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 1nla_3_B DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF LNRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE IGA 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 32.598 32.600 -0.004 0.000 1.302 2 K N 1.337 121.736 120.400 -0.002 0.000 5.934 2 K HA -0.108 4.211 4.320 -0.001 0.000 0.500 2 K C -0.489 176.109 176.600 -0.002 0.000 1.231 2 K CA -0.076 56.210 56.287 -0.002 0.000 1.388 2 K CB -0.144 32.355 32.500 -0.000 0.000 1.841 2 K HN 0.149 8.397 8.250 -0.003 0.000 0.357 3 G N 1.262 110.060 108.800 -0.004 0.000 2.394 3 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.215 3 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.215 3 G C 0.198 175.097 174.900 -0.003 0.000 1.165 3 G CA 0.013 45.110 45.100 -0.004 0.000 0.784 3 G HN -0.038 8.249 8.290 -0.004 0.000 0.535 4 M N -0.798 118.800 119.600 -0.002 0.000 2.762 4 M HA -0.281 4.199 4.480 0.001 0.000 0.190 4 M C -1.061 175.238 176.300 -0.001 0.000 0.586 4 M CA 0.082 55.382 55.300 -0.000 0.000 0.620 4 M CB -0.683 31.918 32.600 0.001 0.000 2.269 4 M HN -0.239 8.049 8.290 -0.002 0.000 0.563 5 S N -1.193 114.505 115.700 -0.004 0.000 2.641 5 S HA -0.056 4.412 4.470 -0.003 0.000 0.251 5 S C 0.078 174.676 174.600 -0.004 0.000 1.332 5 S CA 0.644 58.842 58.200 -0.004 0.000 0.968 5 S CB 0.646 63.842 63.200 -0.007 0.000 0.987 5 S HN -0.365 7.895 8.310 -0.005 0.048 0.587 6 K N -0.017 120.381 120.400 -0.004 0.000 2.614 6 K HA -0.016 4.303 4.320 -0.001 0.000 0.275 6 K C 0.351 176.946 176.600 -0.008 0.000 1.055 6 K CA 0.121 56.406 56.287 -0.004 0.000 0.961 6 K CB 0.254 32.752 32.500 -0.003 0.000 1.220 6 K HN 0.044 8.291 8.250 -0.005 0.000 0.491 7 M N -0.354 119.240 119.600 -0.010 0.000 2.283 7 M HA 0.334 4.800 4.480 -0.023 0.000 0.314 7 M C -2.130 174.154 176.300 -0.027 0.000 1.153 7 M CA -1.787 53.500 55.300 -0.022 0.000 1.084 7 M CB -1.015 31.571 32.600 -0.024 0.000 1.468 7 M HN -0.125 8.161 8.290 -0.007 0.000 0.474 8 P HA 0.138 4.549 4.420 -0.015 0.000 0.275 8 P C -0.039 177.253 177.300 -0.014 0.000 1.228 8 P CA -0.652 62.435 63.100 -0.021 0.000 0.786 8 P CB 0.779 32.465 31.700 -0.023 0.000 0.927 9 Q N 0.654 120.459 119.800 0.010 0.000 2.364 9 Q HA -0.272 4.059 4.340 -0.015 0.000 0.209 9 Q C 2.322 178.326 176.000 0.006 0.000 0.977 9 Q CA 3.185 58.991 55.803 0.006 0.000 0.885 9 Q CB -0.401 28.349 28.738 0.021 0.000 0.941 9 Q HN 0.581 8.859 8.270 0.013 0.000 0.464 10 F N -0.502 119.371 119.950 -0.130 0.000 2.234 10 F HA -0.195 4.275 4.527 -0.096 0.000 0.299 10 F C -0.206 175.414 175.800 -0.301 0.000 1.087 10 F CA 2.253 60.155 58.000 -0.162 0.000 1.340 10 F CB 0.158 39.056 39.000 -0.170 0.000 1.031 10 F HN -0.255 8.094 8.300 0.160 0.047 0.500 11 L N -3.399 117.618 121.223 -0.344 0.000 2.653 11 L HA -0.052 3.460 4.340 -1.380 0.000 0.232 11 L C 0.657 177.361 176.870 -0.276 0.000 1.169 11 L CA -0.323 54.111 54.840 -0.678 0.000 0.951 11 L CB -1.446 40.281 