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 3c9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSDPLVVAAS IIAILHLILW ILDRL 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 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 S N 0.326 116.027 115.700 0.001 0.000 2.525 2 S HA 0.587 5.069 4.470 0.019 0.000 0.290 2 S C -0.780 173.820 174.600 0.001 0.000 1.152 2 S CA -0.412 57.788 58.200 0.000 0.000 1.072 2 S CB 0.490 63.691 63.200 0.000 0.000 1.027 2 S HN 0.622 nan 8.310 nan 0.000 0.500 3 D N 3.729 124.130 120.400 0.001 0.000 2.429 3 D HA 0.039 4.691 4.640 0.019 0.000 0.233 3 D C -1.178 175.123 176.300 0.002 0.000 1.202 3 D CA -0.508 53.492 54.000 0.001 0.000 0.879 3 D CB 0.389 41.189 40.800 0.001 0.000 1.212 3 D HN 0.278 nan 8.370 nan 0.000 0.465 4 P HA -0.064 nan 4.420 nan 0.000 0.220 4 P C 1.560 178.862 177.300 0.003 0.000 1.152 4 P CA 0.802 63.903 63.100 0.002 0.000 0.812 4 P CB 0.262 31.963 31.700 0.002 0.000 0.792 5 L N -0.589 120.636 121.223 0.002 0.000 2.131 5 L HA -0.114 4.238 4.340 0.019 0.000 0.210 5 L C 2.552 179.424 176.870 0.003 0.000 1.092 5 L CA 1.163 56.005 54.840 0.003 0.000 0.759 5 L CB -0.663 41.397 42.059 0.002 0.000 0.903 5 L HN -0.138 nan 8.230 nan 0.000 0.435 6 V N -1.309 118.607 119.914 0.003 0.000 2.535 6 V HA -0.145 3.987 4.120 0.019 0.000 0.246 6 V C 2.254 178.350 176.094 0.004 0.000 1.045 6 V CA 0.931 63.232 62.300 0.002 0.000 1.058 6 V CB 0.196 32.019 31.823 0.001 0.000 0.689 6 V HN 0.185 nan 8.190 nan 0.000 0.461 7 V N 0.443 120.359 119.914 0.004 0.000 2.809 7 V HA -0.108 4.023 4.120 0.019 0.000 0.256 7 V C 2.479 178.577 176.094 0.007 0.000 1.080 7 V CA 1.584 63.887 62.300 0.005 0.000 1.102 7 V CB -0.869 30.956 31.823 0.004 0.000 0.705 7 V HN 0.521 nan 8.190 nan 0.000 0.475 8 A N 0.305 123.129 122.820 0.007 0.000 1.861 8 A HA 0.147 4.479 4.320 0.019 0.000 0.212 8 A C 2.442 180.032 177.584 0.010 0.000 1.199 8 A CA 1.372 53.414 52.037 0.008 0.000 0.613 8 A CB -0.818 18.186 19.000 0.006 0.000 0.846 8 A HN 0.483 nan 8.150 nan 0.000 0.446 9 A N -0.131 122.695 122.820 0.010 0.000 1.917 9 A HA -0.127 4.205 4.320 0.019 0.000 0.219 9 A C 2.437 180.031 177.584 0.017 0.000 1.182 9 A CA 2.326 54.371 52.037 0.013 0.000 0.633 9 A CB -0.946 18.060 19.000 0.010 0.000 0.819 9 A HN 0.450 nan 8.150 nan 0.000 0.448 10 S N -0.143 115.565 115.700 0.013 0.000 2.348 10 S HA -0.128 4.354 4.470 0.019 0.000 0.221 10 S C 1.800 176.412 174.600 0.020 0.000 1.033 10 S CA 1.456 59.664 58.200 0.013 0.000 1.010 10 S CB -0.546 62.658 63.200 0.008 0.000 0.891 10 S HN 0.544 nan 8.310 nan 0.000 0.442 11 I N 1.593 122.174 120.570 0.019 0.000 2.300 11 I HA -0.219 3.962 4.170 0.019 0.000 0.252 11 I C 1.928 178.064 176.117 0.031 0.000 1.119 11 I CA 0.868 62.181 61.300 0.022 0.000 1.384 11 I CB -0.467 37.543 38.000 0.017 0.000 1.062 11 I HN 0.270 nan 8.210 nan 0.000 0.426 12 I N 0.987 121.577 120.570 0.032 0.000 2.142 12 I HA -0.257 3.925 4.170 0.019 0.000 0.240 12 I C 2.908 179.074 176.117 0.081 0.000 1.078 12 I CA 1.824 63.149 61.300 0.042 0.000 1.343 12 I CB -1.608 36.415 38.000 0.037 0.000 1.046 12 I HN 0.178 nan 8.210 nan 0.000 0.405 13 A N 1.062 123.929 122.820 0.078 0.000 1.908 13 A HA -0.187 4.145 4.320 0.019 0.000 0.218 13 A C 2.356 179.987 177.584 0.079 0.000 1.181 13 A CA 1.563 53.653 52.037 0.088 0.000 0.627 13 A CB -0.823 