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 1myl_1_B DATA FIRST_RESID 7 DATA SEQUENCE MPQFNLRWPR EVLDLVRKVA EENGMSVNSY IYQLVMESFK 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.317 176.300 0.028 0.000 1.140 7 M CA 0.000 55.310 55.300 0.017 0.000 0.988 7 M CB 0.000 32.607 32.600 0.011 0.000 1.302 8 P HA 0.116 nan 4.420 nan 0.000 0.269 8 P C -1.549 175.793 177.300 0.071 0.000 1.217 8 P CA -0.131 63.003 63.100 0.057 0.000 0.783 8 P CB 0.704 32.446 31.700 0.070 0.000 0.898 9 Q N 0.250 120.095 119.800 0.075 0.000 2.348 9 Q HA 0.605 4.945 4.340 -0.000 0.000 0.271 9 Q C -1.959 174.123 176.000 0.136 0.000 1.067 9 Q CA -0.767 55.080 55.803 0.074 0.000 0.839 9 Q CB 1.334 30.083 28.738 0.018 0.000 1.354 9 Q HN 0.448 nan 8.270 nan 0.000 0.447 10 F N 2.199 122.142 119.950 -0.012 0.000 2.573 10 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 10 F C -1.382 174.390 175.800 -0.047 0.000 1.148 10 F CA -0.584 57.407 58.000 -0.016 0.000 0.940 10 F CB 1.793 40.793 39.000 -0.000 0.000 1.214 10 F HN 0.615 nan 8.300 nan 0.000 0.448 11 N N 6.780 124.980 118.700 -0.833 0.000 2.422 11 N HA 0.490 5.230 4.740 -0.000 0.000 0.266 11 N C -1.018 174.137 175.510 -0.591 0.000 1.007 11 N CA -0.604 52.124 53.050 -0.536 0.000 0.941 11 N CB 1.466 39.716 38.487 -0.395 0.000 1.115 11 N HN 0.414 nan 8.380 nan 0.000 0.492 12 L N 1.762 122.774 121.223 -0.351 0.000 2.439 12 L HA 0.478 4.818 4.340 -0.000 0.000 0.259 12 L C 0.692 177.401 176.870 -0.267 0.000 1.129 12 L CA -0.529 54.107 54.840 -0.340 0.000 0.803 12 L CB 0.858 42.434 42.059 -0.806 0.000 1.161 12 L HN 0.444 nan 8.230 nan 0.000 0.462 13 R N 1.218 121.657 120.500 -0.101 0.000 2.850 13 R HA 0.259 4.599 4.340 -0.000 0.000 0.266 13 R C -1.994 174.464 176.300 0.264 0.000 1.782 13 R CA -0.421 55.697 56.100 0.030 0.000 1.310 13 R CB 0.741 31.067 30.300 0.043 0.000 1.337 13 R HN 0.452 nan 8.270 nan 0.000 0.546 14 W N 2.460 123.775 121.300 0.025 0.000 2.850 14 W HA 0.493 5.153 4.660 -0.000 0.000 0.349 14 W C -1.886 174.645 176.519 0.020 0.000 1.133 14 W CA -2.458 54.904 57.345 0.029 0.000 1.117 14 W CB 0.074 29.557 29.460 0.038 0.000 1.442 14 W HN 0.313 nan 8.180 nan 0.000 0.575 15 P HA 0.121 nan 4.420 nan 0.000 0.267 15 P C 0.909 178.295 177.300 0.145 0.000 1.205 15 P CA -0.006 63.175 63.100 0.135 0.000 0.765 15 P CB 1.024 32.764 31.700 0.066 0.000 0.828 16 R N 2.198 122.759 120.500 0.102 0.000 2.159 16 R HA -0.291 4.049 4.340 -0.000 0.000 0.249 16 R C 1.943 178.292 176.300 0.082 0.000 1.136 16 R CA 2.400 58.551 56.100 0.084 0.000 0.951 16 R CB -0.276 30.055 30.300 0.053 0.000 0.876 16 R HN 0.504 nan 8.270 nan 0.000 0.440 17 E N -0.243 119.996 120.200 0.064 0.000 2.110 17 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 17 E C 1.802 178.444 176.600 0.069 0.000 0.988 17 E CA 1.652 