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 1pi8_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 4.318 4.320 -0.004 0.000 0.244 7 A C 0.000 177.582 177.584 -0.004 0.000 1.274 7 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 7 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 8 I N 0.183 120.751 120.570 -0.004 0.000 2.194 8 I HA -0.510 3.657 4.170 -0.005 0.000 0.246 8 I C 1.717 177.833 176.117 -0.003 0.000 1.093 8 I CA 2.963 64.261 61.300 -0.004 0.000 1.355 8 I CB -0.077 37.921 38.000 -0.004 0.000 1.046 8 I HN 0.257 8.465 8.210 -0.004 0.000 0.413 9 V N 0.210 120.123 119.914 -0.002 0.000 2.295 9 V HA -0.389 3.731 4.120 -0.000 0.000 0.246 9 V C 1.562 177.655 176.094 -0.001 0.000 1.049 9 V CA 3.529 65.828 62.300 -0.001 0.000 1.024 9 V CB -0.758 31.065 31.823 -0.000 0.000 0.648 9 V HN -0.340 7.841 8.190 -0.002 0.008 0.447 10 A N -0.117 122.703 122.820 -0.001 0.000 1.883 10 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 10 A C 2.226 179.808 177.584 -0.002 0.000 1.186 10 A CA 3.062 55.099 52.037 -0.001 0.000 0.624 10 A CB -0.991 18.007 19.000 -0.002 0.000 0.822 10 A HN -0.122 7.951 8.150 -0.002 0.076 0.444 11 L N -2.041 119.180 121.223 -0.005 0.000 2.012 11 L HA -0.481 3.854 4.340 -0.009 0.000 0.210 11 L C 2.317 179.184 176.870 -0.006 0.000 1.073 11 L CA 3.096 57.932 54.840 -0.007 0.000 0.748 11 L CB -0.317 41.736 42.059 -0.010 0.000 0.891 11 L HN 0.037 8.264 8.230 -0.005 0.000 0.431 12 V N -0.670 119.242 119.914 -0.003 0.000 2.287 12 V HA -0.621 3.498 4.120 -0.002 0.000 0.248 12 V C 2.199 178.295 176.094 0.002 0.000 1.053 12 V CA 4.655 66.954 62.300 -0.001 0.000 1.027 12 V CB -0.311 31.512 31.823 0.000 0.000 0.646 12 V HN -0.272 7.916 8.190 -0.003 0.000 0.447 13 V N 0.078 119.993 119.914 0.003 0.000 2.233 13 V HA -0.611 3.513 4.120 0.007 0.000 0.247 13 V C 1.779 177.878 176.094 0.007 0.000 1.050 13 V CA 4.541 66.844 62.300 0.006 0.000 1.010 13 V CB -0.369 31.457 31.823 0.005 0.000 0.637 13 V HN 0.119 8.310 8.190 0.001 0.000 0.444 14 A N -0.476 122.346 122.820 0.004 0.000 1.855 14 A HA -0.270 4.056 4.320 0.010 0.000 0.215 14 A C 1.835 179.421 177.584 0.004 0.000 1.191 14 A CA 3.307 55.347 52.037 0.005 0.000 0.613 14 A CB -0.751 18.249 19.000 -0.000 0.000 0.829 14 A HN 0.030 8.181 8.150 0.002 0.000 0.442 15 I N -0.948 119.620 120.570 -0.003 0.000 2.194 15 I HA -0.611 3.547 4.170 -0.019 0.000 0.246 15 I C 2.141 178.260 176.117 0.003 0.000 1.093 15 I CA 4.617 65.912 61.300 -0.009 0.000 1.355 15 I CB -0.111 37.880 38.000 -0.014 0.000 1.046 15 I HN 0.784 8.860 8.210 -0.005 0.132 0.413 16 I N -1.042 119.534 120.570 0.010 0.000 2.353 16 I HA -0.477 3.706 4.170 0.022 0.000 0.248 