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 3cc2_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.060 176.117 -0.096 0.000 1.063 12 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 12 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 13 P HA 0.132 nan 4.420 nan 0.000 0.265 13 P C 0.834 178.010 177.300 -0.206 0.000 1.193 13 P CA 0.190 63.219 63.100 -0.119 0.000 0.765 13 P CB 0.877 32.484 31.700 -0.155 0.000 0.823 14 E N 1.971 122.148 120.200 -0.039 0.000 2.110 14 E HA -0.163 4.187 4.350 0.000 0.000 0.193 14 E C 1.660 178.254 176.600 -0.011 0.000 0.988 14 E CA 1.018 57.408 56.400 -0.018 0.000 0.804 14 E CB -0.275 29.456 29.700 0.052 0.000 0.745 14 E HN 0.713 nan 8.360 nan 0.000 0.458 15 W N 1.851 123.151 121.300 -0.000 0.000 2.392 15 W HA -0.121 4.539 4.660 -0.000 0.000 0.279 15 W C 1.187 177.706 176.519 -0.000 0.000 1.225 15 W CA 0.621 57.966 57.345 -0.000 0.000 1.233 15 W CB -0.492 28.968 29.460 -0.000 0.000 1.122 15 W HN -0.070 nan 8.180 nan 0.000 0.561 16 K N 0.767 120.628 120.400 -0.898 0.000 2.103 16 K HA -0.125 4.195 4.320 0.000 0.000 0.204 16 K C 2.354 178.751 176.600 -0.338 0.000 1.052 16 K CA 1.702 57.489 56.287 -0.834 0.000 0.945 16 K CB -0.265 31.654 32.500 -0.967 0.000 0.722 16 K HN 0.243 nan 8.250 nan 0.000 0.443 17 Q N 0.693 120.347 119.800 -0.242 0.000 2.079 17 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 17 Q C 1.824 177.785 176.000 -0.064 0.000 0.974 17 Q CA 1.221 56.949 55.803 -0.126 0.000 0.840 17 Q CB 0.057 28.738 28.738 -0.094 0.000 0.898 17 Q HN 0.354 nan 8.270 nan 0.000 0.430 18 E N 0.597 120.779 120.200 -0.029 0.000 2.150 18 E HA -0.213 4.137 4.350 0.000 0.000 0.193 18 E C 1.807 178.425 176.600 0.029 0.000 0.985 18 E CA 0.951 57.362 56.400 0.019 0.000 0.814 18 E CB 0.102 29.838 29.700 0.062 0.000 0.752 18 E HN 0.236 nan 8.360 nan 0.000 0.466 19 E N 0.657 120.876 120.200 0.033 0.000 2.072 19 E HA -0.118 4.232 4.350 0.000 0.000 0.190 19 E C 1.965 178.571 176.600 0.010 0.000 0.982 19 E CA 0.681 57.112 56.400 0.051 0.000 0.803 19 E CB 0.026 29.784 29.700 0.097 0.000 0.755 19 E HN -0.011 nan 8.360 nan 0.000 0.453 20 V N 1.589 121.486 119.914 -0.028 0.000 2.407 20 V HA -0.246 3.874 4.120 0.000 0.000 0.248 20 V C 1.657 177.742 176.094 -0.015 0.000 1.055 20 V CA 2.128 64.410 62.300 -0.031 0.000 1.049 20 V CB -0.520 31.270 31.823 -0.055 0.000 0.662 20 V HN 0.325 nan 8.190 nan 0.000 0.455 21 D N 0.387 120.780 120.400 -0.011 0.000 2.103 21 D HA -0.074 4.566 4.640 0.000 0.000 0.199 21 D C 2.271 178.573 176.300 0.005 0.000 0.978 21 D CA 1.580 55.577 54.000 -0.004 0.000 0.829 21 D CB -0.233 40.566 40.800 -0.002 0.000 0.981 21 D HN 0.437 nan 8.370 nan 0.000 0.464 22 A N 0.920 123.747 122.820 0.013 0.000 1.933 22 A HA -0.132 4.188 4.320 0.000 0.000 0.218 22 A C 2.355 179.949 177.584 0.015 0.000 1.175 22 A CA 0.875 52.923 52.037 0.018 0.000 0.628 22 A CB -0.646 18.372 19.000 0.030 0.000 0.814 22 A HN 0.186 nan 8.150 nan 0.000 0.444 23 I N -0.629 119.949 120.570 0.014 0.000 2.233 23 I HA -0.170 4.000 4.170 0.000 0.000 0.243 23 I C 2.243 178.364 176.117 0.006 0.000 1.093 23 I CA 0.937 62.244 61.300 0.011 0.000 1.380 23 I CB -0.351 37.655 38.000 0.010 0.000 1.067 23 I HN 0.124 nan 8.210 nan 0.000 0.413 24 V N 0.861 120.777 119.914 0.002 0.000 2.490 24 V HA -0.285 3.835 4.120 0.000 0.000 0.250 24 V C 2.446 178.541 176.094 0.002 0.000 1.061 24 V CA 1.937 64.237 62.300 -0.000 0.000 1.064 24 V CB -0.667 31.153 31.823 -0.004 0.000 0.670 24 V HN 0.481 nan 8.190 nan 0.000 0.461 25 E N -0.248 119.954 120.200 0.004 0.000 2.072 25 E HA -0.193 4.157 4.350 0.000 