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 3a0h_1_X DATA FIRST_RESID 11 DATA SEQUENCE TITPSLKGFF IGLLSGAVVL GLTFAVLIAI SQID 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.683 174.700 -0.028 0.000 1.109 11 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 11 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 12 I N 1.074 121.613 120.570 -0.052 0.000 6.028 12 I HA -0.202 3.968 4.170 0.000 0.000 0.126 12 I C -0.004 176.079 176.117 -0.057 0.000 1.818 12 I CA 1.162 62.426 61.300 -0.061 0.000 2.061 12 I CB -2.625 35.370 38.000 -0.007 0.000 3.422 12 I HN 0.540 nan 8.210 nan 0.000 0.176 13 T N 1.597 116.114 114.554 -0.062 0.000 2.946 13 T HA 0.122 4.472 4.350 0.000 0.000 0.312 13 T C -0.900 173.773 174.700 -0.046 0.000 1.066 13 T CA -0.061 62.011 62.100 -0.046 0.000 1.138 13 T CB 0.363 69.203 68.868 -0.046 0.000 1.014 13 T HN 0.252 nan 8.240 nan 0.000 0.544 14 P HA -0.256 nan 4.420 nan 0.000 0.219 14 P C 1.870 179.156 177.300 -0.023 0.000 1.151 14 P CA 1.582 64.670 63.100 -0.021 0.000 0.850 14 P CB -0.009 31.683 31.700 -0.012 0.000 0.784 15 S N -1.070 114.614 115.700 -0.026 0.000 2.357 15 S HA -0.146 4.324 4.470 0.000 0.000 0.221 15 S C 1.925 176.508 174.600 -0.028 0.000 1.031 15 S CA 1.041 59.230 58.200 -0.018 0.000 0.982 15 S CB -1.407 61.781 63.200 -0.019 0.000 0.853 15 S HN 0.119 nan 8.310 nan 0.000 0.458 16 L N 1.645 122.821 121.223 -0.078 0.000 2.012 16 L HA -0.122 4.218 4.340 0.000 0.000 0.210 16 L C 2.700 179.430 176.870 -0.233 0.000 1.073 16 L CA 2.317 57.059 54.840 -0.162 0.000 0.748 16 L CB -0.622 41.298 42.059 -0.232 0.000 0.891 16 L HN 0.470 nan 8.230 nan 0.000 0.431 17 K N -0.288 120.009 120.400 -0.172 0.000 2.152 17 K HA -0.156 4.164 4.320 0.000 0.000 0.206 17 K C 1.891 178.476 176.600 -0.025 0.000 1.048 17 K CA 1.427 57.654 56.287 -0.100 0.000 0.933 17 K CB -0.477 32.008 32.500 -0.026 0.000 0.721 17 K HN 0.512 nan 8.250 nan 0.000 0.447 18 G N 0.782 109.573 108.800 -0.015 0.000 2.418 18 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 18 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 18 G C 1.274 176.183 174.900 0.015 0.000 1.158 18 G CA 0.669 45.775 45.100 0.011 0.000 0.771 18 G HN 0.394 nan 8.290 nan 0.000 0.545 19 F N 0.918 120.839 119.950 -0.049 0.000 2.060 19 F HA 0.060 4.587 4.527 0.000 0.000 0.295 19 F C 2.382 178.265 175.800 0.137 0.000 1.120 19 F CA 0.766 58.767 58.000 0.001 0.000 1.205 19 F CB -0.429 38.542 39.000 -0.049 0.000 0.986 19 F HN 0.086 nan 8.300 nan 0.000 0.470 20 F N 0.943 120.771 119.950 -0.203 0.000 2.063 20 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 20 F C 2.603 178.225 175.800 -0.298 0.000 1.109 20 F CA 1.380 59.238 58.000 -0.238 0.000 1.212 20 F CB -1.583 37.387 39.000 -0.050 0.000 0.973 20 F HN 0.042 nan 8.300 nan 0.000 0.480 21 I N -0.294 120.289 120.570 0.022 0.000 2.185 21 I HA -0.330 3.840 4.170 0.000 0.000 0.246 21 I C 2.676 178.710 176.117 -0.138 0.000 1.088 21 I CA 1.720 62.994 61.300 -0.044 0.000 1.347 21 I CB -1.092 36.895 38.000 -0.022 0.000 1.041 21 I HN 0.207 nan 8.210 nan 0.000 0.415 22 G N 0.633 109.286 108.800 -0.245 0.000 2.418 22 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 