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 3a0h_1_y DATA FIRST_RESID 5019 DATA SEQUENCE IAQLTMIAMI GIAGPMIIFL LAVRRGNL 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 5019 I HA 0.000 nan 4.170 nan 0.000 0.288 5019 I C 0.000 176.117 176.117 -0.000 0.000 1.063 5019 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 5019 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 5020 A N 0.775 123.595 122.820 -0.000 0.000 2.030 5020 A HA -0.441 3.879 4.320 0.000 0.000 0.226 5020 A C 1.920 179.504 177.584 0.000 0.000 1.282 5020 A CA 3.116 55.154 52.037 0.000 0.000 0.691 5020 A CB -1.222 17.778 19.000 0.000 0.000 0.829 5020 A HN 0.686 nan 8.150 nan 0.000 0.497 5021 Q N -1.172 118.628 119.800 0.000 0.000 2.221 5021 Q HA -0.318 4.022 4.340 0.000 0.000 0.220 5021 Q C 2.003 178.003 176.000 -0.000 0.000 1.057 5021 Q CA 2.256 58.059 55.803 -0.000 0.000 0.949 5021 Q CB -0.719 28.018 28.738 -0.000 0.000 1.077 5021 Q HN 0.758 nan 8.270 nan 0.000 0.436 5022 L N -0.118 121.105 121.223 -0.001 0.000 1.989 5022 L HA -0.244 4.096 4.340 0.000 0.000 0.211 5022 L C 2.300 179.169 176.870 -0.001 0.000 1.071 5022 L CA 1.944 56.783 54.840 -0.001 0.000 0.749 5022 L CB -0.539 41.520 42.059 -0.001 0.000 0.890 5022 L HN 0.402 nan 8.230 nan 0.000 0.431 5023 T N -0.534 114.019 114.554 -0.001 0.000 2.684 5023 T HA -0.289 4.061 4.350 0.000 0.000 0.267 5023 T C 1.688 176.388 174.700 0.000 0.000 1.036 5023 T CA 1.861 63.961 62.100 -0.000 0.000 1.148 5023 T CB -0.208 68.660 68.868 0.000 0.000 0.863 5023 T HN 0.189 nan 8.240 nan 0.000 0.436 5024 M N 1.370 120.970 119.600 0.001 0.000 2.296 5024 M HA 0.087 4.567 4.480 0.000 0.000 0.265 5024 M C 1.925 178.226 176.300 0.001 0.000 1.064 5024 M CA 0.987 56.288 55.300 0.001 0.000 1.109 5024 M CB -0.551 32.050 32.600 0.001 0.000 1.396 5024 M HN 0.488 nan 8.290 nan 0.000 0.430 5025 I N -2.062 118.508 120.570 0.000 0.000 2.353 5025 I HA -0.003 4.167 4.170 0.000 0.000 0.248 5025 I C 2.171 178.287 176.117 -0.000 0.000 1.119 5025 I CA 1.256 62.556 61.300 0.000 0.000 1.417 5025 I CB -0.934 37.065 38.000 -0.001 0.000 1.078 5025 I HN 0.143 nan 8.210 nan 0.000 0.421 5026 A N 1.999 124.819 122.820 -0.001 0.000 1.884 5026 A HA -0.262 4.058 4.320 0.000 0.000 0.219 5026 A C 2.349 179.933 177.584 -0.001 0.000 1.197 5026 A CA 2.832 54.868 52.037 -0.002 0.000 0.637 5026 A CB -0.955 18.044 19.000 -0.002 0.000 0.827 5026 A HN 0.591 nan 8.150 nan 0.000 0.450 5027 M N -0.242 119.359 119.600 0.001 0.000 2.082 5027 M HA -0.153 4.327 4.480 0.000 0.000 0.258 5027 M C 2.252 178.555 176.300 0.005 0.000 1.069 5027 M CA 2.235 57.537 55.300 0.004 0.000 1.102 5027 M CB -0.748 31.856 32.600 0.005 0.000 1.336 5027 M HN 0.710 nan 8.290 nan 0.000 