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 3kzi_1_I DATA FIRST_RESID 1 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N -0.299 119.878 120.200 -0.038 0.000 2.299 2 E HA 0.084 4.435 4.350 0.000 0.000 0.193 2 E C 1.200 177.763 176.600 -0.061 0.000 0.998 2 E CA 2.028 58.394 56.400 -0.056 0.000 0.851 2 E CB 0.039 29.711 29.700 -0.046 0.000 0.795 2 E HN 0.585 nan 8.360 nan 0.000 0.492 3 T N 1.075 115.605 114.554 -0.040 0.000 2.639 3 T HA -0.155 4.195 4.350 0.000 0.000 0.261 3 T C 1.709 176.390 174.700 -0.032 0.000 1.053 3 T CA 1.241 63.322 62.100 -0.032 0.000 1.158 3 T CB -0.580 68.278 68.868 -0.018 0.000 0.863 3 T HN 0.181 nan 8.240 nan 0.000 0.413 4 L N 1.691 122.901 121.223 -0.023 0.000 2.064 4 L HA -0.210 4.130 4.340 0.000 0.000 0.216 4 L C 2.348 179.205 176.870 -0.022 0.000 1.077 4 L CA 2.007 56.841 54.840 -0.011 0.000 0.766 4 L CB -0.523 41.532 42.059 -0.006 0.000 0.890 4 L HN 0.181 nan 8.230 nan 0.000 0.435 5 K N -0.367 119.988 120.400 -0.076 0.000 2.009 5 K HA -0.216 4.104 4.320 0.000 0.000 0.210 5 K C 2.135 178.613 176.600 -0.204 0.000 1.049 5 K CA 2.275 58.457 56.287 -0.176 0.000 0.929 5 K CB -0.338 32.000 32.500 -0.270 0.000 0.714 5 K HN 0.442 nan 8.250 nan 0.000 0.440 6 I N 0.965 121.445 120.570 -0.150 0.000 2.091 6 I HA -0.355 3.815 4.170 0.000 0.000 0.239 6 I C 2.286 178.430 176.117 0.045 0.000 1.061 6 I CA 1.968 63.229 61.300 -0.065 0.000 1.317 6 I CB -0.642 37.337 38.000 -0.036 0.000 1.031 6 I HN 0.362 nan 8.210 nan 0.000 0.401 7 T N 0.579 115.155 114.554 0.036 0.000 2.607 7 T HA -0.198 4.153 4.350 0.000 0.000 0.267 7 T C 1.973 176.747 174.700 0.123 0.000 1.049 7 T CA 1.803 63.943 62.100 0.067 0.000 1.162 7 T CB -0.681 68.214 68.868 0.045 0.000 0.863 7 T HN 0.111 nan 8.240 nan 0.000 0.424 8 V N 0.416 120.409 119.914 0.132 0.000 2.250 8 V HA -0.253 3.867 4.120 0.000 0.000 0.250 8 V C 2.284 178.552 176.094 0.290 0.000 1.060 8 V CA 1.853 64.267 62.300 0.190 0.000 1.030 8 V CB -0.903 31.034 31.823 0.189 0.000 0.643 8 V HN 0.417 nan 8.190 nan 0.000 0.445 9 Y N -0.316 120.016 120.300 0.053 0.000 2.114 9 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 9 Y C 2.443 178.392 175.900 0.081 0.000 1.165 9 Y CA 1.115 59.250 58.100 0.059 0.000 1.148 9 Y CB -0.749 37.737 38.460 0.042 0.000 0.972 9 Y HN 0.130 nan 8.280 nan 0.000 0.504 10 I N -0.963 119.751 120.570 0.240 0.000 2.076 10 I HA -0.286 3.884 4.170 0.000 0.000 0.237 10 I C 2.499 178.728 176.117 0.186 0.000 1.059 10 I CA 1.291 62.688 61.300 0.161 0.000 1.317 10 I CB -1.680 36.380 38.000 0.099 0.000 1.037 10 I HN 0.035 nan 8.210 nan 0.000 0.398 11 V N 0.977 121.015 119.914 0.207 0.000 2.317 11 V HA -0.279 3.842 4.120 0.000 0.000 0.251 11 V C 2.685 179.062 176.094 0.473 0.000 1.065 11 V CA 1.741 64.238 62.300 0.327 0.000 1.049 11 V CB -0.668 31.334 31.823 0.298 0.000 0.651 11 V HN 0.249 nan 8.190 nan 0.000 0.450 12 V N -0.579 119.510 119.914 0.292 0.000 2.548 12 V HA -0.201 3.920 4.120 0.000 0.000 0.249 12 V C 2.433 178.658 176.094 0.217 0.000 1.055 12 V CA 2.223 64.662 62.300 0.233 0.000 1.065 12 V CB -0.877 30.977 31.823 0.051 