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 3ag3_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.264 175.328 -0.106 0.000 0.993 2 H CA 0.000 55.903 56.048 -0.241 0.000 1.023 2 H CB 0.000 29.689 29.762 -0.121 0.000 1.292 3 Y N 0.487 120.925 120.300 0.230 0.000 2.488 3 Y HA 0.311 4.861 4.550 0.000 0.000 0.325 3 Y C 0.946 176.721 175.900 -0.209 0.000 1.204 3 Y CA -0.761 57.334 58.100 -0.009 0.000 1.229 3 Y CB 0.729 39.215 38.460 0.044 0.000 1.274 3 Y HN 0.330 nan 8.280 nan 0.000 0.493 4 E N 1.564 121.793 120.200 0.047 0.000 2.392 4 E HA 0.102 4.452 4.350 0.000 0.000 0.264 4 E C -0.825 175.718 176.600 -0.096 0.000 1.024 4 E CA 0.040 56.408 56.400 -0.053 0.000 0.903 4 E CB 0.704 30.375 29.700 -0.049 0.000 0.963 4 E HN 0.618 nan 8.360 nan 0.000 0.432 5 E N -0.078 120.052 120.200 -0.116 0.000 2.277 5 E HA 0.646 4.996 4.350 0.000 0.000 0.266 5 E C -0.157 176.394 176.600 -0.081 0.000 0.901 5 E CA -0.809 55.528 56.400 -0.105 0.000 0.782 5 E CB 2.071 31.694 29.700 -0.128 0.000 1.228 5 E HN 0.645 nan 8.360 nan 0.000 0.424 6 G N 1.681 110.438 108.800 -0.072 0.000 2.479 6 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 6 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 6 G C -2.941 171.916 174.900 -0.071 0.000 1.295 6 G CA -1.373 43.690 45.100 -0.062 0.000 0.922 6 G HN 0.365 nan 8.290 nan 0.000 0.582 7 P HA 0.349 nan 4.420 nan 0.000 0.261 7 P C 1.136 178.382 177.300 -0.090 0.000 1.183 7 P CA 2.204 65.263 63.100 -0.068 0.000 0.761 7 P CB 0.536 32.206 31.700 -0.050 0.000 0.785 8 G N 2.881 111.607 108.800 -0.124 0.000 2.184 8 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 8 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 8 G C 0.941 175.726 174.900 -0.192 0.000 0.975 8 G CA 0.042 45.042 45.100 -0.168 0.000 0.642 8 G HN 0.522 nan 8.290 nan 0.000 0.536 9 K N 0.290 120.593 120.400 -0.162 0.000 2.373 9 K HA 0.113 4.433 4.320 0.000 0.000 0.200 9 K C 1.144 177.644 176.600 -0.167 0.000 1.054 9 K CA 0.576 56.772 56.287 -0.152 0.000 1.065 9 K CB 0.307 32.743 32.500 -0.107 0.000 0.886 9 K HN 0.614 nan 8.250 nan 0.000 0.546 10 N N 1.622 120.216 118.700 -0.177 0.000 2.453 10 N HA 0.095 4.835 4.740 0.000 0.000 0.270 10 N C 0.083 175.469 175.510 -0.207 0.000 1.195 10 N CA -0.284 52.672 53.050 -0.157 0.000 0.902 10 N CB -0.276 38.148 38.487 -0.104 0.000 1.186 10 N HN 0.161 nan 8.380 nan 0.000 0.510 11 I N -3.912 116.468 120.570 -0.316 0.000 2.969 11 I HA 0.531 4.701 4.170 0.000 0.000 0.307 11 I C -2.131 173.756 176.117 -0.382 0.000 1.149 11 I CA -2.178 58.863 61.300 -0.433 0.000 1.008 11 I CB 2.246 39.690 38.000 -0.927 0.000 1.232 11 I HN -0.330 nan 8.210 nan 0.000 0.435 12 P HA 0.206 nan 4.420 nan 0.000 0.261 12 P C -0.608 176.690 177.300 -0.003 0.000 1.352 12 P CA 0.304 63.345 63.100 -0.099 0.000 0.891 12 P CB -0.309 31.387 31.700 -0.006 0.000 1.383 13 F N -2.188 117.683 119.950 -0.132 0.000 2.611 13 F HA 0.735 5.262 4.527 0.000 0.000 0.324 13 F C 0.129 175.869 175.800 -0.099 0.000 1.061 13 F CA -1.747 56.177 58.000 -0.128 0.000 0.954 13 F CB 0.758 39.653 39.000 -0.175 0.000 1.301 13 F HN -0.351 nan 8.300 nan 0.000 0.482 14 S N 0.325 116.078 115.700 0.089 0.000 2.562 14 S HA 0.494 4.964 4.470 0.000 0.000 0.275 14 S C 0.053 174.689 174.600 0.059 0.000 1.281 14 S CA -0.225 57.972 58.200 -0.004 0.000 1.045 14 S CB 1.215 64.417 63.200 0.004 0.000 0.962 14 S HN 1.206 nan 8.310 nan 0.000 0.503 15 V N 2.505 122.403 119.914 -0.028 0.000 3.006 15 V HA 0.494 4.614 4.120 0.000 0.000 0.357 15 V C 1.094 177.169 176.094 -0.032 0.000 1.377 15 V CA -0.048 62.254 62.300 0.003 0.000 1.198 15 V CB -0.117 31.703 31.823 -0.006 0.000 1.216 15 V HN 0.799 nan 8.190 nan 0.000 0.520 16 E N 1.840 122.024 120.200 -0.026 0.000 2.110 16 E HA -0.068 4.282 4.350 0.000 0.000 0.193 16 E C 0.985 177.571 176.600 -0.024 0.000 0.988 16 E CA 1.171 57.556 56.400 -0.025 0.000 0.804 16 E CB 0.151 29.844 29.700 -0.012 0.000 0.745 16 E HN 0.800 nan 8.360 nan 0.000 0.458 17 N N -0.648 118.039 118.700 -0.021 0.000 2.430 17 N HA 0.028 4.768 4.740 0.000 0.000 0.290 17 N C 0.010 175.459 175.510 -0.102 0.000 1.063 17 N CA -0.190 52.843 53.050 -0.028 0.000 0.883 17 N CB 1.161 39.676 38.487 0.045 0.000 1.465 17 N HN 0.056 nan 8.380 nan 0.000 0.493 18 K N 2.029 122.262 120.400 -0.277 0.000 2.362 18 K HA -0.009 4.311 4.320 0.000 0.000 0.200 18 K C 0.637 176.911 176.600 -0.543 0.000 1.046 18 K CA 0.763 56.771 56.287 -0.465 0.000 0.952 18 K CB 0.075 32.154 32.500 -0.700 0.000 0.753 18 K HN 0.503 nan 8.250 nan 0.000 0.466 19 W N 1.163 122.477 121.300 0.023 0.000 2.588 19 W HA 0.263 4.923 4.660 0.000 0.000 0.277 19 W C 2.481 179.013 176.519 0.021 0.000 1.221 19 W CA -0.505 56.852 57.345 0.020 0.000 1.355 19 W CB 0.110 29.579 29.460 0.015 0.000 1.083 19 W HN -0.084 nan 8.180 nan 0.000 0.581 20 R N 0.998 121.609 120.500 0.184 0.000 2.081 20 R HA -0.185 4.155 4.340 0.000 0.000 0.235 20 R C 2.069 178.412 176.300 0.071 0.000 1.131 20 R CA 1.582 57.751 56.100 0.114 0.000 0.960 20 R CB -0.690 29.658 30.300 0.080 0.000 0.856 20 R HN 0.238 nan 8.270 nan 0.000 0.436 21 L N 1.117 122.360 121.223 0.033 0.000 2.056 21 L HA -0.145 4.195 4.340 0.000 0.000 0.207 21 L C 2.209 179.085 176.870 0.010 0.000 1.078 21 L CA 1.440 56.289 54.840 0.016 0.000 0.749 21 L CB -0.667 41.392 42.059 -0.002 0.000 0.901 21 L HN 0.210 nan 8.230 nan 0.000 0.433 22 L N 0.018 121.254 121.223 0.022 0.000 2.043 22 L HA -0.164 4.176 4.340 0.000 0.000 0.212 22 L C 2.471 179.398 176.870 0.095 0.000 1.075 22 L CA 2.166 57.049 54.840 0.072 0.000 0.752 22 L CB -0.991 41.156 42.059 0.148 0.000 0.891 22 L HN 0.316 nan 8.230 nan 0.000 0.432 23 A N -1.112 121.771 122.820 0.105 0.000 1.898 23 A HA -0.176 4.144 4.320 0.000 0.000 0.216 23 A C 2.195 179.812 177.584 0.056 0.000 1.181 23 A CA 1.917 54.006 52.037 0.086 0.000 0.620 23 A CB -0.500 18.550 19.000 0.084 0.000 0.819 23 A HN 0.455 nan 8.150 nan 0.000 0.442 24 M N -0.742 118.875 119.600 0.028 0.000 2.108 24 M HA -0.101 4.379 4.480 0.000 0.000 0.261 24 M C 2.281 178.557 176.300 -0.039 0.000 1.066 24 M CA 1.563 56.853 55.300 -0.018 0.000 1.107 24 M CB -1.290 31.272 32.600 -0.065 0.000 1.356 24 M HN 0.447 nan 8.290 nan 0.000 0.406 25 M N -1.391 