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 3a0b_1_k DATA FIRST_RESID 5010 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFFALAFVV QAAVGF 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 5010 K HA 0.000 nan 4.320 nan 0.000 0.191 5010 K C 0.000 176.622 176.600 0.036 0.000 0.988 5010 K CA 0.000 56.303 56.287 0.026 0.000 0.838 5010 K CB 0.000 32.510 32.500 0.017 0.000 1.064 5011 L N 3.451 124.703 121.223 0.047 0.000 2.290 5011 L HA 0.443 4.782 4.340 -0.000 0.000 0.284 5011 L C -1.848 175.104 176.870 0.137 0.000 1.078 5011 L CA -1.842 53.035 54.840 0.061 0.000 0.815 5011 L CB 0.845 42.937 42.059 0.056 0.000 1.162 5011 L HN 0.020 nan 8.230 nan 0.000 0.435 5012 P HA -0.148 nan 4.420 nan 0.000 0.235 5012 P C 0.435 177.891 177.300 0.260 0.000 1.068 5012 P CA 0.463 63.730 63.100 0.279 0.000 0.934 5012 P CB 0.078 32.044 31.700 0.444 0.000 0.863 5013 E N 3.260 123.530 120.200 0.117 0.000 2.884 5013 E HA -0.402 3.948 4.350 -0.000 0.000 0.224 5013 E C 1.776 178.381 176.600 0.008 0.000 0.921 5013 E CA 2.670 59.099 56.400 0.047 0.000 1.498 5013 E CB -1.406 28.301 29.700 0.011 0.000 1.476 5013 E HN 0.565 nan 8.360 nan 0.000 0.464 5014 A N 0.003 122.783 122.820 -0.067 0.000 2.139 5014 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 5014 A C 1.815 179.314 177.584 -0.142 0.000 1.159 5014 A CA 1.768 53.720 52.037 -0.143 0.000 0.662 5014 A CB -0.711 18.160 19.000 -0.215 0.000 0.796 5014 A HN 0.394 nan 8.150 nan 0.000 0.463 5015 Y N -0.861 119.440 120.300 0.002 0.000 2.511 5015 Y HA 0.272 4.822 4.550 0.000 0.000 0.279 5015 Y C 2.469 178.343 175.900 -0.044 0.000 1.157 5015 Y CA -0.196 57.941 58.100 0.062 0.000 1.300 5015 Y CB -0.495 38.069 38.460 0.173 0.000 1.052 5015 Y HN 0.320 nan 8.280 nan 0.000 0.529 5016 A N 0.179 123.039 122.820 0.068 0.000 2.093 5016 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 5016 A C 1.930 179.476 177.584 -0.063 0.000 1.162 5016 A CA 1.920 53.963 52.037 0.010 0.000 0.655 5016 A CB -0.846 18.146 19.000 -0.013 0.000 0.805 5016 A HN 0.403 nan 8.150 nan 0.000 0.461 5017 I N -2.049 118.392 120.570 -0.214 0.000 2.617 5017 I HA -0.077 4.092 4.170 -0.000 0.000 0.256 5017 I C 1.526 177.472 176.117 -0.285 0.000 1.167 5017 I CA 0.864 61.965 61.300 -0.331 0.000 1.469 5017 I CB -0.437 37.217 38.000 -0.576 0.000 1.098 5017 I HN 0.286 nan 8.210 nan 0.000 0.436 5018 F N 0.688 120.685 119.950 0.079 0.000 2.664 5018 F HA 0.002 4.528 4.527 -0.000 0.000 0.296 5018 F C 2.081 177.897 175.800 0.026 0.000 1.125 5018 F CA 0.382 58.418 58.000 0.061 0.000 1.444 5018 F CB -1.093 37.964 39.000 0.095 0.000 1.114 5018 F HN 0.290 nan 8.300 nan 0.000 0.576 5019 D N 0.467 120.968 120.400 0.168 0.000 2.219 5019 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 5019 D C -0.889 175.458 176.300 0.078 0.000 0.970 5019 D CA 0.659 54.718 54.000 0.098 0.000 0.851 5019 D CB -1.448 39.388 40.800 0.059 0.000 0.943 5019 D HN 0.098 nan 8.370 nan 0.000 0.488 5020 P HA -0.138 nan 4.420 nan 0.000 0.217 5020 P C 1.405 178.743 177.300 0.062 0.000 1.148 5020 P CA 0.838 63.971 63.100 0.056 0.000 0.828 5020 P CB 0.024 31.754 31.700 0.050 0.000 0.783 5021 L N -1.159 120.122 121.223 0.097 0.000 2.116 5021 L HA 0.027 4.367 4.340 -0.000 0.000 0.200 5021 L C 2.230 179.122 176.870 0.037 0.000 1.084 5021 L CA 1.172 56.054 54.840 0.070 0.000 0.766 5021 L CB -1.320 40.798 42.059 0.097 0.000 0.930 5021 L HN -0.269 nan 8.230 nan 0.000 0.453 5022 V N 0.453 