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 1vf6_1_C DATA FIRST_RESID 120 DATA SEQUENCE QDPDVEDLFS SLKHIQHTLV DSQSQEDISL LLQLVQNRDF QNAFKIHNAV DATA SEQUENCE T 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.016 176.000 0.027 0.000 1.003 120 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 120 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 121 D N 4.497 124.923 120.400 0.043 0.000 2.317 121 D HA 0.175 4.816 4.640 0.001 0.000 0.234 121 D C -1.517 174.832 176.300 0.082 0.000 1.112 121 D CA -1.889 52.147 54.000 0.059 0.000 0.840 121 D CB 1.539 42.389 40.800 0.084 0.000 1.078 121 D HN 0.224 nan 8.370 nan 0.000 0.486 122 P HA -0.148 nan 4.420 nan 0.000 0.217 122 P C 0.641 178.011 177.300 0.116 0.000 1.148 122 P CA 0.916 64.061 63.100 0.076 0.000 0.828 122 P CB 0.622 32.351 31.700 0.048 0.000 0.783 123 D N -0.320 120.161 120.400 0.134 0.000 2.123 123 D HA -0.065 4.576 4.640 0.001 0.000 0.200 123 D C 2.187 178.737 176.300 0.417 0.000 0.976 123 D CA 0.821 54.956 54.000 0.225 0.000 0.831 123 D CB -0.410 40.448 40.800 0.096 0.000 0.974 123 D HN 0.031 nan 8.370 nan 0.000 0.469 124 V N 2.089 122.242 119.914 0.399 0.000 2.295 124 V HA -0.198 3.923 4.120 0.001 0.000 0.246 124 V C 2.411 178.651 176.094 0.242 0.000 1.049 124 V CA 1.552 64.060 62.300 0.348 0.000 1.024 124 V CB -0.352 31.618 31.823 0.245 0.000 0.648 124 V HN 0.091 nan 8.190 nan 0.000 0.447 125 E N -0.022 120.289 120.200 0.186 0.000 2.110 125 E HA -0.252 4.099 4.350 0.001 0.000 0.193 125 E C 1.930 178.652 176.600 0.203 0.000 0.988 125 E CA 1.668 58.177 56.400 0.181 0.000 0.804 125 E CB -0.442 29.330 29.700 0.119 0.000 0.745 125 E HN 0.767 nan 8.360 nan 0.000 0.458 126 D N 0.181 120.687 120.400 0.176 0.000 2.117 126 D HA -0.148 4.493 4.640 0.001 0.000 0.198 126 D C 1.983 178.371 176.300 0.146 0.000 0.982 126 D CA 0.607 54.694 54.000 0.145 0.000 0.828 126 D CB 0.002 40.882 40.800 0.132 0.000 0.967 126 D HN 0.061 nan 8.370 nan 0.000 0.464 127 L N -0.475 120.858 121.223 0.183 0.000 2.056 127 L HA 0.001 4.342 4.340 0.001 0.000 0.207 127 L C 1.906 178.837 176.870 0.103 0.000 1.078 127 L CA 1.483 56.400 54.840 0.129 0.000 0.749 127 L CB -0.938 41.188 42.059 0.112 0.000 0.901 127 L HN 0.137 nan 8.230 nan 0.000 0.433 128 F N -0.194 119.759 119.950 0.006 0.000 2.102 128 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 128 F C 2.511 178.306 175.800 -0.009 0.000 1.105 128 F CA 1.821 59.810 58.000 -0.019 0.000 1.239 128 F CB -0.540 38.460 39.000 -0.000 0.000 0.991 128 F HN 0.098 nan 8.300 nan 0.000 0.474 129 S N -0.358 115.399 115.700 0.095 0.000 2.368 129 S HA -0.196 4.274 4.470 0.001 0.000 0.225 129 S C 2.194 176.768 174.600 -0.044 0.000 1.030 129 S CA 1.444 59.650 58.200 0.010 0.000 0.999 129 S CB -0.571 62.682 63.200 0.088 0.000 0.844 129 S HN 0.425 nan 8.310 nan 0.000 0.459 130 S N 1.850 117.543 115.700 -0.012 0.000 2.370 130 S HA -0.000 4.470 