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 1e4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEPVScIRNG GIcQYRcIGL RHKIGTcGSP FKccK 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 N HA 0.000 4.744 4.740 0.007 0.000 0.220 1 N C 0.000 175.515 175.510 0.008 0.000 1.280 1 N CA 0.000 53.055 53.050 0.008 0.000 0.885 1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 2 E N 2.875 123.078 120.200 0.006 0.000 2.085 2 E HA -0.123 4.230 4.350 0.005 0.000 0.194 2 E C -0.308 176.296 176.600 0.006 0.000 0.994 2 E CA 3.881 60.284 56.400 0.006 0.000 0.801 2 E CB -1.109 28.593 29.700 0.005 0.000 0.743 2 E HN 0.535 8.898 8.360 0.006 0.000 0.453 3 P HA -0.011 4.413 4.420 0.006 0.000 0.241 3 P C -0.698 176.607 177.300 0.008 0.000 1.191 3 P CA -0.364 62.740 63.100 0.007 0.000 0.771 3 P CB 0.113 31.817 31.700 0.007 0.000 0.929 4 V N -3.068 116.852 119.914 0.009 0.000 3.801 4 V HA -0.456 3.672 4.120 0.013 0.000 0.541 4 V C -0.492 175.610 176.094 0.014 0.000 0.682 4 V CA 1.236 63.543 62.300 0.012 0.000 2.105 4 V CB -0.120 31.709 31.823 0.010 0.000 2.499 4 V HN -0.560 7.431 8.190 0.009 0.205 0.520 5 S N -1.525 114.186 115.700 0.018 0.000 2.617 5 S HA -0.137 4.347 4.470 0.023 0.000 0.255 5 S C 1.209 175.821 174.600 0.020 0.000 1.318 5 S CA 0.077 58.291 58.200 0.023 0.000 0.978 5 S CB 1.054 64.273 63.200 0.031 0.000 0.961 5 S HN -0.238 8.084 8.310 0.019 0.000 0.582 6 c N 1.476 120.090 118.600 0.023 0.000 2.422 6 c HA -0.113 4.594 4.570 0.016 -0.127 0.286 6 c C 2.221 176.321 174.090 0.016 0.000 1.412 6 c CA 1.526 57.866 56.329 0.020 0.000 1.786 6 c CB -2.066 40.459 42.510 0.025 0.000 1.835 6 c HN 0.872 9.119 8.230 0.028 0.000 0.533 7 I N 1.575 122.154 120.570 0.016 0.000 2.335 7 I HA -0.450 3.723 4.170 0.005 0.000 0.251 7 I C 1.463 177.583 176.117 0.005 0.000 1.129 7 I CA 2.918 64.222 61.300 0.008 0.000 1.402 7 I CB -0.115 37.888 38.000 0.006 0.000 1.069 7 I HN -0.536 7.640 8.210 0.021 0.047 0.424 8 R N -0.050 120.454 120.500 0.007 0.000 2.127 8 R HA -0.321 4.022 4.340 0.004 0.000 0.238 8 R C 1.307 177.610 176.300 0.004 0.000 1.134 8 R CA 3.043 59.146 56.100 0.005 0.000 0.975 8 R CB -0.283 30.021 30.300 0.007 0.000 0.865 8 R HN -0.254 8.002 8.270 0.010 0.020 0.447 9 N N -5.086 113.617 118.700 0.006 0.000 2.244 9 N HA -0.173 4.569 4.740 0.004 0.000 0.183 9 N C 0.106 175.618 175.510 0.003 0.000 1.016 9 N CA 1.139 54.192 53.050 0.005 0.000 0.866 9 N CB 0.448 38.939 38.487 0.007 0.000 0.980 9 N HN -0.397 7.857 8.380 0.008 0.130 0.430 10 G N -3.461 105.341 108.800 0.003 0.000 2.175 10 G HA2 -0.188 3.772 3.960 0.000 0.000 0.182 10 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.182 10 G C -0.185 174.716 174.900 0.001 0.000 1.003 10 G CA -0.223 44.877 45.100 0.001 0.000 0.666 10 G HN -0.438 7.718 8.290 0.004 0.136 0.506 11 G N 0.211 109.014 108.800 0.005 0.000 2.563 11 G HA2 0.500 4.469 3.960 0.014 0.000 0.283 11 G HA3 0.500 4.466 3.960 0.009 0.000 0.283 11 G C -1.333 173.568 174.900 0.001 0.000 1.309 11 G CA -0.905 44.200 45.100 0.008 0.000 1.022 11 G HN -0.583 7.711 8.290 0.006 0.000 0.501 12 I N -3.011 117.560 120.570 0.002 0.000 2.982 12 I HA 0.338 4.493 4.170 -0.025 0.000 0.312 12 I C -1.685 174.427 176.117 -0.008 0.000 1.041 12 I CA -2.764 