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 2eem_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScASRcKGHc RARRcGYYVS VLYRGRcYcK cLRc 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 S HA 0.000 4.488 4.470 0.030 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 c N 3.679 122.303 118.600 0.039 0.000 2.432 2 c HA -0.251 4.338 4.570 0.032 0.000 0.277 2 c C 1.583 175.710 174.090 0.062 0.000 1.249 2 c CA 2.101 58.456 56.329 0.044 0.000 1.725 2 c CB -1.005 41.534 42.510 0.049 0.000 2.028 2 c HN 0.567 8.821 8.230 0.040 0.000 0.477 3 A N -1.080 121.793 122.820 0.088 0.000 1.940 3 A HA -0.242 4.193 4.320 0.190 0.000 0.219 3 A C 1.522 179.168 177.584 0.102 0.000 1.176 3 A CA 3.042 55.167 52.037 0.147 0.000 0.631 3 A CB -1.059 18.033 19.000 0.154 0.000 0.814 3 A HN 0.571 8.769 8.150 0.080 0.000 0.446 4 S N -1.123 114.608 115.700 0.051 0.000 2.368 4 S HA -0.341 4.116 4.470 -0.022 0.000 0.225 4 S C 2.216 176.796 174.600 -0.033 0.000 1.030 4 S CA 3.900 62.099 58.200 -0.002 0.000 0.999 4 S CB -0.777 62.427 63.200 0.007 0.000 0.844 4 S HN -0.001 8.333 8.310 0.055 0.009 0.459 5 R N 1.810 122.309 120.500 -0.002 0.000 2.075 5 R HA -0.203 4.136 4.340 -0.003 0.000 0.232 5 R C 2.343 178.650 176.300 0.011 0.000 1.126 5 R CA 3.305 59.408 56.100 0.006 0.000 0.963 5 R CB -0.042 30.272 30.300 0.024 0.000 0.858 5 R HN -0.562 7.637 8.270 0.016 0.080 0.435 6 c N -0.981 117.625 118.600 0.010 0.000 2.440 6 c HA -0.215 4.375 4.570 0.033 0.000 0.278 6 c C 1.986 175.996 174.090 -0.133 0.000 1.295 6 c CA 3.604 59.942 56.329 0.014 0.000 1.738 6 c CB -1.894 40.671 42.510 0.092 0.000 1.987 6 c HN 0.135 8.382 8.230 0.027 0.000 0.492 7 K N 0.388 120.561 120.400 -0.378 0.000 2.057 7 K HA -0.364 2.921 4.320 -1.726 0.000 0.207 7 K C 2.244 178.600 176.600 -0.406 0.000 1.049 7 K CA 3.777 59.520 56.287 -0.907 0.000 0.931 7 K CB -0.389 31.631 32.500 -0.801 0.000 0.714 7 K HN 0.257 8.179 8.250 -0.220 0.196 0.440 8 G N -2.821 105.858 108.800 -0.201 0.000 2.408 8 G HA2 -0.263 3.622 3.960 -0.125 0.000 0.217 8 G HA3 -0.263 3.647 3.960 -0.083 0.000 0.217 8 G C 0.864 175.727 174.900 -0.063 0.000 1.150 8 G CA 2.009 47.042 45.100 -0.112 0.000 0.776 8 G HN -0.363 7.826 8.290 -0.168 0.000 0.542 9 H N 3.229 122.237 119.070 -0.104 0.000 2.353 9 H HA -0.254 4.276 4.556 -0.044 0.000 0.300 9 H C 1.903 177.200 175.328 -0.051 0.000 1.090 9 H CA 4.267 60.280 56.048 -0.059 0.000 1.327 9 H CB 0.391 30.130 29.762 -0.038 0.000 1.383 9 H HN -0.482 7.759 8.280 0.069 0.082 0.508 10 c N -0.854 117.810 118.600 0.107 0.000 2.446 10 c HA -0.188 4.468 4.570 0.143 0.000 0.277 10 c C 2.154 176.260 174.090 0.026 0.000 1.275 10 c CA 2.599 58.976 56.329 0.079 0.000 1.727 10 c CB -1.923 40.616 42.510 0.048 0.000 2.010 10 c HN -0.161 8.089 8.230 0.032 0.000 0.486 11 R N 0.056 120.534 120.500 -0.037 0.000 2.096 11 R HA -0.276 4.059 4.340 -0.008 0.000 0.235 11 R C 2.787 179.068 176.300 -0.031 0.000 1.127 11 R CA 3.329 59.409 56.100 -0.032 0.000 0.968 11 R CB -0.156 30.105 30.300 -0.064 0.000 0.861 11 R HN -0.311 7.907 8.270 -0.087 0.000 0.440 12 A N -0.492 122.294 122.820 -0.057 0.000 2.019 12 A HA -0.130 4.150 4.320 -0.066 0.000 0.219 