4.470 0.001 0.000 0.226 130 S C 1.815 176.390 174.600 -0.042 0.000 1.033 130 S CA 1.001 59.203 58.200 0.002 0.000 1.011 130 S CB -0.480 62.729 63.200 0.014 0.000 0.852 130 S HN 0.376 nan 8.310 nan 0.000 0.457 131 L N 1.004 122.139 121.223 -0.146 0.000 2.083 131 L HA -0.103 4.238 4.340 0.001 0.000 0.209 131 L C 2.459 179.129 176.870 -0.334 0.000 1.083 131 L CA 0.965 55.667 54.840 -0.228 0.000 0.752 131 L CB -0.492 41.401 42.059 -0.277 0.000 0.899 131 L HN 0.177 nan 8.230 nan 0.000 0.433 132 K N -0.499 119.632 120.400 -0.447 0.000 2.148 132 K HA -0.214 4.107 4.320 0.001 0.000 0.204 132 K C 2.001 178.302 176.600 -0.497 0.000 1.050 132 K CA 1.400 57.351 56.287 -0.561 0.000 0.942 132 K CB -0.577 31.622 32.500 -0.502 0.000 0.724 132 K HN 0.393 nan 8.250 nan 0.000 0.446 133 H N 1.179 120.091 119.070 -0.263 0.000 2.353 133 H HA 0.017 4.574 4.556 0.001 0.000 0.300 133 H C 1.929 177.180 175.328 -0.128 0.000 1.090 133 H CA 1.711 57.686 56.048 -0.122 0.000 1.327 133 H CB -0.212 29.516 29.762 -0.058 0.000 1.383 133 H HN 0.065 nan 8.280 nan 0.000 0.508 134 I N 0.344 120.712 120.570 -0.337 0.000 2.226 134 I HA -0.281 3.889 4.170 0.001 0.000 0.245 134 I C 2.668 178.603 176.117 -0.304 0.000 1.100 134 I CA 1.729 62.837 61.300 -0.321 0.000 1.374 134 I CB -0.469 37.438 38.000 -0.155 0.000 1.057 134 I HN 0.460 nan 8.210 nan 0.000 0.413 135 Q N 0.543 120.144 119.800 -0.332 0.000 2.170 135 Q HA -0.228 4.113 4.340 0.001 0.000 0.203 135 Q C 1.519 177.395 176.000 -0.207 0.000 0.976 135 Q CA 1.613 57.239 55.803 -0.295 0.000 0.858 135 Q CB -0.048 28.457 28.738 -0.388 0.000 0.907 135 Q HN 0.652 nan 8.270 nan 0.000 0.433 136 H N -1.770 117.191 119.070 -0.182 0.000 2.526 136 H HA 0.133 4.690 4.556 0.001 0.000 0.274 136 H C 0.871 176.093 175.328 -0.176 0.000 0.999 136 H CA 0.385 56.345 56.048 -0.146 0.000 1.157 136 H CB 0.777 30.474 29.762 -0.108 0.000 1.407 136 H HN 0.159 nan 8.280 nan 0.000 0.568 137 T N -0.211 114.250 114.554 -0.155 0.000 3.182 137 T HA 0.175 4.526 4.350 0.001 0.000 0.244 137 T C 0.589 175.228 174.700 -0.102 0.000 0.981 137 T CA -0.161 61.840 62.100 -0.165 0.000 1.182 137 T CB 0.375 69.044 68.868 -0.332 0.000 1.043 137 T HN 0.033 nan 8.240 nan 0.000 0.424 138 L N 3.935 125.089 121.223 -0.115 0.000 2.361 138 L HA 0.289 4.629 4.340 0.001 0.000 0.278 138 L C 1.319 178.155 176.870 -0.057 0.000 1.113 138 L CA -0.348 54.447 54.840 -0.075 0.000 0.849 138 L CB 1.156 43.169 42.059 -0.076 0.000 1.155 138 L HN 0.169 nan 8.230 nan 0.000 0.452 139 V N -1.307 118.583 119.914 -0.039 0.000 3.660 139 V HA 0.057 4.178 4.120 0.001 0.000 0.276 139 V C 0.808 176.887 176.094 -0.026 0.000 1.317 139 V CA -0.317 61.966 62.300 -0.029 0.000 1.097 139 V CB -0.295 31.515 31.823 -0.021 0.000 0.863 139 V HN 0.813 nan 8.190 nan 0.000 0.438 140 D N 1.577 121.960 120.400 -0.028 0.000 2.382 140 D HA 0.002 4.642 4.640 0.001 0.000 0.240 140 D C 1.559 177.844 