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 1hym_1_B DATA FIRST_RESID 45 DATA SEQUENCE DFRCNRVRIW VNKRGLVVSP PRIG 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 45 D HA 0.000 4.226 4.640 -0.690 0.000 0.175 45 D C 0.000 175.952 176.300 -0.580 0.000 2.045 45 D CA 0.000 53.580 54.000 -0.700 0.000 0.868 45 D CB 0.000 40.613 40.800 -0.311 0.000 0.688 46 F N -0.634 119.326 119.950 0.017 0.000 2.329 46 F HA 0.289 4.824 4.527 0.013 0.000 0.362 46 F C -0.732 175.078 175.800 0.016 0.000 1.113 46 F CA -2.692 55.320 58.000 0.020 0.000 1.212 46 F CB -0.086 38.936 39.000 0.036 0.000 1.509 46 F HN -0.311 6.684 8.300 -2.175 0.000 0.546 47 R N 2.718 123.284 120.500 0.110 0.000 2.705 47 R HA 0.224 4.631 4.340 0.111 0.000 0.246 47 R C 0.522 176.869 176.300 0.078 0.000 1.142 47 R CA -2.036 54.114 56.100 0.084 0.000 1.114 47 R CB 1.476 31.791 30.300 0.027 0.000 1.256 47 R HN -0.074 8.227 8.270 0.053 0.000 0.536 48 C N -1.086 118.248 119.300 0.057 0.000 2.511 48 C HA -0.090 4.402 4.460 0.053 0.000 0.277 48 C C -0.799 174.210 174.990 0.033 0.000 1.451 48 C CA 1.348 60.393 59.018 0.045 0.000 1.735 48 C CB -1.447 26.313 27.740 0.035 0.000 1.704 48 C HN 0.515 8.775 8.230 0.051 0.000 0.571 49 N N -3.356 115.361 118.700 0.028 0.000 2.204 49 N HA 0.037 4.786 4.740 0.015 0.000 0.219 49 N C -0.817 174.701 175.510 0.014 0.000 1.151 49 N CA -0.476 52.584 53.050 0.016 0.000 0.867 49 N CB 0.233 38.724 38.487 0.007 0.000 1.043 49 N HN -0.143 8.142 8.380 0.032 0.114 0.516 50 R N 0.300 120.817 120.500 0.028 0.000 2.502 50 R HA 0.175 4.520 4.340 0.009 0.000 0.298 50 R C -1.935 174.390 176.300 0.041 0.000 1.018 50 R CA -0.347 55.767 56.100 0.024 0.000 0.899 50 R CB 2.572 32.883 30.300 0.019 0.000 1.181 50 R HN -0.386 7.750 8.270 0.042 0.159 0.444 51 V N 3.329 123.257 119.914 0.023 0.000 2.398 51 V HA 0.085 4.236 4.120 0.052 0.000 0.286 51 V C -0.112 175.982 176.094 0.001 0.000 1.026 51 V CA -1.404 60.913 62.300 0.028 0.000 0.868 51 V CB 0.921 32.756 31.823 0.021 0.000 0.982 51 V HN 0.143 8.338 8.190 0.008 0.000 0.443 52 R N 6.993 127.500 120.500 0.011 0.000 2.368 52 R HA 0.282 4.539 4.340 -0.139 0.000 0.302 52 R C -1.162 175.069 176.300 -0.116 0.000 1.002 52 R CA -0.906 55.137 56.100 -0.095 0.000 0.929 52 R CB 1.155 31.410 30.300 -0.074 0.000 1.073 52 R HN 0.258 8.564 8.270 0.061 0.000 0.464 53 I N 2.338 122.768 120.570 -0.235 0.000 2.418 53 I HA 0.084 4.272 4.170 0.030 0.000 0.287 53 I C -0.826 175.151 176.117 -0.233 0.000 1.008 53 I CA -0.957 60.272 61.300 -0.118 0.000 1.104 53 I CB 2.064 40.032 38.000 -0.053 0.000 1.264 53 I HN 0.096 8.130 8.210 -0.293 0.000 0.438 54 W N 7.477 128.783 121.300 0.010 0.000 2.375 54 W HA 0.138 4.805 4.660 0.011 0.000 0.336 54 W C -1.511 175.012 176.519 0.006 0.000 1.160 54 W CA -1.034 56.317 57.345 0.009 0.000 1.266 54 W CB 1.681 31.145 29.460 0.006 0.000 1.195 54 W HN -0.049 8.362 8.180 0.385 0.000 0.599 55 V N -2.628 117.422 119.914 0.228 0.000 2.525 55 V HA 0.325 4.692 4.120 0.120 -0.175 0.299 55 V C -1.474 174.694 176.094 0.123 0.000 1.034 55 V CA -3.218 59.160 62.300 0.130 0.000 0.863 55 V CB 2.545 34.409 31.823 0.068 0.000 0.999 55 V HN -0.139 8.207 8.190 0.261 0.000 0.423 56 N N 5.163 123.919 118.700 0.093 0.000 2.444 56 N HA 0.152 4.940 4.740 0.080 0.000 0.271 56 N C 0.828 176.368 