12 A C 1.409 178.960 177.584 -0.055 0.000 1.164 12 A CA 2.407 54.396 52.037 -0.080 0.000 0.644 12 A CB -0.502 18.401 19.000 -0.161 0.000 0.805 12 A HN 0.263 8.269 8.150 -0.067 0.105 0.449 13 R N -3.527 116.962 120.500 -0.019 0.000 2.320 13 R HA -0.007 4.333 4.340 0.001 0.000 0.211 13 R C -0.499 175.817 176.300 0.027 0.000 0.931 13 R CA -0.853 55.258 56.100 0.018 0.000 1.071 13 R CB 0.224 30.573 30.300 0.081 0.000 1.025 13 R HN -0.597 7.538 8.270 -0.003 0.134 0.495 14 R N -2.597 117.914 120.500 0.018 0.000 3.246 14 R HA -0.484 3.868 4.340 0.019 0.000 0.260 14 R C -2.487 173.840 176.300 0.045 0.000 1.034 14 R CA 0.983 57.098 56.100 0.025 0.000 0.691 14 R CB -2.802 27.509 30.300 0.019 0.000 1.186 14 R HN -0.221 7.844 8.270 0.004 0.208 0.416 15 c N -2.786 115.849 118.600 0.059 0.000 2.561 15 c HA 0.649 5.475 4.570 0.088 -0.203 0.319 15 c C 0.645 174.803 174.090 0.112 0.000 1.198 15 c CA -1.243 55.141 56.329 0.092 0.000 1.665 15 c CB 3.103 45.680 42.510 0.112 0.000 2.258 15 c HN -0.181 8.077 8.230 0.047 0.000 0.493 16 G N 0.495 109.384 108.800 0.148 0.000 3.020 16 G HA2 0.116 4.161 3.960 0.142 0.000 0.217 16 G HA3 0.116 4.174 3.960 0.163 0.000 0.217 16 G C -1.342 173.747 174.900 0.315 0.000 1.144 16 G CA -0.138 45.071 45.100 0.181 0.000 0.760 16 G HN 0.598 8.859 8.290 0.143 0.115 0.548 17 Y N 0.502 120.872 120.300 0.116 0.000 2.477 17 Y HA 0.282 4.915 4.550 0.138 0.000 0.347 17 Y C -2.410 173.615 175.900 0.208 0.000 0.981 17 Y CA -0.688 57.490 58.100 0.130 0.000 1.033 17 Y CB 3.551 42.047 38.460 0.061 0.000 1.245 17 Y HN -0.650 7.773 8.280 0.310 0.043 0.455 18 Y N 1.550 121.718 120.300 -0.220 0.000 2.552 18 Y HA 0.489 5.149 4.550 -0.009 -0.116 0.337 18 Y C -3.073 172.730 175.900 -0.163 0.000 1.094 18 Y CA -1.836 56.204 58.100 -0.101 0.000 1.028 18 Y CB 3.149 41.578 38.460 -0.051 0.000 1.321 18 Y HN -0.060 7.913 8.280 -0.511 0.000 0.456 19 V N 3.553 123.301 119.914 -0.277 0.000 2.715 19 V HA 0.346 4.117 4.120 -0.582 0.000 0.310 19 V C -1.648 174.369 176.094 -0.128 0.000 1.054 19 V CA -1.917 60.179 62.300 -0.340 0.000 0.928 19 V CB 3.452 35.200 31.823 -0.126 0.000 1.007 19 V HN 0.608 8.676 8.190 0.014 0.130 0.437 20 S N 3.345 118.969 115.700 -0.126 0.000 2.603 20 S HA 0.619 5.352 4.470 0.108 -0.198 0.274 20 S C -1.447 173.182 174.600 0.049 0.000 1.168 20 S CA -0.941 57.292 58.200 0.056 0.000 0.963 20 S CB 2.420 65.729 63.200 0.182 0.000 1.078 20 S HN 0.007 8.182 8.310 -0.225 0.000 0.477 21 V N 4.685 124.670 119.914 0.119 0.000 2.777 21 V HA 0.223 4.387 4.120 0.073 0.000 0.306 21 V C -2.120 174.113 176.094 0.231 0.000 1.112 21 V CA -0.261 62.108 62.300 0.115 0.000 0.917 21 V CB 4.056 35.895 31.823 0.026 0.000 1.018 21 V HN 0.639 8.831 8.190 0.176 0.104 0.426 22 L N 7.342 128.681 121.223 0.193 0.000 2.287 22 L HA 0.858 5.587 4.340 0.287 -0.217 0.287 22 L C -1.336 175.700 176.870 0.277 0.000 1.022 22 L CA -1.216 53.762 54.840 0.229 0.000 0.814 22 L CB 1.472 43.608 42.059 0.129 0.000 1.217 22 L HN 0.242 8.555 8.230 0.138 0.000 0.420 23 Y N 5.805 126.208 120.300 0.173 0.000 2.479 23 Y HA 0.196 4.778 4.550 0.053 0.000 0.338 23 Y C -0.661 175.314 175.900 0.125 0.000 1.055 23 Y CA -0.119 58.042 