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 3ag2_1_L 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 0.000 175.261 175.328 -0.111 0.000 0.993 2 H CA 0.000 55.846 56.048 -0.336 0.000 1.023 2 H CB 0.000 29.618 29.762 -0.240 0.000 1.292 3 Y N 0.595 120.634 120.300 -0.435 0.000 2.534 3 Y HA 0.238 4.788 4.550 0.000 0.000 0.329 3 Y C 0.745 176.595 175.900 -0.084 0.000 1.154 3 Y CA -0.887 57.038 58.100 -0.291 0.000 1.192 3 Y CB 0.665 38.849 38.460 -0.461 0.000 1.275 3 Y HN 0.351 nan 8.280 nan 0.000 0.491 4 E N 1.416 121.678 120.200 0.103 0.000 2.398 4 E HA 0.120 4.470 4.350 0.000 0.000 0.263 4 E C -0.751 175.881 176.600 0.053 0.000 1.046 4 E CA 0.086 56.519 56.400 0.055 0.000 0.908 4 E CB 0.671 30.371 29.700 0.001 0.000 0.963 4 E HN 0.615 nan 8.360 nan 0.000 0.431 5 E N -0.523 119.705 120.200 0.046 0.000 2.369 5 E HA 0.625 4.975 4.350 0.000 0.000 0.270 5 E C -0.348 176.257 176.600 0.007 0.000 0.909 5 E CA -0.770 55.655 56.400 0.042 0.000 0.775 5 E CB 2.203 31.949 29.700 0.077 0.000 1.270 5 E HN 0.615 nan 8.360 nan 0.000 0.445 6 G N 1.495 110.292 108.800 -0.004 0.000 2.541 6 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 6 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 6 G C -2.970 171.908 174.900 -0.037 0.000 1.286 6 G CA -1.319 43.772 45.100 -0.015 0.000 0.894 6 G HN 0.338 nan 8.290 nan 0.000 0.575 7 P HA 0.371 nan 4.420 nan 0.000 0.265 7 P C 1.136 178.392 177.300 -0.073 0.000 1.193 7 P CA 2.119 65.188 63.100 -0.051 0.000 0.765 7 P CB 0.696 32.374 31.700 -0.038 0.000 0.823 8 G N 2.273 111.008 108.800 -0.107 0.000 2.162 8 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 8 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 8 G C 0.943 175.737 174.900 -0.176 0.000 0.976 8 G CA 0.153 45.162 45.100 -0.153 0.000 0.655 8 G HN 0.513 nan 8.290 nan 0.000 0.533 9 K N 0.115 120.428 120.400 -0.145 0.000 2.412 9 K HA 0.108 4.428 4.320 0.000 0.000 0.202 9 K C 1.195 177.706 176.600 -0.149 0.000 1.102 9 K CA 0.604 56.811 56.287 -0.134 0.000 1.027 9 K CB 0.153 32.608 32.500 -0.075 0.000 0.931 9 K HN 0.587 nan 8.250 nan 0.000 0.557 10 N N 2.109 120.720 118.700 -0.147 0.000 2.597 10 N HA 0.070 4.810 4.740 0.000 0.000 0.269 10 N C 0.058 175.453 175.510 -0.192 0.000 1.204 10 N CA -0.207 52.762 53.050 -0.135 0.000 0.947 10 N CB -0.644 37.797 38.487 -0.077 0.000 1.258 10 N HN 0.224 nan 8.380 nan 0.000 0.508 11 I N -4.744 115.652 120.570 -0.291 0.000 2.827 11 I HA 0.454 4.624 4.170 0.000 0.000 0.298 11 I C -2.284 173.605 176.117 -0.380 0.000 1.235 11 I CA -1.943 59.106 61.300 -0.419 0.000 1.021 11 I CB 2.381 39.880 38.000 -0.834 0.000 1.259 11 I HN -0.328 nan 8.210 nan 0.000 0.427 12 P HA 0.146 nan 4.420 nan 0.000 0.253 12 P C -0.457 176.842 177.300 -0.001 0.000 1.260 12 P CA 0.480 63.525 63.100 -0.091 0.000 0.800 12 P CB -0.365 31.331 31.700 -0.007 0.000 1.162 13 F N -1.956 117.915 119.950 -0.132 0.000 2.561 13 F HA 0.719 5.246 4.527 0.000 0.000 0.321 13 F C 0.059 175.800 175.800 -0.098 0.000 1.065 13 F CA -1.759 56.164 58.000 -0.128 0.000 0.934 13 F CB 0.896 39.792 39.000 -0.173 0.000 1.215 13 F HN -0.350 nan 8.300 nan 0.000 0.471 14 S N 0.793 116.539 115.700 0.076 0.000 2.537 14 S HA 0.441 4.911 4.470 0.000 0.000 0.275 14 S C 0.292 174.913 174.600 0.035 0.000 1.272 14 S CA -0.253 57.936 58.200 -0.019 0.000 1.050 14 S CB 1.127 64.328 63.200 0.002 0.000 0.961 14 S HN 1.161 nan 8.310 nan 0.000 0.496 15 V N 2.668 122.556 119.914 -0.043 0.000 3.177 15 V HA 0.443 4.563 4.120 0.000 0.000 0.342 15 V C 1.374 177.446 176.094 -0.035 0.000 1.379 15 V CA 0.141 62.437 62.300 -0.007 0.000 1.191 15 V CB -0.176 31.635 31.823 -0.020 0.000 1.167 15 V HN 0.773 nan 8.190 nan 0.000 0.471 16 E N 2.005 122.187 120.200 -0.031 0.000 2.106 16 E HA -0.093 4.257 4.350 0.000 0.000 0.192 16 E C 1.000 177.583 176.600 -0.027 0.000 0.984 16 E CA 1.137 57.520 56.400 -0.029 0.000 0.806 16 E CB 0.027 29.716 29.700 -0.019 0.000 0.750 16 E HN 0.778 nan 8.360 nan 0.000 0.458 17 N N -0.250 118.437 118.700 -0.022 0.000 2.399 17 N HA 0.042 4.782 4.740 0.000 0.000 0.280 17 N C 0.222 175.667 175.510 -0.109 0.000 1.008 17 N CA -0.151 52.880 53.050 -0.032 0.000 0.894 17 N CB 1.093 39.600 38.487 0.035 0.000 1.273 17 N HN 0.090 nan 8.380 nan 0.000 0.486 18 K N 2.225 122.452 120.400 -0.288 0.000 2.365 18 K HA 0.005 4.325 4.320 0.000 0.000 0.199 18 K C 0.777 177.046 176.600 -0.552 0.000 1.045 18 K CA 0.638 56.647 56.287 -0.463 0.000 0.962 18 K CB 0.082 32.167 32.500 -0.692 0.000 0.759 18 K HN 0.493 nan 8.250 nan 0.000 0.469 19 W N 1.518 122.832 121.300 0.024 0.000 2.525 19 W HA 0.228 4.888 4.660 0.000 0.000 0.288 19 W C 2.532 179.065 176.519 0.023 0.000 1.200 19 W CA -0.177 57.180 57.345 0.021 0.000 1.349 19 W CB -0.001 29.468 29.460 0.015 0.000 1.102 19 W HN -0.059 nan 8.180 nan 0.000 0.558 20 R N 0.718 121.317 120.500 0.165 0.000 2.096 20 R HA -0.182 4.158 4.340 0.000 0.000 0.235 20 R C 2.120 178.461 176.300 0.068 0.000 1.127 20 R CA 1.480 57.644 56.100 0.107 0.000 0.968 20 R CB -0.640 29.707 30.300 0.078 0.000 0.861 20 R HN 0.179 nan 8.270 nan 0.000 0.440 21 L N 0.979 122.221 121.223 0.031 0.000 2.017 21 L HA -0.170 4.170 4.340 0.000 0.000 0.208 21 L C 2.108 178.989 176.870 0.017 0.000 1.073 21 L CA 1.499 56.350 54.840 0.018 0.000 0.745 21 L CB -0.672 41.386 42.059 -0.001 0.000 0.894 21 L HN 0.222 nan 8.230 nan 0.000 0.432 22 L N -0.140 121.100 121.223 0.028 0.000 2.012 22 L HA -0.170 4.170 4.340 0.000 0.000 0.210 22 L C 2.521 179.451 176.870 0.099 0.000 1.073 22 L CA 2.198 57.084 54.840 0.077 0.000 0.748 22 L CB -1.193 40.961 42.059 0.158 0.000 0.891 22 L HN 0.318 nan 8.230 nan 0.000 0.431 23 A N -0.777 122.108 122.820 0.108 0.000 1.865 23 A HA -0.243 4.077 4.320 0.000 0.000 0.217 23 A C 2.229 179.852 177.584 0.065 0.000 1.191 23 A CA 2.290 54.381 52.037 0.090 0.000 0.623 23 A CB -0.573 18.480 19.000 0.088 0.000 0.826 23 A HN 0.492 nan 8.150 nan 0.000 0.444 24 M N -0.983 118.640 119.600 0.038 0.000 2.080 24 M HA -0.167 4.313 4.480 0.000 0.000 0.260 24 M C 2.397 178.695 176.300 -0.003 0.000 1.068 24 M CA 1.682 56.982 55.300 0.000 0.000 1.109 24 M CB -1.189 31.380 32.600 -0.051 0.000 1.342 24 M HN 0.463 nan 8.290 nan 0.000 0.405 25 M N -1.034 118.565 