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 3a0b_1_l DATA FIRST_RESID 5001 DATA SEQUENCE MEPNPNRQPV ELNRTSLYLG LLLILVLALL FSSYFFN 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 0.000 176.300 176.300 -0.000 0.000 1.140 5001 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 5001 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 5002 E N 4.157 124.357 120.200 -0.000 0.000 2.231 5002 E HA 0.603 4.957 4.350 0.007 0.000 0.277 5002 E C -2.001 174.599 176.600 -0.000 0.000 0.999 5002 E CA -1.075 55.325 56.400 -0.000 0.000 0.827 5002 E CB 0.843 30.543 29.700 -0.000 0.000 1.101 5002 E HN 0.530 nan 8.360 nan 0.000 0.393 5003 P HA -0.070 nan 4.420 nan 0.000 0.272 5003 P C -0.242 177.058 177.300 -0.000 0.000 1.225 5003 P CA -0.043 63.057 63.100 -0.000 0.000 0.800 5003 P CB 0.629 32.329 31.700 -0.000 0.000 0.894 5004 N N 0.631 119.330 118.700 -0.000 0.000 2.399 5004 N HA 0.207 4.951 4.740 0.007 0.000 0.295 5004 N C -1.422 174.087 175.510 -0.001 0.000 1.048 5004 N CA -1.716 51.334 53.050 -0.001 0.000 0.886 5004 N CB 1.709 40.196 38.487 -0.001 0.000 1.185 5004 N HN 0.272 nan 8.380 nan 0.000 0.487 5005 P HA 0.067 nan 4.420 nan 0.000 0.224 5005 P C 0.124 177.423 177.300 -0.001 0.000 1.159 5005 P CA 0.502 63.602 63.100 -0.001 0.000 0.824 5005 P CB 0.548 32.248 31.700 -0.001 0.000 0.833 5006 N N 1.210 119.910 118.700 -0.001 0.000 2.668 5006 N HA -0.051 4.693 4.740 0.007 0.000 0.201 5006 N C 0.318 175.827 175.510 -0.001 0.000 1.408 5006 N CA 0.525 53.575 53.050 -0.001 0.000 0.905 5006 N CB -0.204 38.282 38.487 -0.001 0.000 1.093 5006 N HN 0.186 nan 8.380 nan 0.000 0.453 5007 R N 2.011 122.510 120.500 -0.001 0.000 3.752 5007 R HA 0.096 4.440 4.340 0.007 0.000 0.291 5007 R C 0.658 176.958 176.300 -0.000 0.000 1.433 5007 R CA -0.226 55.873 56.100 -0.001 0.000 1.518 5007 R CB 0.198 30.498 30.300 -0.001 0.000 1.413 5007 R HN 0.336 nan 8.270 nan 0.000 0.676 5008 Q N 1.241 121.041 119.800 -0.000 0.000 2.584 5008 Q HA 0.219 4.563 4.340 0.007 0.000 0.235 5008 Q C -1.818 174.182 176.000 -0.000 0.000 1.079 5008 Q CA -1.185 54.618 55.803 -0.000 0.000 0.977 5008 Q CB -0.496 28.242 28.738 -0.000 0.000 1.293 5008 Q HN 0.123 nan 8.270 nan 0.000 0.553 5009 P HA 0.134 nan 4.420 nan 0.000 0.278 5009 P C -0.616 176.684 177.300 0.001 0.000 1.238 5009 P CA -0.480 62.621 63.100 0.000 0.000 0.794 5009 P CB 0.981 32.681 31.700 0.001 0.000 0.955 5010 V N 3.589 123.504 119.914 0.001 0.000 2.455 5010 V HA 0.086 4.210 4.120 0.007 0.000 0.273 5010 V C 0.583 176.679 176.094 0.003 0.000 1.045 5010 V CA -0.372 61.929 62.300 0.001 0.000 0.976 5010 V CB 0.110 31.934 