58.100 0.102 0.000 1.023 23 Y CB 3.458 41.932 38.460 0.023 0.000 1.287 23 Y HN 0.737 9.293 8.280 0.460 0.000 0.447 24 R N 6.937 127.149 120.500 -0.480 0.000 3.741 24 R HA -0.397 3.754 4.340 -0.315 0.000 0.292 24 R C -0.472 175.794 176.300 -0.057 0.000 1.176 24 R CA 0.908 56.852 56.100 -0.260 0.000 0.794 24 R CB -1.042 29.179 30.300 -0.132 0.000 1.213 24 R HN 0.972 8.753 8.270 -0.815 0.000 0.494 25 G N -4.838 103.944 108.800 -0.030 0.000 2.143 25 G HA2 -0.416 3.545 3.960 0.002 0.000 0.248 25 G HA3 -0.416 3.538 3.960 -0.010 0.000 0.248 25 G C -1.404 173.516 174.900 0.033 0.000 0.991 25 G CA -0.299 44.803 45.100 0.003 0.000 0.689 25 G HN 0.075 8.306 8.290 -0.050 0.030 0.522 26 R N -1.021 119.536 120.500 0.094 0.000 2.637 26 R HA 0.375 4.702 4.340 -0.022 0.000 0.291 26 R C -1.887 174.454 176.300 0.069 0.000 0.963 26 R CA -1.324 54.806 56.100 0.051 0.000 0.901 26 R CB 3.283 33.654 30.300 0.117 0.000 1.160 26 R HN -0.253 7.931 8.270 0.145 0.173 0.457 27 c N 4.853 123.399 118.600 -0.090 0.000 2.281 27 c HA 0.436 5.194 4.570 0.131 -0.110 0.325 27 c C -0.636 173.344 174.090 -0.183 0.000 1.282 27 c CA -1.110 55.208 56.329 -0.019 0.000 1.640 27 c CB -0.057 42.440 42.510 -0.022 0.000 2.288 27 c HN 0.604 8.741 8.230 -0.155 0.000 0.507 28 Y N 7.325 127.645 120.300 0.033 0.000 2.593 28 Y HA 0.203 4.761 4.550 0.013 0.000 0.331 28 Y C -1.083 174.826 175.900 0.015 0.000 0.986 28 Y CA -1.063 57.047 58.100 0.018 0.000 1.262 28 Y CB 0.406 38.873 38.460 0.012 0.000 1.098 28 Y HN 0.962 9.359 8.280 0.379 0.111 0.506 29 c N 4.662 123.312 118.600 0.083 0.000 2.454 29 c HA 0.880 5.721 4.570 0.116 -0.202 0.336 29 c C -0.718 173.411 174.090 0.065 0.000 1.189 29 c CA -1.556 54.822 56.329 0.082 0.000 1.877 29 c CB 3.143 45.677 42.510 0.041 0.000 2.348 29 c HN 0.633 8.868 8.230 0.008 0.000 0.508 30 K N 1.967 122.420 120.400 0.089 0.000 2.551 30 K HA 0.279 4.630 4.320 0.051 0.000 0.269 30 K C -2.461 174.213 176.600 0.124 0.000 0.949 30 K CA 0.012 56.345 56.287 0.077 0.000 0.849 30 K CB 3.989 36.527 32.500 0.064 0.000 1.411 30 K HN 0.730 9.060 8.250 0.133 0.000 0.432 31 c N 3.240 121.907 118.600 0.112 0.000 2.481 31 c HA 0.639 5.455 4.570 0.210 -0.120 0.324 31 c C -1.862 172.313 174.090 0.142 0.000 1.170 31 c CA -1.071 55.349 56.329 0.152 0.000 1.361 31 c CB -0.164 42.420 42.510 0.124 0.000 1.977 31 c HN 0.299 8.578 8.230 0.082 0.000 0.459 32 L N 5.270 126.604 121.223 0.186 0.000 2.357 32 L HA 0.339 4.748 4.340 0.115 0.000 0.244 32 L C -1.060 175.910 176.870 0.167 0.000 1.115 32 L CA -0.920 54.018 54.840 0.162 0.000 0.919 32 L CB 3.807 45.980 42.059 0.190 0.000 1.532 32 L HN 1.054 9.309 8.230 0.232 0.114 0.416 33 R N -4.091 116.472 120.500 0.104 0.000 3.264 33 R HA -0.339 4.021 4.340 0.034 0.000 0.251 33 R C -1.326 175.022 176.300 0.081 0.000 0.971 33 R CA 0.535 56.681 56.100 0.076 0.000 0.658 33 R CB -2.462 27.902 30.300 0.108 0.000 1.095 33 R HN 0.497 8.811 8.270 0.073 0.000 0.443 34 c N 0.000 118.639 118.600 0.066 0.000 2.653 34 c HA 0.000 4.837 4.570 0.064 -0.229 0.325 34 c CA 0.000 56.364 56.329 0.058 0.000 1.963 34 c CB 0.000 42.546 42.510 0.060 0.000 2.134 34 c HN 0.000 8.265 8.230 0.059 0.000 0.568