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 2jpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLSLIPHAIN AVSTLVHHF 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 4.527 4.527 0.000 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 L N 4.735 126.033 121.223 0.126 0.000 2.454 2 L HA 0.117 4.472 4.340 0.024 0.000 0.284 2 L C -0.706 176.246 176.870 0.137 0.000 1.139 2 L CA 0.541 55.428 54.840 0.079 0.000 0.911 2 L CB -0.084 42.002 42.059 0.045 0.000 1.262 2 L HN 0.268 8.574 8.230 0.127 0.000 0.453 3 S N 3.543 119.346 115.700 0.173 0.000 2.946 3 S HA -0.045 4.491 4.470 0.111 0.000 0.194 3 S C -0.911 173.791 174.600 0.169 0.000 0.773 3 S CA 0.340 58.637 58.200 0.162 0.000 1.082 3 S CB 0.641 63.941 63.200 0.165 0.000 1.393 3 S HN 0.403 8.807 8.310 0.157 0.000 0.551 4 L N -0.230 121.081 121.223 0.146 0.000 2.749 4 L HA 0.062 4.488 4.340 0.143 0.000 0.242 4 L C -0.034 176.901 176.870 0.108 0.000 1.103 4 L CA 1.660 56.579 54.840 0.132 0.000 0.906 4 L CB 0.579 42.706 42.059 0.113 0.000 1.228 4 L HN -0.230 8.066 8.230 0.110 0.000 0.517 5 I N -0.536 120.080 120.570 0.076 0.000 2.353 5 I HA -0.185 4.017 4.170 0.054 0.000 0.248 5 I C -1.385 174.772 176.117 0.067 0.000 1.119 5 I CA 4.968 66.303 61.300 0.058 0.000 1.417 5 I CB -2.537 35.482 38.000 0.032 0.000 1.078 5 I HN 0.037 8.287 8.210 0.068 0.000 0.421 6 P HA -0.228 4.215 4.420 0.039 0.000 0.218 6 P C 1.342 178.686 177.300 0.073 0.000 1.148 6 P CA 3.022 66.161 63.100 0.064 0.000 0.822 6 P CB -0.706 31.036 31.700 0.070 0.000 0.784 7 H N -2.162 116.922 119.070 0.024 0.000 2.372 7 H HA -0.141 4.425 4.556 0.016 0.000 0.301 7 H C 1.020 176.358 175.328 0.018 0.000 1.065 7 H CA 3.072 59.132 56.048 0.021 0.000 1.364 7 H CB 0.454 30.232 29.762 0.027 0.000 1.406 7 H HN -0.708 7.668 8.280 0.210 0.030 0.521 8 A N 0.035 122.913 122.820 0.096 0.000 1.865 8 A HA -0.314 4.045 4.320 0.065 0.000 0.217 8 A C 2.061 179.631 177.584 -0.023 0.000 1.191 8 A CA 3.194 55.257 52.037 0.044 0.000 0.623 8 A CB -0.720 18.314 19.000 0.058 0.000 0.826 8 A HN -0.664 7.498 8.150 0.150 0.079 0.444 9 I N -2.493 118.067 120.570 -0.016 0.000 2.208 9 I HA -0.669 3.493 4.170 -0.013 0.000 0.245 9 I C 2.041 178.128 176.117 -0.051 0.000 1.097 9 I CA 3.948 65.235 61.300 -0.022 0.000 1.363 9 I CB -0.539 37.456 38.000 -0.009 0.000 1.051 9 I HN -0.187 8.027 8.210 0.007 0.000 0.413 10 N N -0.387 118.254 118.700 -0.098 0.000 2.043 10 N HA -0.391 4.299 4.740 -0.083 0.000 0.193 10 N C 1.855 177.283 175.510 -0.136 0.000 1.037 10 N CA 3.295 56.267 53.050 -0.131 0.000 0.851 10 N CB 0.193 