31.823 0.001 0.000 0.993 5010 V HN 0.650 nan 8.190 nan 0.000 0.475 5011 E N 8.289 128.490 120.200 0.003 0.000 2.200 5011 E HA 0.421 4.775 4.350 0.007 0.000 0.283 5011 E C -1.126 175.477 176.600 0.006 0.000 1.015 5011 E CA -0.664 55.738 56.400 0.004 0.000 0.819 5011 E CB 2.012 31.713 29.700 0.003 0.000 1.081 5011 E HN 0.492 nan 8.360 nan 0.000 0.397 5012 L N 3.444 124.672 121.223 0.009 0.000 2.847 5012 L HA 0.215 4.559 4.340 0.007 0.000 0.261 5012 L C -1.862 175.018 176.870 0.017 0.000 0.926 5012 L CA -0.402 54.446 54.840 0.014 0.000 1.010 5012 L CB 1.598 43.666 42.059 0.015 0.000 1.538 5012 L HN 0.863 nan 8.230 nan 0.000 0.465 5013 N N 3.383 122.095 118.700 0.019 0.000 2.492 5013 N HA 0.340 5.084 4.740 0.007 0.000 0.289 5013 N C 0.667 176.196 175.510 0.032 0.000 1.133 5013 N CA -0.640 52.421 53.050 0.017 0.000 0.961 5013 N CB 1.144 39.635 38.487 0.006 0.000 1.186 5013 N HN 0.569 nan 8.380 nan 0.000 0.493 5014 R N 0.576 121.087 120.500 0.018 0.000 2.316 5014 R HA -0.079 4.265 4.340 0.007 0.000 0.232 5014 R C -0.142 176.149 176.300 -0.014 0.000 1.137 5014 R CA 1.402 57.514 56.100 0.020 0.000 1.012 5014 R CB -0.640 29.642 30.300 -0.031 0.000 0.859 5014 R HN 0.822 nan 8.270 nan 0.000 0.474 5015 T N -1.739 112.807 114.554 -0.013 0.000 2.964 5015 T HA 0.007 4.361 4.350 0.007 0.000 0.249 5015 T C 1.423 176.171 174.700 0.079 0.000 1.000 5015 T CA 0.564 62.650 62.100 -0.024 0.000 0.992 5015 T CB 0.258 69.082 68.868 -0.073 0.000 1.087 5015 T HN 0.187 nan 8.240 nan 0.000 0.489 5016 S N 2.361 118.097 115.700 0.061 0.000 2.368 5016 S HA -0.106 4.368 4.470 0.007 0.000 0.225 5016 S C 2.188 176.838 174.600 0.084 0.000 1.030 5016 S CA 1.446 59.681 58.200 0.058 0.000 0.999 5016 S CB -0.392 62.829 63.200 0.035 0.000 0.844 5016 S HN 0.416 nan 8.310 nan 0.000 0.459 5017 L N 0.220 121.512 121.223 0.115 0.000 2.046 5017 L HA 0.086 4.430 4.340 0.007 0.000 0.208 5017 L C 1.991 178.933 176.870 0.120 0.000 1.077 5017 L CA 1.803 56.707 54.840 0.106 0.000 0.747 5017 L CB -1.998 40.132 42.059 0.117 0.000 0.896 5017 L HN 0.253 nan 8.230 nan 0.000 0.432 5018 Y N 0.509 120.807 120.300 -0.003 0.000 2.181 5018 Y HA -0.108 4.445 4.550 0.005 0.000 0.288 5018 Y C 2.447 178.346 175.900 -0.002 0.000 1.146 5018 Y CA 1.837 59.936 58.100 -0.002 0.000 1.164 5018 Y CB -0.612 37.848 38.460 -0.001 0.000 0.982 5018 Y HN 0.193 nan 8.280 nan 0.000 0.515 5019 L N -1.648 119.667 121.223 0.154 0.000 2.046 5019 L HA -0.121 4.223 4.340 0.007 0.000 0.208 5019 L C 2.669 179.563 176.870 0.040 0.000 1.077 5019 L CA 1.348 56.236 54.840 0.079 0.000 0.747 5019 L CB -1.369 40.725 42.059 0.058 