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 2jwa_1_B DATA FIRST_RESID 141 DATA SEQUENCE GCPAEQRASP LTSIISAVVG ILLVVVLGVV FGILIKRRQQ KIRK 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 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 141 G C 0.000 174.900 174.900 -0.001 0.000 0.946 141 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 142 C N 2.796 122.095 119.300 -0.001 0.000 3.273 142 C HA 0.427 4.886 4.460 -0.001 0.000 0.227 142 C C -2.081 172.909 174.990 -0.001 0.000 1.409 142 C CA -3.165 55.852 59.018 -0.001 0.000 1.516 142 C CB 1.195 28.935 27.740 -0.001 0.000 1.853 142 C HN -0.212 8.017 8.230 -0.001 0.000 0.472 143 P HA 0.022 4.442 4.420 -0.001 0.000 0.268 143 P C -1.410 175.889 177.300 -0.001 0.000 1.282 143 P CA 0.590 63.690 63.100 -0.001 0.000 0.880 143 P CB -0.690 31.010 31.700 -0.001 0.000 0.971 144 A N 4.082 126.902 122.820 -0.001 0.000 2.491 144 A HA 0.161 4.481 4.320 -0.001 0.000 0.293 144 A C -1.227 176.357 177.584 -0.001 0.000 1.047 144 A CA 0.074 52.111 52.037 -0.001 0.000 0.735 144 A CB 2.027 21.027 19.000 -0.001 0.000 1.281 144 A HN -0.236 7.913 8.150 -0.001 0.000 0.398 145 E N 1.768 121.967 120.200 -0.001 0.000 2.496 145 E HA 0.049 4.399 4.350 -0.001 0.000 0.202 145 E C -0.361 176.239 176.600 -0.001 0.000 1.021 145 E CA -0.499 55.901 56.400 -0.001 0.000 1.015 145 E CB 0.186 29.885 29.700 -0.001 0.000 1.102 145 E HN 0.330 8.689 8.360 -0.001 0.000 0.452 146 Q N -1.246 118.553 119.800 -0.001 0.000 2.873 146 Q HA -0.268 4.071 4.340 -0.001 0.000 0.029 146 Q C -1.504 174.495 176.000 -0.001 0.000 1.603 146 Q CA 1.028 56.830 55.803 -0.001 0.000 0.223 146 Q CB 0.497 29.234 28.738 -0.001 0.000 2.716 146 Q HN -0.259 7.923 8.270 -0.001 0.087 0.315 147 R N -0.330 120.170 120.500 -0.001 0.000 2.950 147 R HA 0.215 4.554 4.340 -0.001 0.000 0.253 147 R C -1.308 174.991 176.300 -0.001 0.000 1.168 147 R CA -0.801 55.298 56.100 -0.001 0.000 1.014 147 R CB 1.521 31.820 30.300 -0.001 0.000 1.228 147 R HN 0.178 8.447 8.270 -0.001 0.000 0.487 148 A N 0.102 122.922 122.820 -0.001 0.000 2.604 148 A HA 0.157 4.476 4.320 -0.001 0.000 0.206 148 A C -1.114 176.470 177.584 -0.001 0.000 1.959 148 A CA 0.159 52.195 52.037 -0.001 0.000 1.535 148 A CB -0.232 18.767 19.000 -0.001 0.000 0.924 148 A HN 0.454 8.603 8.150 -0.001 0.000 0.640 149 S N 1.177 116.877 115.700 -0.001 0.000 2.652 149 S HA 0.420 4.889 4.470 -0.001 0.000 0.270 149 S C -0.687 173.913 174.600 -0.001 0.000 1.243 149 S CA -2.748 55.452 58.200 -0.001 0.000 0.999 149 S CB -0.217 62.982 63.200 -0.001 0.000 0.973 149 S HN -0.328 7.981 8.310 -0.001 0.000 0.544 150 P HA -0.052 4.368 4.420 -0.001 0.000 0.216 150 P C 1.302 178.602 177.300 -0.001 0.000 1.153 150 P CA 1.922 65.021 63.100 -0.001 0.000 0.844 150 P CB 0.305 32.004 31.700 -0.001 0.000 0.787 151 L N -2.406 118.816 121.223 -0.001 0.000 2.189 151 L HA -0.288 4.051 4.340 -0.001 0.000 0.214 151 L C 1.862 178.732 176.870 -0.001 0.000 1.097 151 L CA 2.981 57.820 54.840 -0.001 0.000 0.764 151 L CB -0.775 41.283 42.059 -0.001 0.000 0.900 151 L HN -0.005 8.225 8.230 -0.001 0.000 0.436 152 T N -0.110 114.443 114.554 -0.001 0.000 2.833 152 T HA -0.422 3.927 4.350 -0.001 0.000 0.269 152 T C 2.145 176.844 174.700 -0.001 0.000 1.054 152 T CA 5.005 67.104 62.100 -0.001 0.000 1.135 152 T CB -0.476 68.391 68.868 -0.001 0.000 0.869 152 T HN -0.528 7.680 8.240 -0.001 0.031 0.466 153 S N 2.657 118.356 115.700 -0.001 0.000 2.338 153 S HA -0.285 4.184 4.470 -0.002 0.000 0.218 153 S C 1.672 176.271 174.600 -0.001 0.000 1.032 153 S CA 3.467 61.666 58.200 -0.001 0.000 0.999 153 S CB -0.132 63.067 63.200 -0.001 0.000 0.905 153 S HN -0.212 7.956 8.310 -0.001 0.141 0.439 154 I N 1.411 121.980 120.570 -0.001 0.000 2.194 154 I HA -0.455 3.714 4.170 -0.001 0.000 0.246 154 I C 1.961 178.078 176.117 -0.001 0.000 1.093 154 I CA 2.947 64.247 61.300 -0.001 0.000 1.355 154 I CB -1.025 36.974 38.000 -0.001 0.000 1.046 154 I HN -0.824 7.386 8.210 -0.001 0.000 0.413 155 I N -1.378 119.191 120.570 -0.001 0.000 2.252 155 I HA -0.552 3.618 4.170 -0.001 0.000 0.245 155 I C 1.849 177.965 176.117 -0.001 0.000 1.102 155 I CA 4.405 65.704 61.300 -0.001 0.000 1.385 155 I CB -0.449 37.550 38.000 -0.001 0.000 1.064 155 I HN -0.198 8.007 8.210 -0.001 0.004 0.414 156 S N 0.575 116.274 115.700 -0.002 0.000 2.368 156 S HA -0.370 4.099 4.470 -0.002 0.000 0.225 156 S C 1.934 176.532 174.600 -0.002 0.000 1.030 156 S CA 3.560 61.759 58.200 -0.002 0.000 0.999 156 S CB -0.374 62.824 63.200 -0.002 0.000 0.844 156 S HN -0.058 8.077 8.310 -0.002 0.174 0.459 157 A N 1.715 124.534 122.820 -0.002 0.000 1.877 157 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 157 A C 1.829 179.412 177.584 -0.002 0.000 1.186 157 A CA 2.922 54.958 52.037 -0.002 0.000 0.620 157 A CB -0.764 18.235 19.000 -0.002 0.000 0.822 157 A HN 0.438 8.587 8.150 -0.002 0.000 0.443 158 V N -0.769 119.144 119.914 -0.001 0.000 2.324 158 V HA -0.521 3.599 4.120 -0.000 0.000 0.250 158 V C 2.264 178.357 176.094 -0.001 0.000 1.060 158 V CA 4.424 66.724 62.300 -0.001 0.000 1.042 158 V CB -0.765 31.058 