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 1ut3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFGLcRLRRG FcARGRcRFP SIPIGRcSRF VQccRRVW 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 1 S HA 0.000 4.568 4.470 0.164 0.000 0.327 1 S C 0.000 174.872 174.600 0.454 0.000 1.055 1 S CA 0.000 58.362 58.200 0.270 0.000 1.107 1 S CB 0.000 63.418 63.200 0.363 0.000 0.593 2 F N 0.231 120.188 119.950 0.012 0.000 2.559 2 F HA -0.462 4.072 4.527 0.012 0.000 0.681 2 F C 1.867 177.671 175.800 0.007 0.000 0.488 2 F CA 3.078 61.084 58.000 0.012 0.000 0.759 2 F CB -1.610 37.400 39.000 0.016 0.000 1.634 2 F HN 0.891 9.237 8.300 0.076 0.000 0.264 3 G N -1.471 107.457 108.800 0.212 0.000 2.422 3 G HA2 -0.226 3.788 3.960 0.090 0.000 0.218 3 G HA3 -0.226 3.797 3.960 0.105 0.000 0.218 3 G C 0.065 175.004 174.900 0.066 0.000 1.140 3 G CA 1.251 46.417 45.100 0.111 0.000 0.775 3 G HN 0.200 8.534 8.290 0.247 0.104 0.545 4 L N -3.089 118.169 121.223 0.058 0.000 2.622 4 L HA 0.086 4.439 4.340 0.023 0.000 0.233 4 L C -0.230 176.643 176.870 0.004 0.000 1.156 4 L CA -0.103 54.752 54.840 0.026 0.000 0.866 4 L CB -0.626 41.446 42.059 0.022 0.000 0.980 4 L HN -0.409 7.854 8.230 0.081 0.015 0.448 5 c N -2.656 115.945 118.600 0.002 0.000 3.387 5 c HA 0.282 4.834 4.570 -0.031 0.000 0.361 5 c C -1.533 172.550 174.090 -0.012 0.000 3.137 5 c CA -2.003 54.309 56.329 -0.029 0.000 1.405 5 c CB 2.561 45.026 42.510 -0.077 0.000 3.576 5 c HN -0.506 7.538 8.230 0.027 0.202 0.496 6 R N 0.183 120.663 120.500 -0.033 0.000 3.641 6 R HA -0.390 4.157 4.340 -0.016 -0.217 0.286 6 R C -0.634 175.669 176.300 0.005 0.000 1.153 6 R CA 1.256 57.353 56.100 -0.005 0.000 0.775 6 R CB -1.781 28.538 30.300 0.031 0.000 1.215 6 R HN 0.229 8.459 8.270 -0.065 0.000 0.474 7 L N -3.906 117.313 121.223 -0.007 0.000 2.023 7 L HA -0.185 4.158 4.340 0.005 0.000 0.205 7 L C 1.481 178.349 176.870 -0.004 0.000 1.073 7 L CA 2.413 57.252 54.840 -0.003 0.000 0.745 7 L CB -0.166 41.888 42.059 -0.008 0.000 0.900 7 L HN 0.111 8.299 8.230 -0.021 0.030 0.435 8 R N -1.824 118.669 120.500 -0.012 0.000 2.072 8 R HA -0.094 4.243 4.340 -0.006 0.000 0.214 8 R C 0.216 176.514 176.300 -0.004 0.000 1.168 8 R CA 0.761 56.855 56.100 -0.010 0.000 1.020 8 R CB 0.614 30.904 30.300 -0.016 0.000 0.914 8 R HN -0.143 8.115 8.270 -0.020 0.000 0.449 9 R N -2.143 118.353 120.500 -0.007 0.000 2.455 9 R HA 0.061 4.419 4.340 0.031 0.000 0.256 9 R C -1.609 174.700 176.300 0.014 0.000 0.804 9 R CA -0.065 56.046 56.100 0.019 0.000 0.986 9 R CB 0.842 31.155 30.300 0.022 0.000 1.350 9 R HN -0.056 8.200 8.270 -0.023 0.000 0.632 10 G N -0.416 108.357 108.800 -0.045 0.000 