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_A 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 1.333 121.731 120.400 -0.002 0.000 5.934 2 K HA -0.108 4.211 4.320 -0.001 0.000 0.500 2 K C -0.487 176.111 176.600 -0.002 0.000 1.231 2 K CA -0.076 56.210 56.287 -0.002 0.000 1.388 2 K CB -0.151 32.349 32.500 -0.000 0.000 1.841 2 K HN 0.148 8.397 8.250 -0.003 0.000 0.357 3 G N 1.244 110.042 108.800 -0.004 0.000 2.394 3 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.215 3 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.215 3 G C 0.200 175.098 174.900 -0.003 0.000 1.165 3 G CA 0.012 45.110 45.100 -0.004 0.000 0.784 3 G HN -0.039 8.249 8.290 -0.004 0.000 0.535 4 M N -0.810 118.789 119.600 -0.002 0.000 2.762 4 M HA -0.282 4.198 4.480 0.001 0.000 0.190 4 M C -1.062 175.238 176.300 -0.001 0.000 0.586 4 M CA 0.086 55.386 55.300 -0.000 0.000 0.620 4 M CB -0.685 31.916 32.600 0.001 0.000 2.269 4 M HN -0.240 8.049 8.290 -0.002 0.000 0.563 5 S N -1.196 114.502 115.700 -0.004 0.000 2.641 5 S HA -0.057 4.411 4.470 -0.003 0.000 0.251 5 S C 0.077 174.675 174.600 -0.004 0.000 1.332 5 S CA 0.646 58.843 58.200 -0.004 0.000 0.968 5 S CB 0.647 63.843 63.200 -0.007 0.000 0.987 5 S HN -0.365 7.895 8.310 -0.005 0.047 0.587 6 K N -0.017 120.380 120.400 -0.004 0.000 2.614 6 K HA -0.016 4.304 4.320 -0.001 0.000 0.275 6 K C 0.353 176.948 176.600 -0.008 0.000 1.055 6 K CA 0.119 56.404 56.287 -0.004 0.000 0.961 6 K CB 0.255 32.753 32.500 -0.003 0.000 1.220 6 K HN 0.044 8.291 8.250 -0.004 0.000 0.491 7 M N -0.355 119.239 119.600 -0.010 0.000 2.283 7 M HA 0.333 4.800 4.480 -0.023 0.000 0.314 7 M C -2.128 174.156 176.300 -0.027 0.000 1.153 7 M CA -1.780 53.507 55.300 -0.022 0.000 1.084 7 M CB -1.015 31.571 32.600 -0.023 0.000 1.468 7 M HN -0.124 8.162 8.290 -0.007 0.000 0.474 8 P HA 0.139 4.550 4.420 -0.015 0.000 0.275 8 P C -0.040 177.252 177.300 -0.014 0.000 1.228 8 P CA -0.655 62.433 63.100 -0.021 0.000 0.786 8 P CB 0.778 32.464 31.700 -0.023 0.000 0.927 9 Q N 0.654 120.460 119.800 0.009 0.000 2.364 9 Q HA -0.272 4.059 4.340 -0.015 0.000 0.209 9 Q C 2.321 178.324 176.000 0.006 0.000 0.977 9 Q CA 3.181 58.987 55.803 0.005 0.000 0.885 9 Q CB -0.402 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 -0.510 119.362 119.950 -0.130 0.000 2.234 10 F HA -0.193 4.276 4.527 -0.097 0.000 0.299 10 F C -0.207 175.411 175.800 -0.303 0.000 1.087 10 F CA 2.245 60.148 58.000 -0.163 0.000 1.340 10 F CB 0.160 39.058 39.000 -0.171 0.000 1.031 10 F HN -0.256 8.092 8.300 0.159 0.047 0.500 11 L N -3.395 117.621 121.223 -0.345 0.000 2.653 11 L HA -0.051 3.459 4.340 -1.384 0.000 0.232 11 L C 0.660 177.364 176.870 -0.276 0.000 1.169 11 L CA -0.329 54.104 54.840 -0.679 0.000 0.951 11 L CB -1.443 40.285 42.059 -0.551 0.000 1.181 11 L HN -0.539 7.492 8.230 -0.134 0.118 0.460 12 N N 0.291 118.886 