31.823 -0.000 0.000 0.650 158 V HN -0.298 7.891 8.190 -0.001 0.000 0.450 159 V N -0.719 119.194 119.914 -0.002 0.000 2.295 159 V HA -0.454 3.666 4.120 -0.001 0.000 0.246 159 V C 2.186 178.279 176.094 -0.003 0.000 1.049 159 V CA 4.699 66.998 62.300 -0.002 0.000 1.024 159 V CB -1.064 30.758 31.823 -0.002 0.000 0.648 159 V HN -0.156 8.033 8.190 -0.002 0.000 0.447 160 G N -0.491 108.307 108.800 -0.004 0.000 2.421 160 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.216 160 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.216 160 G C 1.452 176.349 174.900 -0.005 0.000 1.171 160 G CA 2.241 47.338 45.100 -0.005 0.000 0.775 160 G HN -0.432 7.856 8.290 -0.003 0.000 0.543 161 I N 2.074 122.642 120.570 -0.003 0.000 2.394 161 I HA -0.443 3.726 4.170 -0.003 0.000 0.251 161 I C 1.442 177.559 176.117 -0.001 0.000 1.136 161 I CA 3.251 64.550 61.300 -0.002 0.000 1.425 161 I CB -0.032 37.968 38.000 -0.001 0.000 1.079 161 I HN 0.210 8.419 8.210 -0.003 0.000 0.425 162 L N 0.419 121.642 121.223 -0.000 0.000 2.044 162 L HA -0.295 4.047 4.340 0.003 0.000 0.205 162 L C 1.555 178.426 176.870 0.001 0.000 1.075 162 L CA 3.672 58.513 54.840 0.001 0.000 0.747 162 L CB -0.005 42.055 42.059 0.001 0.000 0.903 162 L HN -0.129 7.984 8.230 -0.001 0.117 0.435 163 L N -1.614 119.608 121.223 -0.002 0.000 2.083 163 L HA -0.328 4.011 4.340 -0.001 0.000 0.209 163 L C 1.977 178.844 176.870 -0.005 0.000 1.083 163 L CA 3.375 58.213 54.840 -0.003 0.000 0.752 163 L CB -0.400 41.655 42.059 -0.007 0.000 0.899 163 L HN -0.239 7.990 8.230 -0.003 0.000 0.433 164 V N -0.629 119.281 119.914 -0.006 0.000 2.237 164 V HA -0.475 3.635 4.120 -0.016 0.000 0.245 164 V C 1.976 178.071 176.094 0.001 0.000 1.046 164 V CA 3.716 66.012 62.300 -0.008 0.000 1.007 164 V CB -1.091 30.727 31.823 -0.008 0.000 0.638 164 V HN -0.432 7.743 8.190 -0.006 0.012 0.445 165 V N -0.450 119.467 119.914 0.005 0.000 2.282 165 V HA -0.510 3.619 4.120 0.015 0.000 0.249 165 V C 2.110 178.215 176.094 0.018 0.000 1.057 165 V CA 4.161 66.468 62.300 0.012 0.000 1.032 165 V CB -0.867 30.962 31.823 0.010 0.000 0.645 165 V HN -0.572 7.619 8.190 0.003 0.000 0.447 166 V N -0.988 118.935 119.914 0.014 0.000 2.392 166 V HA -0.526 3.606 4.120 0.021 0.000 0.249 166 V C 2.011 178.121 176.094 0.027 0.000 1.059 166 V CA 4.326 66.637 62.300 0.019 0.000 1.051 166 V CB -0.458 31.372 31.823 0.013 0.000 0.658 166 V HN -0.535 7.661 8.190 0.009 0.000 0.455 167 L N -0.416 120.818 121.223 0.019 0.000 2.017 167 L HA -0.268 4.089 4.340 0.027 0.000 0.208 167 L C 2.102 179.008 