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 2let_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcPRLLMRcK QDSDcLAGcV cGPNGFcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 c N 2.251 120.854 118.600 0.005 0.000 2.386 2 c HA 0.618 5.193 4.570 0.008 0.000 0.318 2 c C -1.734 172.360 174.090 0.007 0.000 1.128 2 c CA -2.827 53.506 56.329 0.007 0.000 1.438 2 c CB -0.929 41.587 42.510 0.009 0.000 1.987 2 c HN 0.077 8.310 8.230 0.005 0.000 0.426 3 P HA 0.376 4.797 4.420 0.002 0.000 0.296 3 P C -1.986 175.317 177.300 0.005 0.000 1.295 3 P CA -0.123 62.979 63.100 0.004 0.000 0.754 3 P CB 0.462 32.163 31.700 0.002 0.000 1.311 4 R N -3.142 117.359 120.500 0.000 0.000 2.561 4 R HA 0.160 4.505 4.340 0.008 0.000 0.266 4 R C -2.013 174.277 176.300 -0.017 0.000 1.091 4 R CA -0.244 55.855 56.100 -0.002 0.000 0.927 4 R CB 0.635 30.934 30.300 -0.002 0.000 1.240 4 R HN 0.235 8.503 8.270 -0.003 0.000 0.449 5 L N 0.715 121.922 121.223 -0.025 0.000 3.172 5 L HA 0.180 4.472 4.340 -0.080 0.000 0.278 5 L C -1.364 175.446 176.870 -0.100 0.000 0.979 5 L CA -0.713 54.090 54.840 -0.062 0.000 1.017 5 L CB 2.812 44.846 42.059 -0.042 0.000 1.540 5 L HN 0.122 8.347 8.230 -0.009 0.000 0.392 6 L N -0.314 120.792 121.223 -0.196 0.000 2.505 6 L HA 0.014 3.956 4.340 -0.663 0.000 0.275 6 L C -1.303 175.529 176.870 -0.063 0.000 1.264 6 L CA 0.770 55.378 54.840 -0.387 0.000 1.148 6 L CB -1.485 40.286 42.059 -0.480 0.000 1.377 6 L HN 0.050 8.175 8.230 -0.177 0.000 0.442 7 M N 4.092 123.767 119.600 0.125 0.000 2.018 7 M HA 0.249 4.825 4.480 0.159 0.000 0.311 7 M C -1.314 175.175 176.300 0.316 0.000 0.928 7 M CA -1.640 53.774 55.300 0.190 0.000 0.911 7 M CB 1.321 33.979 32.600 0.097 0.000 1.447 7 M HN -0.054 8.288 8.290 0.124 0.023 0.407 8 R N 3.020 123.713 120.500 0.321 0.000 2.570 8 R HA -0.073 4.385 4.340 -0.030 -0.136 0.277 8 R C -0.520 175.797 176.300 0.029 0.000 1.039 8 R CA 0.430 56.588 56.100 0.097 0.000 1.065 8 R CB -0.287 30.024 30.300 0.017 0.000 0.964 8 R HN 0.374 8.826 8.270 0.304 0.000 0.428 9 c N 1.900 120.480 118.600 -0.033 0.000 2.848 9 c HA 0.344 5.234 4.570 -0.001 -0.321 0.317 9 c C -1.773 172.290 174.090 -0.044 0.000 1.260 9 c CA -2.484 53.834 56.329 -0.018 0.000 1.656 9 c CB 3.600 46.111 42.510 0.001 0.000 2.174 9 c HN 0.292 8.459 8.230 -0.105 0.000 0.479 10 K N 0.384 120.768 120.400 -0.027 0.000 2.574 10 K HA 0.087 4.383 4.320 -0.040 0.000 0.215 10 K C -1.609 174.979 176.600 -0.019 0.000 1.485 10 K CA 0.521 56.791 56.287 -0.029 0.000 1.006 10 