2.349 10 G HA2 0.269 4.132 3.960 -0.163 0.000 0.281 10 G HA3 0.269 4.062 3.960 -0.279 0.000 0.281 10 G C -1.767 173.072 174.900 -0.101 0.000 1.182 10 G CA -0.448 44.558 45.100 -0.157 0.000 0.899 10 G HN -0.426 7.843 8.290 -0.034 0.000 0.455 11 F N 2.697 122.611 119.950 -0.060 0.000 2.421 11 F HA 0.484 4.976 4.527 -0.059 0.000 0.337 11 F C -1.580 174.168 175.800 -0.087 0.000 1.105 11 F CA -3.362 54.601 58.000 -0.062 0.000 1.049 11 F CB 1.501 40.475 39.000 -0.044 0.000 1.139 11 F HN -0.116 7.668 8.300 -0.859 0.000 0.479 12 c N 2.358 120.993 118.600 0.058 0.000 2.576 12 c HA 0.424 5.106 4.570 -0.168 -0.213 0.401 12 c C 0.152 174.301 174.090 0.098 0.000 1.314 12 c CA -0.281 56.004 56.329 -0.074 0.000 1.855 12 c CB -1.808 40.527 42.510 -0.292 0.000 2.537 12 c HN 0.478 8.758 8.230 0.084 0.000 0.578 13 A N 5.986 128.847 122.820 0.069 0.000 2.355 13 A HA 0.406 4.823 4.320 0.162 0.000 0.317 13 A C -2.404 175.228 177.584 0.081 0.000 1.094 13 A CA -1.626 50.490 52.037 0.133 0.000 0.764 13 A CB 3.182 22.301 19.000 0.197 0.000 1.230 13 A HN 1.083 9.113 8.150 -0.022 0.107 0.448 14 R N 4.405 124.962 120.500 0.094 0.000 2.370 14 R HA -0.094 4.305 4.340 0.099 0.000 0.309 14 R C 0.733 177.094 176.300 0.101 0.000 1.059 14 R CA 0.685 56.842 56.100 0.096 0.000 0.981 14 R CB 0.033 30.386 30.300 0.089 0.000 0.972 14 R HN 0.560 8.891 8.270 0.102 0.000 0.437 15 G N 6.213 115.087 108.800 0.122 0.000 2.531 15 G HA2 -0.415 3.612 3.960 0.113 0.000 0.274 15 G HA3 -0.415 3.630 3.960 0.143 0.000 0.274 15 G C -1.280 173.653 174.900 0.056 0.000 1.159 15 G CA -0.111 45.056 45.100 0.111 0.000 0.969 15 G HN 0.130 8.508 8.290 0.147 0.000 0.554 16 R N 2.445 122.974 120.500 0.049 0.000 2.539 16 R HA 0.252 4.771 4.340 0.011 -0.173 0.275 16 R C 0.487 176.822 176.300 0.058 0.000 1.077 16 R CA -0.328 55.793 56.100 0.035 0.000 1.097 16 R CB 0.819 31.140 30.300 0.035 0.000 1.018 16 R HN -0.114 8.192 8.270 0.059 0.000 0.483 17 c N 3.507 122.136 118.600 0.047 0.000 2.689 17 c HA -0.108 4.520 4.570 0.097 0.000 0.409 17 c C 0.463 174.625 174.090 0.120 0.000 1.293 17 c CA 0.224 56.598 56.329 0.075 0.000 2.136 17 c CB -0.377 42.149 42.510 0.026 0.000 2.719 17 c HN -0.016 8.349 8.230 0.023 -0.121 0.644 18 R N 1.438 122.044 120.500 0.177 0.000 2.774 18 R HA -0.114 4.334 4.340 0.179 0.000 0.269 18 R C 1.057 177.484 176.300 0.212 0.000 1.068 18 R CA -0.614 55.607 56.100 0.201 0.000 1.180 18 R CB 0.285 30.722 30.300 0.228 0.000 1.077 18 R HN 0.129 8.532 8.270 0.222 0.000 0.513 19 F N 2.350 122.347 119.950 0.078 0.000 2.043 19 F HA -0.149 4.400 4.527 0.036 0.000 0.297 19 F C -0.126 175.712 175.800 0.063 0.000 1.118 19 F CA 