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 1av3_1_A DATA FIRST_RESID 1 DATA SEQUENCE cRIXNQKcFQ HLDDccSRKc NRFNKcV 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 c HA 0.000 4.579 4.570 0.015 0.000 0.325 1 c C 0.000 174.099 174.090 0.015 0.000 1.270 1 c CA 0.000 56.337 56.329 0.014 0.000 1.963 1 c CB 0.000 42.517 42.510 0.012 0.000 2.134 2 R N 5.632 126.144 120.500 0.019 0.000 2.389 2 R HA 0.309 4.661 4.340 0.019 0.000 0.295 2 R C 0.254 176.565 176.300 0.019 0.000 1.075 2 R CA -0.335 55.777 56.100 0.021 0.000 1.005 2 R CB 1.241 31.558 30.300 0.027 0.000 0.987 2 R HN 0.024 8.307 8.270 0.021 0.000 0.452 6 Q N 1.067 120.884 119.800 0.027 0.000 2.279 6 Q HA -0.023 4.331 4.340 0.025 0.000 0.256 6 Q C -0.083 175.940 176.000 0.038 0.000 0.937 6 Q CA -0.467 55.354 55.803 0.029 0.000 0.933 6 Q CB 1.182 29.937 28.738 0.028 0.000 1.189 6 Q HN -0.395 7.892 8.270 0.028 0.000 0.417 7 K N 6.653 127.077 120.400 0.040 0.000 2.320 7 K HA -0.247 4.280 4.320 0.040 -0.183 0.269 7 K C -0.862 175.780 176.600 0.069 0.000 1.182 7 K CA 0.875 57.192 56.287 0.049 0.000 1.190 7 K CB -1.770 30.762 32.500 0.055 0.000 0.850 7 K HN 0.381 8.652 8.250 0.035 0.000 0.467 8 c N 2.143 120.778 118.600 0.059 0.000 2.626 8 c HA 0.287 4.939 4.570 0.137 0.000 0.310 8 c C -1.966 172.172 174.090 0.081 0.000 1.191 8 c CA -2.424 53.961 56.329 0.094 0.000 1.517 8 c CB 1.798 44.350 42.510 0.070 0.000 2.102 8 c HN -0.024 8.118 8.230 0.031 0.107 0.479 9 F N 1.182 121.155 119.950 0.039 0.000 2.396 9 F HA 0.177 4.729 4.527 0.042 0.000 0.343 9 F C 1.245 177.078 175.800 0.055 0.000 1.104 9 F CA -0.330 57.700 58.000 0.049 0.000 1.161 9 F CB 2.694 41.729 39.000 0.058 0.000 1.146 9 F HN 0.357 8.849 8.300 0.319 0.000 0.522 10 Q N 6.492 126.346 119.800 0.089 0.000 2.181 10 Q HA -0.409 3.951 4.340 0.034 0.000 0.205 10 Q C 1.269 177.355 176.000 0.143 0.000 0.980 10 Q CA 3.488 59.335 55.803 0.074 0.000 0.862 10 Q CB -0.341 28.399 28.738 0.004 0.000 0.905 10 Q HN 0.490 8.677 8.270 -0.137 0.000 0.429 11 H N -2.864 116.338 119.070 0.220 0.000 2.389 11 H HA -0.115 4.503 4.556 0.103 0.000 0.299 11 H C 0.023 175.412 175.328 0.102 0.000 1.081 11 H CA 2.316 58.455 56.048 0.152 0.000 1.345 11 H CB 0.249 30.109 29.762 0.163 0.000 1.393 11 H HN -0.011 8.572 8.280 0.558 0.031 0.520 12 L N -4.451 116.931 121.223 0.265 0.000 2.732 12 L HA 0.474 4.887 4.340 0.120 0.000 0.246 12 L C -1.612 175.334 176.870 0.127 0.000 1.407 12 L CA -1.784 53.152 54.840 0.161 0.000 0.861 12 L CB 0.804 42.946 42.059 0.140 0.000 1.161 12 L HN -0.754 7.559 8.230 0.350 0.127 0.510 13 D N 0.464 120.920 120.400 0.092 0.000 2.385 13 D HA -0.118 4.608 4.640 0.077 -0.040 0.260 13 D C 0.230 176.560 176.300 0.050 0.000 1.326 13 D CA 0.297 54.336 54.000 0.065 0.000 1.023 13 D CB -0.192 40.630 40.800 0.037 0.000 1.083 13 D HN -0.115 8.301 8.370 0.078 0.000 0.517 14 D N -0.504 119.930 120.400 0.056 0.000 2.319 14 D HA 0.029 4.691 4.640 0.037 0.000 0.230 14 D C -0.037 176.283 176.300 0.034 0.000 1.094 14 D CA -0.087 53.938 54.000 0.043 0.000 0.856 14 D CB -0.230 40.597 40.800 0.047 0.000 0.915 14 D HN -0.400 8.011 8.370 0.070 0.000 0.517 15 c N -1.115 117.505 118.600 0.033 0.000 2.700 15 c HA 0.012 4.743 4.570 0.027 -0.145 0.397 15 c C 1.754 175.856 174.090 0.020 0.000 1.301 15 c CA 1.190 57.535 56.329 0.026 0.000 2.219 15 c CB -0.616 41.910 42.510 0.025 0.000 2.699 15 c HN -0.311 7.841 8.230 0.036 0.100 0.669 16 c N 2.609 121.219 118.600 0.018 0.000 2.425 16 c HA -0.240 4.338 4.570 0.013 0.000 0.277 16 c C 1.792 175.889 174.090 0.012 0.000 1.280 16 c CA 3.057 59.394 56.329 0.014 0.000 1.744 16 c CB -0.985 41.533 42.510 0.012 0.000 1.989 16 c HN 0.474 8.715 8.230 0.018 0.000 0.491 17 S N -1.493 114.215 115.700 0.013 0.000 2.558 17 S HA -0.187 4.289 4.470 0.009 0.000 0.217 17 S C 0.123 174.729 174.600 0.010 0.000 0.975 17 S CA 1.291 59.498 58.200 0.011 0.000 0.912 17 S CB 0.099 63.306 63.200 0.012 0.000 0.776 17 S HN 0.169 8.473 8.310 0.015 0.015 0.526 18 R N -4.359 116.149 120.500 0.013 0.000 3.863 18 R HA -0.396 4.130 4.340 0.018 -0.176 0.313 18 R C -1.861 174.445 176.300 0.010 0.000 1.202 18 R CA 1.556 57.664 56.100 0.013 0.000 0.852 18 R CB -1.903 28.402 30.300 0.009 0.000 1.292 18 R HN 0.092 8.226 8.270 0.015 0.145 0.519 19 K N -0.761 119.645 120.400 0.010 0.000 2.413 19 K HA 0.233 4.553 4.320 -0.001 0.000 0.257 19 K C -2.119 174.486 176.600 0.009 0.000 0.946 19 K CA -1.521 54.769 56.287 0.005 0.000 0.823 19 K CB 2.536 35.039 32.500 0.005 0.000 1.109 19 K HN -0.674 7.537 8.250 0.013 0.047 0.427 20 c N 3.651 122.250 118.600 -0.001 0.000 2.301 20 c HA 0.597 5.326 4.570 0.012 -0.151 0.323 20 c C 0.122 174.193 174.090 -0.031 0.000 1.265 20 c CA -1.075 55.251 56.329 -0.005 0.000 1.503 20 c CB 0.841 43.346 42.510 -0.009 0.000 2.195 20 c HN 0.674 8.899 8.230 -0.008 0.000 0.477 21 N N 5.320 124.013 118.700 -0.012 0.000 2.263 21 N HA -0.006 4.685 4.740 -0.082 0.000 0.239 21 N C 0.850 176.243 175.510 -0.195 0.000 1.317 21 N CA 0.054 53.065 53.050 -0.064 0.000 0.909 21 N CB 0.791 39.316 38.487 0.064 0.000 1.171 21 N HN 0.396 8.792 8.380 0.028 0.000 0.492 22 R N -3.163 117.085 120.500 -0.419 0.000 2.249 22 R HA -0.211 3.922 4.340 -0.345 0.000 0.230 22 R C -0.276 175.683 176.300 -0.568 0.000 1.121 22 R CA 2.292 58.060 56.100 -0.553 0.000 0.997 22 R CB -0.579 29.291 30.300 -0.716 0.000 0.867 22 R HN 0.527 8.534 8.270 -0.438 0.000 0.465 23 F N -3.231 116.682 119.950 -0.061 0.000 2.693 23 F HA 0.131 4.621 4.527 -0.061 0.000 0.303 23 F C -0.796 174.952 175.800 -0.087 0.000 1.143 23 F CA -1.490 56.472 58.000 -0.062 0.000 1.389 23 F CB -1.490 37.485 39.000 -0.041 0.000 1.060 23 F HN -0.594 7.367 8.300 -0.469 0.058 0.535 24 N N -3.076 115.593 118.700 -0.052 0.000 2.721 24 N HA -0.423 4.203 4.740 -0.190 0.000 0.249 24 N C -1.320 174.170 175.510 -0.034 0.000 1.072 24 N CA 1.648 54.617 53.050 -0.134 0.000 0.710 24 N CB -1.676 36.663 38.487 -0.247 0.000 0.993 24 N HN -0.137 8.048 8.380 -0.131 0.116 0.547 25 K N -3.965 116.457 120.400 0.036 0.000 2.400 25 K HA 0.390 4.880 4.320 0.040 -0.146 0.246 25 K C -0.889 175.742 176.600 0.051 0.000 0.995 25 K CA -1.754 54.567 56.287 0.056 0.000 0.840 25 K CB 4.708 37.261 32.500 0.088 0.000 1.293 25 K HN -0.721 7.539 8.250 0.056 0.024 0.445 26 c N -1.331 117.296 118.600 0.044 0.000 2.633 26 c HA 0.337 5.060 4.570 0.032 -0.134 0.345 26 c C -0.065 174.052 174.090 0.044 0.000 1.384 26 c CA 1.548 57.899 56.329 0.038 0.000 2.418 26 c CB 0.325 42.855 42.510 0.032 0.000 2.425 26 c HN 0.081 8.244 8.230 0.041 0.091 0.705 27 V N 0.000 119.935 119.914 0.035 0.000 2.409 27 V HA 0.000 4.147 4.120 0.046 0.000 0.244 27 V CA 0.000 62.322 62.300 0.036 0.000 1.235 27 V CB 0.000 31.843 31.823 0.033 0.000 1.184 27 V HN 0.000 8.207 8.190 0.028 0.000 0.556