38.557 38.487 -0.204 0.000 1.027 10 N HN -0.764 7.550 8.380 -0.101 0.005 0.422 11 A N 0.002 122.703 122.820 -0.197 0.000 1.903 11 A HA -0.319 3.925 4.320 -0.126 0.000 0.219 11 A C 2.475 180.035 177.584 -0.040 0.000 1.191 11 A CA 2.841 54.804 52.037 -0.123 0.000 0.638 11 A CB -0.629 18.313 19.000 -0.097 0.000 0.823 11 A HN -0.307 7.671 8.150 -0.286 0.000 0.451 12 V N -2.096 117.801 119.914 -0.029 0.000 2.261 12 V HA -0.515 3.610 4.120 0.007 0.000 0.246 12 V C 2.541 178.648 176.094 0.021 0.000 1.047 12 V CA 3.799 66.099 62.300 0.000 0.000 1.015 12 V CB -0.673 31.148 31.823 -0.002 0.000 0.642 12 V HN -0.297 7.864 8.190 -0.044 0.003 0.446 13 S N -1.448 114.257 115.700 0.009 0.000 2.461 13 S HA -0.335 4.161 4.470 0.043 0.000 0.246 13 S C 1.430 176.071 174.600 0.068 0.000 1.007 13 S CA 3.296 61.514 58.200 0.031 0.000 0.976 13 S CB -0.707 62.496 63.200 0.005 0.000 0.763 13 S HN 0.002 8.305 8.310 -0.012 0.000 0.508 14 T N 4.198 118.785 114.554 0.056 0.000 2.896 14 T HA -0.148 4.268 4.350 0.110 0.000 0.263 14 T C 0.873 175.695 174.700 0.205 0.000 1.050 14 T CA 3.057 65.220 62.100 0.105 0.000 1.140 14 T CB 0.062 68.958 68.868 0.047 0.000 0.877 14 T HN -0.547 7.498 8.240 0.022 0.208 0.457 15 L N 1.440 122.759 121.223 0.160 0.000 2.042 15 L HA -0.397 4.129 4.340 0.310 0.000 0.210 15 L C 1.791 178.805 176.870 0.241 0.000 1.076 15 L CA 3.429 58.392 54.840 0.206 0.000 0.749 15 L CB -0.255 41.851 42.059 0.078 0.000 0.893 15 L HN 0.143 8.321 8.230 0.100 0.112 0.432 16 V N -4.142 115.872 119.914 0.166 0.000 2.970 16 V HA -0.441 3.756 4.120 0.129 0.000 0.260 16 V C 0.814 177.001 176.094 0.155 0.000 1.100 16 V CA 2.909 65.293 62.300 0.139 0.000 1.122 16 V CB -0.326 31.553 31.823 0.094 0.000 0.721 16 V HN -0.623 7.641 8.190 0.133 0.006 0.483 17 H N -0.027 119.108 119.070 0.109 0.000 2.294 17 H HA -0.162 4.432 4.556 0.064 0.000 0.306 17 H C 1.228 176.629 175.328 0.122 0.000 1.065 17 H CA 2.131 58.236 56.048 0.095 0.000 1.343 17 H CB 0.318 30.130 29.762 0.084 0.000 1.396 17 H HN -0.652 7.617 8.280 0.296 0.189 0.506 18 H N -2.311 116.824 119.070 0.107 0.000 2.260 18 H HA -0.184 4.292 4.556 -0.134 0.000 0.304 18 H C 0.727 175.971 175.328 -0.139 0.000 1.059 18 H CA 1.542 57.562 56.048 -0.048 0.000 1.305 18 H CB 0.833 30.601 29.762 0.009 0.000 1.388 18 H HN -0.498 8.050 8.280 0.446 0.000 0.496 19 F N 0.000 119.929 119.950 -0.035 0.000 2.286 19 F HA 0.000 4.401 4.527 -0.210 0.000 0.279 19 F CA 0.000 57.938 58.000 -0.103 0.000 1.383 19 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 19 F HN 0.000 8.632 8.300 0.553 0.000 0.574