3.764 61.793 58.000 0.048 0.000 1.202 19 F CB -1.432 37.578 39.000 0.015 0.000 0.965 19 F HN 0.363 8.867 8.300 0.341 0.000 0.482 20 P HA 0.146 4.238 4.420 -0.547 0.000 0.220 20 P C -2.274 175.112 177.300 0.144 0.000 1.793 20 P CA -0.471 62.492 63.100 -0.229 0.000 0.917 20 P CB -1.822 29.786 31.700 -0.153 0.000 1.755 21 S N -0.891 114.859 115.700 0.084 0.000 2.566 21 S HA 0.386 5.105 4.470 0.177 -0.144 0.273 21 S C -1.307 173.303 174.600 0.016 0.000 1.157 21 S CA -0.861 57.424 58.200 0.142 0.000 0.938 21 S CB 3.416 66.796 63.200 0.300 0.000 1.087 21 S HN -0.525 7.675 8.310 -0.016 0.100 0.474 22 I N -1.808 118.742 120.570 -0.033 0.000 2.392 22 I HA 0.666 4.811 4.170 -0.042 0.000 0.295 22 I C -2.185 173.871 176.117 -0.101 0.000 0.985 22 I CA -3.905 57.361 61.300 -0.057 0.000 1.221 22 I CB 1.354 39.324 38.000 -0.049 0.000 1.366 22 I HN 0.976 9.168 8.210 -0.030 0.000 0.467 23 P HA 0.223 4.561 4.420 -0.137 0.000 0.244 23 P C -0.536 176.707 177.300 -0.095 0.000 1.769 23 P CA -0.808 62.232 63.100 -0.101 0.000 1.102 23 P CB -2.037 29.620 31.700 -0.071 0.000 1.937 24 I N -3.646 116.855 120.570 -0.114 0.000 2.361 24 I HA -0.180 3.946 4.170 -0.072 0.000 0.251 24 I C -0.377 175.689 176.117 -0.084 0.000 1.133 24 I CA 1.257 62.501 61.300 -0.092 0.000 1.413 24 I CB 0.025 37.966 38.000 -0.098 0.000 1.073 24 I HN -0.350 7.734 8.210 -0.148 0.038 0.424 25 G N -1.606 107.133 108.800 -0.102 0.000 2.619 25 G HA2 0.170 4.081 3.960 -0.082 0.000 0.305 25 G HA3 0.170 4.088 3.960 -0.070 0.000 0.305 25 G C -2.947 171.894 174.900 -0.098 0.000 1.330 25 G CA -0.584 44.464 45.100 -0.087 0.000 0.789 25 G HN -0.857 7.331 8.290 -0.128 0.025 0.487 26 R N -1.140 119.311 120.500 -0.082 0.000 2.445 26 R HA 0.255 4.592 4.340 -0.095 -0.053 0.308 26 R C -0.980 175.257 176.300 -0.105 0.000 0.961 26 R CA -1.104 54.946 56.100 -0.083 0.000 0.862 26 R CB 1.729 32.000 30.300 -0.049 0.000 1.144 26 R HN 0.214 8.445 8.270 -0.066 0.000 0.447 27 c N 4.743 123.245 118.600 -0.163 0.000 2.467 27 c HA -0.029 4.382 4.570 -0.265 0.000 0.279 27 c C -0.712 173.255 174.090 -0.205 0.000 1.347 27 c CA 1.012 57.165 56.329 -0.293 0.000 1.748 27 c CB -0.341 41.870 42.510 -0.498 0.000 1.977 27 c HN 0.470 8.547 8.230 -0.151 0.061 0.501 28 S N -2.798 112.856 115.700 -0.077 0.000 3.939 28 S HA 0.212 4.736 4.470 0.090 0.000 0.302 28 S C -1.141 173.508 174.600 0.081 0.000 1.108 28 S CA -0.616 57.619 58.200 0.057 0.000 1.225 28 S CB 0.505 63.785 63.200 0.132 0.000 1.467 28 S HN -0.064 8.199 8.310 -0.077 0.000 0.735 29 R N 0.069 120.662 120.500 0.154 0.000 2.052 29 R HA -0.090 4.326 4.340 0.126 0.000 0.224 29 R C 1.002 177.457 176.300 0.259 0.000 