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 2w2h_1_C DATA FIRST_RESID 41 DATA SEQUENCE IDYLDASLRK KNKQRLKAIQ QGRQPQYLL 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 41 I HA 0.000 nan 4.170 nan 0.000 0.288 41 I C 0.000 175.968 176.117 -0.248 0.000 1.063 41 I CA 0.000 61.237 61.300 -0.106 0.000 1.566 41 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 42 D N 2.509 122.748 120.400 -0.268 0.000 2.438 42 D HA 0.317 4.957 4.640 0.000 0.000 0.257 42 D C 0.262 176.360 176.300 -0.336 0.000 1.148 42 D CA -0.417 53.300 54.000 -0.472 0.000 0.902 42 D CB 1.019 41.629 40.800 -0.317 0.000 1.062 42 D HN 0.409 nan 8.370 nan 0.000 0.518 43 Y N 0.565 120.863 120.300 -0.004 0.000 2.497 43 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 43 Y C 1.207 177.104 175.900 -0.005 0.000 1.137 43 Y CA -0.159 57.938 58.100 -0.005 0.000 1.285 43 Y CB -0.104 38.353 38.460 -0.006 0.000 0.991 43 Y HN 0.223 nan 8.280 nan 0.000 0.556 44 L N 4.392 125.418 121.223 -0.328 0.000 2.395 44 L HA 0.174 4.514 4.340 0.000 0.000 0.268 44 L C -0.536 176.277 176.870 -0.094 0.000 1.223 44 L CA -0.763 54.029 54.840 -0.080 0.000 1.093 44 L CB -0.557 41.385 42.059 -0.196 0.000 1.349 44 L HN 0.247 nan 8.230 nan 0.000 0.427 45 D N 3.486 123.877 120.400 -0.015 0.000 2.414 45 D HA 0.263 4.903 4.640 0.000 0.000 0.242 45 D C 0.193 176.481 176.300 -0.020 0.000 1.129 45 D CA -0.213 53.773 54.000 -0.024 0.000 0.885 45 D CB 1.242 42.042 40.800 0.000 0.000 1.198 45 D HN 0.497 nan 8.370 nan 0.000 0.437 46 A N 2.139 124.943 122.820 -0.027 0.000 2.492 46 A HA 0.409 4.729 4.320 0.000 0.000 0.254 46 A C 0.730 178.309 177.584 -0.008 0.000 1.091 46 A CA -0.293 51.735 52.037 -0.015 0.000 0.768 46 A CB 0.163 19.152 19.000 -0.018 0.000 1.028 46 A HN 0.533 nan 8.150 nan 0.000 0.498 47 S N 0.944 116.644 115.700 -0.000 0.000 2.615 47 S HA 0.023 4.493 4.470 0.000 0.000 0.277 47 S C 1.292 175.898 174.600 0.010 0.000 1.068 47 S CA 0.376 58.578 58.200 0.003 0.000 1.315 47 S CB -0.197 63.004 63.200 0.002 0.000 1.193 47 S HN 0.864 nan 8.310 nan 0.000 0.656 48 L N 1.737 122.966 121.223 0.011 0.000 2.456 48 L HA 0.118 4.458 4.340 0.000 0.000 0.225 48 L C 1.698 178.580 176.870 0.019 0.000 1.142 48 L CA 1.799 56.647 54.840 0.014 0.000 0.796 48 L CB -0.678 41.388 42.059 0.012 0.000 0.920 48 L HN 0.234 nan 8.230 nan 0.000 0.446 49 R N 0.004 120.518 120.500 0.025 0.000 2.225 49 R HA 0.066 4.406 4.340 0.000 0.000 0.194 49 R C 2.163 178.482 176.300 0.032 0.000 0.949 49 R CA 0.183 56.304 56.100 0.034 0.000 1.088 49 R CB -0.165 30.167 30.300 0.054 0.000 1.106 49 R HN 0.335 nan 8.270 nan 0.000 0.566 50 K N 1.243 121.656 120.400 0.023 0.000 2.360 