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 3ixs_1_L DATA FIRST_RESID 145 DATA SEQUENCE RPRLKNVDRS TAQQLAVTVG NVTVIITDFK EK 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 145 R HA 0.000 nan 4.340 nan 0.000 0.208 145 R C 0.000 176.300 176.300 0.000 0.000 0.893 145 R CA 0.000 56.102 56.100 0.003 0.000 0.921 145 R CB 0.000 30.302 30.300 0.004 0.000 0.687 146 P HA 0.160 nan 4.420 nan 0.000 0.267 146 P C -0.626 176.669 177.300 -0.008 0.000 1.205 146 P CA 0.027 63.123 63.100 -0.005 0.000 0.765 146 P CB 0.618 32.316 31.700 -0.004 0.000 0.828 147 R N 1.581 122.069 120.500 -0.019 0.000 2.828 147 R HA 0.536 4.876 4.340 0.000 0.000 0.264 147 R C -0.213 176.058 176.300 -0.048 0.000 1.022 147 R CA -1.180 54.900 56.100 -0.033 0.000 1.021 147 R CB 1.020 31.293 30.300 -0.046 0.000 1.163 147 R HN 0.380 nan 8.270 nan 0.000 0.494 148 L N 2.011 123.190 121.223 -0.073 0.000 2.367 148 L HA 0.179 4.519 4.340 0.000 0.000 0.275 148 L C 1.011 177.819 176.870 -0.104 0.000 1.129 148 L CA 0.337 55.127 54.840 -0.083 0.000 0.839 148 L CB 0.484 42.481 42.059 -0.102 0.000 1.133 148 L HN 0.515 nan 8.230 nan 0.000 0.453 149 K N 1.456 121.812 120.400 -0.073 0.000 2.373 149 K HA 0.089 4.409 4.320 0.000 0.000 0.202 149 K C 0.565 177.127 176.600 -0.063 0.000 1.025 149 K CA 0.004 56.251 56.287 -0.068 0.000 1.115 149 K CB 0.286 32.759 32.500 -0.045 0.000 0.858 149 K HN 0.408 nan 8.250 nan 0.000 0.525 150 N N 1.075 119.736 118.700 -0.066 0.000 2.187 150 N HA -0.010 4.730 4.740 0.000 0.000 0.212 150 N C -0.881 174.595 175.510 -0.057 0.000 1.152 150 N CA -0.196 52.825 53.050 -0.047 0.000 0.872 150 N CB 0.928 39.399 38.487 -0.027 0.000 1.025 150 N HN -0.038 nan 8.380 nan 0.000 0.514 151 V N 0.146 119.993 119.914 -0.110 0.000 2.532 151 V HA 0.398 4.518 4.120 0.000 0.000 0.295 151 V C -0.539 175.480 176.094 -0.125 0.000 1.041 151 V CA -0.752 61.460 62.300 -0.146 0.000 0.926 151 V CB 1.546 33.141 31.823 -0.379 0.000 0.992 151 V HN 0.064 nan 8.190 nan 0.000 0.457 152 D N 5.539 125.914 120.400 -0.042 0.000 2.517 152 D HA 0.200 4.840 4.640 0.000 0.000 0.220 152 D C 1.388 177.703 176.300 0.024 0.000 1.158 152 D CA -0.234 53.763 54.000 -0.005 0.000 0.992 152 D CB 0.446 41.267 40.800 0.036 0.000 1.058 152 D HN 0.558 nan 8.370 nan 0.000 0.516 153 R N 1.064 121.523 120.500 -0.069 0.000 2.174 153 R HA -0.170 4.170 4.340 0.000 0.000 0.253 153 R C 1.864 178.243 176.300 0.131 0.000 1.165 153 R CA 0.694 56.775 56.100 -0.032 0.000 0.984 153 R CB -1.005 29.247 30.300 -0.081 0.000 0.873 153 R HN 0.320 nan 8.270 nan 0.000 0.456 154 S N 0.424 116.171 115.700 0.078 0.000 2.440 154 S HA -0.107 4.363 4.470 0.000 0.000 0.238 154 S C 1.598 176.255 174.600 0.095 0.000 1.010 154 S CA 1.717 59.962 58.200 0.074 0.000 0.972 154 S CB -0.151 63.074 63.200 0.042 0.000 0.774 154 S HN 0.618 nan 8.310 nan 0.000 0.501 155 T N -0.593 114.042 114.554 0.135 0.000 3.144 155 T HA 0.547 4.898 4.350 0.000 0.000 0.249 155 T C 0.483 175.243 174.700 0.101 0.000 1.089 155 T CA 0.308 62.473 62.100 0.109 