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 1mzw_1_B DATA FIRST_RESID 106 DATA SEQUENCE EVKASLRALG EPITLFGEGP AERRERLRNI L 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 106 E HA 0.000 nan 4.350 nan 0.000 0.291 106 E C 0.000 176.599 176.600 -0.002 0.000 1.382 106 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 106 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 107 V N 2.123 122.035 119.914 -0.003 0.000 2.252 107 V HA -0.292 3.828 4.120 0.000 0.000 0.249 107 V C 2.554 178.647 176.094 -0.002 0.000 1.056 107 V CA 2.621 64.919 62.300 -0.002 0.000 1.022 107 V CB -0.517 31.304 31.823 -0.003 0.000 0.641 107 V HN 0.852 nan 8.190 nan 0.000 0.445 108 K N 0.256 120.654 120.400 -0.002 0.000 2.032 108 K HA -0.177 4.143 4.320 0.000 0.000 0.209 108 K C 2.308 178.907 176.600 -0.000 0.000 1.048 108 K CA 1.651 57.937 56.287 -0.002 0.000 0.927 108 K CB -0.518 31.980 32.500 -0.003 0.000 0.712 108 K HN 0.482 nan 8.250 nan 0.000 0.441 109 A N 0.934 123.753 122.820 -0.001 0.000 1.972 109 A HA -0.143 4.177 4.320 0.000 0.000 0.219 109 A C 2.165 179.750 177.584 0.001 0.000 1.169 109 A CA 1.781 53.818 52.037 0.000 0.000 0.635 109 A CB -0.394 18.605 19.000 -0.000 0.000 0.810 109 A HN 0.186 nan 8.150 nan 0.000 0.446 110 S N -0.110 115.590 115.700 0.000 0.000 2.355 110 S HA -0.048 4.422 4.470 0.000 0.000 0.222 110 S C 1.804 176.405 174.600 0.002 0.000 1.031 110 S CA 1.327 59.528 58.200 0.001 0.000 0.993 110 S CB -0.432 62.768 63.200 0.000 0.000 0.859 110 S HN 0.517 nan 8.310 nan 0.000 0.453 111 L N 1.061 122.286 121.223 0.002 0.000 2.083 111 L HA -0.078 4.262 4.340 0.000 0.000 0.209 111 L C 2.730 179.602 176.870 0.003 0.000 1.083 111 L CA 1.164 56.006 54.840 0.003 0.000 0.752 111 L CB -0.374 41.687 42.059 0.003 0.000 0.899 111 L HN 0.240 nan 8.230 nan 0.000 0.433 112 R N 0.255 120.757 120.500 0.003 0.000 2.075 112 R HA -0.152 4.188 4.340 0.000 0.000 0.232 112 R C 2.313 178.614 176.300 0.003 0.000 1.126 112 R CA 1.355 57.457 56.100 0.003 0.000 0.963 112 R CB -0.237 30.064 30.300 0.003 0.000 0.858 112 R HN 0.330 nan 8.270 nan 0.000 0.435 113 A N 0.577 123.398 122.820 0.002 0.000 2.070 113 A HA -0.069 4.251 4.320 0.000 0.000 0.220 113 A C 1.800 179.385 177.584 0.002 0.000 1.159 113 A CA 0.971 53.009 52.037 0.002 0.000 0.656 113 A CB -0.203 18.798 19.000 0.002 0.000 0.800 113 A HN 0.349 nan 8.150 nan 0.000 0.453 114 L N -1.284 119.940 121.223 0.003 0.000 2.700 114 L HA 0.236 4.577 4.340 0.000 0.000 0.234 114 L C 1.527 178.399 176.870 0.004 0.000 1.156 114 L CA 0.362 55.203 54.840 0.003 0.000 0.946 114 L CB -0.203 41.858 42.059 0.003 0.000 1.216 114 L HN 0.529 nan 8.230 nan 0.000 0.493 115 G N 0.260 109.062 108.800 0.004 0.000 2.168 115 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 115 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 115 G C 0.191 175.095 174.900 0.006 0.000 0.997 115 G CA 0.181 