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 1pje_1_A DATA FIRST_RESID 7 DATA SEQUENCE AIVALVVAII IAIVVWSIV 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 I N -1.962 118.608 120.570 -0.000 0.000 3.172 8 I HA 0.195 4.365 4.170 -0.000 0.000 0.278 8 I C 1.348 177.465 176.117 -0.000 0.000 1.174 8 I CA 1.119 62.419 61.300 -0.000 0.000 1.445 8 I CB -0.130 37.870 38.000 -0.000 0.000 1.175 8 I HN 0.059 8.270 8.210 -0.000 0.000 0.447 9 V N 0.211 120.125 119.914 -0.000 0.000 2.295 9 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 9 V C 2.103 178.197 176.094 -0.000 0.000 1.049 9 V CA 2.904 65.204 62.300 -0.000 0.000 1.024 9 V CB -0.928 30.895 31.823 -0.000 0.000 0.648 9 V HN 0.049 8.239 8.190 -0.000 0.000 0.447 10 A N -0.570 122.250 122.820 -0.000 0.000 1.845 10 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 10 A C 2.119 179.703 177.584 -0.000 0.000 1.195 10 A CA 3.061 55.099 52.037 -0.000 0.000 0.616 10 A CB -1.221 17.779 19.000 -0.000 0.000 0.832 10 A HN 0.054 8.204 8.150 -0.000 0.000 0.443 11 L N -2.732 118.491 121.223 -0.000 0.000 1.970 11 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 11 L C 2.300 179.170 176.870 -0.000 0.000 1.071 11 L CA 2.714 57.554 54.840 -0.000 0.000 0.751 11 L CB -1.484 40.575 42.059 -0.000 0.000 0.889 11 L HN -0.366 7.864 8.230 -0.000 0.000 0.432 12 V N -2.784 117.130 119.914 -0.000 0.000 2.252 12 V HA -0.552 3.568 4.120 -0.000 0.000 0.249 12 V C 2.386 178.480 176.094 -0.000 0.000 1.056 12 V CA 3.377 65.677 62.300 -0.000 0.000 1.022 12 V CB -0.968 30.855 31.823 -0.000 0.000 0.641 12 V HN 0.043 8.119 8.190 -0.000 0.114 0.445 13 V N -1.988 117.926 119.914 -0.000 0.000 2.237 13 V HA -0.505 3.615 4.120 -0.000 0.000 0.245 13 V C 1.892 177.986 176.094 -0.000 0.000 1.046 13 V CA 3.748 66.048 62.300 -0.000 0.000 1.007 13 V CB -0.888 30.935 31.823 -0.000 0.000 0.638 13 V HN 0.109 8.180 8.190 -0.000 0.119 0.445 14 A N -1.340 121.480 122.820 -0.000 0.000 1.855 14 A HA -0.328 3.992 4.320 -0.000 0.000 0.215 14 A C 2.131 179.715 177.584 -0.000 0.000 1.191 14 A CA 3.326 55.363 52.037 -0.000 0.000 0.613 14 A CB -0.523 18.477 19.000 -0.000 0.000 0.829 14 A HN 0.348 8.381 8.150 -0.000 0.117 0.442 15 I N -2.452 118.118 120.570 -0.000 0.000 2.194 15 I HA -0.433 3.737 4.170 -0.000 0.000 0.246 15 I C 1.809 177.926 176.117 -0.000 0.000 1.093 15 I CA 2.790 64.090 61.300 -0.000 0.000 1.355 15 I CB -0.946 37.054 38.000 -0.000 0.000 1.046 15 I HN 0.705 8.777 8.210 -0.000 0.138 0.413 16 I N -1.941 118.629 120.570 -0.000 0.000 2.133 16 I HA -0.417 3.753 4.170 -0.000 0.000 0.238 16 I C 1.715 177.832 176.117 -0.000 0.000 1.074 16 I CA 2.953 64.254 61.300 -0.000 0.000 1.342 