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 1xr0_1_A DATA FIRST_RESID 409 DATA SEQUENCE HSQMAVHKLA KSIPLRRQVT VS 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 409 H HA 0.000 4.530 4.556 -0.044 0.000 0.296 409 H C 0.000 175.316 175.328 -0.020 0.000 0.993 409 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 409 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 410 S N 1.116 116.895 115.700 0.132 0.000 3.581 410 S HA -0.363 4.128 4.470 0.034 0.000 0.354 410 S C -0.146 174.466 174.600 0.021 0.000 1.059 410 S CA -0.477 57.756 58.200 0.056 0.000 1.060 410 S CB -0.604 62.625 63.200 0.049 0.000 0.908 410 S HN 0.199 8.585 8.310 0.126 0.000 0.475 411 Q N -1.837 117.930 119.800 -0.054 0.000 1.949 411 Q HA -0.523 3.668 4.340 -0.249 0.000 0.274 411 Q C -0.800 175.155 176.000 -0.076 0.000 2.541 411 Q CA 1.489 57.215 55.803 -0.128 0.000 0.674 411 Q CB -0.798 27.904 28.738 -0.060 0.000 1.303 411 Q HN 0.155 8.373 8.270 -0.066 0.012 0.598 412 M N -3.196 116.404 119.600 0.000 0.000 7.319 412 M HA -0.293 4.204 4.480 0.029 0.000 0.254 412 M C -0.638 175.685 176.300 0.039 0.000 0.480 412 M CA 1.022 56.344 55.300 0.037 0.000 1.311 412 M CB -0.869 31.782 32.600 0.084 0.000 0.421 412 M HN -0.010 8.266 8.290 -0.002 0.013 0.234 413 A N -2.113 120.743 122.820 0.061 0.000 2.042 413 A HA 0.081 4.444 4.320 0.071 0.000 0.204 413 A C -0.260 177.396 177.584 0.119 0.000 1.712 413 A CA 0.446 52.528 52.037 0.074 0.000 0.890 413 A CB 0.903 19.931 19.000 0.047 0.000 1.176 413 A HN -0.023 8.163 8.150 0.059 0.000 0.573 414 V N 1.943 121.913 119.914 0.093 0.000 2.655 414 V HA -0.301 3.876 4.120 0.095 0.000 0.273 414 V C 0.022 176.198 176.094 0.137 0.000 0.957 414 V CA 0.365 62.723 62.300 0.097 0.000 1.167 414 V CB -0.214 31.644 31.823 0.058 0.000 0.923 414 V HN -0.241 7.990 8.190 0.068 0.000 0.462 415 H N 8.363 127.473 119.070 0.065 0.000 2.326 415 H HA -0.050 4.599 4.556 0.155 0.000 0.358 415 H C -0.171 175.182 175.328 0.041 0.000 1.834 415 H CA 0.456 56.555 56.048 0.085 0.000 1.427 415 H CB 1.144 30.947 29.762 0.067 0.000 1.638 415 H HN -0.051 8.378 8.280 0.249 0.000 0.567 416 K N -0.415 119.951 120.400 -0.057 0.000 2.207 416 K HA 0.220 4.526 4.320 -0.023 0.000 0.255 416 K C -1.010 175.626 176.600 0.061 0.000 0.941 416 K CA -0.575 55.688 56.287 -0.040 0.000 0.825 416 K CB 1.294 33.701 32.500 -0.154 0.000 1.119 416 K HN 0.186 8.249 8.250 -0.313 0.000 0.430 417 L N 2.277 123.521 121.223 0.036 0.000 2.445 417 L HA 0.104 4.484 4.340 0.067 0.000 0.207 417 L C -0.046 176.836 176.870 0.021 0.000 1.053 417 L CA 0.111 54.976 54.840 0.043 0.000 0.841 417 L CB -0.291 41.789 42.059 0.034 0.000 1.074 417 L HN 0.436 8.675 8.230 0.014 0.000 0.479 418 A N -2.757 120.066 122.820 0.004 0.000 2.816 418 A HA -0.252 4.062 4.320 -0.009 0.000 0.270 418 A C -0.590 176.996 177.584 0.003 0.000 1.413 418 A CA 0.824 52.859 52.037 -0.003 0.000 0.866 418 A CB -0.933 18.063 19.000 -0.007 0.000 1.032 418 A HN -0.220 7.931 8.150 0.000 0.000 0.642 419 K N -1.975 118.430 120.400 0.007 0.000 2.579 419 K HA 0.174 4.496 4.320 0.004 0.000 0.257 419 K C -1.163 175.442 176.600 0.008 0.000 0.950 419 K CA -0.404 55.887 