42.059 -0.553 0.000 1.181 11 L HN -0.538 7.493 8.230 -0.134 0.119 0.460 12 N N 0.273 118.868 118.700 -0.175 0.000 2.331 12 N HA -0.173 4.550 4.740 -0.028 0.000 0.180 12 N C 0.815 176.330 175.510 0.008 0.000 1.019 12 N CA 2.398 55.416 53.050 -0.054 0.000 0.881 12 N CB 0.387 38.844 38.487 -0.049 0.000 0.972 12 N HN -0.480 7.578 8.380 -0.212 0.194 0.435 13 R N -2.875 117.639 120.500 0.022 0.000 2.240 13 R HA 0.010 4.386 4.340 0.060 0.000 0.203 13 R C 0.192 176.648 176.300 0.259 0.000 1.011 13 R CA 0.248 56.415 56.100 0.112 0.000 1.007 13 R CB 0.177 30.524 30.300 0.078 0.000 0.911 13 R HN -0.406 7.788 8.270 -0.080 0.028 0.468 14 W N -0.297 120.950 121.300 -0.087 0.000 2.170 14 W HA 0.058 4.685 4.660 -0.055 0.000 0.336 14 W C -1.314 175.185 176.519 -0.033 0.000 1.283 14 W CA -2.547 54.765 57.345 -0.054 0.000 1.224 14 W CB -0.901 28.536 29.460 -0.039 0.000 1.132 14 W HN -0.810 7.451 8.180 0.401 0.159 0.571 15 P HA 0.156 4.615 4.420 0.064 0.000 0.274 15 P C 0.018 177.375 177.300 0.094 0.000 1.256 15 P CA -1.046 62.098 63.100 0.073 0.000 0.795 15 P CB 1.459 33.165 31.700 0.010 0.000 1.038 16 R N 0.560 121.097 120.500 0.062 0.000 2.092 16 R HA -0.334 4.049 4.340 0.072 0.000 0.231 16 R C 2.168 178.501 176.300 0.055 0.000 1.119 16 R CA 4.069 60.205 56.100 0.059 0.000 0.970 16 R CB -0.240 30.083 30.300 0.038 0.000 0.864 16 R HN 0.547 8.844 8.270 0.045 0.000 0.440 17 E N -2.385 117.836 120.200 0.036 0.000 2.153 17 E HA -0.256 4.108 4.350 0.024 0.000 0.194 17 E C 1.870 178.490 176.600 0.035 0.000 0.988 17 E CA 2.866 59.281 56.400 0.025 0.000 0.811 17 E CB -0.663 29.039 29.700 0.005 0.000 0.746 17 E HN 0.335 8.700 8.360 0.028 0.012 0.466 18 V N -1.126 118.816 119.914 0.047 0.000 2.379 18 V HA -0.243 3.895 4.120 0.031 0.000 0.243 18 V C 1.317 177.505 176.094 0.158 0.000 1.035 18 V CA 2.680 65.019 62.300 0.065 0.000 1.035 18 V CB 0.061 31.887 31.823 0.004 0.000 0.673 18 V HN -0.778 7.425 8.190 0.047 0.015 0.457 19 L N -0.643 120.701 121.223 0.202 0.000 2.191 19 L HA -0.434 4.060 4.340 0.256 0.000 0.212 19 L C 1.889 178.828 176.870 0.115 0.000 1.103 19 L CA 3.191 58.149 54.840 0.196 0.000 0.769 19 L CB -0.805 41.354 42.059 0.167 0.000 0.908 19 L HN -0.609 7.736 8.230 0.191 0.000 0.438 20 D N -1.359 119.092 120.400 0.086 0.000 2.264 20 D HA -0.215 4.456 4.640 0.052 0.000 0.208 20 D C 1.880 178.213 176.300 0.055 0.000 0.966 20 D CA 3.037 57.071 54.000 0.058 0.000 0.864 20 D CB 0.394 41.220 40.800 0.044 0.000 0.933 20 D HN -0.312 8.081 8.370 0.087 0.030 0.499 21 L N -0.831 120.431 121.223 0.066 0.000 2.168 21 L HA -0.011 4.355 4.340 0.043 0.000 0.203 21 L C 1.216 178.129 176.870 0.072 0.000 1.078 21 L CA 2.661 57.535 54.840 0.057 0.000 0.780 21 L CB 0.320 42.409 42.059 0.049 0.000 0.939 21 L HN -0.678 7.444 8.230 0.079 0.155 0.451 22 V N 0.070 120.048 119.914 0.106 0.000 2.282 22 V HA -0.617 3.573 4.120 0.118 0.000 0.249 22 V C 1.834 177.976 176.094 0.079 0.000 1.057 22 V CA 4.732 