118.700 -0.176 0.000 2.331 12 N HA -0.174 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 2.397 55.415 53.050 -0.054 0.000 0.881 12 N CB 0.385 38.843 38.487 -0.050 0.000 0.972 12 N HN -0.485 7.573 8.380 -0.213 0.194 0.435 13 R N -2.870 117.643 120.500 0.022 0.000 2.240 13 R HA 0.009 4.385 4.340 0.060 0.000 0.203 13 R C 0.198 176.654 176.300 0.260 0.000 1.011 13 R CA 0.241 56.408 56.100 0.112 0.000 1.007 13 R CB 0.173 30.519 30.300 0.078 0.000 0.911 13 R HN -0.404 7.790 8.270 -0.080 0.028 0.468 14 W N -0.283 120.965 121.300 -0.087 0.000 2.170 14 W HA 0.055 4.682 4.660 -0.055 0.000 0.336 14 W C -1.313 175.187 176.519 -0.033 0.000 1.283 14 W CA -2.540 54.773 57.345 -0.054 0.000 1.224 14 W CB -0.903 28.534 29.460 -0.039 0.000 1.132 14 W HN -0.809 7.453 8.180 0.401 0.159 0.571 15 P HA 0.156 4.614 4.420 0.064 0.000 0.274 15 P C 0.022 177.378 177.300 0.094 0.000 1.256 15 P CA -1.042 62.102 63.100 0.072 0.000 0.795 15 P CB 1.457 33.163 31.700 0.010 0.000 1.038 16 R N 0.584 121.121 120.500 0.062 0.000 2.092 16 R HA -0.336 4.047 4.340 0.071 0.000 0.231 16 R C 2.173 178.506 176.300 0.055 0.000 1.119 16 R CA 4.076 60.212 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 0.549 8.846 8.270 0.045 0.000 0.440 17 E N -2.412 117.810 120.200 0.036 0.000 2.153 17 E HA -0.256 4.109 4.350 0.024 0.000 0.194 17 E C 1.863 178.483 176.600 0.034 0.000 0.988 17 E CA 2.860 59.274 56.400 0.025 0.000 0.811 17 E CB -0.659 29.044 29.700 0.005 0.000 0.746 17 E HN 0.337 8.702 8.360 0.028 0.012 0.466 18 V N -1.113 118.829 119.914 0.047 0.000 2.446 18 V HA -0.243 3.896 4.120 0.031 0.000 0.244 18 V C 1.309 177.498 176.094 0.158 0.000 1.039 18 V CA 2.693 65.032 62.300 0.065 0.000 1.045 18 V CB 0.071 31.897 31.823 0.004 0.000 0.681 18 V HN -0.783 7.419 8.190 0.047 0.015 0.459 19 L N -0.641 120.703 121.223 0.202 0.000 2.191 19 L HA -0.433 4.060 4.340 0.256 0.000 0.212 19 L C 1.883 178.822 176.870 0.114 0.000 1.103 19 L CA 3.195 58.152 54.840 0.195 0.000 0.769 19 L CB -0.802 41.357 42.059 0.167 0.000 0.908 19 L HN -0.603 7.742 8.230 0.190 0.000 0.438 20 D N -1.366 119.085 120.400 0.086 0.000 2.264 20 D HA -0.214 4.457 4.640 0.052 0.000 0.208 20 D C 1.874 178.208 176.300 0.055 0.000 0.966 20 D CA 3.027 57.062 54.000 0.058 0.000 0.864 20 D CB 0.396 41.222 40.800 0.044 0.000 0.933 20 D HN -0.318 8.076 8.370 0.087 0.029 0.499 21 L N -0.823 120.439 121.223 0.066 0.000 2.168 21 L HA -0.010 4.355 4.340 0.043 0.000 0.203 21 L C 1.214 178.126 176.870 0.071 0.000 1.078 21 L CA 2.662 57.536 54.840 0.057 0.000 0.780 21 L CB 0.321 42.409 42.059 0.049 0.000 0.939 21 L HN -0.679 7.443 8.230 0.078 0.155 0.451 22 V N 0.074 120.052 119.914 0.106 0.000 2.282 22 V HA -0.617 3.573 4.120 0.117 0.000 0.249 22 V C 1.832 177.973 176.094 0.079 0.000 1.057 22 V CA 4.735 67.106 62.300 0.118 0.000 1.032 22 V CB -0.649 31.281 