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 1e4q_1_A DATA FIRST_RESID 28 DATA SEQUENCE PVTcLKSGAI cHPVFcPRRY KQIGTcGLPG TKccKKP 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 28 P HA 0.000 4.429 4.420 0.014 0.000 0.216 28 P C 0.000 177.308 177.300 0.013 0.000 1.155 28 P CA 0.000 63.108 63.100 0.013 0.000 0.800 28 P CB 0.000 31.706 31.700 0.010 0.000 0.726 29 V N 0.633 120.556 119.914 0.015 0.000 2.417 29 V HA 0.428 4.556 4.120 0.012 0.000 0.291 29 V C -0.420 175.683 176.094 0.015 0.000 1.024 29 V CA -2.427 59.881 62.300 0.015 0.000 0.861 29 V CB 1.438 33.272 31.823 0.017 0.000 0.985 29 V HN -0.122 8.078 8.190 0.017 0.000 0.436 30 T N 4.498 119.060 114.554 0.012 0.000 3.007 30 T HA -0.153 4.383 4.350 0.010 -0.180 0.270 30 T C 0.088 174.797 174.700 0.015 0.000 1.107 30 T CA 2.438 64.545 62.100 0.012 0.000 1.118 30 T CB 0.025 68.898 68.868 0.009 0.000 0.889 30 T HN 0.246 8.493 8.240 0.011 0.000 0.506 31 c N -1.406 117.204 118.600 0.017 0.000 4.297 31 c HA -0.304 4.279 4.570 0.022 0.000 0.290 31 c C 0.858 174.960 174.090 0.020 0.000 1.444 31 c CA 0.301 56.643 56.329 0.022 0.000 1.982 31 c CB -2.405 40.122 42.510 0.028 0.000 1.276 31 c HN -0.080 8.118 8.230 0.016 0.042 0.797 32 L N -0.529 120.703 121.223 0.015 0.000 2.131 32 L HA -0.321 4.028 4.340 0.015 0.000 0.206 32 L C 1.733 178.611 176.870 0.013 0.000 1.087 32 L CA 3.264 58.113 54.840 0.013 0.000 0.767 32 L CB -0.341 41.724 42.059 0.010 0.000 0.917 32 L HN -0.009 8.185 8.230 0.014 0.044 0.441 33 K N -1.934 118.474 120.400 0.012 0.000 2.057 33 K HA -0.183 4.143 4.320 0.010 0.000 0.206 33 K C 1.719 178.326 176.600 0.013 0.000 1.050 33 K CA 2.090 58.384 56.287 0.011 0.000 0.935 33 K CB -0.238 32.268 32.500 0.010 0.000 0.715 33 K HN 0.019 8.277 8.250 0.012 0.000 0.439 34 S N -4.125 111.584 115.700 0.015 0.000 2.447 34 S HA -0.176 4.303 4.470 0.014 0.000 0.233 34 S C 0.864 175.476 174.600 0.020 0.000 1.006 34 S CA 0.810 59.020 58.200 0.017 0.000 0.957 34 S CB 0.153 63.365 63.200 0.020 0.000 0.773 34 S HN -0.515 7.804 8.310 0.016 0.000 0.507 35 G N 1.521 110.334 108.800 0.022 0.000 2.162 35 G HA2 -0.305 3.669 3.960 0.023 0.000 0.260 35 G HA3 -0.305 3.669 3.960 0.023 0.000 0.260 35 G C -0.283 174.640 174.900 0.039 0.000 0.976 35 G CA 0.123 45.238 45.100 0.026 0.000 0.655 35 G HN -0.571 7.578 8.290 0.020 0.153 0.533 36 A N 0.032 122.878 122.820 0.044 0.000 2.445 36 A HA 0.224 4.592 4.320 0.080 0.000 0.242 36 A C -0.257 177.371 177.584 0.074 0.000 1.075 36 A CA -0.186 51.892 52.037 0.068 0.000 