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 3ccr_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 0.000 176.071 176.117 -0.077 0.000 1.063 12 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 12 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 13 P HA 0.086 nan 4.420 nan 0.000 0.266 13 P C 0.854 178.046 177.300 -0.180 0.000 1.193 13 P CA 0.200 63.239 63.100 -0.102 0.000 0.770 13 P CB 1.029 32.630 31.700 -0.165 0.000 0.836 14 E N 1.402 121.580 120.200 -0.037 0.000 2.046 14 E HA -0.115 4.235 4.350 0.000 0.000 0.190 14 E C 1.731 178.316 176.600 -0.025 0.000 0.982 14 E CA 0.868 57.258 56.400 -0.017 0.000 0.800 14 E CB -0.270 29.466 29.700 0.060 0.000 0.756 14 E HN 0.709 nan 8.360 nan 0.000 0.449 15 W N 1.921 123.221 121.300 -0.000 0.000 2.387 15 W HA -0.123 4.537 4.660 -0.000 0.000 0.272 15 W C 1.139 177.658 176.519 -0.000 0.000 1.224 15 W CA 0.577 57.922 57.345 -0.000 0.000 1.210 15 W CB -0.516 28.944 29.460 -0.000 0.000 1.125 15 W HN -0.063 nan 8.180 nan 0.000 0.572 16 K N 0.726 120.567 120.400 -0.931 0.000 2.103 16 K HA -0.115 4.205 4.320 0.000 0.000 0.204 16 K C 2.362 178.749 176.600 -0.355 0.000 1.052 16 K CA 1.619 57.389 56.287 -0.862 0.000 0.945 16 K CB -0.223 31.709 32.500 -0.947 0.000 0.722 16 K HN 0.236 nan 8.250 nan 0.000 0.443 17 Q N 0.712 120.364 119.800 -0.247 0.000 2.049 17 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 17 Q C 1.699 177.657 176.000 -0.069 0.000 0.971 17 Q CA 1.181 56.907 55.803 -0.129 0.000 0.833 17 Q CB 0.067 28.749 28.738 -0.093 0.000 0.896 17 Q HN 0.335 nan 8.270 nan 0.000 0.434 18 E N 0.430 120.608 120.200 -0.035 0.000 2.338 18 E HA -0.199 4.151 4.350 0.000 0.000 0.197 18 E C 1.662 178.279 176.600 0.029 0.000 1.007 18 E CA 0.781 57.190 56.400 0.015 0.000 0.849 18 E CB 0.162 29.895 29.700 0.055 0.000 0.774 18 E HN 0.235 nan 8.360 nan 0.000 0.506 19 E N 0.516 120.726 120.200 0.017 0.000 2.060 19 E HA -0.095 4.255 4.350 0.000 0.000 0.189 19 E C 1.967 178.569 176.600 0.003 0.000 0.974 19 E CA 0.690 57.114 56.400 0.040 0.000 0.808 19 E CB -0.099 29.640 29.700 0.066 0.000 0.768 19 E HN -0.016 nan 8.360 nan 0.000 0.453 20 V N 1.985 121.877 119.914 -0.036 0.000 2.282 20 V HA -0.302 3.818 4.120 0.000 0.000 0.249 20 V C 1.815 177.899 176.094 -0.017 0.000 1.057 20 V CA 2.293 64.573 62.300 -0.034 0.000 1.032 20 V CB -0.689 31.101 31.823 -0.055 0.000 0.645 20 V HN 0.338 nan 8.190 nan 0.000 0.447 21 D N 0.311 120.703 120.400 -0.014 0.000 2.123 21 D HA -0.151 4.489 4.640 0.000 0.000 0.196 21 D C 2.207 178.509 176.300 0.003 0.000 0.992 21 D CA 1.746 55.742 54.000 -0.005 0.000 0.833 21 D CB -0.256 40.542 40.800 -0.003 0.000 0.954 21 D HN 0.488 nan 8.370 nan 0.000 0.455 22 A N 0.597 123.424 122.820 0.011 0.000 1.969 22 A HA -0.080 4.240 4.320 0.000 0.000 0.218 22 A C 2.361 179.953 177.584 0.014 0.000 1.169 22 A CA 0.629 52.676 52.037 0.017 0.000 0.635 22 A CB -0.510 18.507 19.000 0.029 0.000 0.810 22 A HN 0.182 nan 8.150 nan 0.000 0.445 23 I N -0.407 120.170 120.570 0.012 0.000 2.286 23 I HA -0.166 4.004 4.170 0.000 0.000 0.245 23 I C 2.190 178.309 176.117 0.004 0.000 1.104 23 I CA 0.910 62.215 61.300 0.009 0.000 1.397 23 I CB -0.307 37.697 38.000 0.007 0.000 1.072 23 I HN 0.123 nan 8.210 nan 0.000 0.417 24 V N 0.745 120.659 119.914 0.000 0.000 2.515 24 V HA -0.266 3.854 4.120 0.000 0.000 0.250 24 V C 2.426 178.521 176.094 0.001 0.000 1.058 24 V CA 1.841 64.139 62.300 -0.002 0.000 1.064 24 V CB -0.672 31.148 31.823 -0.005 0.000 0.675 24 V HN 0.457 nan 8.190 nan 0.000 0.461 25 E N 0.009 120.211 120.200 0.003 0.000 2.110 25 E HA -0.143 4.207 4.350 0.000 0.000 0.193 25 E C 1.650 178.253 