176.870 0.060 0.000 1.073 167 L CA 2.714 57.566 54.840 0.021 0.000 0.745 167 L CB -1.335 40.712 42.059 -0.020 0.000 0.894 167 L HN -0.373 7.757 8.230 0.009 0.105 0.432 168 G N -1.591 107.241 108.800 0.054 0.000 2.440 168 G HA2 -0.387 3.654 3.960 0.135 0.000 0.218 168 G HA3 -0.387 3.614 3.960 0.069 0.000 0.218 168 G C 1.444 176.412 174.900 0.113 0.000 1.154 168 G CA 2.523 47.681 45.100 0.095 0.000 0.767 168 G HN 0.030 8.338 8.290 0.030 0.000 0.552 169 V N 3.205 123.162 119.914 0.072 0.000 2.287 169 V HA -0.495 3.655 4.120 0.050 0.000 0.248 169 V C 1.883 178.018 176.094 0.069 0.000 1.053 169 V CA 3.937 66.271 62.300 0.057 0.000 1.027 169 V CB -0.233 31.613 31.823 0.037 0.000 0.646 169 V HN -0.302 7.921 8.190 0.055 0.000 0.447 170 V N -0.112 119.852 119.914 0.083 0.000 2.255 170 V HA -0.598 3.557 4.120 0.060 0.000 0.247 170 V C 1.738 177.916 176.094 0.139 0.000 1.051 170 V CA 4.406 66.761 62.300 0.091 0.000 1.018 170 V CB -0.226 31.651 31.823 0.089 0.000 0.641 170 V HN -0.587 7.649 8.190 0.076 0.000 0.445 171 F N 0.115 120.065 119.950 -0.000 0.000 2.065 171 F HA -0.419 4.108 4.527 -0.000 0.000 0.298 171 F C 1.815 177.615 175.800 -0.000 0.000 1.112 171 F CA 3.384 61.384 58.000 -0.000 0.000 1.212 171 F CB -0.544 38.456 39.000 -0.000 0.000 0.975 171 F HN 0.286 8.759 8.300 0.287 0.000 0.476 172 G N -1.168 107.661 108.800 0.048 0.000 2.514 172 G HA2 -0.455 3.429 3.960 -0.127 0.000 0.217 172 G HA3 -0.455 3.507 3.960 0.003 0.000 0.217 172 G C 1.396 176.245 174.900 -0.085 0.000 1.198 172 G CA 2.339 47.406 45.100 -0.055 0.000 0.780 172 G HN 0.124 8.520 8.290 0.175 0.000 0.565 173 I N 2.382 122.932 120.570 -0.033 0.000 2.264 173 I HA -0.559 3.589 4.170 -0.036 0.000 0.248 173 I C 1.761 177.843 176.117 -0.057 0.000 1.111 173 I CA 3.602 64.881 61.300 -0.034 0.000 1.382 173 I CB -0.232 37.764 38.000 -0.007 0.000 1.060 173 I HN -0.253 7.958 8.210 0.002 0.000 0.418 174 L N -0.385 120.799 121.223 -0.066 0.000 1.970 174 L HA -0.479 3.835 4.340 -0.044 0.000 0.212 174 L C 2.135 178.923 176.870 -0.138 0.000 1.071 174 L CA 3.766 58.558 54.840 -0.079 0.000 0.751 174 L CB -0.343 41.688 42.059 -0.048 0.000 0.889 174 L HN 0.095 8.114 8.230 -0.043 0.185 0.432 175 I N -2.290 118.125 120.570 -0.259 0.000 2.335 175 I HA -0.576 3.458 4.170 -0.226 0.000 0.251 175 I C 2.380 178.405 176.117 -0.153 0.000 1.129 175 I CA 3.891 65.033 61.300 -0.263 0.000 1.402 175 I CB -0.569 37.180 38.000 -0.418 0.000 1.069 175 I HN 0.193 8.190 8.210 -0.355 0.000 0.424 176 K N -0.372 119.953 120.400 -0.125 0.000 2.001 176 