0.000 0.681 12 V HN 0.633 nan 8.190 nan 0.000 0.462 13 T N 0.201 114.862 114.554 0.177 0.000 2.737 13 T HA -0.182 4.168 4.350 0.000 0.000 0.265 13 T C 1.605 176.422 174.700 0.195 0.000 1.038 13 T CA 1.859 64.042 62.100 0.138 0.000 1.144 13 T CB -0.426 68.513 68.868 0.119 0.000 0.866 13 T HN 0.481 nan 8.240 nan 0.000 0.434 14 F N 1.277 121.246 119.950 0.032 0.000 2.021 14 F HA -0.297 4.230 4.527 0.000 0.000 0.297 14 F C 1.911 177.652 175.800 -0.098 0.000 1.152 14 F CA 1.671 59.611 58.000 -0.100 0.000 1.201 14 F CB -0.428 38.400 39.000 -0.287 0.000 0.951 14 F HN 0.091 nan 8.300 nan 0.000 0.504 15 F N 0.450 120.356 119.950 -0.074 0.000 2.120 15 F HA -0.261 4.267 4.527 0.000 0.000 0.300 15 F C 2.281 178.037 175.800 -0.074 0.000 1.095 15 F CA 1.567 59.452 58.000 -0.191 0.000 1.249 15 F CB -1.353 37.611 39.000 -0.059 0.000 0.995 15 F HN -0.134 nan 8.300 nan 0.000 0.480 16 V N 0.112 120.119 119.914 0.155 0.000 2.515 16 V HA -0.248 3.872 4.120 0.000 0.000 0.250 16 V C 2.266 178.418 176.094 0.098 0.000 1.058 16 V CA 1.357 63.718 62.300 0.102 0.000 1.064 16 V CB -0.580 31.266 31.823 0.038 0.000 0.675 16 V HN 0.330 nan 8.190 nan 0.000 0.461 17 L N -0.967 120.283 121.223 0.045 0.000 2.007 17 L HA -0.115 4.226 4.340 0.000 0.000 0.205 17 L C 2.413 179.319 176.870 0.060 0.000 1.073 17 L CA 1.400 56.248 54.840 0.012 0.000 0.744 17 L CB -0.615 41.520 42.059 0.127 0.000 0.898 17 L HN 0.246 nan 8.230 nan 0.000 0.435 18 L N -0.835 120.369 121.223 -0.032 0.000 2.151 18 L HA -0.308 4.032 4.340 0.000 0.000 0.215 18 L C 2.552 179.430 176.870 0.014 0.000 1.084 18 L CA 1.540 56.328 54.840 -0.086 0.000 0.764 18 L CB -0.517 41.326 42.059 -0.360 0.000 0.891 18 L HN 0.232 nan 8.230 nan 0.000 0.435 19 F N -0.324 119.586 119.950 -0.066 0.000 2.149 19 F HA -0.131 4.396 4.527 0.000 0.000 0.294 19 F C 2.191 177.997 175.800 0.010 0.000 1.095 19 F CA 1.392 59.374 58.000 -0.029 0.000 1.276 19 F CB -0.142 38.875 39.000 0.029 0.000 1.023 19 F HN -0.273 nan 8.300 nan 0.000 0.480 20 V N -0.217 119.730 119.914 0.056 0.000 2.270 20 V HA -0.265 3.855 4.120 0.000 0.000 0.245 20 V C 2.109 178.142 176.094 -0.102 0.000 1.043 20 V CA 1.630 63.882 62.300 -0.081 0.000 1.014 20 V CB -0.980 30.752 31.823 -0.151 0.000 0.645 20 V HN 0.227 nan 8.190 nan 0.000 0.447 21 F N 1.657 121.580 119.950 -0.044 0.000 2.664 21 F HA 0.044 4.571 4.527 0.000 0.000 0.297 21 F C 1.995 177.720 175.800 -0.124 0.000 1.164 21 F CA 0.786 58.748 58.000 -0.063 0.000 1.472 21 F CB -1.225 37.746 39.000 -0.048 0.000 1.108 21 F HN 0.166 nan 8.300 nan 0.000 0.596 22 G N -1.003 107.761 108.800 -0.061 0.000 2.508 22 G HA2 -0.149 3.811 3.960 0.000 0.000 0.212 22 G HA3 -0.149 3.811 3.960 0.000 0.000 0.212 22 G C 1.419 176.135 174.900 -0.307 0.000 1.206 22 G CA 0.097 45.046 45.100 -0.253 0.000 0.822 22 G HN 0.194 nan 8.290 nan 0.000 0.550 23 F N 0.992 120.790 119.950 -0.254 0.000 2.333 23 F HA 0.144 4.671 4.527 0.000 0.000 0.300 23 F C 2.487 178.221 175.800 -0.111 0.000 1.083 23 F CA 0.417 58.291 58.000 -0.209 0.000 1.395 23 F CB -0.237 38.580 39.000 -0.305 0.000 1.056 23 F HN 0.008 nan 