176.600 0.005 0.000 0.988 25 E CA 1.029 57.432 56.400 0.004 0.000 0.804 25 E CB -0.041 29.663 29.700 0.007 0.000 0.745 25 E HN 0.512 nan 8.360 nan 0.000 0.458 26 M N 0.527 120.131 119.600 0.006 0.000 3.057 26 M HA 0.207 4.687 4.480 0.000 0.000 0.246 26 M C 0.464 176.767 176.300 0.005 0.000 1.289 26 M CA 0.147 55.451 55.300 0.006 0.000 1.161 26 M CB 0.526 33.131 32.600 0.009 0.000 1.302 26 M HN 0.183 nan 8.290 nan 0.000 0.483 27 I N -1.752 118.820 120.570 0.003 0.000 4.738 27 I HA -0.007 4.163 4.170 0.000 0.000 0.315 27 I C 1.511 177.628 176.117 0.001 0.000 1.214 27 I CA 0.235 61.536 61.300 0.002 0.000 1.337 27 I CB 0.593 38.594 38.000 0.001 0.000 1.433 27 I HN 0.244 nan 8.210 nan 0.000 0.472 28 E N 1.376 121.577 120.200 0.001 0.000 2.347 28 E HA -0.032 4.318 4.350 0.000 0.000 0.196 28 E C 0.682 177.283 176.600 0.001 0.000 1.008 28 E CA 0.643 57.043 56.400 0.001 0.000 0.852 28 E CB 0.231 29.931 29.700 0.001 0.000 0.783 28 E HN 0.459 nan 8.360 nan 0.000 0.505 64 N N -0.014 118.697 118.700 0.019 0.000 2.364 64 N HA -0.169 4.571 4.740 0.000 0.000 0.183 64 N C 1.235 176.746 175.510 0.003 0.000 1.022 64 N CA 1.859 54.915 53.050 0.010 0.000 0.883 64 N CB 0.184 38.677 38.487 0.010 0.000 0.965 64 N HN 0.599 nan 8.380 nan 0.000 0.438 65 T N -0.464 114.091 114.554 0.001 0.000 2.894 65 T HA 0.056 4.406 4.350 0.000 0.000 0.258 65 T C 1.985 176.672 174.700 -0.022 0.000 1.043 65 T CA 0.332 62.425 62.100 -0.011 0.000 1.141 65 T CB -0.440 68.419 68.868 -0.016 0.000 0.873 65 T HN 0.085 nan 8.240 nan 0.000 0.449 66 L N 0.481 121.690 121.223 -0.022 0.000 2.275 66 L HA 0.120 4.460 4.340 0.000 0.000 0.215 66 L C 2.574 179.433 176.870 -0.019 0.000 1.119 66 L CA 0.705 55.525 54.840 -0.034 0.000 0.790 66 L CB -0.645 41.395 42.059 -0.031 0.000 0.919 66 L HN 0.268 nan 8.230 nan 0.000 0.443 67 L N -0.669 120.550 121.223 -0.007 0.000 2.068 67 L HA -0.127 4.213 4.340 0.000 0.000 0.204 67 L C 2.441 179.307 176.870 -0.007 0.000 1.076 67 L CA 1.123 55.961 54.840 -0.003 0.000 0.753 67 L CB -0.520 41.541 42.059 0.003 0.000 0.910 67 L HN 0.235 nan 8.230 nan 0.000 0.439 68 E N 0.179 120.374 120.200 -0.009 0.000 2.085 68 E HA -0.273 4.077 4.350 0.000 0.000 0.194 68 E C 2.264 178.855 176.600 -0.015 0.000 0.994 68 E CA 1.168 57.562 56.400 -0.010 0.000 0.801 68 E CB -0.034 29.659 29.700 -0.010 0.000 0.743 68 E HN 0.214 nan 8.360 nan 0.000 0.453 69 R N 0.759 121.246 120.500 -0.021 0.000 2.083 69 R HA -0.129 4.211 4.340 0.000 0.000 0.237 69 R C 2.097 178.384 176.300 -0.023 0.000 1.137 69 R CA 1.618 57.702 56.100 -0.027 0.000 0.951 69 R CB -0.471 29.805 30.300 -0.040 0.000 0.851 69 R HN 0.161 nan 8.270 nan 0.000 0.434 70 A N -0.211 122.597 122.820 -0.020 0.000 2.015 70 A HA -0.054 4.266 4.320 0.000 0.000 0.219 70 A C 2.072 179.650 177.584 -0.010 0.000 1.163 70 A CA 1.130 53.159 52.037 -0.014 0.000 0.646 70 A CB -0.373 18.621 19.000 -0.010 0.000 0.806 70 A HN 0.331 nan 8.150 nan 0.000 0.448 71 L N -1.249 119.969 121.223 -0.009 0.000 2.168 71 L HA -0.042 4.298 4.340 0.000 0.000 0.203 71 L C 1.719 178.584 176.870 -0.008 0.000 1.078 71 L CA 0.815 55.651 54.840 -0.007 0.000 0.780 71 L CB -0.494 41.562 42.059 -0.005 0.000 0.939 71 L HN 0.250 nan 8.230 nan 0.000 0.451 72 D N 0.664 121.058 120.400 -0.010 0.000 2.393 72 D HA -0.111 4.529 4.640 0.000 0.000 0.220 72 D C -0.159 176.135 176.300 -0.010 0.000 0.974 72 D CA 0.951 54.944 54.000 -0.011 0.000 0.931 72 D CB -0.092 40.700 40.800 -0.013 0.000 0.889 72 D HN 0.576 nan 8.370 nan 0.000 0.512 73 D N 0.000 120.394 120.400 -0.010 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 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000