120.392 119.914 0.042 0.000 2.495 5022 V HA -0.381 3.738 4.120 -0.000 0.000 0.260 5022 V C 1.916 178.010 176.094 0.001 0.000 1.097 5022 V CA 2.414 64.716 62.300 0.004 0.000 1.105 5022 V CB -0.627 31.196 31.823 -0.000 0.000 0.678 5022 V HN 0.619 nan 8.190 nan 0.000 0.469 5023 D N -0.808 119.601 120.400 0.015 0.000 2.263 5023 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 5023 D C 1.572 177.871 176.300 -0.001 0.000 0.971 5023 D CA 1.418 55.423 54.000 0.008 0.000 0.867 5023 D CB 0.070 40.879 40.800 0.014 0.000 0.929 5023 D HN 0.489 nan 8.370 nan 0.000 0.492 5024 V N 0.102 120.014 119.914 -0.003 0.000 3.528 5024 V HA 0.104 4.224 4.120 -0.000 0.000 0.294 5024 V C 1.741 177.823 176.094 -0.020 0.000 1.404 5024 V CA -0.073 62.220 62.300 -0.011 0.000 1.065 5024 V CB 0.421 32.238 31.823 -0.010 0.000 0.904 5024 V HN 0.079 nan 8.190 nan 0.000 0.435 5025 L N 2.569 123.779 121.223 -0.021 0.000 1.956 5025 L HA -0.077 4.262 4.340 -0.000 0.000 0.216 5025 L C 0.461 177.314 176.870 -0.028 0.000 1.073 5025 L CA 2.855 57.677 54.840 -0.030 0.000 0.762 5025 L CB -1.235 40.804 42.059 -0.033 0.000 0.889 5025 L HN 0.275 nan 8.230 nan 0.000 0.433 5026 P HA -0.205 nan 4.420 nan 0.000 0.216 5026 P C 1.778 179.070 177.300 -0.014 0.000 1.153 5026 P CA 1.669 64.760 63.100 -0.014 0.000 0.858 5026 P CB -0.283 31.409 31.700 -0.013 0.000 0.789 5027 V N -0.080 119.823 119.914 -0.019 0.000 3.504 5027 V HA -0.118 4.002 4.120 -0.000 0.000 0.273 5027 V C 2.057 178.135 176.094 -0.027 0.000 1.228 5027 V CA 0.591 62.879 62.300 -0.021 0.000 1.189 5027 V CB -1.495 30.314 31.823 -0.022 0.000 0.881 5027 V HN -0.073 nan 8.190 nan 0.000 0.529 5028 I N 1.600 122.150 120.570 -0.033 0.000 2.286 5028 I HA 0.010 4.179 4.170 -0.000 0.000 0.245 5028 I C -0.169 175.907 176.117 -0.068 0.000 1.104 5028 I CA 1.289 62.549 61.300 -0.067 0.000 1.397 5028 I CB -1.854 36.093 38.000 -0.088 0.000 1.072 5028 I HN 0.365 nan 8.210 nan 0.000 0.417 5029 P HA -0.007 nan 4.420 nan 0.000 0.237 5029 P C 1.957 179.341 177.300 0.140 0.000 1.178 5029 P CA 0.559 63.734 63.100 0.126 0.000 0.766 5029 P CB 0.087 31.874 31.700 0.145 0.000 0.876 5030 V N -0.284 119.666 119.914 0.059 0.000 2.407 5030 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 5030 V C 2.371 178.539 176.094 0.123 0.000 1.055 5030 V CA 1.492 63.822 62.300 0.051 0.000 1.049 5030 V CB -1.183 30.632 31.823 -0.014 0.000 0.662 5030 V HN 0.129 nan 8.190 nan 0.000 0.455 5031 L N -1.427 119.829 121.223 0.055 0.000 2.083 5031 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 5031 L C 2.526 179.456 176.870 0.100 0.000 1.083 5031 L CA 1.864 56.717 54.840 0.022 0.000 0.752 5031 L CB -0.855 41.140 42.059 -0.105 0.000 0.899 5031 L HN 0.278 nan 8.230 nan 0.000 0.433 5032 F N -0.046 119.964 119.950 0.101 0.000 2.134 5032 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 5032 F C 2.484 178.367 175.800 0.139 0.000 1.097 5032 F CA 1.084 59.143 58.000 0.099 0.000 1.264 5032 F CB -0.903 38.148 39.000 0.084 0.000 1.001 5032 F HN -0.042 nan 8.300 nan 0.000 0.479 5033 F N 0.509 120.598 119.950 0.233 0.000 2.134 5033 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 5033 F C 2.281 178.165 175.800 0.139 0.000 1.097 5033 F CA 1.391 59.480 58.000 0.149 0.000 1.264 5033 F CB -0.675 38.364 39.000 0.065 0.000 1.001 5033 F HN -0.088 nan 8.300 nan 0.000 0.479 5034 A N 0.467 123.500 122.820 0.355 0.000 1.902 5034 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 