31.823 0.178 0.000 0.645 22 V HN -0.307 7.960 8.190 0.128 0.000 0.447 23 R N -1.859 118.680 120.500 0.066 0.000 2.097 23 R HA -0.402 3.962 4.340 0.040 0.000 0.236 23 R C 2.154 178.477 176.300 0.038 0.000 1.135 23 R CA 3.231 59.358 56.100 0.045 0.000 0.934 23 R CB -0.767 29.557 30.300 0.039 0.000 0.846 23 R HN -0.726 7.589 8.270 0.074 0.000 0.431 24 K N -3.495 116.927 120.400 0.037 0.000 2.286 24 K HA -0.181 4.154 4.320 0.025 0.000 0.203 24 K C 1.520 178.138 176.600 0.031 0.000 1.045 24 K CA 1.814 58.119 56.287 0.030 0.000 0.935 24 K CB -0.634 31.882 32.500 0.028 0.000 0.737 24 K HN -0.320 7.954 8.250 0.040 0.000 0.460 25 V N -1.408 118.530 119.914 0.039 0.000 2.535 25 V HA -0.202 3.937 4.120 0.032 0.000 0.246 25 V C 1.348 177.465 176.094 0.038 0.000 1.045 25 V CA 2.034 64.357 62.300 0.039 0.000 1.058 25 V CB -0.253 31.600 31.823 0.049 0.000 0.689 25 V HN -0.611 7.441 8.190 0.046 0.165 0.461 26 A N 0.467 123.312 122.820 0.041 0.000 1.969 26 A HA -0.148 4.339 4.320 0.041 -0.142 0.218 26 A C 1.796 179.397 177.584 0.028 0.000 1.169 26 A CA 3.048 55.108 52.037 0.037 0.000 0.635 26 A CB -0.361 18.660 19.000 0.035 0.000 0.810 26 A HN -0.204 7.889 8.150 0.045 0.083 0.445 27 E N -6.217 113.997 120.200 0.025 0.000 2.481 27 E HA -0.099 4.261 4.350 0.017 0.000 0.195 27 E C 1.115 177.726 176.600 0.018 0.000 1.047 27 E CA 1.487 57.899 56.400 0.019 0.000 0.867 27 E CB -0.207 29.503 29.700 0.018 0.000 0.858 27 E HN -0.567 7.792 8.360 0.027 0.017 0.513 28 E N -0.630 119.582 120.200 0.021 0.000 2.057 28 E HA -0.051 4.309 4.350 0.016 0.000 0.190 28 E C 1.373 177.984 176.600 0.018 0.000 0.969 28 E CA 1.142 57.553 56.400 0.018 0.000 0.812 28 E CB 0.329 30.040 29.700 0.019 0.000 0.777 28 E HN -0.571 7.617 8.360 0.024 0.186 0.455 29 N N -2.746 115.967 118.700 0.022 0.000 2.223 29 N HA -0.156 4.596 4.740 0.019 0.000 0.185 29 N C 0.864 176.387 175.510 0.021 0.000 1.016 29 N CA 1.804 54.868 53.050 0.022 0.000 0.863 29 N CB 1.164 39.668 38.487 0.028 0.000 0.983 29 N HN -0.453 7.942 8.380 0.025 0.000 0.429 30 G N -2.389 106.424 108.800 0.021 0.000 2.181 30 G HA2 -0.278 3.692 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 -1.074 173.838 174.900 0.020 0.000 1.026 30 G CA -0.113 44.998 45.100 0.018 0.000 0.699 30 G HN -0.555 7.730 8.290 0.022 0.018 0.497 31 R N -1.800 118.714 120.500 0.024 0.000 3.315 31 R HA 0.388 4.740 4.340 0.020 0.000 0.239 31 R C -1.340 174.973 176.300 0.022 0.000 1.532 31 R CA -2.243 53.872 56.100 0.025 0.000 1.033 31 R CB 2.605 32.928 30.300 0.038 0.000 1.586 31 R HN -0.058 8.227 8.270 0.025 0.000 0.512 32 S N -2.397 113.315 115.700 0.021 0.000 2.767 32 S HA 0.193 4.670 4.470 0.012 0.000 0.300 32 S C 0.712 175.327 174.600 0.024 0.000 1.123 32 S CA -1.592 56.616 58.200 0.014 0.000 0.992 32 S CB 1.933 65.133 63.200 -0.000 0.000 1.138 32 S HN -0.082 8.243 8.310 