1.149 29 R CA 2.381 58.608 56.100 0.212 0.000 0.962 29 R CB -0.238 30.243 30.300 0.302 0.000 0.856 29 R HN 0.550 8.922 8.270 0.169 0.000 0.433 30 F N -1.752 118.203 119.950 0.009 0.000 2.374 30 F HA 0.084 4.612 4.527 0.002 0.000 0.291 30 F C -0.241 175.555 175.800 -0.006 0.000 1.084 30 F CA 0.324 58.327 58.000 0.005 0.000 1.413 30 F CB -0.008 39.001 39.000 0.016 0.000 1.099 30 F HN -0.260 8.331 8.300 0.484 0.000 0.534 31 V N 1.587 121.611 119.914 0.183 0.000 2.450 31 V HA -0.168 4.160 4.120 0.076 -0.162 0.281 31 V C -0.792 175.287 176.094 -0.024 0.000 1.019 31 V CA -0.443 61.893 62.300 0.061 0.000 1.062 31 V CB -0.428 31.405 31.823 0.018 0.000 0.979 31 V HN -0.393 7.928 8.190 0.218 0.000 0.477 32 Q N 6.731 126.508 119.800 -0.039 0.000 2.256 32 Q HA 0.097 4.385 4.340 -0.088 0.000 0.232 32 Q C -1.561 174.349 176.000 -0.151 0.000 0.965 32 Q CA -0.755 54.995 55.803 -0.087 0.000 0.908 32 Q CB 2.397 31.090 28.738 -0.074 0.000 1.209 32 Q HN 0.251 8.517 8.270 -0.006 0.000 0.489 33 c N 3.925 122.413 118.600 -0.188 0.000 2.478 33 c HA 0.431 4.970 4.570 -0.275 -0.134 0.471 33 c C -0.351 173.523 174.090 -0.361 0.000 1.146 33 c CA -2.023 54.151 56.329 -0.258 0.000 1.532 33 c CB -2.603 39.781 42.510 -0.209 0.000 1.622 33 c HN 0.398 8.422 8.230 -0.157 0.111 0.568 34 c N 6.747 125.052 118.600 -0.492 0.000 2.634 34 c HA 0.026 4.552 4.570 -0.376 -0.181 0.418 34 c C -0.665 172.768 174.090 -1.096 0.000 1.373 34 c CA 0.751 56.694 56.329 -0.644 0.000 1.756 34 c CB -1.454 40.764 42.510 -0.485 0.000 2.589 34 c HN -0.109 7.834 8.230 -0.391 0.053 0.602 35 R N 3.247 123.412 120.500 -0.559 0.000 2.460 35 R HA 0.366 4.422 4.340 -0.473 0.000 0.303 35 R C -0.659 175.576 176.300 -0.108 0.000 0.968 35 R CA -2.285 53.597 56.100 -0.362 0.000 0.889 35 R CB 3.120 33.309 30.300 -0.185 0.000 1.123 35 R HN 0.973 8.923 8.270 -0.351 0.109 0.455 36 R N 5.012 125.568 120.500 0.093 0.000 2.734 36 R HA -0.101 4.578 4.340 0.329 -0.142 0.266 36 R C -0.002 176.391 176.300 0.155 0.000 1.044 36 R CA 0.571 56.792 56.100 0.202 0.000 1.128 36 R CB -0.050 30.279 30.300 0.048 0.000 1.010 36 R HN 0.670 9.004 8.270 0.107 0.000 0.461 37 V N 0.945 121.025 119.914 0.278 0.000 2.872 37 V HA 0.095 4.286 4.120 0.118 0.000 0.367 37 V C -1.734 174.503 176.094 0.238 0.000 1.343 37 V CA -1.271 61.131 62.300 0.171 0.000 1.219 37 V CB 1.059 32.913 31.823 0.051 0.000 1.308 37 V HN -0.040 8.443 8.190 0.488 0.000 0.610 38 W N 0.000 121.283 121.300 -0.028 0.000 0.000 38 W HA 0.000 4.633 4.660 -0.046 0.000 0.000 38 W CA 0.000 57.329 57.345 -0.027 0.000 0.000 38 W CB 0.000 29.455 29.460 -0.008 0.000 0.000 38 W HN 0.000 8.507 8.180 0.545 0.000 0.000