67.103 62.300 0.118 0.000 1.032 22 V CB -0.650 31.279 31.823 0.178 0.000 0.645 22 V HN -0.304 7.963 8.190 0.128 0.000 0.447 23 R N -1.857 118.683 120.500 0.066 0.000 2.097 23 R HA -0.401 3.964 4.340 0.040 0.000 0.236 23 R C 2.151 178.474 176.300 0.038 0.000 1.135 23 R CA 3.230 59.357 56.100 0.045 0.000 0.934 23 R CB -0.764 29.560 30.300 0.039 0.000 0.846 23 R HN -0.727 7.587 8.270 0.075 0.000 0.431 24 K N -3.508 116.914 120.400 0.037 0.000 2.286 24 K HA -0.180 4.155 4.320 0.025 0.000 0.203 24 K C 1.509 178.127 176.600 0.031 0.000 1.045 24 K CA 1.803 58.108 56.287 0.030 0.000 0.935 24 K CB -0.638 31.879 32.500 0.028 0.000 0.737 24 K HN -0.324 7.950 8.250 0.040 0.000 0.460 25 V N -1.413 118.525 119.914 0.039 0.000 2.535 25 V HA -0.199 3.941 4.120 0.032 0.000 0.246 25 V C 1.339 177.456 176.094 0.038 0.000 1.045 25 V CA 2.028 64.352 62.300 0.039 0.000 1.058 25 V CB -0.234 31.618 31.823 0.049 0.000 0.689 25 V HN -0.611 7.440 8.190 0.046 0.167 0.461 26 A N 0.474 123.318 122.820 0.041 0.000 1.969 26 A HA -0.150 4.336 4.320 0.041 -0.142 0.218 26 A C 1.797 179.398 177.584 0.028 0.000 1.169 26 A CA 3.051 55.110 52.037 0.037 0.000 0.635 26 A CB -0.363 18.658 19.000 0.035 0.000 0.810 26 A HN -0.205 7.889 8.150 0.045 0.083 0.445 27 E N -6.217 113.998 120.200 0.025 0.000 2.435 27 E HA -0.099 4.261 4.350 0.017 0.000 0.195 27 E C 1.122 177.733 176.600 0.018 0.000 1.029 27 E CA 1.488 57.900 56.400 0.019 0.000 0.865 27 E CB -0.205 29.506 29.700 0.018 0.000 0.833 27 E HN -0.566 7.793 8.360 0.027 0.017 0.510 28 E N -0.625 119.587 120.200 0.021 0.000 2.057 28 E HA -0.053 4.307 4.350 0.016 0.000 0.190 28 E C 1.378 177.989 176.600 0.018 0.000 0.969 28 E CA 1.148 57.559 56.400 0.018 0.000 0.812 28 E CB 0.322 30.034 29.700 0.019 0.000 0.777 28 E HN -0.568 7.620 8.360 0.024 0.186 0.455 29 N N -2.753 115.960 118.700 0.022 0.000 2.223 29 N HA -0.156 4.596 4.740 0.019 0.000 0.185 29 N C 0.861 176.384 175.510 0.021 0.000 1.016 29 N CA 1.807 54.870 53.050 0.022 0.000 0.863 29 N CB 1.166 39.670 38.487 0.028 0.000 0.983 29 N HN -0.448 7.947 8.380 0.025 0.000 0.429 30 G N -2.396 106.416 108.800 0.021 0.000 2.181 30 G HA2 -0.278 3.691 3.960 0.016 0.000 0.152 30 G HA3 -0.278 3.692 3.960 0.017 0.000 0.152 30 G C -1.075 173.837 174.900 0.020 0.000 1.026 30 G CA -0.113 44.997 45.100 0.018 0.000 0.699 30 G HN -0.557 7.728 8.290 0.022 0.018 0.497 31 R N -1.813 118.701 120.500 0.024 0.000 3.315 31 R HA 0.387 4.739 4.340 0.020 0.000 0.239 31 R C -1.344 174.969 176.300 0.022 0.000 1.532 31 R CA -2.254 53.860 56.100 0.025 0.000 1.033 31 R CB 2.615 32.937 30.300 0.038 0.000 1.586 31 R HN -0.065 8.220 8.270 0.025 0.000 0.512 32 S N -2.384 113.328 115.700 0.021 0.000 2.767 32 S HA 0.189 4.666 4.470 0.012 0.000 0.300 32 S C 0.717 175.331 174.600 0.024 0.000 1.123 32 S CA -1.584 56.624 58.200 0.014 0.000 0.992 32 S CB 1.911 65.111 63.200 -0.000 0.000 1.138 32 S HN -0.080 8.245 8.310 0.025 0.000 0.550 33 V N 