K CB 1.147 33.633 32.500 -0.024 0.000 1.254 10 K HN 0.348 8.590 8.250 -0.014 0.000 0.580 11 Q N -2.288 117.505 119.800 -0.011 0.000 2.511 11 Q HA 0.135 4.470 4.340 -0.008 0.000 0.289 11 Q C -0.609 175.390 176.000 -0.002 0.000 1.021 11 Q CA -1.205 54.594 55.803 -0.006 0.000 0.785 11 Q CB 2.939 31.675 28.738 -0.004 0.000 1.472 11 Q HN -0.597 7.667 8.270 -0.009 0.000 0.411 12 D N 1.990 122.390 120.400 -0.000 0.000 2.087 12 D HA -0.309 4.425 4.640 0.005 -0.091 0.192 12 D C 1.350 177.653 176.300 0.006 0.000 0.993 12 D CA 3.763 57.765 54.000 0.004 0.000 0.828 12 D CB 0.185 40.987 40.800 0.003 0.000 0.968 12 D HN 0.445 8.814 8.370 -0.001 0.000 0.448 13 S N -3.927 111.775 115.700 0.005 0.000 2.488 13 S HA -0.311 4.163 4.470 0.006 0.000 0.246 13 S C 0.691 175.295 174.600 0.008 0.000 0.992 13 S CA 1.744 59.947 58.200 0.006 0.000 0.963 13 S CB -0.370 62.832 63.200 0.004 0.000 0.754 13 S HN -0.096 8.216 8.310 0.003 0.000 0.519 14 D N 2.521 122.926 120.400 0.008 0.000 2.133 14 D HA -0.224 4.422 4.640 0.009 0.000 0.192 14 D C 0.951 177.261 176.300 0.017 0.000 1.001 14 D CA 2.391 56.397 54.000 0.011 0.000 0.844 14 D CB 0.575 41.381 40.800 0.011 0.000 0.944 14 D HN -0.564 7.606 8.370 0.006 0.204 0.447 15 c N -2.734 115.877 118.600 0.019 0.000 2.638 15 c HA 0.034 4.619 4.570 0.024 0.000 0.348 15 c C 0.282 174.382 174.090 0.016 0.000 1.860 15 c CA -0.679 55.663 56.329 0.021 0.000 1.955 15 c CB 0.691 43.216 42.510 0.026 0.000 1.922 15 c HN -0.706 7.524 8.230 0.017 0.010 0.519 16 L N 1.616 122.848 121.223 0.015 0.000 2.397 16 L HA 0.045 4.391 4.340 0.010 0.000 0.271 16 L C 0.918 177.794 176.870 0.010 0.000 1.148 16 L CA -0.660 54.187 54.840 0.011 0.000 0.825 16 L CB 1.140 43.205 42.059 0.010 0.000 1.117 16 L HN 0.430 8.670 8.230 0.017 0.000 0.456 17 A N 2.963 125.787 122.820 0.008 0.000 2.532 17 A HA -0.258 4.066 4.320 0.007 0.000 0.269 17 A C 0.446 178.034 177.584 0.007 0.000 1.079 17 A CA 1.820 53.861 52.037 0.007 0.000 0.800 17 A CB -0.774 18.230 19.000 0.005 0.000 1.000 17 A HN 0.400 8.555 8.150 0.007 0.000 0.522 18 G N 3.179 111.984 108.800 0.007 0.000 3.345 18 G HA2 -0.221 3.743 3.960 0.006 0.000 0.199 18 G HA3 -0.221 3.743 3.960 0.007 0.000 0.199 18 G C -0.420 174.485 174.900 0.009 0.000 1.057 18 G CA -0.286 44.818 45.100 0.007 0.000 0.865 18 G HN -0.032 8.262 8.290 0.008 0.000 0.449 19 c N 2.013 120.620 118.600 0.011 0.000 2.396 19 c HA 0.164 4.743 4.570 0.014 0.000 0.359 19 c C -0.938 173.160 174.090 0.014 0.000 1.307 19 c CA 0.290 56.627 56.329 0.014 