16 I CB -0.861 37.139 38.000 -0.000 0.000 1.053 16 I HN -0.026 8.053 8.210 -0.000 0.131 0.404 17 I N -1.821 118.749 120.570 -0.000 0.000 2.185 17 I HA -0.588 3.582 4.170 -0.000 0.000 0.246 17 I C 2.127 178.244 176.117 -0.000 0.000 1.088 17 I CA 3.077 64.377 61.300 -0.000 0.000 1.347 17 I CB -1.533 36.467 38.000 -0.000 0.000 1.041 17 I HN 0.064 8.162 8.210 -0.000 0.112 0.415 18 A N -1.738 121.082 122.820 -0.000 0.000 1.855 18 A HA -0.373 3.947 4.320 -0.000 0.000 0.215 18 A C 2.087 179.671 177.584 -0.000 0.000 1.191 18 A CA 3.206 55.243 52.037 -0.000 0.000 0.613 18 A CB -0.600 18.400 19.000 -0.000 0.000 0.829 18 A HN 0.161 8.304 8.150 -0.000 0.007 0.442 19 I N -2.029 118.541 120.570 -0.000 0.000 2.163 19 I HA -0.408 3.762 4.170 -0.000 0.000 0.243 19 I C 2.260 178.377 176.117 -0.000 0.000 1.085 19 I CA 2.733 64.033 61.300 -0.000 0.000 1.347 19 I CB -0.956 37.044 38.000 -0.000 0.000 1.044 19 I HN -0.084 8.018 8.210 -0.000 0.108 0.408 20 V N -2.772 117.142 119.914 -0.000 0.000 2.295 20 V HA -0.443 3.677 4.120 -0.000 0.000 0.246 20 V C 2.199 178.293 176.094 -0.000 0.000 1.049 20 V CA 3.490 65.790 62.300 -0.000 0.000 1.024 20 V CB -0.756 31.067 31.823 -0.000 0.000 0.648 20 V HN 0.318 8.389 8.190 -0.000 0.119 0.447 21 V N -1.560 118.354 119.914 -0.000 0.000 2.244 21 V HA -0.377 3.743 4.120 -0.000 0.000 0.244 21 V C 1.556 177.650 176.094 -0.000 0.000 1.042 21 V CA 3.675 65.975 62.300 -0.000 0.000 1.006 21 V CB -0.613 31.210 31.823 -0.000 0.000 0.641 21 V HN 0.063 8.130 8.190 -0.000 0.123 0.446 22 W N -0.745 120.555 121.300 -0.000 0.000 2.342 22 W HA -0.403 4.257 4.660 -0.000 0.000 0.297 22 W C 1.702 178.221 176.519 -0.000 0.000 1.213 22 W CA 2.192 59.537 57.345 -0.000 0.000 1.251 22 W CB -0.917 28.543 29.460 -0.000 0.000 1.136 22 W HN 0.736 8.780 8.180 -0.000 0.136 0.526 23 S N -0.891 114.809 115.700 -0.000 0.000 2.355 23 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 23 S C 1.717 176.317 174.600 -0.000 0.000 1.031 23 S CA 1.910 60.110 58.200 -0.000 0.000 0.993 23 S CB -0.218 62.982 63.200 -0.000 0.000 0.859 23 S HN -0.155 8.025 8.310 -0.000 0.131 0.453 24 I N -0.532 120.038 120.570 -0.000 0.000 2.208 24 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 24 I C 0.285 176.402 176.117 -0.000 0.000 1.097 24 I CA 1.670 62.970 61.300 -0.000 0.000 1.363 24 I CB 0.501 38.502 38.000 -0.000 0.000 1.051 24 I HN -0.205 7.824 8.210 -0.000 0.181 0.413 25 V N 0.000 119.914 119.914 -0.000 0.000 2.409 25 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 25 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 25 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 25 V HN 0.000 8.183 8.190 -0.000 0.007 0.556