K HA -0.336 3.939 4.320 -0.076 0.000 0.208 176 K C 2.077 178.642 176.600 -0.058 0.000 1.048 176 K CA 3.343 59.583 56.287 -0.078 0.000 0.932 176 K CB -0.088 32.376 32.500 -0.060 0.000 0.715 176 K HN -0.215 7.839 8.250 -0.138 0.112 0.437 177 R N -2.603 117.865 120.500 -0.053 0.000 2.073 177 R HA -0.187 4.134 4.340 -0.031 0.000 0.234 177 R C 2.378 178.655 176.300 -0.038 0.000 1.134 177 R CA 2.058 58.135 56.100 -0.038 0.000 0.952 177 R CB -0.095 30.187 30.300 -0.030 0.000 0.850 177 R HN -0.136 8.098 8.270 -0.060 0.000 0.433 178 R N -3.801 116.670 120.500 -0.049 0.000 2.152 178 R HA -0.164 4.157 4.340 -0.031 0.000 0.232 178 R C 0.092 176.367 176.300 -0.042 0.000 1.117 178 R CA 1.120 57.194 56.100 -0.043 0.000 0.981 178 R CB 0.240 30.509 30.300 -0.052 0.000 0.870 178 R HN -0.167 8.066 8.270 -0.061 0.000 0.451 179 Q N -3.443 116.326 119.800 -0.051 0.000 0.461 179 Q HA -0.368 3.943 4.340 -0.049 0.000 0.354 179 Q C -0.443 175.533 176.000 -0.040 0.000 1.083 179 Q CA 0.908 56.685 55.803 -0.043 0.000 0.268 179 Q CB -0.616 28.104 28.738 -0.031 0.000 5.584 179 Q HN -0.450 7.652 8.270 -0.061 0.131 0.327 180 Q N 0.086 119.867 119.800 -0.032 0.000 2.624 180 Q HA -0.107 4.216 4.340 -0.029 0.000 0.256 180 Q C -0.588 175.400 176.000 -0.021 0.000 1.119 180 Q CA 1.014 56.801 55.803 -0.026 0.000 0.995 180 Q CB 0.615 29.341 28.738 -0.020 0.000 1.318 180 Q HN 0.186 8.438 8.270 -0.030 0.000 0.534 181 K N -1.855 118.535 120.400 -0.016 0.000 5.910 181 K HA -0.232 4.083 4.320 -0.009 0.000 0.496 181 K C -1.116 175.476 176.600 -0.013 0.000 1.222 181 K CA 0.730 57.010 56.287 -0.012 0.000 1.422 181 K CB -1.011 31.483 32.500 -0.010 0.000 1.780 181 K HN 0.197 8.438 8.250 -0.016 0.000 0.384 182 I N 1.825 122.389 120.570 -0.011 0.000 2.779 182 I HA 0.143 4.306 4.170 -0.012 0.000 0.294 182 I C -0.867 175.249 176.117 -0.002 0.000 1.241 182 I CA -0.106 61.188 61.300 -0.010 0.000 1.069 182 I CB -0.735 37.257 38.000 -0.014 0.000 1.772 182 I HN 0.259 8.463 8.210 -0.009 0.000 0.582 183 R N 1.965 122.464 120.500 -0.001 0.000 2.937 183 R HA 0.138 4.480 4.340 0.003 0.000 0.195 183 R C -1.493 174.807 176.300 0.001 0.000 1.522 183 R CA -0.361 55.740 56.100 0.002 0.000 0.947 183 R CB 0.187 30.489 30.300 0.003 0.000 1.503 183 R HN -0.193 8.075 8.270 -0.004 0.000 0.491 184 K N 0.000 120.400 120.400 0.000 0.000 0.000 184 K HA 0.000 4.320 4.320 0.000 0.000 0.000 184 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 184 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 184 K HN 0.000 8.250 8.250 0.001 0.000 0.000