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 2jy0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREMAASAG GAVFVGLVLL TLSPHYK 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 0.953 121.352 120.400 -0.003 0.000 2.713 2 D HA 0.102 4.741 4.640 -0.002 0.000 0.306 2 D C -1.290 175.008 176.300 -0.003 0.000 1.299 2 D CA -0.330 53.669 54.000 -0.002 0.000 0.823 2 D CB 0.833 41.631 40.800 -0.002 0.000 1.353 2 D HN -0.242 8.126 8.370 -0.003 0.000 0.447 3 R N -0.093 120.405 120.500 -0.002 0.000 2.983 3 R HA -0.223 4.116 4.340 -0.002 0.000 0.272 3 R C 0.244 176.543 176.300 -0.002 0.000 0.926 3 R CA 0.017 56.115 56.100 -0.002 0.000 0.667 3 R CB -0.122 30.176 30.300 -0.003 0.000 1.540 3 R HN 0.182 8.451 8.270 -0.002 0.000 0.467 4 E N 1.008 121.207 120.200 -0.001 0.000 2.072 4 E HA -0.239 4.110 4.350 -0.001 0.000 0.190 4 E C 1.545 178.145 176.600 -0.000 0.000 0.982 4 E CA 2.291 58.691 56.400 -0.001 0.000 0.803 4 E CB 0.136 29.836 29.700 -0.000 0.000 0.755 4 E HN 0.352 8.711 8.360 -0.001 0.000 0.453 5 M N -1.100 118.499 119.600 -0.000 0.000 2.213 5 M HA -0.185 4.296 4.480 0.001 0.000 0.263 5 M C 0.951 177.251 176.300 0.000 0.000 1.062 5 M CA 1.825 57.125 55.300 0.000 0.000 1.105 5 M CB -0.678 31.922 32.600 0.000 0.000 1.385 5 M HN -0.303 7.986 8.290 -0.000 0.000 0.417 6 A N -2.608 120.211 122.820 -0.001 0.000 1.972 6 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 6 A C 0.667 178.250 177.584 -0.002 0.000 1.169 6 A CA 2.002 54.038 52.037 -0.002 0.000 0.635 6 A CB -0.460 18.538 19.000 -0.003 0.000 0.810 6 A HN -0.095 8.032 8.150 -0.001 0.022 0.446 7 A N -3.891 118.928 122.820 -0.002 0.000 2.016 7 A HA -0.146 4.170 4.320 -0.006 0.000 0.217 7 A C -0.064 177.521 177.584 0.002 0.000 1.162 7 A CA 0.821 52.857 52.037 -0.002 0.000 0.662 7 A CB 0.143 19.142 19.000 -0.002 0.000 0.812 7 A HN -0.560 7.469 8.150 -0.002 0.121 0.450 8 S N -1.401 114.301 115.700 0.004 0.000 2.596 8 S HA -0.234 4.242 4.470 0.010 0.000 0.260 8 S C 0.732 175.339 174.600 0.011 0.000 1.336 8 S CA 0.521 58.726 58.200 0.008 0.000 0.993 8 S CB 0.627 63.831 63.200 0.006 0.000 0.923 8 S HN -0.795 7.387 8.310 0.002 0.129 0.567 9 A N -0.301 122.528 122.820 0.016 0.000 2.826 9 A HA -0.214 4.122 4.320 0.026 0.000 0.274 9 A C -0.789 176.810 177.584 0.025 0.000 1.443 9 A CA 0.864 52.914 52.037 0.021 0.000 0.833 9 A CB -1.213 17.796 19.000 0.014 0.000 1.023 9 A HN 0.518 8.678 8.150 0.017 0.000 0.600 10 G N -4.529 104.287 108.800 0.026 0.000 