118.188 119.600 -0.035 0.000 2.175 25 M HA -0.145 4.335 4.480 0.000 0.000 0.264 25 M C 2.149 178.569 176.300 0.201 0.000 1.063 25 M CA 1.358 56.668 55.300 0.016 0.000 1.119 25 M CB -0.651 32.007 32.600 0.098 0.000 1.377 25 M HN 0.241 nan 8.290 nan 0.000 0.415 26 T N 1.217 115.865 114.554 0.155 0.000 2.708 26 T HA -0.073 4.277 4.350 0.000 0.000 0.266 26 T C 1.750 176.527 174.700 0.128 0.000 1.037 26 T CA 1.176 63.369 62.100 0.155 0.000 1.146 26 T CB -0.198 68.736 68.868 0.110 0.000 0.865 26 T HN 0.278 nan 8.240 nan 0.000 0.435 27 L N -0.211 121.067 121.223 0.091 0.000 2.131 27 L HA -0.013 4.327 4.340 0.000 0.000 0.210 27 L C 2.144 179.056 176.870 0.069 0.000 1.092 27 L CA 1.134 56.016 54.840 0.069 0.000 0.759 27 L CB -0.471 41.618 42.059 0.051 0.000 0.903 27 L HN 0.250 nan 8.230 nan 0.000 0.435 28 F N 0.257 120.132 119.950 -0.124 0.000 2.053 28 F HA -0.178 4.349 4.527 0.000 0.000 0.292 28 F C 2.148 177.823 175.800 -0.210 0.000 1.125 28 F CA 1.488 59.333 58.000 -0.258 0.000 1.193 28 F CB -0.440 38.254 39.000 -0.510 0.000 0.996 28 F HN -0.149 nan 8.300 nan 0.000 0.470 29 F N 0.383 120.370 119.950 0.061 0.000 2.186 29 F HA 0.017 4.544 4.527 0.000 0.000 0.299 29 F C 2.661 178.461 175.800 -0.000 0.000 1.090 29 F CA 1.015 58.984 58.000 -0.051 0.000 1.307 29 F CB -1.176 37.853 39.000 0.048 0.000 1.019 29 F HN 0.097 nan 8.300 nan 0.000 0.489 30 G N -0.339 108.590 108.800 0.214 0.000 2.448 30 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 30 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 30 G C 1.713 176.714 174.900 0.167 0.000 1.127 30 G CA 1.055 46.272 45.100 0.195 0.000 0.766 30 G HN 0.443 nan 8.290 nan 0.000 0.552 31 S N 0.516 116.250 115.700 0.056 0.000 2.368 31 S HA 0.052 4.522 4.470 0.000 0.000 0.224 31 S C 2.466 177.074 174.600 0.013 0.000 1.029 31 S CA 1.372 59.573 58.200 0.002 0.000 0.988 31 S CB -0.751 62.407 63.200 -0.070 0.000 0.838 31 S HN 0.373 nan 8.310 nan 0.000 0.462 32 G N 0.498 109.280 108.800 -0.028 0.000 2.402 32 G HA2 -0.078 3.882 3.960 0.000 0.000 0.216 32 G HA3 -0.078 3.882 3.960 0.000 0.000 0.216 32 G C 1.201 176.182 174.900 0.134 0.000 1.162 32 G CA 0.610 45.708 45.100 -0.004 0.000 0.777 32 G HN 0.484 nan 8.290 nan 0.000 0.539 33 F N 2.273 122.276 119.950 0.087 0.000 2.146 33 F HA 0.154 4.681 4.527 0.000 0.000 0.298 33 F C 2.747 178.736 175.800 0.315 0.000 1.096 33 F CA 1.206 59.312 58.000 0.178 0.000 1.275 33 F CB -0.102 39.000 39.000 0.171 0.000 1.008 33 F HN 0.210 nan 8.300 nan 0.000 0.480 34 A N 0.172 123.207 122.820 0.358 0.000 1.969 34 A HA 0.015 4.335 4.320 0.000 0.000 0.218 34 A C 2.390 180.223 177.584 0.415 0.000 1.169 34 A CA 1.388 53.679 52.037 0.424 0.000 0.635 34 A CB -1.439 17.766 19.000 0.341 0.000 0.810 34 A HN 0.459 nan 8.150 nan 0.000 0.445 35 A N 0.595 123.535 122.820 0.199 0.000 1.873 35 A HA -0.088 4.232 4.320 0.000 0.000 0.218 35 A C 0.276 177.922 177.584 0.102 0.000 1.193 35 A CA 1.986 54.105 52.037 0.138 0.000 0.629 35 A CB -1.756 17.259 19.000 0.026 0.000 0.826 35 A HN 0.442 nan 8.150 nan 0.000 0.447 36 P HA -0.122 nan 4.420 nan 0.000 0.216 36 