0.404 5028 I N -1.110 119.462 120.570 0.004 0.000 2.286 5028 I HA -0.111 4.059 4.170 0.000 0.000 0.248 5028 I C 2.183 178.302 176.117 0.004 0.000 1.115 5028 I CA 1.972 63.275 61.300 0.005 0.000 1.392 5028 I CB -1.053 36.950 38.000 0.004 0.000 1.065 5028 I HN 0.269 nan 8.210 nan 0.000 0.418 5029 G N 1.865 110.666 108.800 0.001 0.000 2.422 5029 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 5029 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 5029 G C 1.618 176.517 174.900 -0.001 0.000 1.146 5029 G CA 0.793 45.893 45.100 -0.001 0.000 0.769 5029 G HN 0.554 nan 8.290 nan 0.000 0.547 5030 I N 0.882 121.452 120.570 -0.001 0.000 3.875 5030 I HA 0.394 4.564 4.170 0.000 0.000 0.329 5030 I C 2.126 178.248 176.117 0.008 0.000 1.295 5030 I CA 0.801 62.099 61.300 -0.003 0.000 1.129 5030 I CB -0.344 37.651 38.000 -0.009 0.000 1.008 5030 I HN 0.138 nan 8.210 nan 0.000 0.413 5031 A N 1.007 123.833 122.820 0.011 0.000 1.897 5031 A HA 0.042 4.362 4.320 0.000 0.000 0.215 5031 A C 2.262 179.859 177.584 0.022 0.000 1.181 5031 A CA 1.418 53.466 52.037 0.018 0.000 0.620 5031 A CB -1.104 17.904 19.000 0.014 0.000 0.821 5031 A HN 0.456 nan 8.150 nan 0.000 0.443 5032 G N 0.133 108.943 108.800 0.017 0.000 2.394 5032 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 5032 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 5032 G C -0.034 174.881 174.900 0.025 0.000 1.176 5032 G CA 1.106 46.217 45.100 0.019 0.000 0.786 5032 G HN 0.551 nan 8.290 nan 0.000 0.533 5033 P HA -0.022 nan 4.420 nan 0.000 0.223 5033 P C 1.742 179.074 177.300 0.053 0.000 1.151 5033 P CA 0.761 63.872 63.100 0.018 0.000 0.787 5033 P CB 0.039 31.730 31.700 -0.015 0.000 0.788 5034 M N 0.236 119.874 119.600 0.062 0.000 2.229 5034 M HA -0.054 4.426 4.480 0.000 0.000 0.264 5034 M C 1.823 178.203 176.300 0.133 0.000 1.063 5034 M CA 1.115 56.488 55.300 0.121 0.000 1.114 5034 M CB -1.271 31.383 32.600 0.092 0.000 1.387 5034 M HN -0.157 nan 8.290 nan 0.000 0.420 5035 I N -0.680 119.939 120.570 0.081 0.000 2.315 5035 I HA -0.193 3.978 4.170 0.000 0.000 0.248 5035 I C 1.853 178.015 176.117 0.075 0.000 1.117 5035 I CA 1.500 62.837 61.300 0.062 0.000 1.404 5035 I CB -0.657 37.366 38.000 0.038 0.000 1.071 5035 I HN 0.210 nan 8.210 nan 0.000 0.419 5036 I N 0.812 121.436 120.570 0.091 0.000 2.226 5036 I HA -0.265 3.905 4.170 0.000 0.000 0.245 5036 I C 2.305 178.527 176.117 0.174 0.000 1.100 5036 I CA 1.375 62.735 61.300 0.100 0.000 1.374 5036 I CB -0.827 37.222 38.000 0.081 0.000 1.057 5036 I HN 0.197 nan 8.210 nan 0.000 0.413 5037 F N 0.586 120.536 119.950 -0.000 0.000 2.084 5037 F HA -0.139 4.388 4.527 -0.000 0.000 0.296 5037 F C 2.260 178.060 175.800 -0.000 0.000 1.111 5037 F CA 