5034 A C 2.126 179.818 177.584 0.180 0.000 1.181 5034 A CA 1.693 53.869 52.037 0.230 0.000 0.623 5034 A CB -1.282 17.822 19.000 0.173 0.000 0.818 5034 A HN 0.551 nan 8.150 nan 0.000 0.443 5035 L N -0.290 121.039 121.223 0.175 0.000 2.046 5035 L HA -0.039 4.300 4.340 -0.000 0.000 0.208 5035 L C 2.543 179.490 176.870 0.129 0.000 1.077 5035 L CA 2.256 57.190 54.840 0.156 0.000 0.747 5035 L CB -0.662 41.523 42.059 0.210 0.000 0.896 5035 L HN 0.302 nan 8.230 nan 0.000 0.432 5036 A N -0.898 121.987 122.820 0.109 0.000 1.933 5036 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 5036 A C 2.182 179.796 177.584 0.050 0.000 1.175 5036 A CA 1.980 54.042 52.037 0.043 0.000 0.628 5036 A CB -1.115 17.870 19.000 -0.024 0.000 0.814 5036 A HN 0.525 nan 8.150 nan 0.000 0.444 5037 F N 0.162 120.044 119.950 -0.114 0.000 2.098 5037 F HA -0.164 4.362 4.527 -0.001 0.000 0.294 5037 F C 2.472 178.284 175.800 0.020 0.000 1.107 5037 F CA 1.639 59.618 58.000 -0.035 0.000 1.234 5037 F CB -0.295 38.674 39.000 -0.052 0.000 1.002 5037 F HN 0.063 nan 8.300 nan 0.000 0.472 5038 V N -0.281 119.754 119.914 0.201 0.000 2.236 5038 V HA -0.392 3.727 4.120 -0.000 0.000 0.255 5038 V C 2.218 178.316 176.094 0.007 0.000 1.068 5038 V CA 1.950 64.311 62.300 0.101 0.000 1.044 5038 V CB -1.556 30.317 31.823 0.083 0.000 0.653 5038 V HN 0.228 nan 8.190 nan 0.000 0.448 5039 V N -0.569 119.342 119.914 -0.006 0.000 2.250 5039 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 5039 V C 2.595 178.596 176.094 -0.155 0.000 1.060 5039 V CA 2.277 64.541 62.300 -0.061 0.000 1.030 5039 V CB -0.844 30.957 31.823 -0.036 0.000 0.643 5039 V HN 0.538 nan 8.190 nan 0.000 0.445 5040 Q N -0.713 118.981 119.800 -0.177 0.000 2.515 5040 Q HA -0.087 4.253 4.340 -0.000 0.000 0.215 5040 Q C 2.146 177.598 176.000 -0.914 0.000 0.983 5040 Q CA 1.401 56.997 55.803 -0.344 0.000 0.905 5040 Q CB -0.480 28.238 28.738 -0.034 0.000 0.961 5040 Q HN 0.735 nan 8.270 nan 0.000 0.503 5041 A N -0.284 122.207 122.820 -0.549 0.000 1.984 5041 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 5041 A C 2.117 179.478 177.584 -0.371 0.000 1.173 5041 A CA 0.988 52.709 52.037 -0.528 0.000 0.673 5041 A CB -0.101 18.795 19.000 -0.172 0.000 0.830 5041 A HN 0.295 nan 8.150 nan 0.000 0.453 5042 A N -0.600 122.064 122.820 -0.259 0.000 2.067 5042 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 5042 A C 1.558 179.029 177.584 -0.187 0.000 1.156 5042 A CA 1.462 53.396 52.037 -0.171 0.000 0.683 5042 A CB -0.219 18.716 19.000 -0.109 0.000 0.808 5042 A HN 0.404 nan 8.150 nan 0.000 0.455 5043 V N -0.836 118.924 119.914 -0.257 0.000 3.542 5043 V HA 0.272 4.392 4.120 -0.000 0.000 0.296 5043 V C 1.785 177.712 176.094 -0.278 0.000 1.364 5043 V CA 0.468 62.641 62.300 -0.211 0.000 1.118 5043 V CB -0.744 30.979 31.823 -0.166 0.000 0.972 5043 V HN 0.794 nan 8.190 nan 0.000 0.430 5044 G N 0.960 109.494 108.800 -0.442 0.000 2.256 5044 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.279 5044 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.279 5044 G C 0.303 174.987 174.900 -0.361 0.000 0.998 5044 G CA 0.813 45.634 45.100 -0.465 0.000 0.720 5044 G HN 0.548 nan 8.290 nan 0.000 0.521 5045 F N 0.000 119.907 119.950 -0.072 0.000 2.286 5045 F HA 0.000 4.527 4.527 0.001 0.000 0.279 5045 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 5045 F CB 0.000 38.945 39.000 -0.091 0.000 1.145 5045 F HN 0.000 nan 8.300 nan 0.000 0.574