P C 1.026 178.157 177.300 -0.281 0.000 1.150 36 P CA 1.039 64.001 63.100 -0.230 0.000 0.837 36 P CB -0.186 31.242 31.700 -0.455 0.000 0.786 37 F N -2.258 117.624 119.950 -0.115 0.000 2.134 37 F HA -0.131 4.396 4.527 0.000 0.000 0.299 37 F C 2.013 177.653 175.800 -0.267 0.000 1.097 37 F CA 1.198 59.074 58.000 -0.207 0.000 1.264 37 F CB -1.139 37.699 39.000 -0.271 0.000 1.001 37 F HN -0.150 nan 8.300 nan 0.000 0.479 38 F N -0.001 120.026 119.950 0.128 0.000 2.234 38 F HA -0.124 4.403 4.527 0.000 0.000 0.299 38 F C 2.231 178.067 175.800 0.060 0.000 1.087 38 F CA 0.943 58.991 58.000 0.080 0.000 1.340 38 F CB -0.826 38.209 39.000 0.058 0.000 1.031 38 F HN -0.102 nan 8.300 nan 0.000 0.500 39 I N -0.779 119.890 120.570 0.166 0.000 2.179 39 I HA -0.275 3.895 4.170 0.000 0.000 0.242 39 I C 2.301 178.470 176.117 0.086 0.000 1.088 39 I CA 0.953 62.320 61.300 0.113 0.000 1.357 39 I CB -0.781 37.240 38.000 0.035 0.000 1.051 39 I HN -0.094 nan 8.210 nan 0.000 0.409 40 V N 1.205 121.115 119.914 -0.007 0.000 2.324 40 V HA -0.339 3.781 4.120 0.000 0.000 0.250 40 V C 2.697 178.786 176.094 -0.008 0.000 1.060 40 V CA 2.408 64.689 62.300 -0.032 0.000 1.042 40 V CB -0.876 30.894 31.823 -0.089 0.000 0.650 40 V HN 0.474 nan 8.190 nan 0.000 0.450 41 R N -0.382 120.112 120.500 -0.009 0.000 2.081 41 R HA -0.247 4.093 4.340 0.000 0.000 0.235 41 R C 2.403 178.733 176.300 0.051 0.000 1.131 41 R CA 2.257 58.351 56.100 -0.009 0.000 0.960 41 R CB -0.565 29.694 30.300 -0.068 0.000 0.856 41 R HN 0.727 nan 8.270 nan 0.000 0.436 42 H N 0.277 119.362 119.070 0.026 0.000 2.319 42 H HA -0.119 4.437 4.556 0.000 0.000 0.297 42 H C 1.955 177.289 175.328 0.011 0.000 1.097 42 H CA 2.282 58.350 56.048 0.034 0.000 1.285 42 H CB 0.030 29.822 29.762 0.049 0.000 1.368 42 H HN 0.247 nan 8.280 nan 0.000 0.495 43 Q N 0.073 119.819 119.800 -0.091 0.000 2.119 43 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 43 Q C 2.733 178.660 176.000 -0.122 0.000 0.972 43 Q CA 1.160 56.874 55.803 -0.149 0.000 0.847 43 Q CB -0.130 28.585 28.738 -0.038 0.000 0.903 43 Q HN 0.537 nan 8.270 nan 0.000 0.433 44 L N 0.075 121.252 121.223 -0.075 0.000 2.093 44 L HA -0.137 4.203 4.340 0.000 0.000 0.208 44 L C 2.223 179.054 176.870 -0.065 0.000 1.085 44 L CA 0.739 55.544 54.840 -0.059 0.000 0.755 44 L CB -0.279 41.756 42.059 -0.041 0.000 0.904 44 L HN 0.172 nan 8.230 nan 0.000 0.435 45 L N -0.771 120.407 121.223 -0.076 0.000 2.478 45 L HA -0.108 4.232 4.340 0.000 0.000 0.223 45 L C 2.274 179.091 176.870 -0.089 0.000 1.140 45 L CA 0.622 55.425 54.840 -0.062 0.000 0.842 45 L CB -0.199 41.842 42.059 -0.031 0.000 0.953 45 L HN 0.197 nan 8.230 nan 0.000 0.452 46 K N -0.177 120.133 120.400 -0.151 0.000 2.228 46 K HA -0.007 4.313 4.320 0.000 0.000 0.202 46 K C 0.542 177.090 176.600 -0.087 0.000 1.051 46 K CA 0.689 56.885 56.287 -0.152 0.000 0.960 46 K CB 0.385 32.750 32.500 -0.226 0.000 0.743 46 K HN 0.046 nan 8.250 nan 0.000 0.458 47 K N 0.000 120.355 120.400 -0.074 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 47 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543