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 2mlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELKASEFGV VLSVDALKLS RQSPLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 2.523 122.722 120.200 -0.003 0.000 3.861 2 E HA 0.205 4.581 4.350 0.043 0.000 0.192 2 E C -0.381 176.214 176.600 -0.008 0.000 1.242 2 E CA -0.275 56.119 56.400 -0.010 0.000 1.010 2 E CB 0.685 30.376 29.700 -0.016 0.000 2.909 2 E HN 0.603 nan 8.360 nan 0.000 0.796 3 L N 2.214 123.431 121.223 -0.010 0.000 3.936 3 L HA -0.217 4.149 4.340 0.043 0.000 0.453 3 L C -0.453 176.427 176.870 0.017 0.000 1.158 3 L CA 1.078 55.922 54.840 0.008 0.000 0.831 3 L CB -2.666 39.411 42.059 0.030 0.000 1.746 3 L HN 0.395 nan 8.230 nan 0.000 0.912 4 K N 0.018 120.407 120.400 -0.018 0.000 2.189 4 K HA -0.042 4.304 4.320 0.043 0.000 0.242 4 K C 1.308 177.947 176.600 0.065 0.000 1.381 4 K CA 0.808 57.085 56.287 -0.017 0.000 1.357 4 K CB -0.339 32.106 32.500 -0.091 0.000 0.735 4 K HN 0.542 nan 8.250 nan 0.000 0.517 5 A N 1.066 123.962 122.820 0.127 0.000 2.141 5 A HA 0.070 4.416 4.320 0.043 0.000 0.201 5 A C 1.705 179.366 177.584 0.129 0.000 1.344 5 A CA 0.011 52.174 52.037 0.210 0.000 0.971 5 A CB 0.364 19.468 19.000 0.175 0.000 1.035 5 A HN 0.432 nan 8.150 nan 0.000 0.480 6 S N 0.175 115.922 115.700 0.078 0.000 2.653 6 S HA -0.021 4.475 4.470 0.043 0.000 0.233 6 S C 0.858 175.490 174.600 0.055 0.000 0.970 6 S CA 1.140 59.373 58.200 0.054 0.000 0.947 6 S CB -0.274 62.946 63.200 0.035 0.000 0.771 6 S HN 0.656 nan 8.310 nan 0.000 0.538 7 E N -1.691 118.553 120.200 0.074 0.000 2.712 7 E HA 0.121 4.497 4.350 0.043 0.000 0.221 7 E C 0.488 177.152 176.600 0.107 0.000 0.943 7 E CA -0.165 56.271 56.400 0.060 0.000 1.259 7 E CB -0.032 29.679 29.700 0.017 0.000 1.167 7 E HN 0.356 nan 8.360 nan 0.000 0.569 8 F N 1.851 121.801 119.950 -0.000 0.000 2.325 8 F HA 0.125 4.652 4.527 -0.000 0.000 0.299 8 F C 2.090 177.890 175.800 -0.000 0.000 1.090 8 F CA 1.329 59.329 58.000 -0.000 0.000 1.392 8 F CB -0.189 38.811 39.000 -0.000 0.000 1.053 8 F HN 0.061 nan 8.300 nan 0.000 0.521 9 G N -0.652 108.264 108.800 0.193 0.000 2.408 9 G HA2 -0.109 3.877 3.960 0.043 0.000 0.215 9 G HA3 -0.109 3.877 3.960 0.043 0.000 0.215 9 G C 1.761 176.710 174.900 0.082 0.000 1.156 9 G CA 0.872 46.027 45.100 0.091 0.000 0.793 9 G HN 0.221 nan 8.290 nan 0.000 0.535 10 V N 1.008 120.969 119.914 0.079 0.000 2.439 10 V HA -0.229 3.917 4.120 0.043 0.000 0.253 10 V C 2.886 179.021 176.094 0.068 0.000 1.074 10 V CA 1.671 64.006 62.300 0.059 0.000 1.076 10 V CB -0.746 31.103 31.823 0.043 0.000 0.664 10 V HN 0.251 nan 8.190 nan 0.000 0.461 11 V N -0.260 119.723 119.914 0.115 0.000 2.256 11 V HA -0.141 4.005 4.120 0.043 0.000 0.240 11 V C 2.233 178.399 176.094 0.120 0.000 1.036 11 V CA 1.837 64.211 62.300 0.122 0.000 1.008 11 V CB -0.505 31.428 31.823 0.184 0.000 0.648 11 V HN 0.406 nan 8.190 nan 0.000 0.453 12 L N 0.259 121.569 121.223 0.146 0.000 2.217 12 L HA -0.073 4.293 4.340 0.043 0.000 0.211 12 L C 2.468 179.367 176.870 0.048 0.000 1.107 12 L CA 1.342 56.234 54.840 0.086 0.000 0.783 12 L CB -0.802 41.286 42.059 0.048 0.000 0.919 12 L HN 0.343 nan 8.230 nan 0.000 0.442 13 S N -0.307 115.419 115.700 0.045 0.000 2.428 13 S HA -0.080 4.416 4.470 0.043 0.000 0.230 13 S C 2.055 176.672 174.600 0.029 0.000 1.014 13 S CA 0.538 58.755 58.200 0.030 0.000 0.957 13 S CB -0.076 63.140 63.200 0.026 0.000 0.784 13 S HN 0.151 nan 8.310 nan 0.000 0.499 