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 2k44_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVFVSVYLNR SWLGLRFLRA LRLIQFSE 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 P HA 0.000 4.512 4.420 0.153 0.000 0.216 1 P C 0.000 177.337 177.300 0.061 0.000 1.155 1 P CA 0.000 63.180 63.100 0.134 0.000 0.800 1 P CB 0.000 31.742 31.700 0.069 0.000 0.726 2 V N -3.767 116.169 119.914 0.036 0.000 2.886 2 V HA -0.392 3.731 4.120 0.005 0.000 0.162 2 V C -0.601 175.443 176.094 -0.083 0.000 0.448 2 V CA 1.337 63.613 62.300 -0.041 0.000 1.186 2 V CB -0.881 30.870 31.823 -0.121 0.000 1.373 2 V HN 0.048 8.277 8.190 0.066 0.000 1.100 3 F N -1.142 118.847 119.950 0.065 0.000 2.582 3 F HA 0.167 4.752 4.527 0.096 0.000 0.290 3 F C 1.336 177.200 175.800 0.107 0.000 1.115 3 F CA 1.676 59.722 58.000 0.078 0.000 1.445 3 F CB 0.391 39.416 39.000 0.040 0.000 1.126 3 F HN -0.436 7.942 8.300 0.237 0.064 0.574 4 V N -1.020 119.055 119.914 0.269 0.000 2.685 4 V HA -0.038 4.220 4.120 0.229 0.000 0.244 4 V C 1.926 178.151 176.094 0.219 0.000 1.054 4 V CA 2.812 65.243 62.300 0.218 0.000 1.076 4 V CB 0.215 32.132 31.823 0.156 0.000 0.725 4 V HN -0.379 7.953 8.190 0.236 0.000 0.467 5 S N -0.498 115.302 115.700 0.168 0.000 2.423 5 S HA -0.207 4.363 4.470 0.166 0.000 0.231 5 S C 1.985 176.672 174.600 0.145 0.000 1.014 5 S CA 3.197 61.484 58.200 0.145 0.000 0.965 5 S CB -0.206 63.049 63.200 0.092 0.000 0.785 5 S HN 0.019 8.417 8.310 0.148 0.000 0.495 6 V N -0.282 119.718 119.914 0.144 0.000 2.951 6 V HA -0.264 3.902 4.120 0.077 0.000 0.255 6 V C 0.896 177.086 176.094 0.159 0.000 1.088 6 V CA 2.370 64.741 62.300 0.118 0.000 1.109 6 V CB -0.067 31.799 31.823 0.072 0.000 0.724 6 V HN -0.465 7.790 8.190 0.150 0.025 0.471 7 Y N -0.956 119.416 120.300 0.119 0.000 2.476 7 Y HA -0.180 4.435 4.550 0.108 0.000 0.283 7 Y C 0.348 176.328 175.900 0.132 0.000 1.109 7 Y CA 3.076 61.248 58.100 0.119 0.000 1.246 7 Y CB 0.980 39.512 38.460 0.121 0.000 1.068 7 Y HN -0.730 7.617 8.280 0.355 0.146 0.552 8 L N -3.100 118.304 121.223 0.302 0.000 2.567 8 L HA -0.112 4.393 4.340 0.274 0.000 0.225 8 L C -0.333 176.765 176.870 0.380 0.000 1.119 8 L CA 0.957 55.980 54.840 0.305 0.000 0.871 8 L CB 0.115 42.352 42.059 0.298 0.000 1.036 8 L HN -0.020 8.387 8.230 0.294 0.000 0.459 9 N N -1.707 117.156 118.700 0.272 0.000 2.333 9 N HA -0.102 4.840 4.740 0.336 0.000 0.183 9 N C 2.033 177.669 175.510 0.210 0.000 1.030 9 N CA 2.350 55.544 53.050 0.241 0.000 0.867 9 N CB 0.383 38.938 38.487 0.114 0.000 1.027 9 N HN -0.743 7.710 8.380 0.211 0.054 0.435 10 R N 0.464 121.028 120.500 0.107 0.000 2.189 10 R HA -0.131 4.249 