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 2axt_1_m DATA FIRST_RESID 5001 DATA SEQUENCE MEVNQLGLIA TALFVLVPSV FLIILYVQTE SQQKSS 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.298 176.300 -0.004 0.000 1.140 5001 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 5001 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 5002 E N 2.488 122.685 120.200 -0.004 0.000 2.028 5002 E HA 0.434 4.785 4.350 0.001 0.000 0.275 5002 E C -0.296 176.301 176.600 -0.006 0.000 1.171 5002 E CA -0.334 56.063 56.400 -0.005 0.000 1.186 5002 E CB 0.137 29.835 29.700 -0.005 0.000 1.256 5002 E HN 0.465 nan 8.360 nan 0.000 0.474 5003 V N 0.815 120.726 119.914 -0.006 0.000 3.170 5003 V HA 0.385 4.506 4.120 0.001 0.000 0.309 5003 V C 0.520 176.609 176.094 -0.008 0.000 1.071 5003 V CA -1.212 61.083 62.300 -0.008 0.000 1.063 5003 V CB 1.289 33.108 31.823 -0.007 0.000 1.123 5003 V HN 0.405 nan 8.190 nan 0.000 0.464 5004 N N 1.555 120.249 118.700 -0.011 0.000 2.468 5004 N HA 0.080 4.821 4.740 0.001 0.000 0.265 5004 N C 0.749 176.254 175.510 -0.009 0.000 1.199 5004 N CA 0.495 53.538 53.050 -0.011 0.000 0.928 5004 N CB 1.062 39.539 38.487 -0.016 0.000 1.059 5004 N HN 0.836 nan 8.380 nan 0.000 0.467 5005 Q N 2.628 122.425 119.800 -0.006 0.000 2.291 5005 Q HA 0.003 4.344 4.340 0.001 0.000 0.205 5005 Q C 0.887 176.885 176.000 -0.002 0.000 0.970 5005 Q CA 0.930 56.731 55.803 -0.004 0.000 0.876 5005 Q CB 0.167 28.903 28.738 -0.002 0.000 0.935 5005 Q HN 0.660 nan 8.270 nan 0.000 0.455 5006 L N -0.797 120.423 121.223 -0.004 0.000 2.611 5006 L HA 0.152 4.492 4.340 0.001 0.000 0.229 5006 L C 1.899 178.767 176.870 -0.005 0.000 1.137 5006 L CA -0.092 54.746 54.840 -0.003 0.000 0.901 5006 L CB -0.055 42.002 42.059 -0.004 0.000 1.098 5006 L HN 0.221 nan 8.230 nan 0.000 0.456 5007 G N 0.702 109.497 108.800 -0.008 0.000 2.402 5007 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 5007 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 5007 G C 1.462 176.360 174.900 -0.002 0.000 1.162 5007 G CA 0.314 45.407 45.100 -0.012 0.000 0.777 5007 G HN 0.239 nan 8.290 nan 0.000 0.539 5008 L N 0.247 121.472 121.223 0.003 0.000 2.191 5008 L HA 0.041 4.381 4.340 0.001 0.000 0.212 5008 L C 2.314 179.195 176.870 0.019 0.000 1.103 5008 L CA 1.333 56.179 54.840 0.011 0.000 0.769 5008 L CB -0.183 41.882 42.059 0.009 0.000 0.908 5008 L HN 0.218 nan 8.230 nan 0.000 0.438 5009 I N -1.094 119.487 120.570 0.018 0.000 2.556 5009 I HA 0.050 4.221 4.170 0.001 0.000 0.251 5009 I C 2.535 178.675 176.117 0.039 0.000 1.105 5009 I CA 1.064 62.380 61.300 0.027 0.000 1.436 5009 I