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 3fdl_1_B DATA FIRST_RESID 84 DATA SEQUENCE MRPEIWIAQE LRRIGDEFNA YYARR 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 84 M HA 0.000 nan 4.480 nan 0.000 0.227 84 M C 0.000 176.199 176.300 -0.168 0.000 1.140 84 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 84 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 85 R N 4.047 124.387 120.500 -0.267 0.000 2.543 85 R HA 0.508 4.848 4.340 0.001 0.000 0.277 85 R C -2.372 173.891 176.300 -0.061 0.000 1.074 85 R CA -1.194 54.709 56.100 -0.328 0.000 1.076 85 R CB 0.002 29.794 30.300 -0.847 0.000 0.993 85 R HN 0.396 nan 8.270 nan 0.000 0.459 86 P HA 0.151 nan 4.420 nan 0.000 0.274 86 P C -0.019 177.368 177.300 0.145 0.000 1.246 86 P CA -0.333 62.809 63.100 0.069 0.000 0.795 86 P CB 0.723 32.461 31.700 0.062 0.000 1.006 87 E N -0.026 120.236 120.200 0.103 0.000 2.171 87 E HA -0.201 4.150 4.350 0.001 0.000 0.197 87 E C 1.654 178.322 176.600 0.113 0.000 0.997 87 E CA 1.015 57.477 56.400 0.104 0.000 0.810 87 E CB -0.664 29.073 29.700 0.062 0.000 0.738 87 E HN 0.390 nan 8.360 nan 0.000 0.467 88 I N -0.518 120.120 120.570 0.112 0.000 2.226 88 I HA -0.206 3.965 4.170 0.001 0.000 0.245 88 I C 1.910 178.105 176.117 0.130 0.000 1.100 88 I CA 1.439 62.797 61.300 0.097 0.000 1.374 88 I CB -0.297 37.753 38.000 0.084 0.000 1.057 88 I HN 0.295 nan 8.210 nan 0.000 0.413 89 W N 0.993 122.294 121.300 0.001 0.000 2.379 89 W HA -0.163 4.498 4.660 0.002 0.000 0.307 89 W C 2.343 178.862 176.519 0.000 0.000 1.200 89 W CA 2.132 59.478 57.345 0.001 0.000 1.297 89 W CB -0.258 29.202 29.460 0.000 0.000 1.140 89 W HN 0.116 nan 8.180 nan 0.000 0.507 90 I N 0.910 121.671 120.570 0.320 0.000 2.118 90 I HA -0.378 3.793 4.170 0.001 0.000 0.241 90 I C 2.617 178.683 176.117 -0.086 0.000 1.070 90 I CA 1.771 63.138 61.300 0.111 0.000 1.327 90 I CB -1.206 36.906 38.000 0.187 0.000 1.034 90 I HN 0.131 nan 8.210 nan 0.000 0.405 91 A N 0.100 122.902 122.820 -0.031 0.000 1.902 91 A HA -0.242 4.079 4.320 0.001 0.000 0.217 91 A C 2.252 179.771 177.584 -0.109 0.000 1.181 91 A CA 1.511 53.515 52.037 -0.055 0.000 0.623 91 A CB -0.617 18.374 19.000 -0.015 0.000 0.818 91 A HN 0.498 nan 8.150 nan 0.000 0.443 92 Q N -0.759 118.956 119.800 -0.142 0.000 2.124 92 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 92 Q C 1.956 177.802 176.000 -0.258 0.000 0.977 92 Q CA 1.303 57.004 55.803 -0.171 0.000 0.850 92 Q CB -0.136 28.509 28.738 -0.156 0.000 0.901 92 Q HN 0.586 nan 8.270 nan 0.000 0.429 93 E N 0.695 120.634 120.200 -0.435 0.000 2.072 93 E HA -0.152 4.199 4.350 0.001 0.000 0.191 93 E C 2.038 178.480 176.600 -0.265 0.000 0.985 93 E CA 0.599 56.714 56.400 -0.475 0.000 0.801 93 E CB -0.160 29.021 29.700 -0.864 0.000 0.750 93 E HN 0.204 nan 8.360 nan 0.000 0.452 94 L N 1.462 122.558 121.223 -0.212 0.000 2.012 94 L HA -0.170 4.171 4.340 0.001 0.000 0.210 94 L C 2.564 179.380 176.870 -0.090 0.000 1.073 94 L CA 1.831 56.595 54.840 -0.127 0.000 0.748 94 L CB -0.359 41.644 42.059 -0.093 0.000 0.891 94 L HN -0.033 nan 8.230 nan 0.000 0.431 95 R N -0.692 119.758 120.500 -0.084 0.000 2.081 95 R HA -0.210 4.131 4.340 0.001 0.000 0.235 95 R C 2.569 178.843 176.300 -0.043 0.000 1.131 95 R CA 1.650 57.720 56.100 -0.049 0.000 0.960 95 R CB -0.301 29.971 30.300 -0.046 0.000 0.856 95 R HN 0.385 nan 8.270 nan 0.000 0.436 96 R N 1.038 121.493 120.500 -0.074 0.000 2.080 96 R HA -0.163 4.177 4.340 0.001 0.000 0.236 96 R C 2.390 178.675 176.300 -0.026 0.000 1.137 96 