50 K HA -0.155 4.165 4.320 0.000 0.000 0.201 50 K C 1.875 178.485 176.600 0.015 0.000 1.046 50 K CA 1.189 57.486 56.287 0.016 0.000 0.940 50 K CB 0.130 32.632 32.500 0.003 0.000 0.748 50 K HN 0.082 nan 8.250 nan 0.000 0.465 51 K N 0.587 120.997 120.400 0.016 0.000 2.044 51 K HA -0.081 4.239 4.320 0.000 0.000 0.204 51 K C 1.410 178.022 176.600 0.019 0.000 1.045 51 K CA 1.238 57.534 56.287 0.015 0.000 0.951 51 K CB -0.046 32.462 32.500 0.014 0.000 0.738 51 K HN 0.049 nan 8.250 nan 0.000 0.443 52 N N 1.663 120.377 118.700 0.023 0.000 2.137 52 N HA -0.147 4.593 4.740 0.000 0.000 0.190 52 N C 1.495 177.022 175.510 0.028 0.000 1.017 52 N CA 1.073 54.140 53.050 0.028 0.000 0.859 52 N CB -0.191 38.316 38.487 0.033 0.000 1.002 52 N HN 0.134 nan 8.380 nan 0.000 0.428 53 K N 0.737 121.154 120.400 0.028 0.000 2.218 53 K HA -0.106 4.214 4.320 0.000 0.000 0.205 53 K C 1.966 178.579 176.600 0.021 0.000 1.046 53 K CA 0.715 57.018 56.287 0.027 0.000 0.933 53 K CB -0.388 32.129 32.500 0.029 0.000 0.728 53 K HN 0.339 nan 8.250 nan 0.000 0.454 54 Q N -0.382 119.429 119.800 0.018 0.000 2.163 54 Q HA 0.039 4.379 4.340 0.000 0.000 0.198 54 Q C 2.266 178.275 176.000 0.015 0.000 0.954 54 Q CA 0.918 56.730 55.803 0.015 0.000 0.851 54 Q CB -0.179 28.566 28.738 0.012 0.000 0.928 54 Q HN 0.459 nan 8.270 nan 0.000 0.459 55 R N 0.276 120.787 120.500 0.017 0.000 2.090 55 R HA 0.084 4.424 4.340 0.000 0.000 0.228 55 R C 2.438 178.749 176.300 0.019 0.000 1.110 55 R CA 1.205 57.316 56.100 0.018 0.000 0.973 55 R CB -0.420 29.892 30.300 0.021 0.000 0.869 55 R HN 0.314 nan 8.270 nan 0.000 0.440 56 L N 0.582 121.818 121.223 0.023 0.000 1.988 56 L HA -0.083 4.257 4.340 0.000 0.000 0.207 56 L C 2.417 179.297 176.870 0.018 0.000 1.071 56 L CA 1.253 56.107 54.840 0.023 0.000 0.744 56 L CB -0.548 41.529 42.059 0.030 0.000 0.893 56 L HN 0.025 nan 8.230 nan 0.000 0.433 57 K N 0.821 121.231 120.400 0.018 0.000 2.520 57 K HA -0.088 4.232 4.320 0.000 0.000 0.197 57 K C 1.041 177.648 176.600 0.011 0.000 1.043 57 K CA 0.908 57.203 56.287 0.014 0.000 0.944 57 K CB 0.045 32.554 32.500 0.014 0.000 0.770 57 K HN 0.365 nan 8.250 nan 0.000 0.480 58 A N 1.117 123.944 122.820 0.011 0.000 2.631 58 A HA 0.208 4.528 4.320 0.000 0.000 0.294 58 A C 0.855 178.443 177.584 0.008 0.000 1.156 58 A CA -0.581 51.462 52.037 0.009 0.000 0.963 58 A CB -0.117 18.887 19.000 0.008 0.000 1.202 58 A HN 0.418 nan 8.150 nan 0.000 0.523 59 I N -3.550 117.025 120.570 0.008 0.000 3.891 59 I HA 0.238 4.408 4.170 0.000 0.000 0.331 59 I C -0.180 175.940 176.117 0.005 0.000 1.406 59 I CA -0.174 61.129 61.300 0.005 0.000 1.139 59 I CB 0.158 38.161 38.000 0.005 0.000 