CB -1.191 36.822 38.000 0.021 0.000 1.139 5009 I HN 0.123 nan 8.210 nan 0.000 0.438 5010 A N 0.063 122.899 122.820 0.026 0.000 1.986 5010 A HA -0.213 4.108 4.320 0.001 0.000 0.220 5010 A C 2.382 180.001 177.584 0.057 0.000 1.171 5010 A CA 2.601 54.654 52.037 0.027 0.000 0.640 5010 A CB -1.193 17.796 19.000 -0.018 0.000 0.811 5010 A HN 0.438 nan 8.150 nan 0.000 0.451 5011 T N -0.505 114.077 114.554 0.047 0.000 2.894 5011 T HA 0.203 4.553 4.350 0.001 0.000 0.258 5011 T C 2.287 177.065 174.700 0.130 0.000 1.043 5011 T CA 1.056 63.207 62.100 0.085 0.000 1.141 5011 T CB -0.318 68.575 68.868 0.042 0.000 0.873 5011 T HN 0.571 nan 8.240 nan 0.000 0.449 5012 A N 1.707 124.577 122.820 0.083 0.000 1.858 5012 A HA -0.006 4.314 4.320 0.001 0.000 0.216 5012 A C 2.284 179.916 177.584 0.080 0.000 1.190 5012 A CA 1.246 53.325 52.037 0.070 0.000 0.617 5012 A CB -0.930 18.098 19.000 0.046 0.000 0.827 5012 A HN 0.431 nan 8.150 nan 0.000 0.443 5013 L N -2.237 119.039 121.223 0.088 0.000 2.017 5013 L HA -0.150 4.191 4.340 0.001 0.000 0.208 5013 L C 2.485 179.419 176.870 0.105 0.000 1.073 5013 L CA 1.651 56.540 54.840 0.082 0.000 0.745 5013 L CB -0.729 41.376 42.059 0.077 0.000 0.894 5013 L HN 0.472 nan 8.230 nan 0.000 0.432 5014 F N 0.133 120.085 119.950 0.004 0.000 2.346 5014 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 5014 F C 1.818 177.623 175.800 0.009 0.000 1.070 5014 F CA 1.070 59.072 58.000 0.004 0.000 1.407 5014 F CB -0.011 38.989 39.000 0.001 0.000 1.072 5014 F HN -0.218 nan 8.300 nan 0.000 0.543 5015 V N -0.610 119.327 119.914 0.039 0.000 2.635 5015 V HA -0.131 3.990 4.120 0.001 0.000 0.233 5015 V C 2.206 178.275 176.094 -0.043 0.000 1.097 5015 V CA 1.009 63.294 62.300 -0.025 0.000 1.134 5015 V CB -0.648 31.204 31.823 0.048 0.000 0.841 5015 V HN 0.151 nan 8.190 nan 0.000 0.496 5016 L N 0.133 121.355 121.223 -0.001 0.000 1.951 5016 L HA -0.230 4.111 4.340 0.001 0.000 0.222 5016 L C 2.455 179.323 176.870 -0.003 0.000 1.078 5016 L CA 1.836 56.677 54.840 0.002 0.000 0.778 5016 L CB -1.209 40.859 42.059 0.016 0.000 0.893 5016 L HN 0.174 nan 8.230 nan 0.000 0.436 5017 V N 0.466 120.379 119.914 -0.003 0.000 2.238 5017 V HA -0.290 3.831 4.120 0.001 0.000 0.253 5017 V C 0.064 176.164 176.094 0.009 0.000 1.050 5017 V CA 2.972 65.272 62.300 0.001 0.000 1.045 5017 V CB -2.015 29.801 31.823 -0.011 0.000 0.670 5017 V HN 0.452 nan 8.190 nan 0.000 0.469 5018 P HA -0.140 nan 4.420 nan 0.000 0.218 5018 P C 1.963 179.308 177.300 0.075 0.000 1.149 5018 P CA 2.163 65.255 63.100 -0.013 0.000 0.817 5018 P CB -0.129 31.478 31.700 -0.154 0.000 0.785 5019 