41.836 42.059 -0.160 0.000 0.901 16 L HN -0.612 7.360 8.230 -0.259 0.103 0.433 17 S N -1.583 114.091 115.700 -0.044 0.000 2.387 17 S HA -0.363 4.106 4.470 -0.003 0.000 0.226 17 S C 2.121 176.734 174.600 0.023 0.000 1.026 17 S CA 3.440 61.633 58.200 -0.012 0.000 0.972 17 S CB -0.353 62.827 63.200 -0.034 0.000 0.814 17 S HN -0.415 7.841 8.310 -0.090 0.000 0.477 18 D N 3.376 123.776 120.400 0.000 0.000 2.144 18 D HA -0.068 4.596 4.640 0.040 0.000 0.200 18 D C 1.990 178.321 176.300 0.052 0.000 0.978 18 D CA 3.434 57.439 54.000 0.009 0.000 0.833 18 D CB 0.129 40.882 40.800 -0.080 0.000 0.961 18 D HN -0.243 8.102 8.370 -0.043 0.000 0.470 19 F N -1.319 118.605 119.950 -0.045 0.000 2.202 19 F HA -0.353 4.168 4.527 -0.010 0.000 0.301 19 F C 1.880 177.710 175.800 0.051 0.000 1.082 19 F CA 3.786 61.777 58.000 -0.016 0.000 1.313 19 F CB 0.268 39.217 39.000 -0.085 0.000 1.024 19 F HN -0.091 8.313 8.300 0.173 0.000 0.495 20 K N -2.217 118.314 120.400 0.218 0.000 2.186 20 K HA -0.146 4.264 4.320 0.151 0.000 0.202 20 K C 1.934 178.601 176.600 0.111 0.000 1.052 20 K CA 2.719 59.090 56.287 0.140 0.000 0.965 20 K CB 0.055 32.601 32.500 0.078 0.000 0.746 20 K HN -0.677 7.552 8.250 0.179 0.128 0.457 21 T N -0.348 114.268 114.554 0.104 0.000 2.939 21 T HA -0.068 4.306 4.350 0.040 0.000 0.254 21 T C 1.095 175.846 174.700 0.086 0.000 1.041 21 T CA 3.395 65.536 62.100 0.069 0.000 1.142 21 T CB -0.211 68.688 68.868 0.051 0.000 0.874 21 T HN -0.430 7.786 8.240 0.106 0.088 0.452 22 W N 3.053 124.314 121.300 -0.065 0.000 2.317 22 W HA -0.377 4.236 4.660 -0.078 0.000 0.318 22 W C 1.574 178.055 176.519 -0.063 0.000 1.227 22 W CA 4.969 62.260 57.345 -0.090 0.000 1.269 22 W CB -0.006 29.350 29.460 -0.174 0.000 1.155 22 W HN 0.648 8.865 8.180 0.259 0.118 0.484 23 L N -3.197 118.212 121.223 0.310 0.000 2.131 23 L HA -0.441 4.021 4.340 0.202 0.000 0.210 23 L C 1.929 178.806 176.870 0.012 0.000 1.092 23 L CA 3.244 58.197 54.840 0.189 0.000 0.759 23 L CB -0.273 41.940 42.059 0.257 0.000 0.903 23 L HN -0.549 7.908 8.230 0.379 0.000 0.435 24 K N -0.842 119.565 120.400 0.010 0.000 2.076 24 K HA -0.267 4.043 4.320 -0.016 0.000 0.204 24 K C 2.398 178.946 176.600 -0.086 0.000 1.051 24 K CA 2.210 58.482 56.287 -0.025 0.000 0.949 24 K CB -0.275 32.224 32.500 -0.002 0.000 0.726 24 K HN -0.812 7.363 8.250 0.054 0.108 0.443 25 A N -0.714 122.029 122.820 -0.129 0.000 1.978 25 A HA -0.192 4.054 4.320 -0.123 0.000 0.220 25 A C 1.295 178.737 177.584 -0.236 0.000 1.170 25 A CA 2.660 54.591 52.037 -0.176 0.000 0.636 25 A CB -0.678 18.193 19.000 -0.215 0.000 0.810 25 A HN 0.543 8.513 8.150 -0.108 0.115 0.448 26 K N -3.066 117.139 120.400 -0.325 0.000 2.057 26 K HA -0.231 3.867 4.320 -0.370 0.000 0.207 26 K C 0.218 176.710 176.600 -0.179 0.000 1.049 26 K CA 2.066 58.157 56.287 -0.327 0.000 0.931 26 K CB 0.437 32.699 32.500 -0.396 0.000 0.714 26 K HN -0.491 7.526 8.250 -0.350 0.023 0.440 27 L N -2.964 118.184 121.223 -0.126 0.000 2.464 27 L HA 0.189 4.483 4.340 -0.077 0.000 0.264 27 L C -1.618 175.214 176.870 -0.064 0.000 1.062 27 L CA -0.637 54.156 54.840 -0.078 0.000 0.935 27 L CB 1.646 43.675 42.059 -0.052 0.000 1.603 27 L HN -0.731 7.424 8.230 -0.125 0.000 0.528 28 M N -3.452 116.121 119.600 -0.044 0.000 7.110 28 M HA -0.285 4.178 4.480 -0.028 0.000 0.157 28 M C -1.949 174.328 176.300 -0.039 0.000 0.634 28 M CA 0.350 55.628 55.300 -0.036 0.000 1.295 28 M CB 0.050 32.630 32.600 -0.033 0.000 0.556 28 M HN -0.147 8.120 8.290 -0.038 0.000 0.190 29 P HA -0.027 4.374 4.420 -0.033 0.000 0.203 29 P C -0.539 176.742 177.300 -0.032 0.000 1.211 29 P CA 1.221 64.303 63.100 -0.030 0.000 0.913 29 P CB 0.380 32.066 31.700 -0.023 0.000 0.745 30 Q N -0.458 119.326 119.800 -0.026 0.000 2.324 30 Q HA -0.035 4.289 4.340 -0.027 0.000 0.257 30 Q C -0.236 175.747 176.000 -0.028 0.000 1.080 30 Q CA 0.166 55.954 55.803 -0.025 0.000 0.907 30 Q CB -0.409 28.317 28.738 -0.019 0.000 1.274 30 Q HN 0.104 8.360 8.270 -0.023 0.000 0.434 31 L N 0.000 121.203 121.223 -0.034 0.000 2.949 31 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 31 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 31 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 31 L HN 0.000 8.208 8.230 -0.037 0.000 0.502