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 1pi7_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 0.182 120.750 120.570 -0.004 0.000 2.194 8 I HA -0.509 3.658 4.170 -0.005 0.000 0.246 8 I C 1.718 177.833 176.117 -0.003 0.000 1.093 8 I CA 2.961 64.259 61.300 -0.004 0.000 1.355 8 I CB -0.075 37.923 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 0.212 120.125 119.914 -0.002 0.000 2.295 9 V HA -0.388 3.731 4.120 -0.000 0.000 0.246 9 V C 1.561 177.655 176.094 -0.001 0.000 1.049 9 V CA 3.528 65.827 62.300 -0.001 0.000 1.024 9 V CB -0.757 31.066 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 -0.115 122.705 122.820 -0.001 0.000 1.883 10 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 10 A C 2.225 179.807 177.584 -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 18.008 19.000 -0.002 0.000 0.822 10 A HN -0.123 7.950 8.150 -0.002 0.076 0.444 11 L N -2.040 119.181 121.223 -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 3.098 57.934 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 0.038 8.265 8.230 -0.005 0.000 0.431 12 V N -0.672 119.240 119.914 -0.003 0.000 2.287 12 V HA -0.620 3.499 4.120 -0.002 0.000 0.248 12 V C 2.198 178.293 176.094 0.002 0.000 1.053 12 V CA 4.655 66.955 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 0.082 119.998 119.914 0.003 0.000 2.233 13 V HA -0.611 3.514 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 4.544 66.847 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 0.118 8.309 8.190 0.001 0.000 0.444 14 A N -0.469 122.353 122.820 0.004 0.000 1.855 14 A HA -0.270 4.055 4.320 0.010 0.000 0.215 14 A C 1.835 179.422 177.584 0.004 0.000 1.191 14 A CA 3.308 55.348 52.037 0.005 0.000 0.613 14 A CB -0.753 18.247 19.000 -0.000 0.000 0.829 14 A HN 0.032 8.183 8.150 0.002 0.000 0.442 15 I N -0.949 119.619 120.570 -0.003 0.000 2.194 15 I HA -0.612 3.547 4.170 -0.019 0.000 0.246 15 I C 2.142 178.261 176.117 0.003 0.000 1.093 15 I CA 4.617 65.911 61.300 -0.009 0.000 1.355 15 I CB -0.112 37.880 38.000 -0.014 0.000 1.046 15 I HN 0.785 8.860 8.210 -0.005 0.132 0.413 16 I N -1.041 119.535 120.570 0.010 0.000 2.353 16 I HA -0.477 3.706 4.170 0.022 0.000 0.248 16 I C 2.035 178.171 176.117 0.031 0.000 1.119 16 I CA 4.042 65.353 61.300 0.020 0.000 1.417 16 I CB -0.096 37.914 38.000 0.016 0.000 1.078 16 I HN 0.202 8.286 8.210 0.006 0.129 0.421 17 I N 0.422 121.008 120.570 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 4.152 65.473 61.300 0.035 0.000 1.368 17 I CB -0.413 37.603 38.000 0.027 0.000 1.058 17 I HN -0.147 7.878 8.210 0.019 0.197 0.410 18 A N 0.296 123.146 122.820 0.050 0.000 1.841 18 A HA -0.286 4.090 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 3.393 55.475 52.037 0.074 0.000 0.611 18 A CB -0.875 18.140 19.000 0.026 0.000 0.835 18 A HN 0.707 8.755 8.150 0.031 0.120 0.443 19 I N -1.422 119.198 120.570 0.083 0.000 2.151 19 I HA -0.627 3.625 4.170 0.137 0.000 0.243 19 I C 2.201 178.429 176.117 0.186 0.000 1.080 19 I CA 4.205 65.579 61.300 0.123 0.000 1.339 19 I CB -0.178 37.856 38.000 0.057 0.000 1.039 19 I HN -0.058 8.176 8.210 0.039 0.000 0.409 20 V N -0.862 119.122 119.914 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 4.476 66.833 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 -0.312 7.819 8.190 0.085 0.109 0.447 21 V N 0.152 120.132 119.914 0.110 0.000 2.244 21 V HA -0.525 3.628 4.120 0.056 0.000 0.244 21 V C 1.342 177.510 176.094 0.124 0.000 1.042 21 V CA 4.447 66.805 62.300 0.096 0.000 1.006 21 V CB -0.108 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 -0.099 121.201 121.300 -0.000 0.000 2.331 22 W HA -0.313 4.452 4.660 -0.000 -0.106 0.291 22 W C 0.748 177.267 176.519 -0.000 0.000 1.214 22 W CA 3.395 60.740 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 0.718 8.966 8.180 0.327 0.129 0.537 23 S N -2.214 113.587 115.700 0.169 0.000 2.368 23 S HA -0.275 4.120 4.470 -0.126 0.000 0.224 23 S C 2.406 176.931 174.600 -0.125 0.000 1.029 23 S CA 2.284 60.486 58.200 0.004 0.000 0.988 23 S CB 0.129 63.406 63.200 0.129 0.000 0.838 23 S HN -0.539 7.834 8.310 0.292 0.112 0.462 24 I N 0.624 121.157 120.570 -0.062 0.000 2.151 24 I HA -0.390 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 3.051 64.309 61.300 -0.070 0.000 1.339 24 I CB 0.773 38.754 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