14 V N 2.445 122.380 119.914 0.036 0.000 2.515 14 V HA -0.158 3.988 4.120 0.043 0.000 0.250 14 V C 1.980 178.091 176.094 0.027 0.000 1.058 14 V CA 1.673 63.990 62.300 0.028 0.000 1.064 14 V CB -0.546 31.294 31.823 0.028 0.000 0.675 14 V HN 0.366 nan 8.190 nan 0.000 0.461 15 D N 0.312 120.733 120.400 0.035 0.000 2.149 15 D HA -0.065 4.601 4.640 0.043 0.000 0.201 15 D C 2.245 178.558 176.300 0.021 0.000 0.972 15 D CA 1.381 55.399 54.000 0.031 0.000 0.835 15 D CB -0.267 40.558 40.800 0.042 0.000 0.966 15 D HN 0.416 nan 8.370 nan 0.000 0.476 16 A N 0.513 123.344 122.820 0.019 0.000 2.032 16 A HA -0.162 4.184 4.320 0.043 0.000 0.221 16 A C 2.191 179.782 177.584 0.012 0.000 1.165 16 A CA 1.039 53.084 52.037 0.013 0.000 0.645 16 A CB -0.666 18.341 19.000 0.012 0.000 0.807 16 A HN 0.284 nan 8.150 nan 0.000 0.453 17 L N -1.842 119.389 121.223 0.014 0.000 2.509 17 L HA 0.019 4.385 4.340 0.043 0.000 0.222 17 L C 1.807 178.684 176.870 0.011 0.000 1.123 17 L CA 0.467 55.314 54.840 0.011 0.000 0.856 17 L CB -0.136 41.930 42.059 0.012 0.000 0.985 17 L HN 0.074 nan 8.230 nan 0.000 0.456 18 K N 0.489 120.897 120.400 0.013 0.000 2.442 18 K HA -0.004 4.342 4.320 0.043 0.000 0.198 18 K C 1.786 178.392 176.600 0.010 0.000 1.042 18 K CA 0.908 57.202 56.287 0.012 0.000 0.958 18 K CB -0.227 32.282 32.500 0.015 0.000 0.766 18 K HN 0.252 nan 8.250 nan 0.000 0.474 19 L N -0.857 120.372 121.223 0.009 0.000 2.202 19 L HA 0.019 4.385 4.340 0.043 0.000 0.205 19 L C 2.193 179.067 176.870 0.006 0.000 1.083 19 L CA 0.453 55.297 54.840 0.007 0.000 0.790 19 L CB -0.527 41.537 42.059 0.007 0.000 0.942 19 L HN 0.069 nan 8.230 nan 0.000 0.452 20 S N 0.237 115.941 115.700 0.007 0.000 2.409 20 S HA -0.313 4.183 4.470 0.043 0.000 0.237 20 S C 2.105 176.708 174.600 0.005 0.000 1.060 20 S CA 2.420 60.624 58.200 0.006 0.000 1.052 20 S CB -0.095 63.109 63.200 0.007 0.000 0.871 20 S HN 0.475 nan 8.310 nan 0.000 0.465 21 R N -0.253 120.250 120.500 0.006 0.000 2.074 21 R HA 0.120 4.486 4.340 0.043 0.000 0.218 21 R C 1.648 177.951 176.300 0.005 0.000 1.137 21 R CA 1.437 57.540 56.100 0.005 0.000 0.998 21 R CB -0.400 29.903 30.300 0.006 0.000 0.895 21 R HN 0.382 nan 8.270 nan 0.000 0.442 22 Q N -1.122 118.681 119.800 0.006 0.000 2.023 22 Q HA -0.267 4.099 4.340 0.043 0.000 0.149 22 Q C -0.579 175.424 176.000 0.005 0.000 0.999 22 Q CA 1.582 57.388 55.803 0.006 0.000 1.456 22 Q CB -1.541 27.199 28.738 0.005 0.000 1.540 22 Q HN 0.362 nan 8.270 nan 0.000 0.847 23 S N -0.416 115.286 115.700 0.005 0.000 2.194 23 S HA 0.296 4.792 4.470 0.043 0.000 0.249 23 S C -2.754 171.848 174.600 0.003 0.000 0.777 23 S CA -0.807 57.395 58.200 0.004 0.000 0.947 23 S CB 0.917 64.119 63.200 0.004 0.000 1.282 23 S HN -0.009 nan 8.310 nan 0.000 0.383 24 P HA -0.167 nan 4.420 nan 0.000 0.026 24 P C 0.657 177.958 177.300 0.002 0.000 0.537 24 P CA 0.813 63.914 63.100 0.003 0.000 1.025 24 P CB -0.765 30.937 31.700 0.003 0.000 1.852 25 L N -2.533 118.691 121.223 0.002 0.000 6.638 25 L HA -0.279 4.087 4.340 0.043 0.000 0.080 25 L C 1.660 178.531 176.870 0.002 0.000 1.403 25 L CA 1.733 56.574 54.840 0.002 0.000 1.785 25 L CB -2.188 39.872 42.059 0.002 0.000 2.565 25 L HN 0.424 nan 8.230 nan 0.000 1.014 26 G N 0.000 108.801 108.800 0.002 0.000 5.446 26 G HA2 0.000 3.986 3.960 0.043 0.000 0.244 26 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 26 G CA 0.000 45.101 45.100 0.001 0.000 0.502 26 G HN 0.000 nan 8.290 nan 0.000 0.925