8.300 nan 0.000 0.529 24 L N -0.958 120.306 121.223 0.069 0.000 2.093 24 L HA -0.190 4.150 4.340 0.000 0.000 0.208 24 L C 1.787 178.691 176.870 0.056 0.000 1.085 24 L CA 0.906 55.793 54.840 0.078 0.000 0.755 24 L CB -0.671 41.462 42.059 0.124 0.000 0.904 24 L HN -0.119 nan 8.230 nan 0.000 0.435 25 S N 0.964 116.680 115.700 0.027 0.000 3.170 25 S HA 0.063 4.533 4.470 0.000 0.000 0.252 25 S C 1.028 175.628 174.600 -0.001 0.000 1.047 25 S CA 0.610 58.810 58.200 0.000 0.000 1.194 25 S CB -1.282 61.897 63.200 -0.034 0.000 0.916 25 S HN 0.627 nan 8.310 nan 0.000 0.506 26 G N 1.746 110.558 108.800 0.019 0.000 2.374 26 G HA2 -0.267 3.693 3.960 0.000 0.000 0.289 26 G HA3 -0.267 3.693 3.960 0.000 0.000 0.289 26 G C 0.265 175.178 174.900 0.022 0.000 1.004 26 G CA 0.265 45.377 45.100 0.020 0.000 1.292 26 G HN 0.540 nan 8.290 nan 0.000 0.502 27 D N 0.351 120.781 120.400 0.051 0.000 2.162 27 D HA 0.027 4.667 4.640 0.000 0.000 0.203 27 D C 0.583 176.921 176.300 0.064 0.000 0.967 27 D CA 1.066 55.109 54.000 0.072 0.000 0.840 27 D CB -0.156 40.770 40.800 0.210 0.000 0.972 27 D HN 0.402 nan 8.370 nan 0.000 0.482 28 P HA -0.190 nan 4.420 nan 0.000 0.216 28 P C 1.130 178.445 177.300 0.025 0.000 1.154 28 P CA 1.977 65.099 63.100 0.035 0.000 0.865 28 P CB -0.150 31.564 31.700 0.023 0.000 0.789 29 A N 0.133 122.965 122.820 0.020 0.000 1.884 29 A HA -0.231 4.089 4.320 0.000 0.000 0.219 29 A C 1.313 178.903 177.584 0.011 0.000 1.197 29 A CA 1.314 53.358 52.037 0.012 0.000 0.637 29 A CB -1.292 17.712 19.000 0.007 0.000 0.827 29 A HN 0.166 nan 8.150 nan 0.000 0.450 30 R N 1.164 121.671 120.500 0.012 0.000 2.498 30 R HA 0.218 4.558 4.340 0.000 0.000 0.334 30 R C -0.570 175.739 176.300 0.016 0.000 1.106 30 R CA 0.680 56.786 56.100 0.009 0.000 0.995 30 R CB -0.716 29.586 30.300 0.003 0.000 0.989 30 R HN 0.868 nan 8.270 nan 0.000 0.455 31 N N 1.061 119.768 118.700 0.011 0.000 4.046 31 N HA 0.088 4.828 4.740 0.000 0.000 0.217 31 N C -2.717 172.798 175.510 0.009 0.000 1.317 31 N CA -1.126 51.932 53.050 0.013 0.000 0.871 31 N CB 0.821 39.318 38.487 0.016 0.000 1.461 31 N HN -0.117 nan 8.380 nan 0.000 0.489 32 P HA -0.187 nan 4.420 nan 0.000 0.212 32 P C 0.199 177.502 177.300 0.005 0.000 1.174 32 P CA 1.860 64.963 63.100 0.006 0.000 0.934 32 P CB 0.093 31.797 31.700 0.006 0.000 0.791 33 K N -1.725 118.679 120.400 0.005 0.000 4.267 33 K HA 0.295 4.615 4.320 0.000 0.000 0.252 33 K C -0.052 176.551 176.600 0.004 0.000 1.021 33 K CA -0.507 55.782 56.287 0.004 0.000 1.869 33 K CB 0.076 32.578 32.500 0.003 0.000 3.055 33 K HN -0.317 nan 8.250 nan 0.000 0.788 34 R N 1.846 122.348 120.500 0.004 0.000 3.150 34 R HA -0.136 4.204 4.340 0.000 0.000 0.279 34 R C -0.619 175.684 176.300 0.005 0.000 0.742 34 R CA 1.215 57.317 56.100 0.004 0.000 1.080 34 R CB -0.521 29.781 30.300 0.003 0.000 0.918 34 R HN 0.451 nan 8.270 nan 0.000 0.386 35 K N 0.000 120.402 120.400 0.004 0.000 0.000 35 K HA 0.000 4.320 4.320 0.000 0.000 0.000 35 K CA 0.000 56.290 56.287 0.005 0.000 0.000 35 K CB 0.000 32.503 32.500 0.006 0.000 0.000 35 K HN 0.000 nan 8.250 nan 0.000 0.000