0.777 36 A CB 1.239 20.277 19.000 0.063 0.000 1.013 36 A HN -0.648 7.458 8.150 0.036 0.066 0.493 37 I N -3.347 117.288 120.570 0.109 0.000 2.577 37 I HA 0.270 4.468 4.170 0.047 0.000 0.300 37 I C -0.696 175.450 176.117 0.049 0.000 0.990 37 I CA -1.382 59.962 61.300 0.073 0.000 1.283 37 I CB 2.284 40.341 38.000 0.095 0.000 1.411 37 I HN -0.460 7.848 8.210 0.163 0.000 0.515 38 c N 4.709 123.315 118.600 0.010 0.000 2.401 38 c HA 0.434 5.224 4.570 0.029 -0.203 0.365 38 c C -0.158 173.914 174.090 -0.030 0.000 1.250 38 c CA -0.727 55.603 56.329 0.002 0.000 2.131 38 c CB -0.228 42.275 42.510 -0.013 0.000 2.445 38 c HN 0.399 8.628 8.230 -0.001 0.000 0.550 39 H N 3.826 122.817 119.070 -0.133 0.000 2.524 39 H HA 0.546 4.961 4.556 -0.235 0.000 0.353 39 H C -2.309 172.920 175.328 -0.165 0.000 1.136 39 H CA -2.131 53.793 56.048 -0.208 0.000 1.193 39 H CB 2.392 31.985 29.762 -0.282 0.000 1.558 39 H HN 1.304 9.497 8.280 0.069 0.129 0.515 40 P HA -0.051 4.267 4.420 -0.171 0.000 0.274 40 P C -0.187 177.020 177.300 -0.155 0.000 1.237 40 P CA 0.276 63.192 63.100 -0.307 0.000 0.793 40 P CB 1.558 33.039 31.700 -0.365 0.000 0.977 41 V N -2.582 117.308 119.914 -0.039 0.000 0.675 41 V HA -0.525 3.655 4.120 0.100 0.000 0.092 41 V C -1.324 174.886 176.094 0.193 0.000 1.025 41 V CA 3.091 65.439 62.300 0.080 0.000 3.149 41 V CB -1.179 30.678 31.823 0.056 0.000 0.326 41 V HN -0.086 8.078 8.190 -0.042 0.000 0.296 42 F N -7.636 112.407 119.950 0.154 0.000 2.629 42 F HA 0.292 4.866 4.527 0.077 0.000 0.316 42 F C -1.309 174.521 175.800 0.049 0.000 1.081 42 F CA -3.308 54.750 58.000 0.096 0.000 0.954 42 F CB 1.997 41.022 39.000 0.043 0.000 1.337 42 F HN -0.714 7.404 8.300 -0.303 0.000 0.474 43 c N 3.187 121.863 118.600 0.126 0.000 2.499 43 c HA 0.319 4.541 4.570 -0.580 0.000 0.386 43 c C -0.670 173.432 174.090 0.020 0.000 1.293 43 c CA -1.721 54.517 56.329 -0.151 0.000 1.884 43 c CB -0.811 41.722 42.510 0.038 0.000 2.509 43 c HN -0.117 8.518 8.230 0.276 -0.239 0.566 44 P HA 0.155 4.826 4.420 0.418 0.000 0.312 44 P C -0.724 176.649 177.300 0.121 0.000 1.307 44 P CA -0.474 62.656 63.100 0.050 0.000 0.738 44 P CB 0.767 32.391 31.700 -0.127 0.000 1.422 45 R N -2.620 117.951 120.500 0.118 0.000 2.100 45 R HA -0.109 4.275 4.340 0.073 0.000 0.220 45 R C 1.919 178.254 176.300 0.058 0.000 1.091 45 R CA 2.148 58.295 56.100 0.079 0.000 0.986 45 R CB -0.343 29.994 30.300 0.062 0.000 0.888 45 R HN 0.091 8.434 8.270 0.122 0.000 0.444 46 R N -2.793 117.762 120.500 0.090 0.000 2.159 46 R HA -0.213 4.078 