0.000 0.191 25 E C 2.260 178.863 176.600 0.005 0.000 0.985 25 E CA 1.277 57.680 56.400 0.005 0.000 0.801 25 E CB -0.092 29.612 29.700 0.007 0.000 0.750 25 E HN 0.522 nan 8.360 nan 0.000 0.452 26 M N 0.137 119.741 119.600 0.007 0.000 2.419 26 M HA -0.033 4.447 4.480 0.000 0.000 0.264 26 M C 2.021 178.324 176.300 0.005 0.000 1.082 26 M CA 0.783 56.087 55.300 0.007 0.000 1.119 26 M CB 0.111 32.717 32.600 0.009 0.000 1.398 26 M HN 0.204 nan 8.290 nan 0.000 0.453 27 I N -0.435 120.138 120.570 0.005 0.000 2.500 27 I HA -0.206 3.964 4.170 0.000 0.000 0.252 27 I C 2.200 178.318 176.117 0.002 0.000 1.142 27 I CA 1.049 62.351 61.300 0.003 0.000 1.451 27 I CB -0.259 37.743 38.000 0.002 0.000 1.093 27 I HN 0.325 nan 8.210 nan 0.000 0.430 28 E N 0.740 120.941 120.200 0.002 0.000 2.107 28 E HA -0.107 4.243 4.350 0.000 0.000 0.191 28 E C 1.113 177.714 176.600 0.002 0.000 0.982 28 E CA 0.844 57.245 56.400 0.001 0.000 0.809 28 E CB 0.280 29.981 29.700 0.001 0.000 0.756 28 E HN 0.499 nan 8.360 nan 0.000 0.459 64 N N 0.016 118.732 118.700 0.027 0.000 2.205 64 N HA -0.189 4.551 4.740 0.000 0.000 0.186 64 N C 1.331 176.847 175.510 0.009 0.000 1.015 64 N CA 1.956 55.016 53.050 0.016 0.000 0.862 64 N CB 0.057 38.553 38.487 0.014 0.000 0.986 64 N HN 0.626 nan 8.380 nan 0.000 0.429 65 T N -0.457 114.101 114.554 0.007 0.000 2.904 65 T HA 0.019 4.369 4.350 0.000 0.000 0.267 65 T C 1.868 176.558 174.700 -0.016 0.000 1.059 65 T CA 0.558 62.654 62.100 -0.006 0.000 1.137 65 T CB -0.307 68.556 68.868 -0.010 0.000 0.879 65 T HN 0.138 nan 8.240 nan 0.000 0.467 66 L N -0.043 121.173 121.223 -0.011 0.000 2.341 66 L HA 0.233 4.573 4.340 0.000 0.000 0.214 66 L C 2.492 179.357 176.870 -0.008 0.000 1.115 66 L CA 0.445 55.272 54.840 -0.021 0.000 0.820 66 L CB -0.464 41.587 42.059 -0.013 0.000 0.944 66 L HN 0.258 nan 8.230 nan 0.000 0.452 67 L N -0.615 120.609 121.223 0.001 0.000 2.084 67 L HA -0.093 4.247 4.340 0.000 0.000 0.202 67 L C 2.416 179.284 176.870 -0.003 0.000 1.074 67 L CA 1.033 55.874 54.840 0.003 0.000 0.757 67 L CB -0.469 41.595 42.059 0.008 0.000 0.918 67 L HN 0.204 nan 8.230 nan 0.000 0.444 68 E N 0.189 120.386 120.200 -0.004 0.000 2.097 68 E HA -0.295 4.055 4.350 0.000 0.000 0.196 68 E C 2.224 178.818 176.600 -0.011 0.000 1.000 68 E CA 1.359 57.756 56.400 -0.006 0.000 0.804 68 E CB -0.046 29.650 29.700 -0.006 0.000 0.740 68 E HN 0.185 nan 8.360 nan 0.000 0.454 69 R N 0.981 121.472 120.500 -0.016 0.000 2.080 69 R HA -0.111 4.229 4.340 0.000 0.000 0.236 69 R C 1.815 178.103 176.300 -0.019 0.000 1.137 69 R CA 1.733 57.819 56.100 -0.023 0.000 0.943 69 R CB -0.610 29.669 30.300 -0.035 0.000 0.846 69 R HN 0.129 nan 8.270 nan 0.000 0.431 70 A N -0.348 122.462 122.820 -0.016 0.000 2.258 70 A HA 0.085 4.405 4.320 0.000 0.000 0.206 70 A C 1.449 179.029 177.584 -0.008 0.000 1.222 70 A CA 0.618 52.648 52.037 -0.012 0.000 0.822 70 A CB -0.363 18.632 19.000 -0.008 0.000 0.804 70 A HN 0.387 nan 8.150 nan 0.000 0.483 71 L N -2.136 119.082 121.223 -0.008 0.000 2.840 71 L HA 0.155 4.495 4.340 0.000 0.000 0.249 71 L C 0.769 177.635 176.870 -0.007 0.000 1.119 71 L CA 0.131 54.967 54.840 -0.006 0.000 0.930 71 L CB 0.251 42.307 42.059 -0.004 0.000 1.295 71 L HN 0.175 nan 8.230 nan 0.000 0.534 72 D N 0.302 120.697 120.400 -0.009 0.000 2.339 72 D HA 0.039 4.679 4.640 0.000 0.000 0.217 72 D C 0.022 176.315 176.300 -0.010 0.000 1.050 72 D CA 0.416 54.410 54.000 -0.010 0.000 0.856 72 D CB 0.614 41.407 40.800 -0.011 0.000 0.922 72 D HN 0.402 nan 8.370 nan 0.000 0.518 73 D N 0.000 120.394 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000