0.000 0.989 155 T CB -0.157 68.773 68.868 0.102 0.000 0.992 155 T HN 0.394 nan 8.240 nan 0.000 0.540 156 A N 1.829 124.746 122.820 0.161 0.000 2.550 156 A HA 0.195 4.515 4.320 0.000 0.000 0.263 156 A C 0.307 177.825 177.584 -0.110 0.000 1.065 156 A CA 0.152 52.175 52.037 -0.022 0.000 0.786 156 A CB -0.309 18.765 19.000 0.124 0.000 0.985 156 A HN 0.690 nan 8.150 nan 0.000 0.518 157 Q N 1.734 121.414 119.800 -0.200 0.000 2.282 157 Q HA 0.401 4.741 4.340 0.000 0.000 0.260 157 Q C -0.562 175.332 176.000 -0.176 0.000 0.964 157 Q CA -0.346 55.373 55.803 -0.141 0.000 0.880 157 Q CB 1.787 30.463 28.738 -0.103 0.000 1.286 157 Q HN 0.838 nan 8.270 nan 0.000 0.445 158 Q N 1.677 121.409 119.800 -0.113 0.000 2.309 158 Q HA 0.600 4.940 4.340 0.000 0.000 0.264 158 Q C -1.426 174.530 176.000 -0.073 0.000 1.008 158 Q CA -0.784 54.958 55.803 -0.101 0.000 0.853 158 Q CB 2.042 30.737 28.738 -0.072 0.000 1.314 158 Q HN 0.368 nan 8.270 nan 0.000 0.448 159 L N 1.352 122.534 121.223 -0.069 0.000 2.410 159 L HA 0.688 5.028 4.340 0.000 0.000 0.270 159 L C -1.397 175.450 176.870 -0.038 0.000 0.983 159 L CA -0.350 54.461 54.840 -0.049 0.000 0.822 159 L CB 1.924 43.953 42.059 -0.050 0.000 1.285 159 L HN 0.725 nan 8.230 nan 0.000 0.409 160 A N 4.825 127.628 122.820 -0.028 0.000 2.320 160 A HA 0.694 5.014 4.320 0.000 0.000 0.287 160 A C -0.967 176.606 177.584 -0.019 0.000 1.181 160 A CA -0.378 51.646 52.037 -0.022 0.000 0.831 160 A CB 0.516 19.506 19.000 -0.017 0.000 1.102 160 A HN 0.513 nan 8.150 nan 0.000 0.513 161 V N 2.980 122.884 119.914 -0.017 0.000 2.444 161 V HA 0.477 4.598 4.120 0.000 0.000 0.294 161 V C 0.013 176.101 176.094 -0.010 0.000 1.022 161 V CA -0.391 61.901 62.300 -0.014 0.000 0.850 161 V CB 1.828 33.642 31.823 -0.015 0.000 0.992 161 V HN 0.910 nan 8.190 nan 0.000 0.426 162 T N 4.301 118.850 114.554 -0.009 0.000 2.797 162 T HA 0.631 4.981 4.350 0.000 0.000 0.279 162 T C -0.462 174.235 174.700 -0.006 0.000 0.991 162 T CA -0.422 61.674 62.100 -0.007 0.000 0.979 162 T CB 1.686 70.550 68.868 -0.006 0.000 0.943 162 T HN 0.347 nan 8.240 nan 0.000 0.444 163 V N 3.454 123.365 119.914 -0.004 0.000 2.407 163 V HA 0.689 4.809 4.120 0.000 0.000 0.291 163 V C 0.990 177.082 176.094 -0.003 0.000 1.018 163 V CA 0.258 62.555 62.300 -0.004 0.000 0.842 163 V CB 0.713 32.534 31.823 -0.003 0.000 0.996 163 V HN 1.236 nan 8.190 nan 0.000 0.426 164 G N 5.463 114.262 108.800 -0.003 0.000 2.596 164 G HA2 -0.333 3.627 3.960 0.000 0.000 0.304 164 G HA3 -0.333 3.627 3.960 0.000 0.000 0.304 164 G C 0.590 175.488 174.900 -0.002 0.000 1.189 164 G CA 0.683 45.782 45.100 -0.002 0.000 0.986 164 G HN 1.116 nan 8.290 nan 0.000 0.548 165 N N 0.476 119.175 118.700 -0.002 0.000 2.251 165 N HA 0.303 5.043 4.740 0.000 0.000 0.217 165 N C -0.015 175.494 175.510 -0.002 0.000 1.124 165 N CA 0.718 53.766 53.050 -0.002 0.000 0.843 165 N CB 0.795 39.281 38.487 -0.002 0.000 1.024 165 N HN 0.661 nan 8.380 nan 0.000 0.501 166 V N 0.959 120.872 119.914 -0.002 0.000 2.409 166 V HA 0.385 4.505 