4.340 -0.083 0.000 0.237 46 R C -1.508 174.659 176.300 -0.222 0.000 1.131 46 R CA 1.839 57.928 56.100 -0.018 0.000 0.982 46 R CB -0.020 30.361 30.300 0.136 0.000 0.868 46 R HN 0.112 8.457 8.270 0.125 0.000 0.453 47 Y N -5.476 114.788 120.300 -0.059 0.000 2.409 47 Y HA 0.438 5.132 4.550 -0.029 -0.161 0.343 47 Y C -0.428 175.451 175.900 -0.035 0.000 0.973 47 Y CA -1.926 56.144 58.100 -0.051 0.000 1.064 47 Y CB 2.496 40.904 38.460 -0.088 0.000 1.207 47 Y HN -0.787 7.655 8.280 0.321 0.030 0.452 48 K N 1.992 122.448 120.400 0.092 0.000 2.234 48 K HA 0.266 4.624 4.320 0.064 0.000 0.277 48 K C -0.524 176.124 176.600 0.080 0.000 1.038 48 K CA -1.180 55.147 56.287 0.066 0.000 0.888 48 K CB 1.228 33.746 32.500 0.029 0.000 1.091 48 K HN -0.201 8.084 8.250 0.059 0.000 0.467 49 Q N 5.893 125.740 119.800 0.077 0.000 2.300 49 Q HA -0.083 4.501 4.340 0.080 -0.196 0.262 49 Q C 0.259 176.293 176.000 0.056 0.000 1.109 49 Q CA 0.250 56.097 55.803 0.074 0.000 0.905 49 Q CB -0.127 28.662 28.738 0.085 0.000 1.280 49 Q HN 0.485 8.801 8.270 0.077 0.000 0.426 50 I N 5.271 125.872 120.570 0.052 0.000 2.617 50 I HA -0.241 3.949 4.170 0.034 0.000 0.256 50 I C 0.215 176.354 176.117 0.036 0.000 1.167 50 I CA 0.897 62.221 61.300 0.039 0.000 1.469 50 I CB 0.387 38.410 38.000 0.037 0.000 1.098 50 I HN 0.474 8.719 8.210 0.060 0.000 0.436 51 G N -2.248 106.577 108.800 0.041 0.000 2.838 51 G HA2 0.040 4.019 3.960 0.030 0.000 0.118 51 G HA3 0.040 4.022 3.960 0.035 0.000 0.118 51 G C -2.359 172.565 174.900 0.040 0.000 1.028 51 G CA 0.879 46.001 45.100 0.036 0.000 1.360 51 G HN -0.470 7.826 8.290 0.048 0.022 0.575 52 T N -2.856 111.719 114.554 0.035 0.000 3.097 52 T HA 0.355 4.774 4.350 0.041 -0.044 0.332 52 T C -1.188 173.528 174.700 0.027 0.000 1.269 52 T CA -1.453 60.668 62.100 0.034 0.000 1.076 52 T CB 2.348 71.233 68.868 0.029 0.000 1.209 52 T HN -0.592 7.667 8.240 0.031 0.000 0.474 53 c N 4.285 122.900 118.600 0.025 0.000 2.393 53 c HA -0.216 4.416 4.570 0.020 -0.050 0.276 53 c C 0.647 174.744 174.090 0.013 0.000 1.215 53 c CA 2.604 58.944 56.329 0.017 0.000 1.743 53 c CB 0.041 42.556 42.510 0.009 0.000 2.044 53 c HN 0.908 9.103 8.230 0.028 0.052 0.464 54 G N -3.572 105.235 108.800 0.011 0.000 4.137 54 G HA2 -0.003 3.960 3.960 0.006 0.000 0.194 54 G HA3 -0.003 3.963 3.960 0.010 0.000 0.194 54 G C -1.460 173.444 174.900 0.007 0.000 0.891 54 G CA 0.170 45.275 45.100 0.008 0.000 0.946 54 G HN -0.226 8.071 8.290 0.012 0.000 0.332 55 L N 1.381 122.607 121.223 0.005 0.000 2.313 55 L HA 0.498 