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_j DATA FIRST_RESID 5007 DATA SEQUENCE RIPLWIVATV AGMGVIVIVG LFFYGAYAGL GSSL 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 5007 R HA 0.000 nan 4.340 nan 0.000 0.208 5007 R C 0.000 176.263 176.300 -0.062 0.000 0.893 5007 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 5007 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 5008 I N 4.891 125.416 120.570 -0.075 0.000 2.989 5008 I HA -0.001 4.170 4.170 0.002 0.000 0.311 5008 I C -1.518 174.517 176.117 -0.137 0.000 1.221 5008 I CA -1.250 59.983 61.300 -0.113 0.000 1.449 5008 I CB -0.779 37.157 38.000 -0.107 0.000 1.325 5008 I HN 0.042 nan 8.210 nan 0.000 0.557 5009 P HA 0.042 nan 4.420 nan 0.000 0.262 5009 P C 1.148 178.325 177.300 -0.205 0.000 1.199 5009 P CA -0.109 62.842 63.100 -0.249 0.000 0.763 5009 P CB 0.596 31.995 31.700 -0.502 0.000 0.790 5010 L N 2.071 123.257 121.223 -0.060 0.000 2.103 5010 L HA -0.194 4.147 4.340 0.002 0.000 0.215 5010 L C 2.376 179.284 176.870 0.063 0.000 1.080 5010 L CA 2.062 56.905 54.840 0.006 0.000 0.764 5010 L CB -1.206 40.883 42.059 0.050 0.000 0.890 5010 L HN 0.516 nan 8.230 nan 0.000 0.435 5011 W N 1.012 122.307 121.300 -0.009 0.000 2.418 5011 W HA -0.043 4.618 4.660 0.002 0.000 0.292 5011 W C 2.080 178.592 176.519 -0.011 0.000 1.213 5011 W CA 0.457 57.796 57.345 -0.010 0.000 1.283 5011 W CB -0.731 28.724 29.460 -0.009 0.000 1.119 5011 W HN -0.096 nan 8.180 nan 0.000 0.542 5012 I N 1.399 121.537 120.570 -0.720 0.000 2.493 5012 I HA -0.251 3.920 4.170 0.002 0.000 0.254 5012 I C 2.053 178.047 176.117 -0.204 0.000 1.160 5012 I CA 1.495 62.438 61.300 -0.595 0.000 1.445 5012 I CB -0.401 37.161 38.000 -0.729 0.000 1.086 5012 I HN -0.063 nan 8.210 nan 0.000 0.433 5013 V N 0.515 120.342 119.914 -0.145 0.000 2.515 5013 V HA -0.199 3.922 4.120 0.002 0.000 0.250 5013 V C 2.564 178.644 176.094 -0.023 0.000 1.058 5013 V CA 1.655 63.911 62.300 -0.073 0.000 1.064 5013 V CB -1.279 30.512 31.823 -0.053 0.000 0.675 5013 V HN 0.438 nan 8.190 nan 0.000 0.461 5014 A N 0.527 123.360 122.820 0.021 0.000 1.903 5014 A HA -0.073 4.248 4.320 0.002 0.000 0.213 5014 A C 2.368 179.997 177.584 0.074 0.000 1.185 5014 A CA 1.875 53.948 52.037 0.059 0.000 0.628 5014 A CB -0.797 18.264 19.000 0.101 0.000 0.830 5014 A HN 0.477 nan 8.150 nan 0.000 0.446 5015 T N -0.278 114.354 114.554 0.130 0.000 2.857 5015 T HA -0.060 4.291 4.350 0.002 0.000 0.266 5015 T C 1.846 176.580 174.700 0.056 0.000 1.048 5015 T CA 1.412 63.588 62.100 0.127 0.000 1.139 5015 T CB -0.302 68.711 68.868 0.241 0.000 0.874 5015 T HN 0.117 nan 8.240 nan 0.000 0.455 5016 V N 1.791 121.719 119.914 0.023 0.000 2.358 5016 V HA -0.120 4.002 4.120 0.002 0.000 0.246 5016 V C 2.901 178.987 176.094 -0.013 0.000 1.047 5016 V CA 1.659 63.956 62.300 -0.005 0.000 1.035 5016 V CB -1.131 30.673 31.823 -0.031 0.000 0.658 5016 V HN 0.529 nan 8.190 nan 0.000 0.452 5017 A N 0.567 123.380 122.820 -0.012 0.000 1.929 5017 A HA 0.027 4.348 4.320 0.002 0.000 0.216 5017 A C 2.255 179.824 177.584 -0.024 0.000 1.176 5017 A CA 1.414 53.439 52.037 -0.020 0.000 0.628 5017 A CB -0.958 18.032 19.000 -0.017 0.000 0.816 5017 A HN 0.544 nan 8.150 nan 0.000 0.444 5018 G N -1.234 107.560 108.800 -0.009 0.000 2.807 5018 G HA2 0.099 4.060 