4.120 0.000 0.000 0.291 166 V C -0.212 175.880 176.094 -0.003 0.000 1.020 166 V CA -0.447 61.852 62.300 -0.002 0.000 0.848 166 V CB 1.487 33.309 31.823 -0.002 0.000 0.990 166 V HN 0.104 nan 8.190 nan 0.000 0.430 167 T N 4.864 119.415 114.554 -0.004 0.000 2.823 167 T HA 0.696 5.047 4.350 0.000 0.000 0.279 167 T C -0.212 174.485 174.700 -0.005 0.000 0.998 167 T CA -0.425 61.672 62.100 -0.005 0.000 0.994 167 T CB 1.708 70.573 68.868 -0.006 0.000 0.960 167 T HN 0.674 nan 8.240 nan 0.000 0.448 168 V N 0.392 120.301 119.914 -0.007 0.000 3.113 168 V HA 0.734 4.855 4.120 0.000 0.000 0.316 168 V C -1.064 175.023 176.094 -0.012 0.000 1.125 168 V CA -1.220 61.075 62.300 -0.007 0.000 1.026 168 V CB 1.820 33.639 31.823 -0.006 0.000 1.080 168 V HN 0.649 nan 8.190 nan 0.000 0.444 169 I N 3.147 123.708 120.570 -0.014 0.000 2.389 169 I HA 0.481 4.652 4.170 0.000 0.000 0.288 169 I C -0.604 175.495 176.117 -0.030 0.000 0.999 169 I CA -0.554 60.733 61.300 -0.022 0.000 1.129 169 I CB 1.398 39.386 38.000 -0.020 0.000 1.288 169 I HN 0.471 nan 8.210 nan 0.000 0.444 170 I N 5.503 126.047 120.570 -0.044 0.000 2.321 170 I HA 0.255 4.425 4.170 0.000 0.000 0.291 170 I C 0.421 176.472 176.117 -0.111 0.000 0.998 170 I CA -0.228 61.036 61.300 -0.059 0.000 1.227 170 I CB 1.476 39.446 38.000 -0.051 0.000 1.368 170 I HN 0.454 nan 8.210 nan 0.000 0.466 171 T N 4.976 119.439 114.554 -0.152 0.000 2.767 171 T HA 0.274 4.624 4.350 0.000 0.000 0.288 171 T C -0.171 174.199 174.700 -0.549 0.000 0.963 171 T CA -0.393 61.510 62.100 -0.329 0.000 1.019 171 T CB 1.397 70.076 68.868 -0.314 0.000 0.923 171 T HN 0.365 nan 8.240 nan 0.000 0.468 172 D N 1.217 121.259 120.400 -0.598 0.000 2.228 172 D HA 0.636 5.277 4.640 0.000 0.000 0.247 172 D C -0.917 174.930 176.300 -0.756 0.000 0.995 172 D CA -0.462 53.236 54.000 -0.503 0.000 0.903 172 D CB 0.985 41.649 40.800 -0.227 0.000 1.205 172 D HN 0.357 nan 8.370 nan 0.000 0.459 173 F N 0.798 120.748 119.950 -0.000 0.000 2.588 173 F HA 0.355 4.882 4.527 -0.000 0.000 0.310 173 F C 0.667 176.467 175.800 -0.000 0.000 1.082 173 F CA -1.133 56.867 58.000 -0.000 0.000 0.929 173 F CB 1.535 40.535 39.000 -0.000 0.000 1.254 173 F HN -0.200 nan 8.300 nan 0.000 0.455 174 K N 1.301 121.819 120.400 0.196 0.000 2.126 174 K HA 0.237 4.557 4.320 0.000 0.000 0.257 174 K C -0.063 176.599 176.600 0.104 0.000 1.007 174 K CA -0.490 55.864 56.287 0.112 0.000 0.928 174 K CB 1.375 33.919 32.500 0.074 0.000 1.013 174 K HN 0.754 nan 8.250 nan 0.000 0.473 175 E N 1.133 121.371 120.200 0.062 0.000 2.397 175 E HA 0.049 4.399 4.350 0.000 0.000 0.254 175 E C -0.366 176.247 176.600 0.022 0.000 1.231 175 E CA -0.136 56.286 56.400 0.037 0.000 0.954 175 E CB 0.885 30.601 29.700 0.026 0.000 1.024 175 E HN 0.321 nan 8.360 nan 0.000 0.481 176 K N 0.000 120.402 120.400 0.004 0.000 0.000 176 K HA 0.000 4.320 4.320 0.000 0.000 0.000 176 K CA 0.000 56.285 56.287 -0.002 0.000 0.000 176 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 176 K HN 0.000 nan 8.250 nan 0.000 0.000