4.340 0.066 0.000 0.223 10 R C 1.836 178.182 176.300 0.077 0.000 1.092 10 R CA 2.054 58.187 56.100 0.054 0.000 0.989 10 R CB -0.142 30.136 30.300 -0.037 0.000 0.876 10 R HN -0.570 7.747 8.270 0.079 0.000 0.457 11 S N -0.285 115.476 115.700 0.103 0.000 2.453 11 S HA -0.208 4.279 4.470 0.029 0.000 0.231 11 S C 1.505 176.228 174.600 0.205 0.000 1.005 11 S CA 2.542 60.799 58.200 0.095 0.000 0.949 11 S CB -0.372 62.872 63.200 0.073 0.000 0.774 11 S HN -0.275 8.069 8.310 0.119 0.037 0.510 12 W N 1.170 122.564 121.300 0.156 0.000 2.363 12 W HA -0.187 4.769 4.660 0.493 0.000 0.296 12 W C 0.189 176.784 176.519 0.126 0.000 1.212 12 W CA 4.217 61.696 57.345 0.224 0.000 1.260 12 W CB 0.429 29.939 29.460 0.085 0.000 1.131 12 W HN -0.430 7.864 8.180 0.457 0.159 0.530 13 L N -5.990 115.422 121.223 0.315 0.000 2.731 13 L HA 0.212 4.674 4.340 0.204 0.000 0.240 13 L C 1.938 178.874 176.870 0.111 0.000 1.120 13 L CA 0.147 55.099 54.840 0.187 0.000 0.913 13 L CB -0.452 41.682 42.059 0.126 0.000 1.213 13 L HN -0.885 7.506 8.230 0.287 0.011 0.515 14 G N -0.144 108.713 108.800 0.096 0.000 2.511 14 G HA2 -0.043 3.936 3.960 0.032 0.000 0.217 14 G HA3 -0.043 3.993 3.960 0.019 -0.064 0.217 14 G C 0.210 175.130 174.900 0.033 0.000 1.133 14 G CA 1.265 46.390 45.100 0.042 0.000 0.792 14 G HN -0.286 7.971 8.290 0.128 0.110 0.539 15 L N -1.778 119.473 121.223 0.047 0.000 3.313 15 L HA 0.254 4.606 4.340 0.019 0.000 0.339 15 L C -1.247 175.645 176.870 0.036 0.000 1.309 15 L CA -0.582 54.272 54.840 0.023 0.000 0.867 15 L CB 0.260 42.314 42.059 -0.008 0.000 1.316 15 L HN -0.804 7.445 8.230 0.078 0.028 0.604 16 R N -0.344 120.205 120.500 0.081 0.000 3.516 16 R HA -0.373 4.052 4.340 0.142 0.000 0.271 16 R C -0.779 175.613 176.300 0.153 0.000 1.098 16 R CA 1.103 57.270 56.100 0.112 0.000 0.732 16 R CB -2.330 28.013 30.300 0.070 0.000 1.152 16 R HN 0.071 8.394 8.270 0.088 0.000 0.455 17 F N -6.175 113.706 119.950 -0.115 0.000 3.058 17 F HA -0.385 3.947 4.527 -0.470 -0.088 0.295 17 F C -1.874 173.765 175.800 -0.268 0.000 0.875 17 F CA 0.635 58.418 58.000 -0.361 0.000 1.150 17 F CB -1.595 37.083 39.000 -0.536 0.000 1.175 17 F HN -0.285 8.032 8.300 0.174 0.087 0.599 18 L N -3.751 117.345 121.223 -0.212 0.000 2.577 18 L HA 0.152 4.284 4.340 -0.346 0.000 0.225 18 L C 0.790 177.535 176.870 -0.208 0.000 1.053 18 L CA 1.135 55.832 54.840 -0.239 0.000 0.866 18 L CB 1.277 43.265 42.059 -0.117 0.000 1.132 18 L HN -0.401 7.663 8.230 -0.086 0.114 0.486 19 R N -2.057 118.367 120.500 -0.128 0.000 2.189 19 R HA -0.190 4.111 4.340 -0.063 0.000 0.218 19 R C 1.324 177.585 176.300 -0.065 0.000 1.074 19 R CA 2.449 58.509 56.100 -0.067 0.000 0.991 19 R CB -0.151 30.140 30.300 -0.015 0.000 0.883 19 R HN 0.013 8.227 8.270 -0.093 0.000 0.457 20 A N -1.643 121.088 122.820 -0.147 0.000 1.993 20 A HA -0.030 4.292 4.320 0.003 0.000 0.207 20 A C 0.614 178.000 177.584 -0.330 0.000 1.224 20 A CA 2.078 54.039 52.037 -0.127 0.000 0.749 20 A CB -0.368 18.629 19.000 -0.006 0.000 0.884 20 A HN -0.137 7.852 8.150 -0.212 0.034 0.467 21 L N -2.457 118.325 121.223 -0.735 0.000 2.349 21 L HA -0.245 3.592 4.340 -0.839 0.000 0.220 21 L C 1.530 178.179 176.870 -0.368 0.000 1.130 21 L CA 2.276 56.615 54.840 -0.835 0.000 0.791 21 L CB 0.030 41.364 42.059 -1.207 0.000 0.918 21 L HN -0.121 7.599 8.230 -0.850 0.000 0.444 22 R N -2.834 117.516 120.500 -0.251 0.000 2.280 22 R HA -0.063 4.215 4.340 -0.102 0.000 0.195 22 R C 0.699 176.976 176.300 -0.039 0.000 0.935 22 R CA 1.643 57.667 56.100 -0.126 0.000 1.033 22 R CB 0.089 30.310 30.300 -0.132 0.000 0.964 22 R HN -0.498 7.553 8.270 -0.274 0.054 0.489 23 L N -1.626 119.579 121.223 -0.031 0.000 2.575 23 L HA 0.047 4.444 4.340 0.095 0.000 0.228 23 L C 0.674 177.598 176.870 0.091 0.000 1.075 23 L CA 1.353 56.227 54.840 0.056 0.000 0.867 23 L CB 1.250 43.342 42.059 0.054 0.000 1.097 23 L HN -0.190 7.786 8.230 -0.090 0.200 0.485 24 I N -2.122 118.465 120.570 0.028 0.000 3.645 24 I HA -0.136 4.079 4.170 0.075 0.000 0.300 24 I C 0.453 176.589 176.117 0.031 0.000 1.260 24 I CA 1.081 62.407 61.300 0.045 0.000 1.365 24 I CB 0.475 38.504 38.000 0.048 0.000 1.077 24 I HN -0.031 8.152 8.210 -0.044 0.000 0.439 25 Q N -1.856 117.953 119.800 0.015 0.000 2.317 25 Q HA -0.041 4.303 4.340 0.007 0.000 0.220 25 Q C 0.536 176.571 176.000 0.059 0.000 0.873 25 Q CA 1.587 57.398 55.803 0.013 0.000 0.936 25 Q CB 0.199 28.920 28.738 -0.029 0.000 1.105 25 Q HN -0.591 7.641 8.270 0.001 0.038 0.520 26 F N -1.724 118.197 119.950 -0.049 0.000 2.206 26 F HA -0.197 4.306 4.527 -0.040 0.000 0.298 26 F C 1.001 176.786 175.800 -0.026 0.000 1.090 26 F CA 1.765 59.742 58.000 -0.039 0.000 1.323 26 F CB 0.269 39.244 39.000 -0.042 0.000 1.028 26 F HN -0.247 8.177 8.300 0.207 0.000 0.492 27 S N -0.865 114.731 115.700 -0.174 0.000 2.382 27 S HA -0.297 3.909 4.470 -0.439 0.000 0.228 27 S C 0.135 174.602 174.600 -0.223 0.000 1.027 27 S CA 0.808 58.856 58.200 -0.254 0.000 0.991 27 S CB 0.247 63.404 63.200 -0.071 0.000 0.823 27 S HN -0.180 8.153 8.310 0.038 0.000 0.469 28 E N 0.000 120.121 120.200 -0.131 0.000 2.725 28 E HA 0.000 4.316 4.350 -0.057 0.000 0.291 28 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 28 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 28 E HN 0.000 8.296 8.360 -0.086 0.013 0.440