2.395 122.319 119.914 0.016 0.000 2.871 33 V HA -0.177 3.969 4.120 0.043 0.000 0.256 33 V C 1.378 177.484 176.094 0.021 0.000 1.082 33 V CA 2.447 64.762 62.300 0.025 0.000 1.105 33 V CB -0.222 31.608 31.823 0.012 0.000 0.713 33 V HN 0.456 8.650 8.190 0.006 0.000 0.473 34 N N -0.575 118.124 118.700 -0.002 0.000 2.354 34 N HA -0.080 4.641 4.740 -0.033 0.000 0.179 34 N C 2.190 177.719 175.510 0.031 0.000 1.021 34 N CA 2.523 55.561 53.050 -0.020 0.000 0.887 34 N CB -0.221 38.228 38.487 -0.063 0.000 0.974 34 N HN 0.132 8.476 8.380 -0.009 0.030 0.437 35 S N -1.008 114.722 115.700 0.049 0.000 2.458 35 S HA -0.150 4.409 4.470 0.149 0.000 0.223 35 S C 1.330 176.032 174.600 0.170 0.000 1.019 35 S CA 2.443 60.715 58.200 0.120 0.000 0.937 35 S CB -0.227 63.016 63.200 0.072 0.000 0.788 35 S HN -0.135 8.071 8.310 0.029 0.121 0.511 36 E N 2.796 123.064 120.200 0.113 0.000 2.072 36 E HA -0.222 4.184 4.350 0.093 0.000 0.190 36 E C 1.858 178.535 176.600 0.128 0.000 0.982 36 E CA 2.514 58.977 56.400 0.104 0.000 0.803 36 E CB -0.481 29.267 29.700 0.081 0.000 0.755 36 E HN -0.503 7.815 8.360 0.084 0.092 0.453 37 I N -0.765 119.895 120.570 0.151 0.000 2.394 37 I HA -0.357 3.942 4.170 0.215 0.000 0.251 37 I C 1.739 177.983 176.117 0.211 0.000 1.136 37 I CA 2.632 64.052 61.300 0.199 0.000 1.425 37 I CB -0.901 37.211 38.000 0.186 0.000 1.079 37 I HN -0.443 7.843 8.210 0.126 0.000 0.425 38 Y N 0.632 120.967 120.300 0.059 0.000 2.224 38 Y HA -0.496 4.094 4.550 0.067 0.000 0.289 38 Y C 1.862 177.801 175.900 0.065 0.000 1.146 38 Y CA 3.623 61.756 58.100 0.055 0.000 1.182 38 Y CB -0.290 38.185 38.460 0.025 0.000 0.983 38 Y HN -0.729 7.614 8.280 0.292 0.113 0.524 39 Q N -2.377 117.385 119.800 -0.063 0.000 2.083 39 Q HA -0.300 3.855 4.340 -0.308 0.000 0.198 39 Q C 2.560 178.501 176.000 -0.097 0.000 0.969 39 Q CA 2.934 58.646 55.803 -0.152 0.000 0.838 39 Q CB -0.286 28.435 28.738 -0.028 0.000 0.900 39 Q HN -0.591 7.635 8.270 0.104 0.107 0.436 40 R N -1.552 118.937 120.500 -0.019 0.000 2.152 40 R HA -0.242 4.079 4.340 -0.032 0.000 0.232 40 R C 2.781 179.046 176.300 -0.057 0.000 1.117 40 R CA 2.859 58.949 56.100 -0.016 0.000 0.981 40 R CB -0.172 30.154 30.300 0.045 0.000 0.870 40 R HN -0.360 7.927 8.270 0.028 0.000 0.451 41 V N -0.297 119.590 119.914 -0.044 0.000 2.878 41 V HA -0.232 3.783 4.120 -0.175 0.000 0.250 41 V C 1.417 177.451 176.094 -0.099 0.000 1.075 41 V CA 3.222 65.473 62.300 -0.082 0.000 1.096 41 V CB 0.360 32.237 31.823 0.089 0.000 0.724 41 V HN -0.298 7.745 8.190 -0.016 0.138 0.467 42 M N -0.419 119.101 119.600 -0.132 0.000 2.349 42 M HA -0.332 4.189 4.480 0.068 0.000 0.266 42 M C 1.685 177.961 176.300 -0.041 0.000 1.076 42 M CA 3.503 58.747 55.300 -0.093 0.000 1.126 42 M CB 0.086 32.487 32.600 -0.330 0.000 1.392 42 M HN -0.500 7.548 8.290 -0.197 0.124 0.440 43 E N -1.699 118.451 120.200 -0.083 0.000 2.230 43 E HA -0.212 4.117 4.350 -0.036 0.000 0.192 43 E C 1.914 178.466 176.600 -0.080 0.000 0.987 43 E CA 2.388 58.752 56.400 -0.061 0.000 0.841 43 E CB 0.054 29.716 29.700 -0.063 0.000 0.783 43 E HN -0.283 7.986 8.360 -0.108 0.027 0.481 44 S N 0.827 116.423 115.700 -0.173 0.000 2.355 44 S HA -0.218 4.150 4.470 -0.170 0.000 0.222 44 S C 2.257 176.734 174.600 -0.205 0.000 1.031 44 S CA 3.171 61.216 58.200 -0.257 0.000 0.993 44 S CB -0.284 62.641 63.200 -0.458 0.000 0.859 44 S HN -0.651 7.539 8.310 -0.200 0.000 0.453 45 F N 1.521 121.462 119.950 -0.014 0.000 2.333 45 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 45 F C 1.720 177.513 175.800 -0.013 0.000 1.083 45 F CA 1.448 59.443 58.000 -0.009 0.000 1.395 45 F CB -0.745 38.251 39.000 -0.008 0.000 1.056 45 F HN -0.756 7.335 8.300 -0.349 0.000 0.529 46 K N -1.174 119.310 120.400 0.139 0.000 2.217 46 K HA -0.195 4.174 4.320 0.083 0.000 0.202 46 K C 1.492 178.119 176.600 0.046 0.000 1.051 46 K CA 1.315 57.647 56.287 0.075 0.000 0.952 46 K CB -0.569 31.953 32.500 0.037 0.000 0.736 46 K HN -0.408 7.753 8.250 0.096 0.146 0.453 47 K N -2.406 118.011 120.400 0.027 0.000 2.281 47 K HA -0.206 4.117 4.320 0.004 0.000 0.203 47 K C 1.259 177.875 176.600 0.027 0.000 1.046 47 K CA 2.187 58.481 56.287 0.012 0.000 0.938 47 K CB -0.129 32.364 32.500 -0.011 0.000 0.737 47 K HN -0.548 7.571 8.250 0.016 0.141 0.458 48 E N -3.650 116.581 120.200 0.052 0.000 2.290 48 E HA 0.052 4.423 4.350 0.035 0.000 0.199 48 E C 0.549 177.177 176.600 0.047 0.000 0.912 48 E CA -0.011 56.419 56.400 0.051 0.000 0.924 48 E CB 1.539 31.284 29.700 0.074 0.000 0.901 48 E HN -0.720 7.644 8.360 0.075 0.041 0.487 49 G N -1.645 107.190 108.800 0.059 0.000 2.186 49 G HA2 -0.256 3.728 3.960 0.039 0.000 0.130 49 G HA3 -0.256 3.722 3.960 0.030 0.000 0.130 49 G C -0.291 174.632 174.900 0.038 0.000 1.031 49 G CA -0.187 44.938 45.100 0.041 0.000 0.697 49 G HN -0.312 8.027 8.290 0.082 0.000 0.494 50 R N -1.128 119.406 120.500 0.057 0.000 2.062 50 R HA -0.111 4.229 4.340 0.001 0.000 0.226 50 R C 0.332 176.623 176.300 -0.015 0.000 1.125 50 R CA 1.221 57.328 56.100 0.012 0.000 0.966 50 R CB 0.620 30.924 30.300 0.007 0.000 0.861 50 R HN -0.218 8.110 8.270 0.097 0.000 0.433 51 I N -5.429 115.145 120.570 0.008 0.000 2.498 51 I HA 0.212 4.366 4.170 -0.026 0.000 0.301 51 I C -0.149 175.976 176.117 0.012 0.000 0.984 51 I CA -0.783 60.515 61.300 -0.004 0.000 1.204 51 I CB 1.446 39.451 38.000 0.007 0.000 1.362 51 I HN -0.649 7.594 8.210 0.054 0.000 0.471 52 G N 1.858 110.662 108.800 0.006 0.000 2.834 52 G HA2 0.108 4.075 3.960 0.012 0.000 0.198 52 G HA3 0.108 4.072 3.960 0.006 0.000 0.198 52 G C -1.523 173.383 174.900 0.011 0.000 1.070 52 G CA -0.142 44.964 45.100 0.009 0.000 0.771 52 G HN 0.554 8.844 8.290 -0.000 0.000 0.601 53 A N 0.000 122.827 122.820 0.011 0.000 0.000 53 A HA 0.000 4.330 4.320 0.017 0.000 0.000 53 A CA 0.000 52.047 52.037 0.016 0.000 0.000 53 A CB 0.000 19.008 19.000 0.013 0.000 0.000 53 A HN 0.000 8.155 8.150 0.008 0.000 0.000