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_i DATA FIRST_RESID 5001 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 176.292 176.300 -0.013 0.000 1.140 5001 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 5001 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 5002 E N -0.021 120.167 120.200 -0.021 0.000 2.136 5002 E HA -0.249 4.093 4.350 -0.013 0.000 0.202 5002 E C 0.955 177.529 176.600 -0.045 0.000 1.019 5002 E CA 2.536 58.913 56.400 -0.038 0.000 0.819 5002 E CB -0.097 29.579 29.700 -0.041 0.000 0.739 5002 E HN 0.693 nan 8.360 nan 0.000 0.458 5003 T N 1.117 115.653 114.554 -0.031 0.000 2.760 5003 T HA -0.210 4.133 4.350 -0.013 0.000 0.269 5003 T C 1.622 176.312 174.700 -0.018 0.000 1.047 5003 T CA 1.236 63.321 62.100 -0.026 0.000 1.139 5003 T CB -0.224 68.635 68.868 -0.015 0.000 0.855 5003 T HN 0.140 nan 8.240 nan 0.000 0.471 5004 L N 1.093 122.310 121.223 -0.009 0.000 2.240 5004 L HA 0.206 4.538 4.340 -0.013 0.000 0.211 5004 L C 2.177 179.060 176.870 0.020 0.000 1.106 5004 L CA 1.493 56.339 54.840 0.010 0.000 0.793 5004 L CB -0.647 41.421 42.059 0.015 0.000 0.927 5004 L HN 0.085 nan 8.230 nan 0.000 0.446 5005 K N 0.393 120.782 120.400 -0.018 0.000 1.980 5005 K HA -0.244 4.068 4.320 -0.013 0.000 0.223 5005 K C 2.064 178.633 176.600 -0.052 0.000 1.052 5005 K CA 2.798 59.054 56.287 -0.051 0.000 0.974 5005 K CB -0.420 31.958 32.500 -0.203 0.000 0.734 5005 K HN 0.423 nan 8.250 nan 0.000 0.447 5006 I N 1.042 121.506 120.570 -0.176 0.000 2.099 5006 I HA -0.261 3.901 4.170 -0.013 0.000 0.239 5006 I C 2.518 178.692 176.117 0.094 0.000 1.066 5006 I CA 2.597 63.840 61.300 -0.096 0.000 1.324 5006 I CB -2.617 35.323 38.000 -0.100 0.000 1.037 5006 I HN 0.485 nan 8.210 nan 0.000 0.401 5007 T N 0.608 115.197 114.554 0.058 0.000 2.751 5007 T HA -0.172 4.170 4.350 -0.013 0.000 0.268 5007 T C 1.941 176.715 174.700 0.123 0.000 1.045 5007 T CA 2.402 64.550 62.100 0.079 0.000 1.142 5007 T CB -1.315 67.583 68.868 0.050 0.000 0.851 5007 T HN 0.260 nan 8.240 nan 0.000 0.474 5008 V N 0.084 120.089 119.914 0.152 0.000 2.283 5008 V HA -0.062 4.051 4.120 -0.013 0.000 0.243 5008 V C 2.387 178.614 176.094 0.222 0.000 1.039 5008 V CA 1.739 64.139 62.300 0.168 0.000 1.016 5008 V CB -0.962 30.972 31.823 0.186 0.000 0.650 5008 V HN 0.551 nan 8.190 nan 0.000 0.449 5009 Y N -0.029 120.286 120.300 0.026 0.000 2.097 5009 Y HA -0.275 4.270 4.550 -0.009 0.000 0.282 5009 Y C 2.423 178.361 175.900 0.064 0.000 1.152 5009 Y CA 1.789 59.909 58.100 0.034 0.000 1.136 5009 Y CB -0.352 38.124 38.460 0.027 0.000 0.975 5009 Y HN 0.137 nan 8.280 nan 0.000 0.498 5010 I N -0.508 120.217 120.570 0.257 0.000 2.064 5010 I HA -0.434 3.729 4.170 -0.013 0.000 0.234 5010 I C 2.229 178.496 176.117 0.251 0.000 1.019 5010 I CA 1.917 63.337 61.300 0.200 0.000 1.301 5010 I CB -0.943 37.145 38.000 0.146 0.000 1.017 5010 I HN 0.035 nan 8.210 nan 0.000 0.392 5011 V N 0.538 120.606 119.914 0.256 0.000 2.278 5011 V HA -0.314 3.798 4.120 -0.013 0.000 0.251 5011 V C 2.376 178.644 176.094 0.290 0.000 1.062 5011 V CA 2.132 64.647 62.300 0.359 0.000 1.038 5011 V CB -0.816 31.133 31.823 0.210 0.000 0.646 5011 V HN 0.323 nan 8.190 nan 0.000 0.447 5012 V N -0.763 119.212 119.914 0.101 0.000 2.332 5012 V HA -0.305 3.807 4.120 -0.013 0.000 0.248 5012 V C 2.571 178.710 