176.300 -0.026 0.000 1.146 140 D CA 0.782 54.768 54.000 -0.024 0.000 0.897 140 D CB 1.893 42.680 40.800 -0.022 0.000 1.197 140 D HN 0.353 nan 8.370 nan 0.000 0.432 141 S N 1.329 117.016 115.700 -0.022 0.000 2.365 141 S HA -0.302 4.169 4.470 0.001 0.000 0.225 141 S C 1.688 176.273 174.600 -0.025 0.000 1.039 141 S CA 0.919 59.106 58.200 -0.022 0.000 1.033 141 S CB -0.353 62.837 63.200 -0.017 0.000 0.887 141 S HN 0.489 nan 8.310 nan 0.000 0.447 142 Q N 1.315 121.100 119.800 -0.025 0.000 2.084 142 Q HA 0.023 4.364 4.340 0.001 0.000 0.202 142 Q C 2.617 178.596 176.000 -0.035 0.000 0.978 142 Q CA 1.773 57.559 55.803 -0.027 0.000 0.844 142 Q CB -0.974 27.749 28.738 -0.024 0.000 0.898 142 Q HN 0.678 nan 8.270 nan 0.000 0.426 143 S N 0.735 116.412 115.700 -0.038 0.000 2.370 143 S HA -0.152 4.319 4.470 0.001 0.000 0.226 143 S C 1.788 176.353 174.600 -0.058 0.000 1.033 143 S CA 0.928 59.099 58.200 -0.049 0.000 1.011 143 S CB -0.052 63.118 63.200 -0.051 0.000 0.852 143 S HN 0.353 nan 8.310 nan 0.000 0.457 144 Q N 0.830 120.600 119.800 -0.051 0.000 2.124 144 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 144 Q C 2.167 178.136 176.000 -0.051 0.000 0.977 144 Q CA 1.179 56.950 55.803 -0.053 0.000 0.850 144 Q CB -0.324 28.390 28.738 -0.039 0.000 0.901 144 Q HN 0.703 nan 8.270 nan 0.000 0.429 145 E N 0.350 120.525 120.200 -0.043 0.000 2.072 145 E HA -0.154 4.196 4.350 0.001 0.000 0.190 145 E C 1.217 177.788 176.600 -0.048 0.000 0.982 145 E CA 0.821 57.197 56.400 -0.040 0.000 0.803 145 E CB 0.258 29.939 29.700 -0.032 0.000 0.755 145 E HN 0.211 nan 8.360 nan 0.000 0.453 146 D N 0.762 121.131 120.400 -0.051 0.000 2.092 146 D HA -0.184 4.456 4.640 0.001 0.000 0.193 146 D C 1.993 178.248 176.300 -0.074 0.000 0.994 146 D CA 0.896 54.862 54.000 -0.057 0.000 0.828 146 D CB -0.314 40.454 40.800 -0.054 0.000 0.963 146 D HN 0.225 nan 8.370 nan 0.000 0.450 147 I N 0.640 121.158 120.570 -0.086 0.000 2.286 147 I HA -0.232 3.939 4.170 0.001 0.000 0.248 147 I C 2.307 178.357 176.117 -0.112 0.000 1.115 147 I CA 1.077 62.310 61.300 -0.112 0.000 1.392 147 I CB -0.384 37.536 38.000 -0.134 0.000 1.065 147 I HN -0.143 nan 8.210 nan 0.000 0.418 148 S N -0.098 115.549 115.700 -0.088 0.000 2.368 148 S HA -0.200 4.271 4.470 0.001 0.000 0.225 148 S C 2.184 176.744 174.600 -0.067 0.000 1.030 148 S CA 1.727 59.884 58.200 -0.072 0.000 0.999 148 S CB -0.618 62.552 63.200 -0.051 0.000 0.844 148 S HN 0.549 nan 8.310 nan 0.000 0.459 149 L N 0.926 122.108 121.223 -0.068 0.000 2.017 149 L HA 0.024 4.364 4.340 0.001 0.000 0.208 149 L C 2.242 179.052 176.870 -0.099 0.000 1.073 149 L CA 1.502 56.300 54.840 -0.070 0.000 0.745 149 L CB -0.321 41.700 42.059 -0.063 0.000 0.894 149 L HN 0.364 nan 8.230 nan 0.000 0.432 150 L N -0.647 120.506 121.223 -0.117 0.000 2.131 150 L HA -0.234 4.107 4.340 0.001 0.000 0.210 150 L C 2.510 179.278 176.870 -0.170 0.000 1.092 150 L CA 1.107 