22 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 22 G C 1.732 176.427 174.900 -0.341 0.000 1.158 22 G CA 0.649 45.580 45.100 -0.281 0.000 0.771 22 G HN 0.386 nan 8.290 nan 0.000 0.545 23 L N -0.122 120.765 121.223 -0.560 0.000 1.989 23 L HA -0.053 4.287 4.340 0.000 0.000 0.211 23 L C 2.665 179.421 176.870 -0.189 0.000 1.071 23 L CA 1.075 55.697 54.840 -0.363 0.000 0.749 23 L CB -0.236 41.626 42.059 -0.328 0.000 0.890 23 L HN 0.064 nan 8.230 nan 0.000 0.431 24 L N 0.135 121.258 121.223 -0.167 0.000 2.043 24 L HA -0.215 4.125 4.340 0.000 0.000 0.212 24 L C 2.946 179.759 176.870 -0.095 0.000 1.075 24 L CA 2.290 57.062 54.840 -0.115 0.000 0.752 24 L CB -1.546 40.457 42.059 -0.093 0.000 0.891 24 L HN 0.568 nan 8.230 nan 0.000 0.432 25 S N -1.011 114.630 115.700 -0.097 0.000 2.382 25 S HA -0.102 4.368 4.470 0.000 0.000 0.228 25 S C 2.103 176.656 174.600 -0.079 0.000 1.027 25 S CA 0.879 59.033 58.200 -0.076 0.000 0.991 25 S CB -1.082 62.076 63.200 -0.069 0.000 0.823 25 S HN 0.430 nan 8.310 nan 0.000 0.469 26 G N 1.813 110.558 108.800 -0.092 0.000 2.421 26 G HA2 0.030 3.990 3.960 0.000 0.000 0.216 26 G HA3 0.030 3.990 3.960 0.000 0.000 0.216 26 G C 1.665 176.511 174.900 -0.091 0.000 1.171 26 G CA 0.851 45.902 45.100 -0.082 0.000 0.775 26 G HN 0.740 nan 8.290 nan 0.000 0.543 27 A N -0.054 122.712 122.820 -0.091 0.000 1.972 27 A HA 0.114 4.434 4.320 0.000 0.000 0.219 27 A C 2.589 180.118 177.584 -0.092 0.000 1.169 27 A CA 1.714 53.696 52.037 -0.092 0.000 0.635 27 A CB -0.517 18.435 19.000 -0.080 0.000 0.810 27 A HN 0.255 nan 8.150 nan 0.000 0.446 28 V N -0.164 119.703 119.914 -0.079 0.000 2.307 28 V HA -0.221 3.899 4.120 0.000 0.000 0.245 28 V C 2.595 178.647 176.094 -0.070 0.000 1.045 28 V CA 2.100 64.361 62.300 -0.066 0.000 1.024 28 V CB -0.594 31.196 31.823 -0.054 0.000 0.651 28 V HN 0.423 nan 8.190 nan 0.000 0.449 29 V N -0.510 119.358 119.914 -0.077 0.000 2.453 29 V HA -0.193 3.927 4.120 0.000 0.000 0.247 29 V C 2.217 178.239 176.094 -0.120 0.000 1.048 29 V CA 1.575 63.828 62.300 -0.077 0.000 1.049 29 V CB -0.675 31.108 31.823 -0.066 0.000 0.672 29 V HN 0.403 nan 8.190 nan 0.000 0.457 30 L N 0.863 121.980 121.223 -0.178 0.000 2.005 30 L HA 0.018 4.358 4.340 0.000 0.000 0.207 30 L C 2.795 179.458 176.870 -0.345 0.000 1.072 30 L CA 1.825 56.462 54.840 -0.338 0.000 0.744 30 L CB -1.315 40.521 42.059 -0.372 0.000 0.895 30 L HN 0.426 nan 8.230 nan 0.000 0.433 31 G N 0.199 108.877 108.800 -0.204 0.000 2.491 31 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 31 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 31 G C 1.597 176.477 174.900 -0.033 0.000 1.180 31 G CA 0.702 45.741 45.100 -0.101 0.000 0.774 31 G HN 0.165 nan 8.290 nan 0.000 0.562 32 L N 0.094 121.295 121.223 -0.037 0.000 2.012 32 L HA -0.136 4.204 4.340 0.000 0.000 0.210 32 L C 3.160 180.045 176.870 0.025 0.000 1.073 32 L CA 2.005 56.843 54.840 -0.004 0.000 0.748 32 L CB -1.010 41.041 42.059 -0.013 0.000 0.891 32 L HN 0.258 nan 8.230 nan 0.000 0.431 33 T N -0.485 114.071 114.554 0.004 0.000 2.684 33 T HA -0.186 4.164 4.350 0.000 0.000 0.267 33 T C 1.696 176.529 174.700 0.223 0.000 1.036 33 T CA 