18.193 19.000 0.026 0.000 0.818 13 A HN 0.413 nan 8.150 nan 0.000 0.445 14 I N -0.725 119.878 120.570 0.054 0.000 2.394 14 I HA -0.199 3.982 4.170 0.019 0.000 0.251 14 I C 2.084 178.247 176.117 0.076 0.000 1.136 14 I CA 1.026 62.355 61.300 0.049 0.000 1.425 14 I CB -0.277 37.743 38.000 0.034 0.000 1.079 14 I HN 0.274 nan 8.210 nan 0.000 0.425 15 L N -0.515 120.757 121.223 0.082 0.000 2.492 15 L HA -0.127 4.224 4.340 0.019 0.000 0.223 15 L C 2.417 179.362 176.870 0.125 0.000 1.132 15 L CA 0.624 55.513 54.840 0.081 0.000 0.850 15 L CB -0.541 41.548 42.059 0.049 0.000 0.966 15 L HN 0.329 nan 8.230 nan 0.000 0.454 16 H N 0.053 119.139 119.070 0.027 0.000 2.343 16 H HA -0.147 4.419 4.556 0.016 0.000 0.303 16 H C 2.350 177.712 175.328 0.058 0.000 1.068 16 H CA 1.194 57.259 56.048 0.029 0.000 1.359 16 H CB 0.346 30.106 29.762 -0.004 0.000 1.402 16 H HN 0.209 nan 8.280 nan 0.000 0.515 17 L N 0.644 121.992 121.223 0.208 0.000 2.127 17 L HA -0.171 4.181 4.340 0.019 0.000 0.211 17 L C 1.786 178.803 176.870 0.246 0.000 1.089 17 L CA 0.786 55.715 54.840 0.149 0.000 0.757 17 L CB -0.165 41.930 42.059 0.060 0.000 0.899 17 L HN 0.431 nan 8.230 nan 0.000 0.434 18 I N -0.342 120.338 120.570 0.184 0.000 2.252 18 I HA -0.257 3.925 4.170 0.019 0.000 0.245 18 I C 2.078 178.289 176.117 0.158 0.000 1.102 18 I CA 1.051 62.438 61.300 0.145 0.000 1.385 18 I CB -0.772 37.284 38.000 0.094 0.000 1.064 18 I HN 0.286 nan 8.210 nan 0.000 0.414 19 L N -1.225 120.102 121.223 0.174 0.000 2.675 19 L HA -0.169 4.182 4.340 0.019 0.000 0.238 19 L C 1.790 178.805 176.870 0.240 0.000 1.155 19 L CA 0.949 55.880 54.840 0.152 0.000 0.881 19 L CB -0.746 41.371 42.059 0.098 0.000 1.008 19 L HN 0.462 nan 8.230 nan 0.000 0.443 20 W N -0.094 121.248 121.300 0.069 0.000 3.127 20 W HA 0.117 4.779 4.660 0.003 0.000 0.248 20 W C 1.967 178.508 176.519 0.036 0.000 1.058 20 W CA -0.083 57.300 57.345 0.062 0.000 1.783 20 W CB -0.178 29.330 29.460 0.079 0.000 1.030 20 W HN -0.092 nan 8.180 nan 0.000 0.653 21 I N 1.435 122.102 120.570 0.162 0.000 3.102 21 I HA -0.203 3.978 4.170 0.019 0.000 0.278 21 I C 1.142 177.190 176.117 -0.116 0.000 1.316 21 I CA 1.051 62.320 61.300 -0.052 0.000 1.425 21 I CB 0.056 38.133 38.000 0.128 0.000 1.073 21 I HN 0.119 nan 8.210 nan 0.000 0.503 22 L N -0.582 120.592 121.223 -0.083 0.000 2.600 22 L HA 0.111 4.463 4.340 0.019 0.000 0.213 22 L C 1.776 178.585 176.870 -0.101 0.000 1.045 22 L CA 0.864 55.663 54.840 -0.068 0.000 0.863 22 L CB -0.345 41.708 42.059 -0.010 0.000 1.189 22 L HN 0.041 nan 8.230 nan 0.000 0.484 23 D N 0.385 120.722 120.400 -0.105 0.000 2.392 23 D HA -0.100 4.551 4.640 0.019 0.000 0.228 23 D C 0.959 177.145 176.300 -0.190 0.000 1.003 23 D CA 0.587 54.524 54.000 -0.104 0.000 0.917 23 D CB 0.382 41.155 40.800 -0.046 0.000 0.890 23 D HN 0.080 nan 8.370 nan 0.000 0.532 24 R N 0.426 120.748 120.500 -0.296 0.000 2.470 24 R HA 0.088 4.439 4.340 0.019 0.000 0.296 24 R C -0.710 175.402 176.300 -0.314 0.000 1.187 24 R CA -0.300 55.596 56.100 -0.340 0.000 1.310 24 R CB 0.197 30.162 30.300 -0.559 0.000 1.369 24 R HN 0.045 nan 8.270 nan 0.000 0.733 25 L N 0.000 121.102 121.223 -0.202 0.000 0.000 25 L HA 0.000 4.352 4.340 0.019 0.000 0.000 25 L CA 0.000 54.748 54.840 -0.153 0.000 0.000 25 L CB 0.000 41.997 42.059 -0.103 0.000 0.000 25 L HN 0.000 nan 8.230 nan 0.000 0.000