56.287 0.007 0.000 0.862 419 K CB 1.377 33.883 32.500 0.009 0.000 1.317 419 K HN -0.056 8.158 8.250 0.009 0.041 0.436 420 S N 5.276 120.979 115.700 0.006 0.000 2.572 420 S HA 0.040 4.514 4.470 0.006 0.000 0.262 420 S C -0.749 173.855 174.600 0.007 0.000 1.375 420 S CA 0.344 58.548 58.200 0.006 0.000 0.996 420 S CB 0.399 63.602 63.200 0.004 0.000 0.892 420 S HN 0.221 8.534 8.310 0.004 0.000 0.562 421 I N -6.528 114.046 120.570 0.007 0.000 3.074 421 I HA 0.328 4.503 4.170 0.007 0.000 0.310 421 I C -2.162 173.958 176.117 0.006 0.000 1.153 421 I CA -3.637 57.667 61.300 0.007 0.000 0.993 421 I CB 1.828 39.833 38.000 0.009 0.000 1.237 421 I HN -0.136 8.078 8.210 0.006 0.000 0.443 422 P HA 0.060 4.482 4.420 0.004 0.000 0.252 422 P C -1.015 176.287 177.300 0.004 0.000 1.635 422 P CA -0.088 63.014 63.100 0.004 0.000 1.206 422 P CB -2.165 29.537 31.700 0.003 0.000 1.911 423 L N 0.279 121.504 121.223 0.004 0.000 2.439 423 L HA 0.128 4.470 4.340 0.004 0.000 0.261 423 L C 1.014 177.885 176.870 0.003 0.000 1.153 423 L CA -0.078 54.764 54.840 0.004 0.000 0.808 423 L CB 0.715 42.776 42.059 0.004 0.000 1.126 423 L HN 0.023 8.220 8.230 0.004 0.035 0.460 424 R N 0.765 121.267 120.500 0.003 0.000 2.223 424 R HA 0.070 4.412 4.340 0.002 0.000 0.198 424 R C 0.164 176.465 176.300 0.002 0.000 0.984 424 R CA 0.741 56.842 56.100 0.002 0.000 1.018 424 R CB 0.447 30.749 30.300 0.002 0.000 0.945 424 R HN 0.288 8.560 8.270 0.003 0.000 0.479 425 R N -1.147 119.354 120.500 0.002 0.000 3.055 425 R HA 0.258 4.599 4.340 0.002 0.000 0.231 425 R C -1.515 174.786 176.300 0.002 0.000 1.443 425 R CA -0.538 55.563 56.100 0.002 0.000 1.063 425 R CB 1.504 31.806 30.300 0.002 0.000 1.514 425 R HN -0.389 7.883 8.270 0.003 0.000 0.510 426 Q N -0.863 118.938 119.800 0.002 0.000 4.082 426 Q HA 0.126 4.468 4.340 0.002 0.000 0.180 426 Q C -1.884 174.117 176.000 0.002 0.000 0.863 426 Q CA -0.010 55.794 55.803 0.002 0.000 0.772 426 Q CB 1.094 29.833 28.738 0.002 0.000 1.527 426 Q HN 0.195 8.466 8.270 0.002 0.000 0.441 427 V N 3.675 123.590 119.914 0.002 0.000 2.293 427 V HA 0.347 4.468 4.120 0.001 0.000 0.275 427 V C -0.887 175.208 176.094 0.002 0.000 1.021 427 V CA -0.601 61.700 62.300 0.002 0.000 0.815 427 V CB 0.444 32.268 31.823 0.002 0.000 1.025 427 V HN -0.005 8.187 8.190 0.002 0.000 0.448 428 T N 10.266 124.821 114.554 0.001 0.000 3.176 428 T HA 0.041 4.391 4.350 0.001 0.000 0.301 428 T C -0.547 174.153 174.700 0.001 0.000 1.115 428 T CA 0.174 62.274 62.100 0.001 0.000 1.027 428 T CB -0.419 68.449 68.868 0.000 0.000 1.063 428 T HN 0.324 8.564 8.240 0.001 0.000 0.669 429 V N 5.328 125.243 119.914 0.001 0.000 2.370 429 V HA 0.099 4.219 4.120 0.001 0.000 0.257 429 V C -0.007 176.087 176.094 0.000 0.000 1.064 429 V CA -0.085 62.215 62.300 0.001 0.000 0.975 429 V CB 0.501 32.325 31.823 0.001 0.000 1.067 429 V HN 0.024 8.215 8.190 0.001 0.000 0.485 430 S N 0.000 115.700 115.700 -0.000 0.000 2.498 430 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 430 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 430 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 430 S HN 0.000 8.310 8.310 -0.000 0.000 0.517