58.083 56.400 0.052 0.000 0.804 17 E CB -0.143 29.575 29.700 0.031 0.000 0.745 17 E HN 0.250 nan 8.360 nan 0.000 0.458 18 V N 0.689 120.655 119.914 0.088 0.000 2.343 18 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 18 V C 2.377 178.602 176.094 0.219 0.000 1.051 18 V CA 1.613 63.979 62.300 0.109 0.000 1.036 18 V CB -0.615 31.233 31.823 0.040 0.000 0.654 18 V HN 0.338 nan 8.190 nan 0.000 0.451 19 L N 0.386 121.770 121.223 0.269 0.000 2.201 19 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 19 L C 1.961 178.908 176.870 0.128 0.000 1.105 19 L CA 1.871 56.857 54.840 0.244 0.000 0.775 19 L CB -1.022 41.140 42.059 0.170 0.000 0.913 19 L HN 0.318 nan 8.230 nan 0.000 0.440 20 D N -0.827 119.628 120.400 0.092 0.000 2.149 20 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 20 D C 2.143 178.468 176.300 0.041 0.000 0.972 20 D CA 0.971 55.001 54.000 0.051 0.000 0.835 20 D CB -0.031 40.791 40.800 0.037 0.000 0.966 20 D HN 0.277 nan 8.370 nan 0.000 0.476 21 L N 0.738 121.994 121.223 0.056 0.000 2.109 21 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 21 L C 2.174 179.062 176.870 0.030 0.000 1.086 21 L CA 1.167 56.029 54.840 0.036 0.000 0.760 21 L CB -0.501 41.582 42.059 0.039 0.000 0.910 21 L HN -0.156 nan 8.230 nan 0.000 0.437 22 V N -0.111 119.858 119.914 0.092 0.000 2.427 22 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 22 V C 2.715 178.784 176.094 -0.041 0.000 1.051 22 V CA 1.743 64.096 62.300 0.088 0.000 1.048 22 V CB -0.602 31.387 31.823 0.277 0.000 0.666 22 V HN 0.445 nan 8.190 nan 0.000 0.456 23 R N 0.158 120.656 120.500 -0.004 0.000 2.073 23 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 23 R C 2.442 178.697 176.300 -0.075 0.000 1.134 23 R CA 1.786 57.865 56.100 -0.035 0.000 0.952 23 R CB -0.420 29.876 30.300 -0.007 0.000 0.850 23 R HN 0.485 nan 8.270 nan 0.000 0.433 24 K N 1.019 121.384 120.400 -0.058 0.000 2.009 24 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 24 K C 1.950 178.481 176.600 -0.115 0.000 1.049 24 K CA 1.745 57.993 56.287 -0.065 0.000 0.929 24 K CB -0.070 32.406 32.500 -0.039 0.000 0.714 24 K HN -0.001 nan 8.250 nan 0.000 0.440 25 V N 1.409 121.224 119.914 -0.165 0.000 2.407 25 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 25 V C 2.516 178.347 176.094 -0.440 0.000 1.055 25 V CA 1.840 63.986 62.300 -0.256 0.000 1.049 25 V CB -0.706 30.959 31.823 -0.263 0.000 0.662 25 V HN 0.531 nan 8.190 nan 0.000 0.455 26 A N 0.041 122.546 122.820 -0.525 0.000 1.877 26 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 26 A C 2.216 179.685 177.584 -0.192 0.000 1.186 26 A CA 2.013 53.759 52.037 -0.485 0.000 0.620 26 A CB -0.500 18.340 19.000 -0.267 0.000 0.822 26 A HN 0.513 nan 8.150 nan 0.000 0.443 27 E N 0.599 120.721 120.200 -0.130 0.000 2.077 27 