176.094 0.075 0.000 1.055 5012 V CA 2.689 64.988 62.300 -0.002 0.000 1.038 5012 V CB -0.919 30.843 31.823 -0.101 0.000 0.651 5012 V HN 0.649 nan 8.190 nan 0.000 0.450 5013 T N -0.206 114.416 114.554 0.114 0.000 2.701 5013 T HA -0.193 4.149 4.350 -0.013 0.000 0.263 5013 T C 1.720 176.505 174.700 0.142 0.000 1.040 5013 T CA 1.875 64.040 62.100 0.107 0.000 1.147 5013 T CB -0.344 68.590 68.868 0.110 0.000 0.865 5013 T HN 0.533 nan 8.240 nan 0.000 0.426 5014 F N 0.915 120.923 119.950 0.096 0.000 2.184 5014 F HA -0.090 4.431 4.527 -0.009 0.000 0.301 5014 F C 1.419 177.211 175.800 -0.014 0.000 1.076 5014 F CA 1.225 59.238 58.000 0.022 0.000 1.295 5014 F CB -0.828 38.196 39.000 0.040 0.000 1.026 5014 F HN 0.236 nan 8.300 nan 0.000 0.494 5015 F N 0.602 120.257 119.950 -0.492 0.000 2.147 5015 F HA -0.049 4.472 4.527 -0.010 0.000 0.291 5015 F C 2.588 178.258 175.800 -0.216 0.000 1.093 5015 F CA 1.853 59.537 58.000 -0.527 0.000 1.263 5015 F CB -1.194 37.589 39.000 -0.361 0.000 1.036 5015 F HN -0.068 nan 8.300 nan 0.000 0.481 5016 V N -0.992 118.968 119.914 0.078 0.000 2.660 5016 V HA -0.261 3.851 4.120 -0.013 0.000 0.257 5016 V C 1.945 178.097 176.094 0.097 0.000 1.088 5016 V CA 1.581 63.943 62.300 0.103 0.000 1.106 5016 V CB -1.304 30.551 31.823 0.053 0.000 0.686 5016 V HN 0.393 nan 8.190 nan 0.000 0.481 5017 L N -0.377 120.812 121.223 -0.057 0.000 2.027 5017 L HA -0.025 4.308 4.340 -0.013 0.000 0.206 5017 L C 2.551 179.351 176.870 -0.117 0.000 1.074 5017 L CA 1.503 56.218 54.840 -0.208 0.000 0.745 5017 L CB -0.476 41.397 42.059 -0.310 0.000 0.898 5017 L HN 0.308 nan 8.230 nan 0.000 0.433 5018 L N -1.447 119.673 121.223 -0.172 0.000 2.551 5018 L HA -0.144 4.189 4.340 -0.013 0.000 0.228 5018 L C 2.258 179.133 176.870 0.008 0.000 1.153 5018 L CA 0.662 55.420 54.840 -0.136 0.000 0.851 5018 L CB -0.483 41.352 42.059 -0.374 0.000 0.959 5018 L HN 0.228 nan 8.230 nan 0.000 0.451 5019 F N 0.305 120.242 119.950 -0.020 0.000 2.274 5019 F HA -0.013 4.511 4.527 -0.004 0.000 0.288 5019 F C 2.062 177.969 175.800 0.178 0.000 1.069 5019 F CA 0.956 58.994 58.000 0.064 0.000 1.343 5019 F CB -0.035 39.012 39.000 0.079 0.000 1.089 5019 F HN -0.249 nan 8.300 nan 0.000 0.517 5020 V N -0.353 119.642 119.914 0.134 0.000 2.331 5020 V HA -0.186 3.926 4.120 -0.013 0.000 0.242 5020 V C 2.177 178.402 176.094 0.219 0.000 1.034 5020 V CA 1.410 63.790 62.300 0.133 0.000 1.027 5020 V CB -1.040 30.953 31.823 0.284 0.000 0.667 5020 V HN 0.201 nan 8.190 nan 0.000 0.457 5021 F N 2.017 121.965 119.950 -0.004 0.000 2.307 5021 F HA -0.015 4.504 4.527 -0.013 0.000 0.301 5021 F C 2.201 177.983 175.800 -0.030 0.000 1.076 5021 F CA 1.171 59.166 58.000 -0.007 0.000 1.383 5021 F CB -1.145 37.858 39.000 0.005 0.000 1.055 5021 F HN 0.206 nan 8.300 nan 0.000 0.526 5022 G N -1.882 106.989 108.800 0.118 0.000 2.459 5022 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.213 5022 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.213 5022 G C 1.548 176.420 174.900 -0.047 0.000 1.155 5022 G CA 0.022 45.121 45.100 -0.001 0.000 0.811 5022 G HN 0.222 nan 8.290 nan 0.000 0.534 5023 F N 1.546 121.370 119.950 -0.209 0.000 2.293 5023 F HA 0.155 4.672 4.527 -0.018 0.000 0.300 5023 F C 2.337 178.044 175.800 -0.154 0.000 1.086 5023 F CA 0.172 58.024 58.000 -0.248 0.000 1.375 5023 