55.850 54.840 -0.161 0.000 0.759 150 L CB -0.514 41.453 42.059 -0.154 0.000 0.903 150 L HN 0.356 nan 8.230 nan 0.000 0.435 151 L N -0.853 120.298 121.223 -0.121 0.000 2.093 151 L HA -0.214 4.126 4.340 0.001 0.000 0.208 151 L C 2.693 179.558 176.870 -0.008 0.000 1.085 151 L CA 1.175 55.984 54.840 -0.052 0.000 0.755 151 L CB -0.414 41.612 42.059 -0.055 0.000 0.904 151 L HN 0.328 nan 8.230 nan 0.000 0.435 152 Q N -0.388 119.385 119.800 -0.044 0.000 2.050 152 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 152 Q C 2.228 178.177 176.000 -0.085 0.000 0.980 152 Q CA 1.554 57.334 55.803 -0.038 0.000 0.840 152 Q CB -0.323 28.391 28.738 -0.038 0.000 0.898 152 Q HN 0.320 nan 8.270 nan 0.000 0.424 153 L N 0.428 121.554 121.223 -0.161 0.000 1.990 153 L HA -0.184 4.156 4.340 0.001 0.000 0.213 153 L C 2.091 178.680 176.870 -0.469 0.000 1.072 153 L CA 1.722 56.393 54.840 -0.282 0.000 0.755 153 L CB -0.687 41.151 42.059 -0.368 0.000 0.889 153 L HN 0.013 nan 8.230 nan 0.000 0.432 154 V N -0.670 118.935 119.914 -0.514 0.000 2.720 154 V HA -0.237 3.883 4.120 0.001 0.000 0.256 154 V C 2.496 178.551 176.094 -0.066 0.000 1.082 154 V CA 1.644 63.651 62.300 -0.488 0.000 1.101 154 V CB -0.604 31.071 31.823 -0.247 0.000 0.693 154 V HN 0.576 nan 8.190 nan 0.000 0.479 155 Q N 0.225 120.006 119.800 -0.033 0.000 2.354 155 Q HA 0.051 4.392 4.340 0.001 0.000 0.203 155 Q C 1.241 177.258 176.000 0.029 0.000 0.933 155 Q CA 0.206 56.007 55.803 -0.004 0.000 0.901 155 Q CB -0.063 28.679 28.738 0.006 0.000 1.007 155 Q HN 0.678 nan 8.270 nan 0.000 0.495 156 N N 0.765 119.492 118.700 0.046 0.000 2.454 156 N HA -0.092 4.649 4.740 0.001 0.000 0.260 156 N C 0.671 176.260 175.510 0.132 0.000 1.218 156 N CA 0.213 53.311 53.050 0.079 0.000 0.904 156 N CB 0.585 39.119 38.487 0.078 0.000 1.065 156 N HN 0.246 nan 8.380 nan 0.000 0.462 157 R N 3.145 123.694 120.500 0.081 0.000 2.096 157 R HA -0.139 4.201 4.340 0.001 0.000 0.235 157 R C 0.387 176.731 176.300 0.073 0.000 1.127 157 R CA 1.476 57.618 56.100 0.070 0.000 0.968 157 R CB 0.115 30.439 30.300 0.039 0.000 0.861 157 R HN 0.614 nan 8.270 nan 0.000 0.440 158 D N -0.069 120.379 120.400 0.081 0.000 2.117 158 D HA -0.174 4.466 4.640 0.001 0.000 0.198 158 D C 1.526 177.872 176.300 0.077 0.000 0.982 158 D CA 1.053 55.093 54.000 0.067 0.000 0.828 158 D CB -0.397 40.443 40.800 0.065 0.000 0.967 158 D HN 0.217 nan 8.370 nan 0.000 0.464 159 F N 1.717 121.675 119.950 0.013 0.000 2.075 159 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 159 F C 2.314 178.150 175.800 0.059 0.000 1.113 159 F CA 1.588 59.595 58.000 0.012 0.000 1.218 159 F CB -0.336 38.641 39.000 -0.038 0.000 0.984 159 F HN -0.114 nan 8.300 nan 0.000 0.472 160 Q N 0.200 119.992 119.800 -0.013 0.000 2.096 160 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 160 Q C 1.973 177.943 176.000 -0.050 0.000 0.982 160 Q CA 1.655 57.437 55.803 -0.035 