0.000 0.896 5019 L HN 0.231 nan 8.230 nan 0.000 0.432 5020 G N 0.329 109.149 108.800 0.033 0.000 2.402 5020 G HA2 -0.175 3.789 3.960 0.007 0.000 0.216 5020 G HA3 -0.175 3.789 3.960 0.007 0.000 0.216 5020 G C 1.614 176.504 174.900 -0.017 0.000 1.162 5020 G CA 0.221 45.324 45.100 0.005 0.000 0.777 5020 G HN 0.105 nan 8.290 nan 0.000 0.539 5021 L N 0.180 121.380 121.223 -0.037 0.000 2.056 5021 L HA 0.117 4.461 4.340 0.007 0.000 0.207 5021 L C 2.734 179.568 176.870 -0.060 0.000 1.078 5021 L CA 1.239 56.029 54.840 -0.082 0.000 0.749 5021 L CB -0.885 41.061 42.059 -0.188 0.000 0.901 5021 L HN 0.305 nan 8.230 nan 0.000 0.433 5022 L N -0.170 121.031 121.223 -0.037 0.000 1.943 5022 L HA -0.278 4.066 4.340 0.007 0.000 0.215 5022 L C 2.613 179.477 176.870 -0.009 0.000 1.074 5022 L CA 1.772 56.603 54.840 -0.015 0.000 0.759 5022 L CB -0.539 41.529 42.059 0.015 0.000 0.888 5022 L HN 0.242 nan 8.230 nan 0.000 0.433 5023 L N -0.099 121.122 121.223 -0.004 0.000 2.171 5023 L HA -0.295 4.049 4.340 0.007 0.000 0.216 5023 L C 2.181 179.040 176.870 -0.018 0.000 1.084 5023 L CA 2.356 57.192 54.840 -0.008 0.000 0.771 5023 L CB -0.637 41.416 42.059 -0.010 0.000 0.890 5023 L HN 0.500 nan 8.230 nan 0.000 0.437 5024 I N -1.819 118.736 120.570 -0.025 0.000 2.339 5024 I HA -0.190 3.984 4.170 0.007 0.000 0.245 5024 I C 2.288 178.392 176.117 -0.022 0.000 1.096 5024 I CA 1.216 62.497 61.300 -0.032 0.000 1.408 5024 I CB 0.084 38.061 38.000 -0.039 0.000 1.092 5024 I HN 0.406 nan 8.210 nan 0.000 0.423 5025 L N -0.133 121.077 121.223 -0.022 0.000 2.027 5025 L HA -0.162 4.182 4.340 0.007 0.000 0.206 5025 L C 2.412 179.289 176.870 0.012 0.000 1.074 5025 L CA 1.369 56.201 54.840 -0.013 0.000 0.745 5025 L CB -0.245 41.799 42.059 -0.025 0.000 0.898 5025 L HN 0.096 nan 8.230 nan 0.000 0.433 5026 V N -0.119 119.804 119.914 0.016 0.000 2.358 5026 V HA -0.246 3.878 4.120 0.007 0.000 0.246 5026 V C 2.431 178.560 176.094 0.060 0.000 1.047 5026 V CA 1.613 63.935 62.300 0.037 0.000 1.035 5026 V CB -0.284 31.558 31.823 0.032 0.000 0.658 5026 V HN 0.473 nan 8.190 nan 0.000 0.452 5027 L N 0.569 121.814 121.223 0.037 0.000 2.051 5027 L HA -0.224 4.120 4.340 0.007 0.000 0.214 5027 L C 2.503 179.440 176.870 0.113 0.000 1.076 5027 L CA 2.983 57.845 54.840 0.036 0.000 0.758 5027 L CB -1.502 40.535 42.059 -0.038 0.000 0.890 5027 L HN 0.390 nan 8.230 nan 0.000 0.433 5028 A N -0.299 122.578 122.820 0.094 0.000 1.858 5028 A HA -0.239 4.085 4.320 0.007 0.000 0.216 5028 A C 2.234 179.921 177.584 0.171 0.000 1.190 5028 A CA 1.679 53.801 52.037 0.141 0.000 0.617 5028 A CB -0.929 18.105 19.000 