3.960 0.002 0.000 0.207 5018 G HA3 0.099 4.060 3.960 0.002 0.000 0.207 5018 G C 0.969 175.852 174.900 -0.028 0.000 1.151 5018 G CA 0.798 45.888 45.100 -0.016 0.000 0.800 5018 G HN 0.392 nan 8.290 nan 0.000 0.523 5019 M N -0.236 119.346 119.600 -0.031 0.000 2.304 5019 M HA 0.255 4.736 4.480 0.002 0.000 0.281 5019 M C 2.257 178.521 176.300 -0.060 0.000 1.014 5019 M CA 0.349 55.626 55.300 -0.039 0.000 1.054 5019 M CB 0.073 32.660 32.600 -0.021 0.000 1.551 5019 M HN 0.129 nan 8.290 nan 0.000 0.548 5020 G N 0.292 109.053 108.800 -0.064 0.000 2.572 5020 G HA2 0.079 4.040 3.960 0.002 0.000 0.216 5020 G HA3 0.079 4.040 3.960 0.002 0.000 0.216 5020 G C 1.484 176.308 174.900 -0.127 0.000 1.133 5020 G CA 0.817 45.869 45.100 -0.081 0.000 0.791 5020 G HN 0.298 nan 8.290 nan 0.000 0.538 5021 V N 0.223 120.059 119.914 -0.130 0.000 2.484 5021 V HA 0.226 4.347 4.120 0.002 0.000 0.236 5021 V C 2.392 178.363 176.094 -0.204 0.000 1.062 5021 V CA 0.687 62.879 62.300 -0.180 0.000 1.081 5021 V CB -0.339 31.403 31.823 -0.135 0.000 0.751 5021 V HN 0.263 nan 8.190 nan 0.000 0.484 5022 I N 0.184 120.666 120.570 -0.147 0.000 2.290 5022 I HA -0.250 3.921 4.170 0.002 0.000 0.253 5022 I C 2.336 178.374 176.117 -0.133 0.000 1.112 5022 I CA 2.176 63.396 61.300 -0.135 0.000 1.377 5022 I CB 0.055 38.005 38.000 -0.083 0.000 1.060 5022 I HN 0.324 nan 8.210 nan 0.000 0.428 5023 V N -0.319 119.522 119.914 -0.122 0.000 3.052 5023 V HA -0.092 4.029 4.120 0.002 0.000 0.254 5023 V C 1.760 177.777 176.094 -0.128 0.000 1.100 5023 V CA 1.044 63.286 62.300 -0.097 0.000 1.112 5023 V CB 0.420 32.203 31.823 -0.067 0.000 0.738 5023 V HN 0.266 nan 8.190 nan 0.000 0.469 5024 I N -0.130 120.296 120.570 -0.239 0.000 3.035 5024 I HA 0.007 4.178 4.170 0.002 0.000 0.271 5024 I C 2.228 177.990 176.117 -0.592 0.000 1.190 5024 I CA 1.414 62.477 61.300 -0.394 0.000 1.472 5024 I CB 0.265 37.941 38.000 -0.541 0.000 1.116 5024 I HN 0.285 nan 8.210 nan 0.000 0.443 5025 V N -1.728 117.896 119.914 -0.482 0.000 2.809 5025 V HA 0.051 4.172 4.120 0.002 0.000 0.256 5025 V C 2.142 178.122 176.094 -0.190 0.000 1.080 5025 V CA 1.650 63.708 62.300 -0.403 0.000 1.102 5025 V CB -1.678 29.868 31.823 -0.462 0.000 0.705 5025 V HN 0.310 nan 8.190 nan 0.000 0.475 5026 G N 0.698 109.438 108.800 -0.100 0.000 2.404 5026 G HA2 -0.184 3.777 3.960 0.002 0.000 0.214 5026 G HA3 -0.184 3.777 3.960 0.002 0.000 0.214 5026 G C 1.454 176.477 174.900 0.205 0.000 1.189 5026 G CA 0.951 46.079 45.100 0.047 0.000 0.789 5026 G HN 0.532 nan 8.290 nan 0.000 0.533 5027 L N -0.620 120.722 121.223 0.198 0.000 2.191 5027 L HA 0.116 4.457 4.340 0.002 0.000 0.212 5027 L C 2.386 179.570 176.870 0.523 0.000 1.103 5027 L CA 1.337 56.371 54.840 0.324 0.000 0.769 5027 L CB -0.263 41.968 42.059 0.287 0.000 0.908 5027 L HN 0.116 nan 8.230 nan 0.000 0.438 5028 F N -0.721 119.312 119.950 0.137 0.000 2.098 5028 F HA -0.081 4.446 4.527 0.001 0.000 0.294 5028 F C 2.230 178.199 175.800 0.283 0.000 1.107 5028 F CA 1.209 59.308 58.000 0.164 0.000 1.234 5028 F CB -1.153 37.909 39.000 0.102 0.000 1.002 5028 F HN 0.007 nan 8.300 nan 0.000 0.472 5029 F N -1.905 118.159 119.950 0.191 0.000 2.451 5029 F HA -0.246 4.282 4.527 0.001 0.000 0.299 5029 F C 2.366 178.132 175.800 -0.058 0.000 1.101 5029 F CA 0.375 58.380 