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 2ojo_1_A DATA FIRST_RESID 1 DATA SEQUENCE FFHHIFRAIV HVAKTIHRLV TG 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 1 F HA 0.000 4.369 4.527 -0.264 0.000 0.279 1 F C 0.000 175.757 175.800 -0.072 0.000 0.967 1 F CA 0.000 57.884 58.000 -0.193 0.000 1.383 1 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 2 F N 0.343 120.246 119.950 -0.078 0.000 2.225 2 F HA -0.343 4.055 4.527 -0.216 0.000 0.302 2 F C 1.750 177.545 175.800 -0.009 0.000 1.068 2 F CA 3.590 61.531 58.000 -0.099 0.000 1.327 2 F CB -0.537 38.482 39.000 0.032 0.000 1.043 2 F HN -0.078 8.492 8.300 0.451 0.000 0.506 3 H N -1.781 117.295 119.070 0.010 0.000 2.326 3 H HA -0.272 4.315 4.556 0.051 0.000 0.301 3 H C 2.476 177.853 175.328 0.082 0.000 1.081 3 H CA 3.408 59.460 56.048 0.007 0.000 1.334 3 H CB -0.032 29.679 29.762 -0.084 0.000 1.385 3 H HN 0.248 8.582 8.280 0.162 0.043 0.504 4 H N -0.441 118.665 119.070 0.060 0.000 2.252 4 H HA -0.404 4.124 4.556 -0.047 0.000 0.292 4 H C 2.433 177.698 175.328 -0.105 0.000 1.082 4 H CA 2.509 58.522 56.048 -0.059 0.000 1.229 4 H CB -0.057 29.648 29.762 -0.094 0.000 1.353 4 H HN -0.529 7.588 8.280 -0.271 0.000 0.488 5 I N -1.545 118.986 120.570 -0.064 0.000 2.113 5 I HA -0.631 3.453 4.170 -0.143 0.000 0.242 5 I C 1.293 177.407 176.117 -0.006 0.000 1.057 5 I CA 4.197 65.425 61.300 -0.121 0.000 1.314 5 I CB -0.384 37.453 38.000 -0.272 0.000 1.022 5 I HN -0.684 7.404 8.210 -0.203 0.000 0.408 6 F N -1.399 118.516 119.950 -0.059 0.000 2.236 6 F HA -0.440 4.080 4.527 -0.011 0.000 0.302 6 F C 1.310 177.081 175.800 -0.050 0.000 1.073 6 F CA 3.836 61.816 58.000 -0.032 0.000 1.336 6 F CB 0.072 39.061 39.000 -0.019 0.000 1.040 6 F HN -0.724 7.719 8.300 0.239 0.000 0.507 7 R N -1.691 118.902 120.500 0.155 0.000 2.052 7 R HA -0.345 4.099 4.340 0.173 0.000 0.226 7 R C 2.135 178.398 176.300 -0.062 0.000 1.145 7 R CA 2.923 59.057 56.100 0.057 0.000 0.952 7 R CB -0.405 29.873 30.300 -0.036 0.000 0.847 7 R HN 0.224 8.416 8.270 0.144 0.165 0.431 8 A N 0.694 123.437 122.820 -0.128 0.000 1.883 8 A HA -0.252 3.949 4.320 -0.198 0.000 0.217 8 A C 1.998 179.565 177.584 -0.029 0.000 1.186 8 A CA 3.013 54.978 52.037 -0.120 0.000 0.624 8 A CB -0.622 18.311 19.000 -0.112 0.000 0.822 8 A HN -0.058 8.034 8.150 -0.098 0.000 0.444 9 I N -1.528 118.995 120.570 -0.079 0.000 2.039 9 I HA -0.606 3.511 4.170 -0.088 0.000 0.233 9 I C 2.081 178.143 176.117 -0.092 0.000 1.040 9 I CA 4.061 65.294 61.300 -0.112 0.000 1.308 9 I CB -0.217 37.659 38.000 -0.208 0.000 1.035 9 I HN 0.224 8.377 8.210 -0.095 0.000 0.392 10 V N -0.292 119.537 119.914 -0.142 0.000 2.370 10 V HA -0.692 3.341 4.120 -0.145 0.000 0.252 10 V C 1.456 177.551 176.094 0.001 0.000 1.068 10 V CA 3.915 66.157 62.300 -0.098 0.000 1.061 10 V CB -0.207 31.563 31.823 -0.088 0.000 0.656 10 V HN -0.716 7.330 8.190 -0.241 0.000 0.455 11 H N 0.053 119.078 119.070 -0.076 0.000 2.352 11 H HA -0.349 4.188 4.556 -0.033 0.000 0.299 11 H C 2.627 177.927 175.328 -0.045 0.000 1.097 11 H CA 4.388 60.409 56.048 -0.045 0.000 1.311 11 H CB 0.334 30.074 29.762 -0.037 0.000 1.377 11 H HN -0.363 7.966 8.280 0.240 0.095 0.504 12 V N -0.262 119.691 119.914 0.065 0.000 2.214 12 V HA -0.625 3.510 4.120 0.024 0.000 0.244 12 V C 1.347 177.429 176.094 -0.020 0.000 1.045 12 V CA 4.458 66.765 62.300 0.012 0.000 0.993 12 V CB -0.466 31.350 31.823 -0.012 0.000 0.633 12 V HN 0.109 8.248 8.190 0.073 0.095 0.449 13 A N -1.218 121.569 122.820 -0.054 0.000 1.884 13 A HA -0.515 3.757 4.320 -0.081 0.000 0.219 13 A C 1.648 179.185 177.584 -0.077 0.000 1.197 13 A CA 3.518 55.499 52.037 -0.094 0.000 0.637 13 A CB -1.086 17.825 19.000 -0.147 0.000 0.827 13 A HN -0.380 7.733 8.150 -0.061 0.000 0.450 14 K N -1.645 118.708 120.400 -0.080 0.000 1.988 14 K HA -0.350 3.941 4.320 -0.048 0.000 0.221 14 K C 2.634 179.220 176.600 -0.023 0.000 1.053 14 K CA 2.799 59.047 56.287 -0.065 0.000 0.959 14 K CB -0.523 31.899 32.500 -0.130 0.000 0.728 14 K HN 0.047 8.246 8.250 -0.085 0.000 0.447 15 T N 2.534 117.059 114.554 -0.048 0.000 2.635 15 T HA -0.472 3.860 4.350 -0.030 0.000 0.267 15 T C 2.257 176.969 174.700 0.020 0.000 1.040 15 T CA 4.494 66.582 62.100 -0.020 0.000 1.156 15 T CB -0.188 68.671 68.868 -0.016 0.000 0.863 15 T HN -0.104 7.988 8.240 -0.077 0.103 0.430 16 I N 2.348 122.936 120.570 0.030 0.000 2.068 16 I HA -0.586 3.608 4.170 0.040 0.000 0.238 16 I C 1.893 178.079 176.117 0.116 0.000 1.046 16 I CA 3.421 64.756 61.300 0.059 0.000 1.306 16 I CB -1.200 36.832 38.000 0.053 0.000 1.023 16 I HN 0.694 8.806 8.210 0.013 0.106 0.399 17 H N -1.910 117.143 119.070 -0.029 0.000 2.492 17 H HA -0.249 4.293 4.556 -0.022 0.000 0.296 17 H C 2.726 178.038 175.328 -0.027 0.000 1.095 17 H CA 3.395 59.427 56.048 -0.026 0.000 1.281 17 H CB -0.265 29.480 29.762 -0.029 0.000 1.374 17 H HN 0.271 8.563 8.280 0.196 0.106 0.545 18 R N -0.546 119.995 120.500 0.070 0.000 2.057 18 R HA -0.218 4.123 4.340 0.002 0.000 0.224 18 R C 2.036 178.332 176.300 -0.006 0.000 1.136 18 R CA 3.157 59.264 56.100 0.012 0.000 0.968 18 R CB 0.022 30.323 30.300 0.001 0.000 0.863 18 R HN 0.127 8.316 8.270 0.082 0.130 0.433 19 L N -0.768 120.456 121.223 0.002 0.000 2.156 19 L HA -0.265 4.069 4.340 -0.009 0.000 0.208 19 L C 2.612 179.474 176.870 -0.014 0.000 1.095 19 L CA 2.932 57.769 54.840 -0.005 0.000 0.770 19 L CB 0.301 42.361 42.059 0.003 0.000 0.914 19 L HN 0.517 8.629 8.230 0.014 0.126 0.439 20 V N -1.734 118.171 119.914 -0.016 0.000 2.591 20 V HA -0.367 3.737 4.120 -0.027 0.000 0.249 20 V C 1.313 177.361 176.094 -0.078 0.000 1.053 20 V CA 3.655 65.932 62.300 -0.039 0.000 1.068 20 V CB 0.265 32.070 31.823 -0.030 0.000 0.689 20 V HN 0.750 8.802 8.190 0.003 0.140 0.462 21 T N -1.775 112.720 114.554 -0.098 0.000 3.014 21 T HA -0.123 4.150 4.350 -0.127 0.000 0.263 21 T C -0.265 174.398 174.700 -0.061 0.000 1.078 21 T CA 1.680 63.716 62.100 -0.107 0.000 1.135 21 T CB 0.632 69.427 68.868 -0.121 0.000 0.895 21 T HN -0.499 7.500 8.240 -0.081 0.192 0.480 22 G N 0.000 108.774 108.800 -0.043 0.000 5.446 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 22 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 22 G HN 0.000 8.266 8.290 -0.040 0.000 0.925