1.056 59 I HN -0.038 nan 8.210 nan 0.000 0.399 60 Q N 3.302 123.106 119.800 0.006 0.000 3.179 60 Q HA 0.131 4.471 4.340 0.000 0.000 0.328 60 Q C -0.386 175.617 176.000 0.004 0.000 1.336 60 Q CA 0.309 56.115 55.803 0.005 0.000 0.939 60 Q CB -0.146 28.596 28.738 0.006 0.000 1.658 60 Q HN 0.826 nan 8.270 nan 0.000 0.486 61 Q N -2.598 117.204 119.800 0.003 0.000 2.855 61 Q HA 0.475 4.815 4.340 0.000 0.000 0.297 61 Q C 0.514 176.514 176.000 0.000 0.000 0.740 61 Q CA -0.048 55.756 55.803 0.002 0.000 1.027 61 Q CB 0.221 28.960 28.738 0.002 0.000 1.482 61 Q HN 0.213 nan 8.270 nan 0.000 0.373 62 G N -0.734 108.066 108.800 -0.000 0.000 2.194 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 62 G C 0.050 174.948 174.900 -0.003 0.000 0.987 62 G CA -0.061 45.038 45.100 -0.002 0.000 0.635 62 G HN 0.332 nan 8.290 nan 0.000 0.520 63 R N -0.103 120.396 120.500 -0.003 0.000 2.668 63 R HA 0.831 5.171 4.340 0.000 0.000 0.279 63 R C 0.029 176.327 176.300 -0.004 0.000 0.976 63 R CA -0.308 55.788 56.100 -0.005 0.000 0.978 63 R CB 1.567 31.864 30.300 -0.005 0.000 1.133 63 R HN 0.538 nan 8.270 nan 0.000 0.484 64 Q N 0.801 120.597 119.800 -0.008 0.000 2.451 64 Q HA 0.448 4.788 4.340 0.000 0.000 0.281 64 Q C -2.414 173.583 176.000 -0.005 0.000 1.099 64 Q CA -2.220 53.581 55.803 -0.004 0.000 0.806 64 Q CB 2.101 30.837 28.738 -0.003 0.000 1.419 64 Q HN 0.416 nan 8.270 nan 0.000 0.427 65 P HA -0.153 nan 4.420 nan 0.000 0.255 65 P C -0.022 177.279 177.300 0.001 0.000 1.161 65 P CA 0.791 63.903 63.100 0.020 0.000 0.768 65 P CB 0.326 32.046 31.700 0.033 0.000 0.746 66 Q N 2.270 122.054 119.800 -0.028 0.000 2.230 66 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 66 Q C 0.082 175.996 176.000 -0.143 0.000 0.963 66 Q CA 1.423 57.135 55.803 -0.151 0.000 0.866 66 Q CB 0.112 28.666 28.738 -0.306 0.000 0.931 66 Q HN 0.502 nan 8.270 nan 0.000 0.452 67 Y N -1.136 119.165 120.300 0.000 0.000 2.672 67 Y HA 0.219 4.769 4.550 -0.000 0.000 0.252 67 Y C -0.516 175.383 175.900 -0.002 0.000 1.132 67 Y CA -0.772 57.327 58.100 -0.001 0.000 1.228 67 Y CB 0.863 39.322 38.460 -0.000 0.000 1.310 67 Y HN -0.029 nan 8.280 nan 0.000 0.549 68 L N 1.811 123.124 121.223 0.150 0.000 2.400 68 L HA 0.089 4.429 4.340 0.000 0.000 0.262 68 L C 0.006 176.911 176.870 0.057 0.000 1.309 68 L CA 0.778 55.672 54.840 0.091 0.000 1.186 68 L CB -1.017 41.080 42.059 0.064 0.000 1.375 68 L HN 0.095 nan 8.230 nan 0.000 0.433 69 L N 0.000 121.250 121.223 0.046 0.000 0.000 69 L HA 0.000 4.340 4.340 0.000 0.000 0.000 69 L CA 0.000 54.846 54.840 0.009 0.000 0.000 69 L CB 0.000 42.052 42.059 -0.012 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000