0.057 0.000 0.827 5028 A HN 0.444 nan 8.150 nan 0.000 0.443 5029 L N -0.173 121.119 121.223 0.116 0.000 1.976 5029 L HA -0.239 4.105 4.340 0.007 0.000 0.223 5029 L C 2.367 179.332 176.870 0.158 0.000 1.081 5029 L CA 2.424 57.329 54.840 0.109 0.000 0.784 5029 L CB -0.787 41.321 42.059 0.081 0.000 0.896 5029 L HN 0.556 nan 8.230 nan 0.000 0.438 5030 L N -1.628 119.713 121.223 0.197 0.000 1.929 5030 L HA -0.323 4.021 4.340 0.007 0.000 0.229 5030 L C 2.261 179.363 176.870 0.387 0.000 1.086 5030 L CA 2.009 57.014 54.840 0.275 0.000 0.798 5030 L CB -0.694 41.539 42.059 0.290 0.000 0.898 5030 L HN 0.222 nan 8.230 nan 0.000 0.436 5031 F N 0.633 120.704 119.950 0.202 0.000 2.549 5031 F HA -0.220 4.310 4.527 0.005 0.000 0.295 5031 F C 2.708 178.674 175.800 0.276 0.000 1.124 5031 F CA 1.308 59.426 58.000 0.198 0.000 1.482 5031 F CB -0.463 38.620 39.000 0.137 0.000 1.108 5031 F HN 0.408 nan 8.300 nan 0.000 0.602 5032 S N -2.098 113.832 115.700 0.383 0.000 2.371 5032 S HA -0.118 4.356 4.470 0.007 0.000 0.221 5032 S C 2.289 176.951 174.600 0.104 0.000 1.036 5032 S CA 1.071 59.458 58.200 0.311 0.000 0.965 5032 S CB -0.590 62.668 63.200 0.098 0.000 0.845 5032 S HN 0.187 nan 8.310 nan 0.000 0.475 5033 S N 1.051 116.744 115.700 -0.012 0.000 2.383 5033 S HA -0.034 4.440 4.470 0.007 0.000 0.229 5033 S C 1.293 175.766 174.600 -0.212 0.000 1.030 5033 S CA 1.370 59.498 58.200 -0.119 0.000 1.002 5033 S CB -0.697 62.315 63.200 -0.313 0.000 0.829 5033 S HN 0.705 nan 8.310 nan 0.000 0.467 5034 Y N -0.047 120.169 120.300 -0.139 0.000 2.680 5034 Y HA 0.078 4.630 4.550 0.005 0.000 0.303 5034 Y C 1.378 177.068 175.900 -0.349 0.000 1.166 5034 Y CA 0.221 58.143 58.100 -0.297 0.000 1.344 5034 Y CB -0.640 37.492 38.460 -0.546 0.000 1.002 5034 Y HN 0.267 nan 8.280 nan 0.000 0.537 5035 F N -3.033 116.913 119.950 -0.006 0.000 2.399 5035 F HA 0.005 4.536 4.527 0.006 0.000 0.282 5035 F C 1.688 177.508 175.800 0.033 0.000 1.027 5035 F CA 0.085 58.066 58.000 -0.033 0.000 1.333 5035 F CB -0.419 38.492 39.000 -0.148 0.000 1.132 5035 F HN -0.121 nan 8.300 nan 0.000 0.590 5036 F N 0.688 120.746 119.950 0.181 0.000 2.269 5036 F HA -0.111 4.419 4.527 0.006 0.000 0.301 5036 F C 1.418 177.235 175.800 0.029 0.000 1.082 5036 F CA 0.715 58.762 58.000 0.079 0.000 1.360 5036 F CB -1.031 37.990 39.000 0.035 0.000 1.041 5036 F HN -0.008 nan 8.300 nan 0.000 0.512 5037 N N 0.000 118.807 118.700 0.179 0.000 1.763 5037 N HA 0.000 4.744 4.740 0.007 0.000 0.220 5037 N CA 0.000 53.094 53.050 0.074 0.000 0.885 5037 N CB 0.000 38.534 38.487 0.079 0.000 1.341 5037 N HN 0.000 nan 8.380 nan 0.000 0.667