45.284 45.100 0.005 0.000 0.708 115 G HN 0.359 nan 8.290 nan 0.000 0.520 116 E N 0.225 120.429 120.200 0.006 0.000 2.250 116 E HA 0.432 4.782 4.350 0.000 0.000 0.269 116 E C -2.247 174.358 176.600 0.009 0.000 1.018 116 E CA -2.081 54.324 56.400 0.007 0.000 0.873 116 E CB 0.738 30.442 29.700 0.007 0.000 1.134 116 E HN 0.094 nan 8.360 nan 0.000 0.403 117 P HA 0.053 nan 4.420 nan 0.000 0.268 117 P C 0.854 178.161 177.300 0.011 0.000 1.205 117 P CA 0.200 63.309 63.100 0.014 0.000 0.771 117 P CB 0.341 32.053 31.700 0.020 0.000 0.858 118 I N -1.100 119.476 120.570 0.010 0.000 2.876 118 I HA 0.109 4.279 4.170 0.000 0.000 0.264 118 I C -0.106 176.014 176.117 0.004 0.000 1.204 118 I CA 0.777 62.080 61.300 0.005 0.000 1.485 118 I CB -0.042 37.960 38.000 0.003 0.000 1.103 118 I HN 0.085 nan 8.210 nan 0.000 0.446 119 T N 2.698 117.257 114.554 0.009 0.000 3.172 119 T HA 0.533 4.883 4.350 0.000 0.000 0.320 119 T C -0.543 174.171 174.700 0.024 0.000 1.085 119 T CA -0.476 61.627 62.100 0.006 0.000 1.052 119 T CB 2.380 71.245 68.868 -0.006 0.000 1.107 119 T HN 0.042 nan 8.240 nan 0.000 0.458 120 L N 2.135 123.375 121.223 0.029 0.000 2.375 120 L HA 0.592 4.933 4.340 0.000 0.000 0.268 120 L C 0.321 177.242 176.870 0.086 0.000 1.058 120 L CA -1.132 53.748 54.840 0.067 0.000 0.803 120 L CB 0.690 42.787 42.059 0.063 0.000 1.212 120 L HN 0.639 nan 8.230 nan 0.000 0.451 121 F N 1.710 121.660 119.950 -0.000 0.000 2.604 121 F HA 0.141 4.668 4.527 -0.000 0.000 0.393 121 F C 1.296 177.096 175.800 -0.000 0.000 1.043 121 F CA 1.205 59.205 58.000 -0.000 0.000 1.227 121 F CB 0.227 39.227 39.000 -0.000 0.000 1.016 121 F HN 0.701 nan 8.300 nan 0.000 0.556 122 G N 3.820 112.190 108.800 -0.717 0.000 2.180 122 G HA2 -0.372 3.589 3.960 0.000 0.000 0.263 122 G HA3 -0.372 3.589 3.960 0.000 0.000 0.263 122 G C 0.295 175.083 174.900 -0.187 0.000 0.989 122 G CA 0.407 45.208 45.100 -0.498 0.000 0.692 122 G HN 0.859 nan 8.290 nan 0.000 0.526 123 E N 0.460 120.591 120.200 -0.115 0.000 2.360 123 E HA 0.488 4.838 4.350 0.000 0.000 0.269 123 E C 1.155 177.719 176.600 -0.059 0.000 1.022 123 E CA 0.204 56.572 56.400 -0.053 0.000 0.887 123 E CB 0.186 29.873 29.700 -0.021 0.000 0.990 123 E HN 0.375 nan 8.360 nan 0.000 0.426 124 G N 3.908 112.683 108.800 -0.041 0.000 2.511 124 G HA2 0.254 4.214 3.960 0.000 0.000 0.316 124 G HA3 0.254 4.214 3.960 0.000 0.000 0.316 124 G C -1.937 172.948 174.900 -0.025 0.000 1.210 124 G CA -1.203 43.875 45.100 -0.037 0.000 0.969 124 G HN 0.443 nan 8.290 nan 0.000 0.492 125 P HA -0.154 nan 4.420 nan 0.000 0.214 125 P C 2.188 179.481 177.300 -0.012 0.000 1.163 125 P CA 2.398 65.488 63.100 -0.016 0.000 0.889 125 P CB 0.164 31.855 31.700 -0.015 0.000 0.790 126 A N -0.142 122.672 122.820 -0.011 0.000 1.908 126 A HA -0.261 4.060 4.320 0.000 0.000 0.218 126 A C 2.133 179.713 177.584 -0.006 0.000 1.181 126 A CA 1.892 53.925 52.037 -0.007 0.000 0.627 126 A CB -1.284 17.712 19.000 -0.007 0.000 0.818 126 A HN 0.216 nan 8.150 nan 0.000 0.445 127 E N -0.883 119.313 120.200 -0.007 0.000 2.077 127 E HA -0.196 4.154 4.350 0.000 0.000 0.193 127 E C 2.322 178.920 176.600 -0.002 0.000 0.989 127 E CA 1.039 57.437 56.400 -0.003 0.000 0.800 127 E CB -0.206 29.492 29.700 -0.004 0.000 0.746 127 E HN 0.580 nan 8.360 nan 0.000 0.452 128 R N 1.210 121.707 120.500 -0.005 0.000 2.081 128 R HA -0.121 4.219 4.340 0.000 0.000 0.235 128 R C 2.298 178.597 176.300 -0.002 0.000 1.131 128 R CA 1.251 57.349 56.100 -0.004 0.000 0.960 128 R CB 0.006 30.302 30.300 -0.007 0.000 0.856 128 R HN 0.051 nan 8.270 nan 0.000 0.436 129 R N 0.041 120.539 120.500 -0.003 0.000 2.083 129 R HA -0.175 4.165 4.340 0.000 0.000 0.237 129 R C 2.258 178.557 176.300 -0.001 0.000 1.137 129 R CA 1.802 57.900 56.100 -0.002 0.000 0.951 129 R CB -0.273 30.025 30.300 -0.003 0.000 0.851 129 R HN 0.172 nan 8.270 nan 0.000 0.434 130 E N 0.719 120.918 120.200 -0.000 0.000 2.110 130 E HA -0.204 4.146 4.350 0.000 0.000 0.193 130 E C 1.878 178.480 176.600 0.002 0.000 0.988 130 E CA 1.438 57.838 56.400 0.001 0.000 0.804 130 E CB -0.072 29.629 29.700 0.001 0.000 0.745 130 E HN 0.130 nan 8.360 nan 0.000 0.458 131 R N -0.454 120.048 120.500 0.003 0.000 2.081 131 R HA -0.138 4.202 4.340 0.000 0.000 0.235 131 R C 2.311 178.613 176.300 0.004 0.000 1.131 131 R CA 1.504 57.607 56.100 0.005 0.000 0.960 131 R CB -0.438 29.866 30.300 0.006 0.000 0.856 131 R HN 0.322 nan 8.270 nan 0.000 0.436 132 L N 0.957 122.182 121.223 0.003 0.000 2.056 132 L HA -0.077 4.263 4.340 0.000 0.000 0.207 132 L C 2.365 179.237 176.870 0.002 0.000 1.078 132 L CA 1.713 56.554 54.840 0.002 0.000 0.749 132 L CB -0.562 41.498 42.059 0.001 0.000 0.901 132 L HN 0.113 nan 8.230 nan 0.000 0.433 133 R N -0.395 120.106 120.500 0.001 0.000 2.105 133 R HA -0.171 4.169 4.340 0.000 0.000 0.239 133 R C 1.780 178.081 176.300 0.002 0.000 1.135 133 R CA 1.627 57.728 56.100 0.001 0.000 0.967 133 R CB -0.250 30.050 30.300 0.001 0.000 0.861 133 R HN 0.525 nan 8.270 nan 0.000 0.442 134 N N 0.252 118.953 118.700 0.002 0.000 2.457 134 N HA -0.067 4.673 4.740 0.000 0.000 0.180 134 N C 1.648 177.160 175.510 0.003 0.000 1.050 134 N CA 0.829 53.881 53.050 0.003 0.000 0.906 134 N CB 0.116 38.605 38.487 0.003 0.000 0.968 134 N HN 0.350 nan 8.380 nan 0.000 0.445 135 I N 0.566 121.138 120.570 0.003 0.000 2.585 135 I HA -0.034 4.136 4.170 0.000 0.000 0.254 135 I C 1.076 177.195 176.117 0.002 0.000 1.129 135 I CA 0.203 61.505 61.300 0.003 0.000 1.455 135 I CB 0.025 38.027 38.000 0.003 0.000 1.111 135 I HN -0.059 nan 8.210 nan 0.000 0.433 136 L N 0.000 121.224 121.223 0.002 0.000 2.949 136 L HA 0.000 4.340 4.340 0.000 0.000 0.249 136 L CA 0.000 54.841 54.840 0.002 0.000 0.813 136 L CB 0.000 42.060 42.059 0.001 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502