58.528 61.300 -0.013 0.000 1.053 12 I CB 2.263 40.254 38.000 -0.014 0.000 1.248 12 I HN -0.469 7.747 8.210 0.011 0.000 0.471 13 c N -0.302 118.276 118.600 -0.037 0.000 2.614 13 c HA 0.961 5.825 4.570 0.043 -0.268 0.320 13 c C -0.354 173.729 174.090 -0.012 0.000 1.200 13 c CA -2.184 54.141 56.329 -0.006 0.000 1.700 13 c CB 2.136 44.627 42.510 -0.031 0.000 2.275 13 c HN 0.029 8.215 8.230 -0.074 0.000 0.492 14 Q N -0.263 119.619 119.800 0.138 0.000 2.435 14 Q HA 0.253 4.700 4.340 0.179 0.000 0.282 14 Q C -0.790 175.497 176.000 0.479 0.000 1.020 14 Q CA -1.429 54.518 55.803 0.241 0.000 0.820 14 Q CB 3.804 32.621 28.738 0.131 0.000 1.436 14 Q HN 0.148 8.615 8.270 0.182 -0.088 0.395 15 Y N 2.756 123.330 120.300 0.457 0.000 2.207 15 Y HA -0.119 4.739 4.550 0.090 -0.254 0.287 15 Y C -0.700 175.252 175.900 0.087 0.000 1.156 15 Y CA 2.716 60.944 58.100 0.213 0.000 1.182 15 Y CB 0.578 39.122 38.460 0.140 0.000 0.979 15 Y HN 0.417 9.095 8.280 0.664 0.000 0.521 16 R N -3.627 116.921 120.500 0.080 0.000 2.707 16 R HA 0.235 4.491 4.340 -0.141 0.000 0.272 16 R C -2.253 174.060 176.300 0.021 0.000 1.011 16 R CA -1.654 54.422 56.100 -0.041 0.000 0.893 16 R CB 2.177 32.472 30.300 -0.008 0.000 1.233 16 R HN -0.613 7.782 8.270 0.230 0.013 0.464 17 c N 0.527 119.120 118.600 -0.012 0.000 2.614 17 c HA 0.595 5.168 4.570 0.007 0.000 0.320 17 c C -0.193 173.882 174.090 -0.026 0.000 1.200 17 c CA -1.077 55.247 56.329 -0.009 0.000 1.700 17 c CB 1.142 43.643 42.510 -0.016 0.000 2.275 17 c HN 0.251 8.458 8.230 -0.039 0.000 0.492 18 I N -0.672 119.877 120.570 -0.035 0.000 2.924 18 I HA 0.473 4.623 4.170 -0.034 0.000 0.316 18 I C 1.033 177.100 176.117 -0.083 0.000 1.014 18 I CA -1.502 59.772 61.300 -0.045 0.000 1.106 18 I CB 2.100 40.081 38.000 -0.032 0.000 1.311 18 I HN -0.028 8.161 8.210 -0.034 0.000 0.502 19 G N 0.987 109.741 108.800 -0.077 0.000 2.505 19 G HA2 -0.264 3.651 3.960 -0.075 0.000 0.220 19 G HA3 -0.264 3.631 3.960 -0.108 0.000 0.220 19 G C 0.710 175.494 174.900 -0.193 0.000 1.145 19 G CA 2.030 47.066 45.100 -0.107 0.000 0.761 19 G HN 0.447 8.705 8.290 -0.053 0.000 0.571 20 L N -1.073 120.061 121.223 -0.147 0.000 2.081 20 L HA -0.177 4.076 4.340 -0.145 0.000 0.212 20 L C 0.020 176.701 176.870 -0.315 0.000 1.080 20 L CA 1.694 56.433 54.840 -0.168 0.000 0.754 20 L CB -0.347 41.665 42.059 -0.079 0.000 0.893 20 L HN -0.373 7.796 8.230 -0.095 0.005 0.433 21 R N -4.334 116.004 120.500 -0.271 0.000 2.500 21 R HA -0.025 4.204 4.340 -0.185 0.000 0.275 21 R C -1.149 174.902 176.300 -0.415 0.000 1.051 21 R CA -0.584 55.363 56.100 -0.255 0.000 1.088 21 R CB 1.401 31.645 30.300 -0.093 0.000 1.063 21 R HN -0.456 7.572 8.270 -0.184 0.132 0.511 22 H N 1.071 120.144 119.070 0.005 0.000 2.472 22 H HA 0.284 4.841 4.556 0.002 0.000 0.338 22 H C -0.823 174.508 175.328 0.004 0.000 1.133 22 H CA -0.701 55.349 56.048 0.003 0.000 1.216 22 H CB 2.592 32.355 29.762 0.003 0.000 1.497 22 H HN -0.026 8.287 8.280 0.056 0.000 0.500 23 K N 5.182 125.643 120.400 0.102 0.000 2.413 23 K HA 0.446 5.013 4.320 0.058 -0.213 0.257 23 K C -0.133 176.499 176.600 0.053 0.000 0.946 23 K CA -1.452 54.871 56.287 0.059 0.000 0.823 23 K CB 1.571 34.087 32.500 0.027 0.000 1.109 23 K HN 0.409 8.720 8.250 0.102 0.000 