4.836 10 G HA2 0.024 4.002 3.960 0.030 0.000 0.222 10 G HA3 0.024 3.985 3.960 0.002 0.000 0.222 10 G C -1.128 173.778 174.900 0.010 0.000 1.332 10 G CA 0.349 45.459 45.100 0.017 0.000 0.606 10 G HN 0.063 8.339 8.290 0.026 0.029 0.357 11 G N -0.330 108.499 108.800 0.049 0.000 4.460 11 G HA2 -0.147 3.831 3.960 0.030 0.000 0.182 11 G HA3 -0.147 3.826 3.960 0.022 0.000 0.182 11 G C -0.391 174.573 174.900 0.107 0.000 1.512 11 G CA 1.104 46.236 45.100 0.053 0.000 0.856 11 G HN -0.585 7.752 8.290 0.079 0.000 0.289 12 A N 2.115 124.977 122.820 0.071 0.000 1.902 12 A HA -0.201 4.157 4.320 0.063 0.000 0.217 12 A C 1.398 179.027 177.584 0.075 0.000 1.181 12 A CA 2.863 54.938 52.037 0.063 0.000 0.623 12 A CB -0.487 18.534 19.000 0.036 0.000 0.818 12 A HN 0.449 8.629 8.150 0.050 0.000 0.443 13 V N -1.799 118.163 119.914 0.080 0.000 2.332 13 V HA -0.459 3.681 4.120 0.033 0.000 0.248 13 V C 1.797 177.945 176.094 0.090 0.000 1.055 13 V CA 3.623 65.963 62.300 0.068 0.000 1.038 13 V CB -0.142 31.723 31.823 0.070 0.000 0.651 13 V HN -0.428 7.808 8.190 0.076 0.000 0.450 14 F N -0.561 119.388 119.950 -0.003 0.000 2.186 14 F HA -0.309 4.218 4.527 -0.001 0.000 0.299 14 F C 1.512 177.312 175.800 0.001 0.000 1.090 14 F CA 3.609 61.608 58.000 -0.001 0.000 1.307 14 F CB 0.023 39.023 39.000 -0.000 0.000 1.019 14 F HN -0.394 7.988 8.300 0.288 0.091 0.489 15 V N -1.205 118.813 119.914 0.173 0.000 2.343 15 V HA -0.544 3.644 4.120 0.113 0.000 0.247 15 V C 2.323 178.415 176.094 -0.003 0.000 1.051 15 V CA 4.174 66.526 62.300 0.087 0.000 1.036 15 V CB -1.053 30.823 31.823 0.087 0.000 0.654 15 V HN -0.214 8.020 8.190 0.215 0.085 0.451 16 G N -1.103 107.690 108.800 -0.012 0.000 2.422 16 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.218 16 G HA3 -0.299 3.642 3.960 -0.031 0.000 0.218 16 G C 1.034 175.887 174.900 -0.078 0.000 1.146 16 G CA 2.057 47.137 45.100 -0.034 0.000 0.769 16 G HN -0.367 7.931 8.290 0.013 0.000 0.547 17 L N 1.581 122.719 121.223 -0.142 0.000 2.046 17 L HA -0.272 3.978 4.340 -0.150 0.000 0.208 17 L C 1.810 178.541 176.870 -0.231 0.000 1.077 17 L CA 2.932 57.644 54.840 -0.214 0.000 0.747 17 L CB 0.086 41.934 42.059 -0.352 0.000 0.896 17 L HN -0.404 7.650 8.230 -0.134 0.095 0.432 18 V N -1.059 118.693 119.914 -0.270 0.000 2.343 18 V HA -0.482 3.512 4.120 -0.209 0.000 0.247 18 V C 1.962 178.002 176.094 -0.090 0.000 1.051 18 V CA 4.650 66.841 62.300 -0.182 0.000 1.036 18 V CB -0.449 31.302 31.823 -0.120 0.000 