58.000 0.008 0.000 1.436 5029 F CB -0.314 38.694 39.000 0.014 0.000 1.074 5029 F HN 0.034 nan 8.300 nan 0.000 0.553 5030 Y N 0.621 121.032 120.300 0.186 0.000 2.153 5030 Y HA 0.018 4.569 4.550 0.002 0.000 0.289 5030 Y C 2.446 178.385 175.900 0.065 0.000 1.119 5030 Y CA 1.312 59.492 58.100 0.135 0.000 1.116 5030 Y CB -1.090 37.460 38.460 0.151 0.000 1.004 5030 Y HN -0.079 nan 8.280 nan 0.000 0.501 5031 G N 0.152 108.984 108.800 0.053 0.000 2.631 5031 G HA2 -0.296 3.665 3.960 0.002 0.000 0.221 5031 G HA3 -0.296 3.665 3.960 0.002 0.000 0.221 5031 G C 1.464 176.234 174.900 -0.217 0.000 1.095 5031 G CA 0.985 46.031 45.100 -0.090 0.000 0.727 5031 G HN 0.667 nan 8.290 nan 0.000 0.587 5032 A N -0.921 121.730 122.820 -0.282 0.000 2.169 5032 A HA 0.377 4.698 4.320 0.002 0.000 0.210 5032 A C 1.672 179.115 177.584 -0.236 0.000 1.168 5032 A CA 0.083 51.945 52.037 -0.292 0.000 0.813 5032 A CB 0.023 18.783 19.000 -0.400 0.000 0.861 5032 A HN 0.480 nan 8.150 nan 0.000 0.481 5033 Y N -1.569 118.555 120.300 -0.293 0.000 2.461 5033 Y HA 0.364 4.915 4.550 0.001 0.000 0.277 5033 Y C 1.645 177.379 175.900 -0.277 0.000 1.182 5033 Y CA 0.197 58.144 58.100 -0.256 0.000 1.276 5033 Y CB 0.436 38.759 38.460 -0.227 0.000 1.087 5033 Y HN 0.411 nan 8.280 nan 0.000 0.519 5034 A N -1.241 121.469 122.820 -0.184 0.000 2.604 5034 A HA 0.270 4.592 4.320 0.002 0.000 0.157 5034 A C 1.367 178.893 177.584 -0.096 0.000 1.680 5034 A CA 0.308 52.262 52.037 -0.137 0.000 1.227 5034 A CB -0.939 17.961 19.000 -0.166 0.000 1.493 5034 A HN 0.322 nan 8.150 nan 0.000 0.453 5035 G N -0.067 108.653 108.800 -0.133 0.000 2.332 5035 G HA2 0.179 4.140 3.960 0.002 0.000 0.311 5035 G HA3 0.179 4.140 3.960 0.002 0.000 0.311 5035 G C 1.018 175.892 174.900 -0.043 0.000 1.392 5035 G CA 0.469 45.528 45.100 -0.068 0.000 1.110 5035 G HN 0.522 nan 8.290 nan 0.000 0.594 5036 L N -0.587 120.613 121.223 -0.039 0.000 2.209 5036 L HA 0.186 4.527 4.340 0.002 0.000 0.207 5036 L C 2.355 179.202 176.870 -0.039 0.000 1.094 5036 L CA 0.863 55.685 54.840 -0.030 0.000 0.790 5036 L CB -0.240 41.803 42.059 -0.027 0.000 0.932 5036 L HN 0.553 nan 8.230 nan 0.000 0.447 5037 G N -0.120 108.647 108.800 -0.055 0.000 3.452 5037 G HA2 0.118 4.079 3.960 0.002 0.000 0.258 5037 G HA3 0.118 4.079 3.960 0.002 0.000 0.258 5037 G C -0.109 174.754 174.900 -0.062 0.000 1.305 5037 G CA -0.157 44.907 45.100 -0.061 0.000 1.514 5037 G HN 0.247 nan 8.290 nan 0.000 0.593 5038 S N -0.529 115.142 115.700 -0.047 0.000 2.651 5038 S HA 0.349 4.820 4.470 0.002 0.000 0.291 5038 S C 1.386 175.974 174.600 -0.020 0.000 1.141 5038 S CA -0.353 57.828 58.200 -0.032 0.000 1.027 5038 S CB 1.784 64.966 63.200 -0.029 0.000 1.043 5038 S HN 0.383 nan 8.310 nan 0.000 0.530 5039 S N 0.447 116.142 115.700 -0.009 0.000 2.607 5039 S HA 0.108 4.579 4.470 0.002 0.000 0.224 5039 S C 0.461 175.055 174.600 -0.010 0.000 0.969 5039 S CA 0.176 58.371 58.200 -0.009 0.000 0.927 5039 S CB -0.490 62.709 63.200 -0.003 0.000 0.772 5039 S HN 0.401 nan 8.310 nan 0.000 0.533 5040 L N 0.000 121.216 121.223 -0.011 0.000 2.949 5040 L HA 0.000 4.341 4.340 0.002 0.000 0.249 5040 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 5040 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 5040 L HN 0.000 nan 8.230 nan 0.000 0.502