0.427 24 I N -0.052 120.544 120.570 0.044 0.000 3.968 24 I HA 0.445 4.633 4.170 0.030 0.000 0.328 24 I C -0.589 175.541 176.117 0.022 0.000 1.290 24 I CA -0.665 60.653 61.300 0.030 0.000 1.163 24 I CB 0.619 38.634 38.000 0.025 0.000 1.024 24 I HN 0.613 8.850 8.210 0.045 0.000 0.413 25 G N 0.139 108.953 108.800 0.023 0.000 2.428 25 G HA2 0.013 3.984 3.960 0.018 0.000 0.304 25 G HA3 0.013 3.981 3.960 0.014 0.000 0.304 25 G C -2.786 172.127 174.900 0.021 0.000 1.303 25 G CA 0.427 45.537 45.100 0.018 0.000 0.825 25 G HN -0.700 7.556 8.290 0.027 0.050 0.484 26 T N 1.464 116.031 114.554 0.020 0.000 2.788 26 T HA 0.283 4.709 4.350 0.029 -0.059 0.296 26 T C -0.663 174.064 174.700 0.045 0.000 1.009 26 T CA -0.252 61.864 62.100 0.027 0.000 0.949 26 T CB 0.959 69.834 68.868 0.013 0.000 0.946 26 T HN 0.049 8.299 8.240 0.017 0.000 0.453 27 c N 6.824 125.463 118.600 0.064 0.000 2.398 27 c HA -0.296 4.305 4.570 0.053 0.000 0.276 27 c C -0.497 173.652 174.090 0.098 0.000 1.222 27 c CA 1.293 57.667 56.329 0.075 0.000 1.746 27 c CB -0.919 41.644 42.510 0.088 0.000 2.039 27 c HN 0.893 9.176 8.230 0.067 -0.013 0.470 28 G N -4.746 104.136 108.800 0.137 0.000 2.911 28 G HA2 0.297 4.384 3.960 0.212 0.000 0.299 28 G HA3 0.297 4.312 3.960 0.092 0.000 0.299 28 G C -2.245 172.696 174.900 0.068 0.000 1.283 28 G CA -0.438 44.742 45.100 0.134 0.000 0.805 28 G HN -0.962 7.419 8.290 0.152 0.000 0.548 29 S N -1.420 114.294 115.700 0.023 0.000 2.404 29 S HA 0.223 4.668 4.470 -0.043 0.000 0.223 29 S C -0.493 174.013 174.600 -0.156 0.000 1.040 29 S CA 2.613 60.783 58.200 -0.050 0.000 0.957 29 S CB -0.080 63.098 63.200 -0.038 0.000 0.826 29 S HN 0.099 8.437 8.310 0.047 0.000 0.491 30 P HA 0.127 4.348 4.420 -0.332 0.000 0.253 30 P C -1.897 174.734 177.300 -1.116 0.000 1.260 30 P CA 0.401 63.106 63.100 -0.658 0.000 0.800 30 P CB 0.272 31.443 31.700 -0.881 0.000 1.162 31 F N -3.991 115.991 119.950 0.054 0.000 2.711 31 F HA 0.406 5.112 4.527 0.046 -0.151 0.313 31 F C -1.466 174.322 175.800 -0.019 0.000 1.141 31 F CA -1.748 56.273 58.000 0.034 0.000 0.941 31 F CB 3.940 42.976 39.000 0.060 0.000 1.349 31 F HN -0.623 7.412 8.300 -0.106 0.202 0.464 32 K N -1.975 118.539 120.400 0.189 0.000 2.443 32 K HA 0.437 4.796 4.320 0.064 0.000 0.251 32 K C -2.166 174.482 176.600 0.079 0.000 0.972 32 K CA -1.596 54.740 56.287 0.081 0.000 0.833 32 K CB 4.796 37.307 32.500 0.019 0.000 1.317 32 K HN 0.963 9.325 8.250 0.246 0.036 0.441 33 c N 3.574 122.206 118.600 0.053 0.000 2.464 33 c HA 0.501 5.271 4.570 0.044 -0.174 0.370 33 c C -0.974 173.140 174.090 0.039 0.000 1.267 33 c CA -0.196 56.159 56.329 0.043 0.000 1.781 33 c CB -1.676 40.855 42.510 0.036 0.000 2.431 33 c HN 0.011 8.278 8.230 0.043 -0.011 0.556 34 c N 9.138 127.761 118.600 0.038 0.000 3.173 34 c HA 1.056 5.914 4.570 0.052 -0.256 0.310 34 c C -1.894 172.221 174.090 0.042 0.000 1.306 34 c CA -1.233 55.120 56.329 0.041 0.000 1.426 34 c CB 4.872 47.399 42.510 0.028 0.000 1.800 34 c HN 0.822 9.073 8.230 0.034 0.000 0.470 35 K N 0.000 120.437 120.400 0.061 0.000 0.000 35 K HA 0.000 4.343 4.320 0.038 0.000 0.000 35 K CA 0.000 56.321 56.287 0.057 0.000 0.000 35 K CB 0.000 32.537 32.500 0.062 0.000 0.000 35 K HN 0.000 8.300 8.250 0.083 0.000 0.000