0.654 18 V HN -0.184 7.823 8.190 -0.305 0.000 0.451 19 L N -0.642 120.545 121.223 -0.059 0.000 2.056 19 L HA -0.351 3.978 4.340 -0.019 0.000 0.207 19 L C 1.597 178.448 176.870 -0.032 0.000 1.078 19 L CA 3.304 58.132 54.840 -0.020 0.000 0.749 19 L CB -0.133 41.943 42.059 0.027 0.000 0.901 19 L HN -0.688 7.504 8.230 -0.063 0.000 0.433 20 L N -2.387 118.809 121.223 -0.044 0.000 2.083 20 L HA -0.348 3.965 4.340 -0.046 0.000 0.209 20 L C 1.461 178.291 176.870 -0.067 0.000 1.083 20 L CA 2.812 57.618 54.840 -0.056 0.000 0.752 20 L CB -0.130 41.890 42.059 -0.065 0.000 0.899 20 L HN -0.108 8.088 8.230 -0.057 0.000 0.433 21 T N -1.979 112.533 114.554 -0.071 0.000 2.821 21 T HA -0.260 4.063 4.350 -0.045 0.000 0.267 21 T C 1.525 176.204 174.700 -0.035 0.000 1.046 21 T CA 3.106 65.173 62.100 -0.054 0.000 1.139 21 T CB 0.295 69.121 68.868 -0.071 0.000 0.871 21 T HN -0.398 7.777 8.240 -0.087 0.014 0.454 22 L N -0.486 120.713 121.223 -0.040 0.000 2.102 22 L HA -0.044 4.288 4.340 -0.015 0.000 0.202 22 L C 0.323 177.172 176.870 -0.034 0.000 1.076 22 L CA 2.005 56.828 54.840 -0.028 0.000 0.761 22 L CB 1.363 43.403 42.059 -0.032 0.000 0.921 22 L HN -0.700 7.399 8.230 -0.049 0.101 0.444 23 S N -4.544 111.108 115.700 -0.080 0.000 2.653 23 S HA 0.301 4.718 4.470 -0.088 0.000 0.268 23 S C -2.134 172.321 174.600 -0.241 0.000 1.153 23 S CA -1.821 56.289 58.200 -0.149 0.000 1.036 23 S CB 1.364 64.460 63.200 -0.173 0.000 1.103 23 S HN 0.192 8.343 8.310 -0.078 0.112 0.466 24 P HA 0.141 4.504 4.420 -0.094 0.000 0.253 24 P C -1.149 175.998 177.300 -0.256 0.000 1.508 24 P CA -0.336 62.584 63.100 -0.300 0.000 0.883 24 P CB 0.010 31.468 31.700 -0.403 0.000 1.519 25 H N -4.008 114.853 119.070 -0.347 0.000 2.841 25 H HA -0.275 4.217 4.556 -0.107 0.000 0.334 25 H C -1.081 174.127 175.328 -0.200 0.000 1.119 25 H CA 0.467 56.398 56.048 -0.195 0.000 1.109 25 H CB -2.079 27.610 29.762 -0.122 0.000 1.614 25 H HN 0.131 8.015 8.280 -0.485 0.105 0.397 26 Y N 1.543 121.863 120.300 0.033 0.000 2.426 26 Y HA -0.191 4.377 4.550 0.031 0.000 0.344 26 Y C 0.987 176.906 175.900 0.031 0.000 1.256 26 Y CA 1.275 59.389 58.100 0.025 0.000 1.451 26 Y CB 0.887 39.346 38.460 -0.001 0.000 1.342 26 Y HN 0.174 8.384 8.280 -0.117 0.000 0.600 27 K N 0.000 120.524 120.400 0.207 0.000 2.780 27 K HA 0.000 4.382 4.320 0.104 0.000 0.191 27 K CA 0.000 56.356 56.287 0.115 0.000 0.838 27 K CB 0.000 32.550 32.500 0.083 0.000 1.064 27 K HN 0.000 8.399 8.250 0.248 0.000 0.543