0.000 2.392 19 c CB 1.361 43.882 42.510 0.019 0.000 2.245 19 c HN -0.169 8.068 8.230 0.011 0.000 0.615 20 V N -5.861 114.062 119.914 0.016 0.000 3.160 20 V HA 0.473 4.856 4.120 0.011 -0.257 0.310 20 V C -1.596 174.509 176.094 0.017 0.000 1.181 20 V CA -3.818 58.490 62.300 0.013 0.000 1.047 20 V CB 3.274 35.103 31.823 0.011 0.000 1.068 20 V HN 0.432 8.633 8.190 0.019 0.000 0.441 21 c N 3.079 121.686 118.600 0.011 0.000 2.573 21 c HA 0.123 4.704 4.570 0.017 0.000 0.369 21 c C 1.068 175.165 174.090 0.012 0.000 1.205 21 c CA 0.211 56.545 56.329 0.009 0.000 1.535 21 c CB -2.450 40.057 42.510 -0.005 0.000 2.159 21 c HN 0.566 8.800 8.230 0.007 0.000 0.558 22 G N 8.735 117.553 108.800 0.030 0.000 2.138 22 G HA2 -0.125 3.855 3.960 0.032 0.000 0.263 22 G HA3 -0.125 3.939 3.960 0.064 -0.065 0.263 22 G C -2.248 172.664 174.900 0.021 0.000 1.103 22 G CA -0.885 44.238 45.100 0.038 0.000 1.014 22 G HN -0.172 8.113 8.290 0.042 0.030 0.418 23 P HA -0.150 4.261 4.420 -0.015 0.000 0.262 23 P C -1.478 175.823 177.300 0.001 0.000 1.455 23 P CA 0.489 63.588 63.100 -0.002 0.000 1.217 23 P CB -1.870 29.831 31.700 0.001 0.000 1.625 24 N N 2.266 120.955 118.700 -0.018 0.000 2.416 24 N HA -0.040 4.690 4.740 -0.018 0.000 0.326 24 N C 0.064 175.502 175.510 -0.119 0.000 0.742 24 N CA 0.421 53.460 53.050 -0.019 0.000 0.558 24 N CB 1.791 40.312 38.487 0.056 0.000 2.406 24 N HN 0.351 8.690 8.380 -0.040 0.017 1.113 25 G N -0.474 108.207 108.800 -0.199 0.000 4.205 25 G HA2 -0.097 3.648 3.960 -0.358 0.000 0.200 25 G HA3 -0.097 3.383 3.960 -0.800 0.000 0.200 25 G C -2.560 172.011 174.900 -0.548 0.000 1.190 25 G CA 0.633 45.433 45.100 -0.499 0.000 0.861 25 G HN -0.204 8.023 8.290 -0.105 0.000 0.326 26 F N 1.198 121.148 119.950 -0.000 0.000 2.408 26 F HA 0.570 5.229 4.527 -0.000 -0.133 0.325 26 F C 0.443 176.243 175.800 -0.000 0.000 1.082 26 F CA -1.661 56.339 58.000 -0.000 0.000 1.032 26 F CB 1.480 40.480 39.000 -0.000 0.000 1.259 26 F HN -0.470 7.725 8.300 -0.174 0.000 0.503 27 c N -1.452 117.260 118.600 0.187 0.000 2.746 27 c HA -0.152 4.625 4.570 0.067 -0.167 0.403 27 c C 1.293 175.437 174.090 0.090 0.000 1.270 27 c CA 0.823 57.212 56.329 0.100 0.000 1.978 27 c CB -1.137 41.420 42.510 0.078 0.000 2.724 27 c HN 0.037 8.398 8.230 0.218 0.000 0.678 28 G N 0.000 108.834 108.800 0.056 0.000 5.446 28 G HA2 0.000 nan 3.960 nan 0.000 0.244 28 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 28 G CA 0.000 45.126 45.100 0.044 0.000 0.502 28 G HN 0.000 8.325 8.290 0.046 -0.008 0.925