1.530 59.530 58.000 -0.000 0.000 1.224 5037 F CB -0.672 38.328 39.000 -0.000 0.000 0.991 5037 F HN -0.078 nan 8.300 nan 0.000 0.471 5038 L N -0.333 120.910 121.223 0.033 0.000 2.349 5038 L HA -0.233 4.107 4.340 0.000 0.000 0.220 5038 L C 2.251 179.080 176.870 -0.068 0.000 1.130 5038 L CA 0.823 55.613 54.840 -0.083 0.000 0.791 5038 L CB -0.538 41.510 42.059 -0.019 0.000 0.918 5038 L HN 0.260 nan 8.230 nan 0.000 0.444 5039 L N -1.385 119.829 121.223 -0.015 0.000 2.249 5039 L HA -0.012 4.328 4.340 0.000 0.000 0.207 5039 L C 2.766 179.625 176.870 -0.019 0.000 1.090 5039 L CA 0.602 55.436 54.840 -0.010 0.000 0.802 5039 L CB -0.460 41.608 42.059 0.015 0.000 0.947 5039 L HN 0.182 nan 8.230 nan 0.000 0.453 5040 A N 0.748 123.563 122.820 -0.007 0.000 1.845 5040 A HA -0.187 4.133 4.320 0.000 0.000 0.215 5040 A C 2.292 179.839 177.584 -0.063 0.000 1.195 5040 A CA 2.258 54.294 52.037 -0.001 0.000 0.616 5040 A CB -0.965 18.081 19.000 0.076 0.000 0.832 5040 A HN 0.232 nan 8.150 nan 0.000 0.443 5041 V N -1.276 118.542 119.914 -0.160 0.000 2.233 5041 V HA -0.290 3.830 4.120 0.000 0.000 0.247 5041 V C 2.406 178.439 176.094 -0.102 0.000 1.050 5041 V CA 2.390 64.589 62.300 -0.169 0.000 1.010 5041 V CB -1.220 30.432 31.823 -0.285 0.000 0.637 5041 V HN 0.448 nan 8.190 nan 0.000 0.444 5042 R N 0.493 120.938 120.500 -0.091 0.000 2.092 5042 R HA -0.030 4.310 4.340 0.000 0.000 0.226 5042 R C 2.053 178.329 176.300 -0.040 0.000 1.140 5042 R CA 2.663 58.727 56.100 -0.059 0.000 0.910 5042 R CB -0.123 30.148 30.300 -0.049 0.000 0.822 5042 R HN 0.818 nan 8.270 nan 0.000 0.433 5043 R N -3.413 117.069 120.500 -0.030 0.000 4.008 5043 R HA 0.058 4.398 4.340 0.000 0.000 0.089 5043 R C 0.828 177.122 176.300 -0.010 0.000 0.486 5043 R CA 0.417 56.506 56.100 -0.018 0.000 0.538 5043 R CB -1.176 29.114 30.300 -0.017 0.000 0.654 5043 R HN 0.362 nan 8.270 nan 0.000 0.337 5044 G N 0.887 109.682 108.800 -0.008 0.000 2.395 5044 G HA2 -0.300 3.660 3.960 0.000 0.000 1.025 5044 G HA3 -0.300 3.660 3.960 0.000 0.000 1.025 5044 G C 0.688 175.588 174.900 -0.000 0.000 1.416 5044 G CA 3.175 48.272 45.100 -0.004 0.000 0.873 5044 G HN 1.315 nan 8.290 nan 0.000 0.525 5045 N N -4.132 114.568 118.700 0.001 0.000 1.997 5045 N HA -0.216 4.524 4.740 0.000 0.000 0.208 5045 N C 0.435 175.948 175.510 0.004 0.000 1.299 5045 N CA 1.221 54.273 53.050 0.004 0.000 3.527 5045 N CB -1.101 37.390 38.487 0.007 0.000 0.748 5045 N HN 0.564 nan 8.380 nan 0.000 0.365 5046 L N 0.000 121.225 121.223 0.003 0.000 2.949 5046 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5046 L CA 0.000 54.842 54.840 0.003 0.000 0.813 5046 L CB 0.000 42.062 42.059 0.004 0.000 0.961 5046 L HN 0.000 nan 8.230 nan 0.000 0.502