S N -0.620 115.078 115.700 -0.003 0.000 2.383 5019 S HA -0.091 4.379 4.470 0.001 0.000 0.229 5019 S C 1.993 176.609 174.600 0.026 0.000 1.030 5019 S CA 1.107 59.308 58.200 0.002 0.000 1.002 5019 S CB -0.922 62.262 63.200 -0.026 0.000 0.829 5019 S HN -0.083 nan 8.310 nan 0.000 0.467 5020 V N 1.299 121.240 119.914 0.044 0.000 2.453 5020 V HA -0.048 4.073 4.120 0.001 0.000 0.247 5020 V C 1.923 178.057 176.094 0.067 0.000 1.048 5020 V CA 1.793 64.119 62.300 0.043 0.000 1.049 5020 V CB -0.813 31.037 31.823 0.045 0.000 0.672 5020 V HN 0.681 nan 8.190 nan 0.000 0.457 5021 F N 0.721 120.659 119.950 -0.021 0.000 2.091 5021 F HA -0.248 4.279 4.527 0.000 0.000 0.299 5021 F C 1.969 177.769 175.800 -0.001 0.000 1.103 5021 F CA 1.893 59.885 58.000 -0.013 0.000 1.228 5021 F CB -0.330 38.655 39.000 -0.025 0.000 0.984 5021 F HN 0.064 nan 8.300 nan 0.000 0.477 5022 L N -0.139 121.006 121.223 -0.129 0.000 2.056 5022 L HA -0.196 4.145 4.340 0.001 0.000 0.207 5022 L C 2.569 179.357 176.870 -0.136 0.000 1.078 5022 L CA 1.311 56.024 54.840 -0.211 0.000 0.749 5022 L CB -0.753 41.282 42.059 -0.040 0.000 0.901 5022 L HN 0.196 nan 8.230 nan 0.000 0.433 5023 I N 0.047 120.577 120.570 -0.067 0.000 2.208 5023 I HA -0.333 3.838 4.170 0.001 0.000 0.245 5023 I C 2.505 178.621 176.117 -0.002 0.000 1.097 5023 I CA 1.507 62.796 61.300 -0.018 0.000 1.363 5023 I CB -0.259 37.734 38.000 -0.012 0.000 1.051 5023 I HN 0.197 nan 8.210 nan 0.000 0.413 5024 I N 0.703 121.236 120.570 -0.063 0.000 2.099 5024 I HA -0.343 3.828 4.170 0.001 0.000 0.239 5024 I C 2.582 178.639 176.117 -0.100 0.000 1.066 5024 I CA 1.698 62.956 61.300 -0.070 0.000 1.324 5024 I CB -0.444 37.507 38.000 -0.081 0.000 1.037 5024 I HN 0.205 nan 8.210 nan 0.000 0.401 5025 L N -0.342 120.754 121.223 -0.211 0.000 1.971 5025 L HA -0.318 4.023 4.340 0.001 0.000 0.215 5025 L C 2.759 179.580 176.870 -0.082 0.000 1.072 5025 L CA 2.012 56.736 54.840 -0.194 0.000 0.758 5025 L CB -1.189 40.675 42.059 -0.325 0.000 0.889 5025 L HN 0.275 nan 8.230 nan 0.000 0.433 5026 Y N 0.720 120.931 120.300 -0.148 0.000 2.040 5026 Y HA -0.321 4.230 4.550 0.002 0.000 0.275 5026 Y C 2.509 178.366 175.900 -0.072 0.000 1.171 5026 Y CA 2.235 60.278 58.100 -0.095 0.000 1.123 5026 Y CB -0.610 37.802 38.460 -0.080 0.000 0.963 5026 Y HN -0.158 nan 8.280 nan 0.000 0.493 5027 V N 1.251 121.183 119.914 0.031 0.000 2.287 5027 V HA -0.378 3.743 4.120 0.001 0.000 0.248 5027 V C 2.419 178.420 176.094 -0.156 0.000 1.053 5027 V CA 2.388 64.636 62.300 -0.086 0.000 1.027 5027 V CB -1.102 30.750 31.823 0.050 0.000 0.646 5027 V HN 0.699 nan 8.190 