F CB -0.105 38.621 39.000 -0.455 0.000 1.045 5023 F HN -0.041 nan 8.300 nan 0.000 0.516 5024 L N -0.637 120.652 121.223 0.110 0.000 1.909 5024 L HA -0.105 4.227 4.340 -0.013 0.000 0.216 5024 L C 1.287 178.165 176.870 0.013 0.000 1.097 5024 L CA 1.147 56.002 54.840 0.026 0.000 0.777 5024 L CB -1.727 40.306 42.059 -0.043 0.000 0.887 5024 L HN 0.064 nan 8.230 nan 0.000 0.432 5025 S N 0.623 116.309 115.700 -0.022 0.000 2.546 5025 S HA 0.289 4.752 4.470 -0.013 0.000 0.290 5025 S C 0.739 175.334 174.600 -0.008 0.000 1.262 5025 S CA 0.036 58.221 58.200 -0.025 0.000 1.083 5025 S CB 0.216 63.391 63.200 -0.043 0.000 0.859 5025 S HN 0.761 nan 8.310 nan 0.000 0.495 5026 G N 2.555 111.353 108.800 -0.003 0.000 2.473 5026 G HA2 -0.166 3.787 3.960 -0.013 0.000 0.289 5026 G HA3 -0.166 3.787 3.960 -0.013 0.000 0.289 5026 G C -0.123 174.786 174.900 0.016 0.000 1.084 5026 G CA 0.243 45.344 45.100 0.001 0.000 1.215 5026 G HN 0.959 nan 8.290 nan 0.000 0.527 5027 D N -0.512 119.912 120.400 0.039 0.000 2.618 5027 D HA 0.136 4.768 4.640 -0.013 0.000 0.278 5027 D C -0.429 175.910 176.300 0.065 0.000 1.203 5027 D CA 0.476 54.523 54.000 0.079 0.000 1.073 5027 D CB -0.163 40.751 40.800 0.189 0.000 1.632 5027 D HN 0.205 nan 8.370 nan 0.000 0.473 5028 P HA 0.095 nan 4.420 nan 0.000 0.226 5028 P C 0.412 177.724 177.300 0.021 0.000 1.146 5028 P CA 1.383 64.499 63.100 0.028 0.000 0.773 5028 P CB 0.093 31.799 31.700 0.010 0.000 0.772 5029 A N -1.548 121.283 122.820 0.018 0.000 2.288 5029 A HA 0.108 4.421 4.320 -0.013 0.000 0.216 5029 A C 1.101 178.691 177.584 0.011 0.000 1.199 5029 A CA -0.062 51.981 52.037 0.011 0.000 0.891 5029 A CB -0.057 18.946 19.000 0.005 0.000 0.923 5029 A HN -0.107 nan 8.150 nan 0.000 0.500 5030 R N 2.920 123.431 120.500 0.017 0.000 3.152 5030 R HA 0.087 4.420 4.340 -0.013 0.000 0.209 5030 R C -0.517 175.790 176.300 0.012 0.000 1.649 5030 R CA 0.301 56.407 56.100 0.010 0.000 1.185 5030 R CB -1.397 28.908 30.300 0.007 0.000 1.258 5030 R HN 0.854 nan 8.270 nan 0.000 0.656 5031 N N 0.277 118.982 118.700 0.009 0.000 3.449 5031 N HA 0.280 5.013 4.740 -0.013 0.000 0.312 5031 N C -2.169 173.344 175.510 0.005 0.000 1.557 5031 N CA -0.897 52.159 53.050 0.009 0.000 0.864 5031 N CB 0.566 39.061 38.487 0.013 0.000 1.799 5031 N HN -0.089 nan 8.380 nan 0.000 0.554 5032 P HA 0.127 nan 4.420 nan 0.000 0.215 5032 P C -0.245 177.056 177.300 0.003 0.000 1.157 5032 P CA 1.391 64.493 63.100 0.003 0.000 0.856 5032 P CB 0.994 32.696 31.700 0.004 0.000 0.786 5033 K N -1.288 119.115 120.400 0.004 0.000 2.625 5033 K HA 0.377 4.689 4.320 -0.013 0.000 0.284 5033 K C -1.214 175.388 176.600 0.004 0.000 0.984 5033 K CA -0.683 55.606 56.287 0.003 0.000 0.865 5033 K CB 1.791 34.292 32.500 0.002 0.000 1.468 5033 K HN -0.298 nan 8.250 nan 0.000 0.407 5034 R N 2.739 123.241 120.500 0.003 0.000 2.332 5034 R HA 0.263 4.595 4.340 -0.013 0.000 0.306 5034 R C -0.971 175.330 176.300 0.002 0.000 1.117 5034 R CA -0.771 55.331 56.100 0.003 0.000 1.108 5034 R CB 0.925 31.227 30.300 0.003 0.000 1.126 5034 R HN 0.331 nan 8.270 nan 0.000 0.548 5035 K N 0.000 120.402 120.400 0.003 0.000 0.000 5035 K HA 0.000 4.312 4.320 -0.013 0.000 0.000 5035 K CA 0.000 56.288 56.287 0.002 0.000 0.000 5035 K CB 0.000 32.501 32.500 0.002 0.000 0.000 5035 K HN 0.000 nan 8.250 nan 0.000 0.000