0.000 0.850 160 Q CB -0.374 28.438 28.738 0.124 0.000 0.901 160 Q HN 0.490 nan 8.270 nan 0.000 0.422 161 N N 0.434 119.115 118.700 -0.032 0.000 2.120 161 N HA -0.134 4.606 4.740 0.001 0.000 0.188 161 N C 1.641 177.122 175.510 -0.048 0.000 1.024 161 N CA 1.409 54.445 53.050 -0.023 0.000 0.852 161 N CB -0.340 38.144 38.487 -0.007 0.000 1.003 161 N HN 0.231 nan 8.380 nan 0.000 0.424 162 A N 0.527 123.295 122.820 -0.085 0.000 1.898 162 A HA -0.098 4.223 4.320 0.001 0.000 0.216 162 A C 2.103 179.641 177.584 -0.077 0.000 1.181 162 A CA 0.779 52.770 52.037 -0.077 0.000 0.620 162 A CB -0.852 18.097 19.000 -0.085 0.000 0.819 162 A HN 0.234 nan 8.150 nan 0.000 0.442 163 F N 0.996 120.688 119.950 -0.430 0.000 2.075 163 F HA -0.158 4.370 4.527 0.002 0.000 0.297 163 F C 2.186 177.904 175.800 -0.137 0.000 1.113 163 F CA 2.121 59.878 58.000 -0.405 0.000 1.218 163 F CB -0.289 38.251 39.000 -0.766 0.000 0.984 163 F HN 0.145 nan 8.300 nan 0.000 0.472 164 K N 0.185 120.537 120.400 -0.081 0.000 2.032 164 K HA -0.175 4.146 4.320 0.001 0.000 0.209 164 K C 2.160 178.689 176.600 -0.118 0.000 1.048 164 K CA 2.099 58.314 56.287 -0.120 0.000 0.927 164 K CB -0.475 32.007 32.500 -0.030 0.000 0.712 164 K HN 0.330 nan 8.250 nan 0.000 0.441 165 I N 0.343 120.873 120.570 -0.067 0.000 2.226 165 I HA -0.298 3.873 4.170 0.001 0.000 0.245 165 I C 2.603 178.687 176.117 -0.055 0.000 1.100 165 I CA 1.464 62.734 61.300 -0.050 0.000 1.374 165 I CB -0.398 37.588 38.000 -0.023 0.000 1.057 165 I HN 0.263 nan 8.210 nan 0.000 0.413 166 H N 1.671 120.658 119.070 -0.138 0.000 2.290 166 H HA -0.175 4.382 4.556 0.002 0.000 0.298 166 H C 2.078 177.304 175.328 -0.170 0.000 1.087 166 H CA 2.192 58.160 56.048 -0.133 0.000 1.291 166 H CB -0.025 29.662 29.762 -0.126 0.000 1.369 166 H HN 0.209 nan 8.280 nan 0.000 0.492 167 N N 0.350 118.917 118.700 -0.221 0.000 2.166 167 N HA -0.101 4.639 4.740 0.001 0.000 0.186 167 N C 1.889 177.270 175.510 -0.215 0.000 1.019 167 N CA 1.231 54.115 53.050 -0.277 0.000 0.856 167 N CB -0.652 37.614 38.487 -0.368 0.000 0.993 167 N HN 0.543 nan 8.380 nan 0.000 0.426 168 A N 0.209 122.927 122.820 -0.171 0.000 2.121 168 A HA 0.010 4.331 4.320 0.001 0.000 0.218 168 A C 1.966 179.476 177.584 -0.122 0.000 1.154 168 A CA 0.819 52.782 52.037 -0.122 0.000 0.679 168 A CB -0.074 18.872 19.000 -0.091 0.000 0.795 168 A HN 0.131 nan 8.150 nan 0.000 0.458 169 V N -0.091 119.725 119.914 -0.162 0.000 3.660 169 V HA 0.078 4.198 4.120 0.001 0.000 0.276 169 V C 1.128 177.114 176.094 -0.181 0.000 1.317 169 V CA 1.179 63.388 62.300 -0.152 0.000 1.097 169 V CB -0.546 31.192 31.823 -0.142 0.000 0.863 169 V HN 0.725 nan 8.190 nan 0.000 0.438 170 T N 0.000 114.418 114.554 -0.227 0.000 3.816 170 T HA 0.000 4.351 4.350 0.001 0.000 0.228 170 T CA 0.000 61.978 62.100 -0.203 0.000 1.349 170 T CB 0.000 68.683 68.868 -0.308 0.000 0.612 170 T HN 0.000 nan 8.240 nan 0.000 0.658