175.510 0.049 0.000 1.069 56 N CA -0.930 52.161 53.050 0.068 0.000 0.965 56 N CB 0.655 39.171 38.487 0.048 0.000 1.092 56 N HN 0.017 8.448 8.380 0.085 0.000 0.476 57 K N 4.753 125.180 120.400 0.044 0.000 2.293 57 K HA -0.410 3.929 4.320 0.032 0.000 0.204 57 K C 0.520 177.135 176.600 0.025 0.000 1.045 57 K CA 2.358 58.664 56.287 0.032 0.000 0.933 57 K CB -0.080 32.437 32.500 0.029 0.000 0.736 57 K HN 0.557 8.837 8.250 0.050 0.000 0.463 58 R N -4.432 116.083 120.500 0.024 0.000 2.371 58 R HA -0.236 4.113 4.340 0.015 0.000 0.226 58 R C 0.297 176.608 176.300 0.018 0.000 1.132 58 R CA 0.535 56.646 56.100 0.018 0.000 1.027 58 R CB -0.261 30.049 30.300 0.017 0.000 0.848 58 R HN -0.193 8.035 8.270 0.028 0.059 0.479 59 G N -2.670 106.143 108.800 0.022 0.000 2.167 59 G HA2 -0.356 3.616 3.960 0.020 0.000 0.194 59 G HA3 -0.356 3.613 3.960 0.016 0.000 0.194 59 G C -1.212 173.701 174.900 0.022 0.000 1.027 59 G CA -0.086 45.026 45.100 0.020 0.000 0.717 59 G HN -0.015 8.083 8.290 0.026 0.208 0.501 60 L N -2.744 118.496 121.223 0.028 0.000 2.376 60 L HA 0.379 4.735 4.340 0.026 0.000 0.258 60 L C -1.767 175.130 176.870 0.044 0.000 1.013 60 L CA -1.894 52.965 54.840 0.031 0.000 0.822 60 L CB 4.349 46.425 42.059 0.028 0.000 1.388 60 L HN -0.393 7.996 8.230 0.033 -0.139 0.413 61 V N 2.346 122.287 119.914 0.045 0.000 2.293 61 V HA 0.115 4.343 4.120 0.071 -0.066 0.275 61 V C -0.913 175.228 176.094 0.079 0.000 1.021 61 V CA -1.385 60.951 62.300 0.060 0.000 0.815 61 V CB 0.644 32.492 31.823 0.042 0.000 1.025 61 V HN 0.419 8.631 8.190 0.037 0.000 0.448 62 V N 6.248 126.231 119.914 0.115 0.000 2.287 62 V HA 0.066 4.234 4.120 0.081 0.000 0.246 62 V C -0.701 175.504 176.094 0.186 0.000 1.165 62 V CA -0.987 61.387 62.300 0.124 0.000 1.088 62 V CB -1.364 30.529 31.823 0.117 0.000 1.242 62 V HN 0.121 8.332 8.190 0.133 0.059 0.497 63 S N 6.503 122.281 115.700 0.130 0.000 2.452 63 S HA 0.230 4.815 4.470 0.192 0.000 0.284 63 S C -1.427 173.252 174.600 0.132 0.000 1.171 63 S CA -2.609 55.675 58.200 0.140 0.000 1.064 63 S CB 0.943 64.190 63.200 0.077 0.000 0.967 63 S HN -0.504 7.840 8.310 0.091 0.021 0.484 64 P HA 0.139 4.613 4.420 0.090 0.000 0.263 64 P C -1.859 175.486 177.300 0.075 0.000 1.195 64 P CA -1.147 62.028 63.100 0.125 0.000 0.762 64 P CB -0.260 31.544 31.700 0.173 0.000 0.799 65 P HA -0.111 4.329 4.420 0.033 0.000 0.221 65 P C -0.647 176.672 177.300 0.031 0.000 1.145 65 P CA 1.070 64.190 63.100 0.032 0.000 0.795 65 P CB 0.295 32.006 31.700 0.019 0.000 0.775 66 R N -3.701 116.820 120.500 0.035 0.000 2.923 66 R HA 0.229 4.585 4.340 0.027 0.000 0.252 66 R C -0.131 176.197 176.300 0.046 0.000 1.130 66 R CA -1.142 54.977 56.100 0.031 0.000 1.043 66 R CB 1.643 31.954 30.300 0.018 0.000 1.205 66 R HN -0.622 7.623 8.270 0.039 0.049 0.495 67 I N -1.811 118.785 120.570 0.044 0.000 3.627 67 I HA -0.021 4.187 4.170 0.064 0.000 0.221 67 I C 1.406 177.568 176.117 0.074 0.000 1.024 67 I CA 0.371 61.707 61.300 0.060 0.000 1.456 67 I CB 0.346 38.380 38.000 0.056 0.000 1.325 67 I HN -0.160 8.071 8.210 0.036 0.000 0.426 68 G N 0.000 108.847 108.800 0.078 0.000 5.446 68 G HA2 0.000 nan 3.960 nan 0.000 0.244 68 G HA3 0.000 4.053 3.960 0.155 0.000 0.244 68 G CA 0.000 45.144 45.100 0.073 0.000 0.502 68 G HN 0.000 8.335 8.290 0.075 0.000 0.925