0.025 0.000 0.550 33 V N 2.410 122.334 119.914 0.016 0.000 2.871 33 V HA -0.179 3.967 4.120 0.043 0.000 0.256 33 V C 1.378 177.485 176.094 0.021 0.000 1.082 33 V CA 2.453 64.768 62.300 0.025 0.000 1.105 33 V CB -0.219 31.611 31.823 0.012 0.000 0.713 33 V HN 0.457 8.651 8.190 0.007 0.000 0.473 34 N N -0.583 118.116 118.700 -0.002 0.000 2.354 34 N HA -0.082 4.639 4.740 -0.032 0.000 0.179 34 N C 2.192 177.720 175.510 0.031 0.000 1.021 34 N CA 2.523 55.562 53.050 -0.020 0.000 0.887 34 N CB -0.226 38.223 38.487 -0.062 0.000 0.974 34 N HN 0.135 8.480 8.380 -0.009 0.030 0.437 35 S N -1.031 114.699 115.700 0.050 0.000 2.458 35 S HA -0.149 4.411 4.470 0.150 0.000 0.223 35 S C 1.322 176.024 174.600 0.170 0.000 1.019 35 S CA 2.428 60.701 58.200 0.121 0.000 0.937 35 S CB -0.226 63.018 63.200 0.073 0.000 0.788 35 S HN -0.136 8.069 8.310 0.030 0.122 0.511 36 E N 2.813 123.081 120.200 0.113 0.000 2.072 36 E HA -0.223 4.183 4.350 0.092 0.000 0.190 36 E C 1.861 178.537 176.600 0.128 0.000 0.982 36 E CA 2.521 58.983 56.400 0.104 0.000 0.803 36 E CB -0.478 29.271 29.700 0.081 0.000 0.755 36 E HN -0.507 7.811 8.360 0.084 0.093 0.453 37 I N -0.766 119.895 120.570 0.151 0.000 2.394 37 I HA -0.359 3.940 4.170 0.215 0.000 0.251 37 I C 1.741 177.984 176.117 0.210 0.000 1.136 37 I CA 2.656 64.075 61.300 0.199 0.000 1.425 37 I CB -0.901 37.210 38.000 0.185 0.000 1.079 37 I HN -0.428 7.858 8.210 0.126 0.000 0.425 38 Y N 0.610 120.946 120.300 0.059 0.000 2.224 38 Y HA -0.496 4.094 4.550 0.067 0.000 0.289 38 Y C 1.867 177.806 175.900 0.065 0.000 1.146 38 Y CA 3.619 61.752 58.100 0.055 0.000 1.182 38 Y CB -0.295 38.179 38.460 0.025 0.000 0.983 38 Y HN -0.728 7.614 8.280 0.292 0.112 0.524 39 Q N -2.394 117.367 119.800 -0.066 0.000 2.083 39 Q HA -0.297 3.857 4.340 -0.311 0.000 0.198 39 Q C 2.557 178.498 176.000 -0.098 0.000 0.969 39 Q CA 2.929 58.640 55.803 -0.153 0.000 0.838 39 Q CB -0.278 28.442 28.738 -0.029 0.000 0.900 39 Q HN -0.593 7.630 8.270 0.102 0.108 0.436 40 R N -1.525 118.964 120.500 -0.019 0.000 2.152 40 R HA -0.239 4.082 4.340 -0.032 0.000 0.232 40 R C 2.778 179.044 176.300 -0.057 0.000 1.117 40 R CA 2.854 58.944 56.100 -0.016 0.000 0.981 40 R CB -0.166 30.161 30.300 0.045 0.000 0.870 40 R HN -0.359 7.928 8.270 0.028 0.000 0.451 41 V N -0.288 119.600 119.914 -0.044 0.000 2.878 41 V HA -0.232 3.785 4.120 -0.172 0.000 0.250 41 V C 1.408 177.444 176.094 -0.097 0.000 1.075 41 V CA 3.219 65.472 62.300 -0.080 0.000 1.096 41 V CB 0.360 32.238 31.823 0.091 0.000 0.724 41 V HN -0.283 7.760 8.190 -0.016 0.137 0.467 42 M N -0.417 119.105 119.600 -0.131 0.000 2.349 42 M HA -0.331 4.191 4.480 0.070 0.000 0.266 42 M C 1.682 177.958 176.300 -0.040 0.000 1.076 42 M CA 3.504 58.749 55.300 -0.092 0.000 1.126 42 M CB 0.089 32.491 32.600 -0.330 0.000 1.392 42 M HN -0.508 7.541 8.290 -0.196 0.123 0.440 