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 27 E C 1.975 178.543 176.600 -0.054 0.000 0.989 27 E CA 1.653 58.013 56.400 -0.066 0.000 0.800 27 E CB -0.368 29.303 29.700 -0.049 0.000 0.746 27 E HN 0.803 nan 8.360 nan 0.000 0.452 28 E N -0.548 119.609 120.200 -0.071 0.000 2.472 28 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 28 E C 0.968 177.552 176.600 -0.025 0.000 1.046 28 E CA 0.831 57.205 56.400 -0.043 0.000 0.871 28 E CB -0.201 29.472 29.700 -0.045 0.000 0.806 28 E HN 0.239 nan 8.360 nan 0.000 0.533 29 N N 0.183 118.865 118.700 -0.031 0.000 2.205 29 N HA 0.062 4.802 4.740 -0.000 0.000 0.201 29 N C 0.356 175.886 175.510 0.033 0.000 1.128 29 N CA 0.554 53.618 53.050 0.022 0.000 0.867 29 N CB 1.172 39.702 38.487 0.072 0.000 0.996 29 N HN 0.326 nan 8.380 nan 0.000 0.503 30 G N 2.461 111.267 108.800 0.010 0.000 2.256 30 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.272 30 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.272 30 G C -0.036 174.882 174.900 0.030 0.000 1.076 30 G CA 0.762 45.872 45.100 0.016 0.000 0.882 30 G HN 0.362 nan 8.290 nan 0.000 0.497 31 M N -1.702 117.918 119.600 0.033 0.000 2.683 31 M HA 0.757 5.237 4.480 -0.000 0.000 0.274 31 M C 0.323 176.651 176.300 0.046 0.000 1.272 31 M CA -0.573 54.761 55.300 0.056 0.000 0.833 31 M CB 1.415 34.079 32.600 0.108 0.000 1.708 31 M HN 0.619 nan 8.290 nan 0.000 0.463 32 S N 0.214 115.946 115.700 0.053 0.000 2.614 32 S HA 0.369 4.839 4.470 -0.000 0.000 0.265 32 S C 0.912 175.562 174.600 0.084 0.000 1.303 32 S CA -0.799 57.427 58.200 0.044 0.000 1.000 32 S CB 1.349 64.567 63.200 0.031 0.000 0.935 32 S HN 0.552 nan 8.310 nan 0.000 0.551 33 V N 1.630 121.584 119.914 0.066 0.000 2.407 33 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 33 V C 2.647 178.829 176.094 0.146 0.000 1.055 33 V CA 2.344 64.709 62.300 0.108 0.000 1.049 33 V CB -1.446 30.409 31.823 0.053 0.000 0.662 33 V HN 0.972 nan 8.190 nan 0.000 0.455 34 N N 0.220 118.974 118.700 0.090 0.000 2.223 34 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 34 N C 1.793 177.376 175.510 0.122 0.000 1.016 34 N CA 1.808 54.910 53.050 0.087 0.000 0.863 34 N CB -0.070 38.440 38.487 0.038 0.000 0.983 34 N HN 0.465 nan 8.380 nan 0.000 0.429 35 S N -1.317 114.455 115.700 0.120 0.000 2.421 35 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 35 S C 1.516 176.241 174.600 0.208 0.000 1.035 35 S CA 0.128 58.404 58.200 0.127 0.000 0.953 35 S CB -0.500 62.746 63.200 0.077 0.000 0.810 35 S HN 0.479 nan 8.310 nan 0.000 0.497 36 Y N 2.713 123.070 120.300 0.094 0.000 2.145 36 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 36 Y C 1.814 177.783 175.900 0.115 0.000 1.145 36 Y CA 1.263 59.420 58.100 0.094 0.000 1.148 36 Y CB -0.481 38.023 38.460 0.074 0.000 0.981 36 Y HN 0.148 nan 8.280 nan 0.000 0.507 37 I N -0.989 119.664 120.570 0.138 0.000 2.394 37 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 37 I C 2.088 178.219 176.117 0.022 0.000 1.136 37 I CA 1.472 62.799 61.300 0.045 0.000 1.425 37 I CB -0.588 37.522 38.000 0.182 0.000 1.079 37 I HN 0.267 nan 8.210 nan 0.000 0.425 38 Y N 1.532 121.822 120.300 -0.017 0.000 2.181 38 Y HA -0.329 4.220 4.550 -0.001 0.000 0.288 38 Y C 2.767 178.644 175.900 -0.038 0.000 1.146 38 Y CA 2.002 60.098 58.100 -0.006 0.000 1.164 38 Y CB -0.215 38.257 38.460 0.019 0.000 0.982 38 Y HN 0.161 nan 8.280 nan 0.000 0.515 39 Q N -0.429 119.417 119.800 0.076 0.000 2.050 39 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 39 Q C 2.185 178.087 176.000 -0.163 0.000 0.980 39 Q CA 1.760 57.548 55.803 -0.026 0.000 0.840 39 Q CB -0.325 28.396 28.738 -0.028 0.000 0.898 39 Q HN 0.518 nan 8.270 nan 0.000 0.424 40 L N 0.057 121.117 121.223 -0.273 0.000 2.012 40 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 40 L C 2.340 179.071 176.870 -0.231 0.000 1.073 40 L CA 1.462 56.132 54.840 -0.284 0.000 0.748 40 L CB -0.726 41.133 42.059 -0.334 0.000 0.891 40 L HN 0.120 nan 8.230 nan 0.000 0.431 41 V N -1.044 118.733 119.914 -0.228 0.000 2.343 41 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 41 V C 2.527 178.441 176.094 -0.300 0.000 1.051 41 V CA 1.607 63.732 62.300 -0.292 0.000 1.036 41 V CB -0.577 31.113 31.823 -0.222 0.000 0.654 41 V HN 0.373 nan 8.190 nan 0.000 0.451 42 M N -0.507 118.974 119.600 -0.198 0.000 2.159 42 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 42 M C 2.076 178.388 176.300 0.021 0.000 1.063 42 M CA 1.407 56.693 55.300 -0.024 0.000 1.110 42 M CB -1.145 31.377 32.600 -0.130 0.000 1.374 42 M HN 0.338 nan 8.290 nan 0.000 0.411 43 E N 0.009 120.166 120.200 -0.071 0.000 2.371 43 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 43 E C 2.002 178.547 176.600 -0.092 0.000 1.012 43 E CA 0.982 57.352 56.400 -0.049 0.000 0.860 43 E CB -0.302 29.363 29.700 -0.058 0.000 0.811 43 E HN 0.577 nan 8.360 nan 0.000 0.502 44 S N -0.062 115.508 115.700 -0.217 0.000 2.481 44 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 44 S C 1.694 176.116 174.600 -0.296 0.000 0.996 44 S CA 0.256 58.285 58.200 -0.285 0.000 0.942 44 S CB -0.466 62.499 63.200 -0.391 0.000 0.768 44 S HN 0.059 nan 8.310 nan 0.000 0.520 45 F N 2.192 122.101 119.950 -0.068 0.000 2.502 45 F HA 0.289 4.817 4.527 0.001 0.000 0.298 45 F C 1.523 177.296 175.800 -0.044 0.000 1.111 45 F CA 0.264 58.230 58.000 -0.057 0.000 1.445 45 F CB -0.236 38.725 39.000 -0.065 0.000 1.081 45 F HN 0.152 nan 8.300 nan 0.000 0.558 46 K N 0.000 120.455 120.400 0.091 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.316 56.287 0.048 0.000 0.838 46 K CB 0.000 32.521 32.500 0.035 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543