119.600 -0.001 0.000 2.149 25 M HA -0.177 4.303 4.480 0.000 0.000 0.261 25 M C 2.140 178.599 176.300 0.266 0.000 1.064 25 M CA 1.531 56.888 55.300 0.093 0.000 1.102 25 M CB -0.744 31.941 32.600 0.141 0.000 1.369 25 M HN 0.283 nan 8.290 nan 0.000 0.408 26 T N 1.059 115.720 114.554 0.178 0.000 2.812 26 T HA -0.026 4.324 4.350 0.000 0.000 0.264 26 T C 1.773 176.560 174.700 0.145 0.000 1.042 26 T CA 1.011 63.209 62.100 0.165 0.000 1.140 26 T CB -0.144 68.791 68.868 0.111 0.000 0.870 26 T HN 0.283 nan 8.240 nan 0.000 0.445 27 L N -0.167 121.122 121.223 0.110 0.000 2.046 27 L HA -0.031 4.309 4.340 0.000 0.000 0.208 27 L C 2.199 179.122 176.870 0.088 0.000 1.077 27 L CA 1.375 56.264 54.840 0.082 0.000 0.747 27 L CB -0.556 41.539 42.059 0.060 0.000 0.896 27 L HN 0.242 nan 8.230 nan 0.000 0.432 28 F N 0.442 120.333 119.950 -0.098 0.000 2.039 28 F HA -0.217 4.310 4.527 0.000 0.000 0.294 28 F C 2.219 177.899 175.800 -0.200 0.000 1.130 28 F CA 1.542 59.404 58.000 -0.230 0.000 1.189 28 F CB -0.518 38.213 39.000 -0.447 0.000 0.983 28 F HN -0.162 nan 8.300 nan 0.000 0.471 29 F N 0.413 120.409 119.950 0.077 0.000 2.186 29 F HA -0.012 4.515 4.527 0.000 0.000 0.299 29 F C 2.654 178.458 175.800 0.006 0.000 1.090 29 F CA 1.114 59.096 58.000 -0.031 0.000 1.307 29 F CB -1.164 37.869 39.000 0.055 0.000 1.019 29 F HN 0.115 nan 8.300 nan 0.000 0.489 30 G N -0.423 108.513 108.800 0.227 0.000 2.408 30 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 30 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 30 G C 1.748 176.743 174.900 0.159 0.000 1.150 30 G CA 0.972 46.190 45.100 0.196 0.000 0.776 30 G HN 0.433 nan 8.290 nan 0.000 0.542 31 S N 0.806 116.538 115.700 0.053 0.000 2.368 31 S HA 0.013 4.483 4.470 0.000 0.000 0.225 31 S C 2.484 177.090 174.600 0.011 0.000 1.030 31 S CA 1.581 59.781 58.200 0.000 0.000 0.999 31 S CB -0.958 62.203 63.200 -0.065 0.000 0.844 31 S HN 0.413 nan 8.310 nan 0.000 0.459 32 G N 0.761 109.539 108.800 -0.038 0.000 2.433 32 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 32 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 32 G C 1.234 176.221 174.900 0.146 0.000 1.186 32 G CA 0.843 45.935 45.100 -0.013 0.000 0.779 32 G HN 0.509 nan 8.290 nan 0.000 0.543 33 F N 2.261 122.264 119.950 0.089 0.000 2.234 33 F HA 0.145 4.672 4.527 0.000 0.000 0.299 33 F C 2.698 178.688 175.800 0.316 0.000 1.087 33 F CA 1.193 59.298 58.000 0.176 0.000 1.340 33 F CB 0.012 39.115 39.000 0.172 0.000 1.031 33 F HN 0.219 nan 8.300 nan 0.000 0.500 34 A N -0.127 122.899 122.820 0.343 0.000 2.021 34 A HA 0.156 4.476 4.320 0.000 0.000 0.216 34 A C 2.365 180.205 177.584 0.427 0.000 1.163 34 A CA 0.988 53.276 52.037 0.419 0.000 0.676 34 A CB -1.289 17.918 19.000 0.345 0.000 0.818 34 A HN 0.410 nan 8.150 nan 0.000 0.453 35 A N 0.960 123.902 122.820 0.202 0.000 1.884 35 A HA -0.130 4.190 4.320 0.000 0.000 0.219 35 A C 0.227 177.871 177.584 0.101 0.000 1.197 35 A CA 2.167 54.285 52.037 0.135 0.000 0.637 35 A CB -1.767 17.250 19.000 0.028 0.000 0.827 35 A HN 0.449 nan 8.150 nan 0.000 0.450 36 P HA -0.096 nan 4.420 nan 0.000 