43 E N -1.691 118.459 120.200 -0.083 0.000 2.230 43 E HA -0.213 4.116 4.350 -0.035 0.000 0.192 43 E C 1.916 178.469 176.600 -0.079 0.000 0.987 43 E CA 2.394 58.758 56.400 -0.060 0.000 0.841 43 E CB 0.053 29.715 29.700 -0.063 0.000 0.783 43 E HN -0.283 7.986 8.360 -0.107 0.026 0.481 44 S N 0.830 116.427 115.700 -0.172 0.000 2.355 44 S HA -0.219 4.149 4.470 -0.170 0.000 0.222 44 S C 2.259 176.736 174.600 -0.205 0.000 1.031 44 S CA 3.174 61.220 58.200 -0.256 0.000 0.993 44 S CB -0.282 62.644 63.200 -0.456 0.000 0.859 44 S HN -0.652 7.538 8.310 -0.198 0.000 0.453 45 F N 1.511 121.453 119.950 -0.014 0.000 2.333 45 F HA -0.052 4.474 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 1.470 59.465 58.000 -0.009 0.000 1.395 45 F CB -0.745 38.250 39.000 -0.008 0.000 1.056 45 F HN -0.756 7.337 8.300 -0.345 0.000 0.529 46 K N -1.175 119.308 120.400 0.139 0.000 2.217 46 K HA -0.195 4.175 4.320 0.083 0.000 0.202 46 K C 1.491 178.118 176.600 0.046 0.000 1.051 46 K CA 1.313 57.645 56.287 0.075 0.000 0.952 46 K CB -0.567 31.955 32.500 0.037 0.000 0.736 46 K HN -0.410 7.751 8.250 0.096 0.147 0.453 47 K N -2.406 118.010 120.400 0.027 0.000 2.281 47 K HA -0.206 4.117 4.320 0.004 0.000 0.203 47 K C 1.257 177.873 176.600 0.027 0.000 1.046 47 K CA 2.188 58.482 56.287 0.012 0.000 0.938 47 K CB -0.131 32.362 32.500 -0.011 0.000 0.737 47 K HN -0.547 7.572 8.250 0.016 0.140 0.458 48 E N -3.649 116.582 120.200 0.052 0.000 2.290 48 E HA 0.052 4.423 4.350 0.035 0.000 0.199 48 E C 0.545 177.173 176.600 0.047 0.000 0.912 48 E CA -0.012 56.418 56.400 0.050 0.000 0.924 48 E CB 1.542 31.286 29.700 0.074 0.000 0.901 48 E HN -0.720 7.644 8.360 0.075 0.040 0.487 49 G N -1.642 107.193 108.800 0.059 0.000 2.186 49 G HA2 -0.255 3.729 3.960 0.040 0.000 0.130 49 G HA3 -0.255 3.723 3.960 0.030 0.000 0.130 49 G C -0.298 174.625 174.900 0.038 0.000 1.031 49 G CA -0.189 44.936 45.100 0.042 0.000 0.697 49 G HN -0.314 8.025 8.290 0.082 0.000 0.494 50 R N -1.133 119.401 120.500 0.057 0.000 2.062 50 R HA -0.109 4.232 4.340 0.002 0.000 0.226 50 R C 0.335 176.626 176.300 -0.015 0.000 1.125 50 R CA 1.207 57.315 56.100 0.013 0.000 0.966 50 R CB 0.625 30.929 30.300 0.008 0.000 0.861 50 R HN -0.218 8.110 8.270 0.098 0.000 0.433 51 I N -5.405 115.170 120.570 0.008 0.000 2.498 51 I HA 0.212 4.366 4.170 -0.027 0.000 0.301 51 I C -0.142 175.982 176.117 0.012 0.000 0.984 51 I CA -0.773 60.524 61.300 -0.004 0.000 1.204 51 I CB 1.438 39.442 38.000 0.007 0.000 1.362 51 I HN -0.650 7.592 8.210 0.055 0.000 0.471 52 G N 1.875 110.679 108.800 0.006 0.000 2.834 52 G HA2 0.109 4.076 3.960 0.012 0.000 0.198 52 G HA3 0.109 4.073 3.960 0.006 0.000 0.198 52 G C -1.526 173.380 174.900 0.011 0.000 1.070 52 G CA -0.142 44.963 45.100 0.009 0.000 0.771 52 G HN 0.555 8.845 8.290 -0.001 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