nan 0.000 0.447 5028 Q N -0.181 119.554 119.800 -0.109 0.000 2.364 5028 Q HA -0.164 4.176 4.340 0.001 0.000 0.209 5028 Q C 1.723 177.645 176.000 -0.131 0.000 0.977 5028 Q CA 2.372 58.115 55.803 -0.100 0.000 0.885 5028 Q CB -0.951 27.741 28.738 -0.077 0.000 0.941 5028 Q HN 0.516 nan 8.270 nan 0.000 0.464 5029 T N 0.664 115.103 114.554 -0.192 0.000 2.770 5029 T HA -0.059 4.291 4.350 0.001 0.000 0.258 5029 T C 1.370 175.935 174.700 -0.226 0.000 1.039 5029 T CA 1.040 63.020 62.100 -0.199 0.000 1.143 5029 T CB -0.157 68.573 68.868 -0.230 0.000 0.866 5029 T HN 0.301 nan 8.240 nan 0.000 0.428 5030 E N 1.929 121.919 120.200 -0.349 0.000 2.114 5030 E HA -0.133 4.218 4.350 0.001 0.000 0.199 5030 E C 2.468 178.972 176.600 -0.160 0.000 1.008 5030 E CA 1.621 57.848 56.400 -0.287 0.000 0.810 5030 E CB -0.656 28.834 29.700 -0.350 0.000 0.739 5030 E HN 0.638 nan 8.360 nan 0.000 0.456 5031 S N 0.410 116.029 115.700 -0.134 0.000 2.547 5031 S HA -0.093 4.378 4.470 0.001 0.000 0.235 5031 S C 1.498 176.057 174.600 -0.069 0.000 0.980 5031 S CA 0.430 58.579 58.200 -0.085 0.000 0.941 5031 S CB -0.204 62.955 63.200 -0.068 0.000 0.763 5031 S HN 0.253 nan 8.310 nan 0.000 0.532 5032 Q N 0.010 119.763 119.800 -0.078 0.000 2.466 5032 Q HA 0.194 4.535 4.340 0.001 0.000 0.210 5032 Q C 0.423 176.392 176.000 -0.052 0.000 0.961 5032 Q CA 0.391 56.158 55.803 -0.060 0.000 0.953 5032 Q CB 0.009 28.709 28.738 -0.063 0.000 1.011 5032 Q HN 0.420 nan 8.270 nan 0.000 0.516 5033 Q N -1.209 118.558 119.800 -0.055 0.000 2.147 5033 Q HA 0.161 4.502 4.340 0.001 0.000 0.287 5033 Q C 0.100 176.076 176.000 -0.041 0.000 0.863 5033 Q CA 0.683 56.459 55.803 -0.045 0.000 1.073 5033 Q CB 0.503 29.212 28.738 -0.049 0.000 1.298 5033 Q HN 0.209 nan 8.270 nan 0.000 0.411 5034 K N -0.980 119.396 120.400 -0.039 0.000 3.557 5034 K HA -0.268 4.053 4.320 0.001 0.000 0.292 5034 K C 0.727 177.306 176.600 -0.035 0.000 1.167 5034 K CA 1.607 57.875 56.287 -0.032 0.000 1.048 5034 K CB -2.776 29.709 32.500 -0.024 0.000 1.368 5034 K HN 0.601 nan 8.250 nan 0.000 0.425 5035 S N 0.761 116.435 115.700 -0.044 0.000 2.629 5035 S HA 0.415 4.886 4.470 0.001 0.000 0.302 5035 S C 0.550 175.123 174.600 -0.045 0.000 1.244 5035 S CA 1.553 59.727 58.200 -0.044 0.000 1.098 5035 S CB -0.570 62.594 63.200 -0.059 0.000 0.858 5035 S HN 2.281 nan 8.310 nan 0.000 0.502 5036 S N 0.000 115.685 115.700 -0.025 0.000 2.498 5036 S HA 0.000 4.471 4.470 0.001 0.000 0.327 5036 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 5036 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 5036 S HN 0.000 nan 8.310 nan 0.000 0.517