1.365 63.504 62.100 0.065 0.000 1.148 33 T CB -0.112 68.761 68.868 0.008 0.000 0.863 33 T HN 0.067 nan 8.240 nan 0.000 0.436 34 F N 1.425 121.373 119.950 -0.003 0.000 2.146 34 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 34 F C 2.636 178.435 175.800 -0.003 0.000 1.096 34 F CA 0.203 58.202 58.000 -0.002 0.000 1.275 34 F CB -1.501 37.497 39.000 -0.002 0.000 1.008 34 F HN 0.165 nan 8.300 nan 0.000 0.480 35 A N -0.189 122.752 122.820 0.202 0.000 1.865 35 A HA -0.189 4.131 4.320 0.000 0.000 0.217 35 A C 2.513 180.140 177.584 0.070 0.000 1.191 35 A CA 2.048 54.147 52.037 0.103 0.000 0.623 35 A CB -1.390 17.652 19.000 0.070 0.000 0.826 35 A HN 0.191 nan 8.150 nan 0.000 0.444 36 V N -0.169 119.787 119.914 0.070 0.000 2.407 36 V HA -0.200 3.920 4.120 0.000 0.000 0.248 36 V C 2.405 178.525 176.094 0.043 0.000 1.055 36 V CA 1.943 64.271 62.300 0.047 0.000 1.049 36 V CB -0.337 31.512 31.823 0.043 0.000 0.662 36 V HN 0.595 nan 8.190 nan 0.000 0.455 37 L N -0.547 120.715 121.223 0.064 0.000 2.056 37 L HA -0.136 4.204 4.340 0.000 0.000 0.207 37 L C 2.333 179.199 176.870 -0.007 0.000 1.078 37 L CA 1.452 56.312 54.840 0.035 0.000 0.749 37 L CB -0.303 41.789 42.059 0.055 0.000 0.901 37 L HN 0.313 nan 8.230 nan 0.000 0.433 38 I N -0.336 120.228 120.570 -0.010 0.000 2.439 38 I HA -0.167 4.003 4.170 0.000 0.000 0.251 38 I C 2.794 178.903 176.117 -0.013 0.000 1.139 38 I CA 1.224 62.505 61.300 -0.031 0.000 1.438 38 I CB -1.892 36.093 38.000 -0.026 0.000 1.085 38 I HN 0.137 nan 8.210 nan 0.000 0.427 39 A N 2.037 124.859 122.820 0.003 0.000 1.845 39 A HA -0.153 4.167 4.320 0.000 0.000 0.215 39 A C 2.365 179.949 177.584 0.000 0.000 1.195 39 A CA 1.605 53.645 52.037 0.005 0.000 0.616 39 A CB -0.907 18.101 19.000 0.012 0.000 0.832 39 A HN 0.362 nan 8.150 nan 0.000 0.443 40 I N 0.289 120.861 120.570 0.003 0.000 2.394 40 I HA -0.198 3.972 4.170 0.000 0.000 0.251 40 I C 2.789 178.902 176.117 -0.006 0.000 1.136 40 I CA 1.458 62.759 61.300 0.000 0.000 1.425 40 I CB -0.262 37.741 38.000 0.004 0.000 1.079 40 I HN 0.512 nan 8.210 nan 0.000 0.425 41 S N 0.539 116.232 115.700 -0.012 0.000 2.402 41 S HA -0.264 4.206 4.470 0.000 0.000 0.229 41 S C 2.030 176.620 174.600 -0.017 0.000 1.021 41 S CA 1.384 59.573 58.200 -0.019 0.000 0.974 41 S CB -0.186 62.994 63.200 -0.033 0.000 0.800 41 S HN 0.452 nan 8.310 nan 0.000 0.484 42 Q N -0.025 119.766 119.800 -0.015 0.000 2.230 42 Q HA 0.175 4.515 4.340 0.000 0.000 0.202 42 Q C 0.211 176.206 176.000 -0.008 0.000 0.963 42 Q CA 0.883 56.679 55.803 -0.012 0.000 0.866 42 Q CB -0.139 28.593 28.738 -0.010 0.000 0.931 42 Q HN 0.557 nan 8.270 nan 0.000 0.452 43 I N 1.957 122.523 120.570 -0.006 0.000 2.571 43 I HA 0.170 4.340 4.170 0.000 0.000 0.282 43 I C -0.551 175.563 176.117 -0.005 0.000 1.085 43 I CA 0.332 61.630 61.300 -0.004 0.000 1.677 43 I CB -0.345 37.653 38.000 -0.002 0.000 1.460 43 I HN 0.127 nan 8.210 nan 0.000 0.693 44 D N 0.000 120.396 120.400 -0.007 0.000 6.856 44 D HA 0.000 4.640 4.640 0.000 0.000 0.175 44 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 44 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 44 D HN 0.000 nan 8.370 nan 0.000 0.683