0.217 36 P C 1.029 178.146 177.300 -0.304 0.000 1.150 36 P CA 0.976 63.932 63.100 -0.239 0.000 0.832 36 P CB -0.199 31.237 31.700 -0.440 0.000 0.787 37 F N -1.819 118.065 119.950 -0.110 0.000 2.095 37 F HA -0.159 4.368 4.527 0.000 0.000 0.298 37 F C 2.043 177.689 175.800 -0.257 0.000 1.104 37 F CA 1.348 59.227 58.000 -0.201 0.000 1.232 37 F CB -1.528 37.305 39.000 -0.278 0.000 0.987 37 F HN -0.153 nan 8.300 nan 0.000 0.475 38 F N -0.157 119.878 119.950 0.140 0.000 2.325 38 F HA -0.084 4.443 4.527 0.000 0.000 0.299 38 F C 2.216 178.052 175.800 0.059 0.000 1.090 38 F CA 0.844 58.895 58.000 0.085 0.000 1.392 38 F CB -0.756 38.279 39.000 0.060 0.000 1.053 38 F HN -0.075 nan 8.300 nan 0.000 0.521 39 I N -1.178 119.480 120.570 0.146 0.000 2.286 39 I HA -0.218 3.952 4.170 0.000 0.000 0.245 39 I C 2.242 178.409 176.117 0.083 0.000 1.104 39 I CA 0.685 62.044 61.300 0.098 0.000 1.397 39 I CB -0.502 37.515 38.000 0.028 0.000 1.072 39 I HN -0.117 nan 8.210 nan 0.000 0.417 40 V N 0.939 120.850 119.914 -0.006 0.000 2.343 40 V HA -0.281 3.839 4.120 0.000 0.000 0.247 40 V C 2.654 178.743 176.094 -0.009 0.000 1.051 40 V CA 1.910 64.191 62.300 -0.032 0.000 1.036 40 V CB -0.731 31.038 31.823 -0.090 0.000 0.654 40 V HN 0.410 nan 8.190 nan 0.000 0.451 41 R N -0.360 120.131 120.500 -0.016 0.000 2.083 41 R HA -0.277 4.063 4.340 0.000 0.000 0.237 41 R C 2.406 178.742 176.300 0.060 0.000 1.137 41 R CA 2.450 58.542 56.100 -0.013 0.000 0.951 41 R CB -0.533 29.716 30.300 -0.086 0.000 0.851 41 R HN 0.723 nan 8.270 nan 0.000 0.434 42 H N 0.201 119.284 119.070 0.022 0.000 2.353 42 H HA -0.128 4.428 4.556 0.000 0.000 0.298 42 H C 2.009 177.342 175.328 0.009 0.000 1.103 42 H CA 2.236 58.302 56.048 0.030 0.000 1.293 42 H CB 0.034 29.824 29.762 0.047 0.000 1.372 42 H HN 0.251 nan 8.280 nan 0.000 0.501 43 Q N 0.087 119.844 119.800 -0.071 0.000 2.079 43 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 43 Q C 2.753 178.679 176.000 -0.123 0.000 0.974 43 Q CA 1.188 56.903 55.803 -0.147 0.000 0.840 43 Q CB -0.184 28.531 28.738 -0.038 0.000 0.898 43 Q HN 0.533 nan 8.270 nan 0.000 0.430 44 L N 0.226 121.404 121.223 -0.074 0.000 2.046 44 L HA -0.176 4.164 4.340 0.000 0.000 0.208 44 L C 2.290 179.120 176.870 -0.066 0.000 1.077 44 L CA 0.894 55.699 54.840 -0.059 0.000 0.747 44 L CB -0.399 41.636 42.059 -0.040 0.000 0.896 44 L HN 0.183 nan 8.230 nan 0.000 0.432 45 L N -0.675 120.505 121.223 -0.072 0.000 2.465 45 L HA -0.138 4.202 4.340 0.000 0.000 0.224 45 L C 2.307 179.121 176.870 -0.092 0.000 1.145 45 L CA 0.723 55.526 54.840 -0.061 0.000 0.834 45 L CB -0.262 41.782 42.059 -0.025 0.000 0.944 45 L HN 0.215 nan 8.230 nan 0.000 0.451 46 K N -0.147 120.160 120.400 -0.155 0.000 2.228 46 K HA -0.006 4.314 4.320 0.000 0.000 0.202 46 K C 0.589 177.136 176.600 -0.088 0.000 1.051 46 K CA 0.609 56.804 56.287 -0.154 0.000 0.960 46 K CB 0.388 32.754 32.500 -0.223 0.000 0.743 46 K HN 0.064 nan 8.250 nan 0.000 0.458 47 K N 0.000 120.354 120.400 -0.077 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 47 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543