4.841 4.340 0.005 0.000 0.268 55 L C -1.127 175.748 176.870 0.008 0.000 1.010 55 L CA -3.509 51.333 54.840 0.004 0.000 0.814 55 L CB 1.215 43.273 42.059 -0.001 0.000 1.304 55 L HN -0.548 7.684 8.230 0.003 0.000 0.441 56 P HA 0.055 4.487 4.420 0.021 0.000 0.242 56 P C -0.371 176.936 177.300 0.012 0.000 1.197 56 P CA 0.622 63.730 63.100 0.015 0.000 0.765 56 P CB 0.320 32.029 31.700 0.014 0.000 0.936 57 G N -0.790 108.011 108.800 0.002 0.000 2.396 57 G HA2 -0.114 3.837 3.960 -0.015 0.000 0.214 57 G HA3 -0.114 3.844 3.960 -0.005 0.000 0.214 57 G C -0.981 173.909 174.900 -0.017 0.000 1.166 57 G CA 0.506 45.601 45.100 -0.008 0.000 0.793 57 G HN -0.098 8.107 8.290 -0.000 0.086 0.533 58 T N 0.702 115.246 114.554 -0.016 0.000 2.907 58 T HA 0.327 4.712 4.350 -0.043 -0.061 0.290 58 T C -1.609 173.095 174.700 0.007 0.000 1.066 58 T CA -0.569 61.516 62.100 -0.026 0.000 1.012 58 T CB 2.885 71.725 68.868 -0.048 0.000 1.184 58 T HN -0.859 7.375 8.240 -0.010 0.000 0.522 59 K N 0.390 120.805 120.400 0.024 0.000 2.318 59 K HA 0.541 4.887 4.320 0.043 0.000 0.249 59 K C -1.396 175.234 176.600 0.050 0.000 0.942 59 K CA -2.852 53.465 56.287 0.050 0.000 0.808 59 K CB 4.103 36.654 32.500 0.085 0.000 1.189 59 K HN 1.138 9.250 8.250 0.013 0.146 0.428 60 c N 2.175 120.804 118.600 0.048 0.000 2.629 60 c HA -0.045 4.551 4.570 0.043 0.000 0.410 60 c C -0.617 173.515 174.090 0.071 0.000 1.339 60 c CA 0.487 56.846 56.329 0.050 0.000 1.810 60 c CB -1.117 41.419 42.510 0.042 0.000 2.549 60 c HN 0.608 8.808 8.230 0.046 0.057 0.589 61 c N 8.683 127.336 118.600 0.088 0.000 2.707 61 c HA 0.489 5.282 4.570 0.129 -0.145 0.313 61 c C -1.988 172.218 174.090 0.194 0.000 1.209 61 c CA -1.235 55.181 56.329 0.145 0.000 1.635 61 c CB 4.438 47.021 42.510 0.123 0.000 2.206 61 c HN 0.989 9.147 8.230 0.077 0.118 0.485 62 K N 1.086 121.610 120.400 0.207 0.000 2.427 62 K HA 0.352 4.757 4.320 0.142 0.000 0.252 62 K C -1.388 175.234 176.600 0.035 0.000 0.931 62 K CA -1.346 55.019 56.287 0.131 0.000 0.793 62 K CB 3.222 35.758 32.500 0.061 0.000 1.211 62 K HN -0.052 8.317 8.250 0.198 0.000 0.426 63 K N 5.614 125.990 120.400 -0.040 0.000 2.270 63 K HA 0.262 4.201 4.320 -0.634 0.000 0.276 63 K C -1.377 175.117 176.600 -0.176 0.000 1.023 63 K CA -1.821 54.300 56.287 -0.275 0.000 0.955 63 K CB -0.657 31.741 32.500 -0.171 0.000 0.975 63 K HN 0.373 8.646 8.250 0.038 0.000 0.471 64 P HA 0.000 4.364 4.420 -0.093 0.000 0.216 64 P CA 0.000 63.024 63.100 -0.126 0.000 0.800 64 P CB 0.000 31.620 31.700 -0.133 0.000 0.726