R CA 2.362 58.427 56.100 -0.058 0.000 0.943 96 R CB -0.510 29.734 30.300 -0.094 0.000 0.846 96 R HN 0.493 nan 8.270 nan 0.000 0.431 97 I N -2.411 118.134 120.570 -0.041 0.000 2.439 97 I HA 0.101 4.271 4.170 0.001 0.000 0.251 97 I C 2.192 178.335 176.117 0.044 0.000 1.139 97 I CA 1.454 62.749 61.300 -0.008 0.000 1.438 97 I CB -0.860 37.115 38.000 -0.043 0.000 1.085 97 I HN 0.175 nan 8.210 nan 0.000 0.427 98 G N 1.414 110.227 108.800 0.021 0.000 2.442 98 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 98 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 98 G C 1.221 176.209 174.900 0.147 0.000 1.141 98 G CA 1.219 46.365 45.100 0.076 0.000 0.763 98 G HN 0.370 nan 8.290 nan 0.000 0.554 99 D N 0.526 120.978 120.400 0.087 0.000 2.117 99 D HA -0.039 4.602 4.640 0.001 0.000 0.198 99 D C 2.480 178.840 176.300 0.101 0.000 0.982 99 D CA 0.811 54.860 54.000 0.081 0.000 0.828 99 D CB -0.218 40.605 40.800 0.040 0.000 0.967 99 D HN 0.461 nan 8.370 nan 0.000 0.464 100 E N -0.381 119.880 120.200 0.102 0.000 2.077 100 E HA -0.162 4.189 4.350 0.001 0.000 0.193 100 E C 1.873 178.575 176.600 0.169 0.000 0.989 100 E CA 0.482 56.945 56.400 0.106 0.000 0.800 100 E CB -0.154 29.593 29.700 0.079 0.000 0.746 100 E HN 0.226 nan 8.360 nan 0.000 0.452 101 F N 2.133 122.118 119.950 0.058 0.000 2.113 101 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 101 F C 2.077 177.997 175.800 0.201 0.000 1.103 101 F CA 1.648 59.714 58.000 0.110 0.000 1.248 101 F CB -0.280 38.774 39.000 0.089 0.000 0.999 101 F HN -0.089 nan 8.300 nan 0.000 0.475 102 N N 0.542 119.376 118.700 0.224 0.000 2.069 102 N HA -0.195 4.545 4.740 0.001 0.000 0.191 102 N C 1.856 177.407 175.510 0.069 0.000 1.031 102 N CA 1.833 54.959 53.050 0.127 0.000 0.852 102 N CB -0.510 38.053 38.487 0.127 0.000 1.018 102 N HN 0.325 nan 8.380 nan 0.000 0.423 103 A N -0.955 121.904 122.820 0.065 0.000 1.972 103 A HA -0.143 4.178 4.320 0.001 0.000 0.219 103 A C 2.152 179.727 177.584 -0.014 0.000 1.169 103 A CA 1.232 53.285 52.037 0.027 0.000 0.635 103 A CB -1.143 17.877 19.000 0.033 0.000 0.810 103 A HN 0.599 nan 8.150 nan 0.000 0.446 104 Y N -1.329 118.878 120.300 -0.156 0.000 2.145 104 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 104 Y C 2.028 177.706 175.900 -0.369 0.000 1.145 104 Y CA 2.168 60.087 58.100 -0.302 0.000 1.148 104 Y CB -0.281 37.914 38.460 -0.440 0.000 0.981 104 Y HN 0.395 nan 8.280 nan 0.000 0.507 105 Y N -0.796 119.430 120.300 -0.122 0.000 2.476 105 Y HA 0.395 4.945 4.550 0.001 0.000 0.283 105 Y C 0.891 176.707 175.900 -0.140 0.000 1.109 105 Y CA -0.124 57.875 58.100 -0.169 0.000 1.246 105 Y CB 0.255 38.608 38.460 -0.178 0.000 1.068 105 Y HN 0.063 nan 8.280 nan 0.000 0.552 106 A N 0.818 123.666 122.820 0.047 0.000 2.342 106 A HA 0.520 4.840 4.320 0.001 0.000 0.323 106 A C -0.569 177.007 177.584 -0.013 0.000 1.125 106 A CA -0.786 51.264 52.037 0.021 0.000 0.785 106 A CB 0.701 19.721 19.000 0.033 0.000 1.221 106 A HN 0.241 nan 8.150 nan 0.000 0.463 107 R N 2.199 122.688 120.500 -0.018 0.000 2.491 107 R HA 0.197 4.537 4.340 0.001 0.000 0.283 107 R C 0.575 176.867 176.300 -0.013 0.000 1.072 107 R CA -0.339 55.746 56.100 -0.025 0.000 1.048 107 R CB 0.485 30.770 30.300 -0.024 0.000 0.983 107 R HN 0.882 nan 8.270 nan 0.000 0.450 108 R N 0.000 120.491 120.500 -0.015 0.000 0.000 108 R HA 0.000 4.341 4.340 0.001 0.000 0.000 108 R CA 0.000 56.096 56.100 -0.007 0.000 0.000 108 R CB 0.000 30.295 30.300 -0.008 0.000 0.000 108 R HN 0.000 nan 8.270 nan 0.000 0.000