16 I C 2.034 178.170 176.117 0.031 0.000 1.119 16 I CA 4.040 65.352 61.300 0.020 0.000 1.417 16 I CB -0.096 37.913 38.000 0.016 0.000 1.078 16 I HN 0.200 8.284 8.210 0.006 0.130 0.421 17 I N 0.421 121.007 120.570 0.028 0.000 2.202 17 I HA -0.565 3.626 4.170 0.035 0.000 0.242 17 I C 1.634 177.783 176.117 0.054 0.000 1.091 17 I CA 4.151 65.472 61.300 0.035 0.000 1.368 17 I CB -0.412 37.604 38.000 0.027 0.000 1.058 17 I HN -0.148 7.876 8.210 0.019 0.197 0.410 18 A N 0.298 123.148 122.820 0.050 0.000 1.841 18 A HA -0.286 4.089 4.320 0.093 0.000 0.214 18 A C 1.718 179.379 177.584 0.128 0.000 1.195 18 A CA 3.394 55.476 52.037 0.074 0.000 0.611 18 A CB -0.876 18.139 19.000 0.026 0.000 0.835 18 A HN 0.706 8.755 8.150 0.031 0.120 0.443 19 I N -1.423 119.197 120.570 0.083 0.000 2.151 19 I HA -0.628 3.625 4.170 0.137 0.000 0.243 19 I C 2.201 178.430 176.117 0.186 0.000 1.080 19 I CA 4.204 65.578 61.300 0.123 0.000 1.339 19 I CB -0.179 37.855 38.000 0.057 0.000 1.039 19 I HN -0.057 8.176 8.210 0.039 0.000 0.409 20 V N -0.868 119.116 119.914 0.117 0.000 2.295 20 V HA -0.546 3.630 4.120 0.093 0.000 0.246 20 V C 1.867 178.022 176.094 0.101 0.000 1.049 20 V CA 4.474 66.831 62.300 0.095 0.000 1.024 20 V CB -0.182 31.676 31.823 0.059 0.000 0.648 20 V HN -0.315 7.817 8.190 0.085 0.109 0.447 21 V N 0.151 120.131 119.914 0.110 0.000 2.244 21 V HA -0.525 3.629 4.120 0.056 0.000 0.244 21 V C 1.343 177.511 176.094 0.124 0.000 1.042 21 V CA 4.446 66.803 62.300 0.096 0.000 1.006 21 V CB -0.107 31.772 31.823 0.094 0.000 0.641 21 V HN -0.106 7.970 8.190 0.108 0.179 0.446 22 W N -0.096 121.204 121.300 -0.000 0.000 2.331 22 W HA -0.313 4.453 4.660 -0.000 -0.106 0.291 22 W C 0.744 177.263 176.519 -0.000 0.000 1.214 22 W CA 3.396 60.741 57.345 -0.000 0.000 1.228 22 W CB 0.058 29.518 29.460 -0.000 0.000 1.135 22 W HN 0.719 8.966 8.180 0.327 0.129 0.537 23 S N -2.218 113.583 115.700 0.168 0.000 2.368 23 S HA -0.274 4.120 4.470 -0.127 0.000 0.224 23 S C 2.405 176.930 174.600 -0.126 0.000 1.029 23 S CA 2.280 60.482 58.200 0.004 0.000 0.988 23 S CB 0.130 63.407 63.200 0.129 0.000 0.838 23 S HN -0.539 7.833 8.310 0.291 0.113 0.462 24 I N 0.628 121.161 120.570 -0.062 0.000 2.151 24 I HA -0.391 3.746 4.170 -0.056 0.000 0.243 24 I C 0.305 176.346 176.117 -0.127 0.000 1.080 24 I CA 3.052 64.310 61.300 -0.070 0.000 1.339 24 I CB 0.772 38.753 38.000 -0.032 0.000 1.039 24 I HN -0.443 7.675 8.210 0.001 0.093 0.409 25 V N 0.000 119.808 119.914 -0.177 0.000 2.409 25 V HA 0.000 3.962 4.120 -0.263 0.000 0.244 25 V CA 0.000 62.174 62.300 -0.210 0.000 1.235 25 V CB 0.000 31.750 31.823 -0.121 0.000 1.184 25 V HN 0.000 8.092 8.190 -0.163 0.000 0.556