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 2nvy_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.587 177.584 0.004 0.000 1.274 25 A CA 0.000 52.040 52.037 0.005 0.000 0.836 25 A CB 0.000 19.003 19.000 0.006 0.000 0.831 26 T N -0.512 114.043 114.554 0.002 0.000 0.541 26 T HA -0.048 4.302 4.350 0.000 0.000 0.774 26 T C -0.521 174.179 174.700 0.001 0.000 0.992 26 T CA 1.070 63.168 62.100 -0.002 0.000 4.077 26 T CB -0.737 68.129 68.868 -0.004 0.000 2.303 26 T HN 1.966 nan 8.240 nan 0.000 0.398 27 L N 0.195 121.413 121.223 -0.008 0.000 2.464 27 L HA 0.749 5.089 4.340 0.000 0.000 0.266 27 L C 0.561 177.405 176.870 -0.043 0.000 0.965 27 L CA -1.037 53.800 54.840 -0.005 0.000 0.833 27 L CB 1.957 44.018 42.059 0.003 0.000 1.296 27 L HN 0.530 nan 8.230 nan 0.000 0.405 28 K N 1.434 121.806 120.400 -0.046 0.000 2.190 28 K HA 0.275 4.595 4.320 0.000 0.000 0.202 28 K C -0.609 175.762 176.600 -0.382 0.000 1.045 28 K CA 0.767 56.931 56.287 -0.205 0.000 0.976 28 K CB 0.287 32.694 32.500 -0.156 0.000 0.849 28 K HN 0.545 nan 8.250 nan 0.000 0.468 29 Y N 0.461 120.767 120.300 0.011 0.000 2.361 29 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 29 Y C 0.074 175.982 175.900 0.015 0.000 0.965 29 Y CA -1.026 57.082 58.100 0.013 0.000 1.091 29 Y CB 1.139 39.607 38.460 0.013 0.000 1.182 29 Y HN -0.132 nan 8.280 nan 0.000 0.450 30 I N 1.717 122.375 120.570 0.146 0.000 3.211 30 I HA 0.185 4.355 4.170 0.000 0.000 0.297 30 I C 0.119 176.309 176.117 0.122 0.000 1.095 30 I CA -0.378 60.984 61.300 0.104 0.000 1.239 30 I CB 0.593 38.633 38.000 0.066 0.000 1.455 30 I HN 0.589 nan 8.210 nan 0.000 0.630 31 C N 1.732 121.087 119.300 0.091 0.000 2.435 31 C HA 0.674 5.134 4.460 0.000 0.000 0.333 31 C C 1.584 176.622 174.990 0.079 0.000 1.202 31 C CA -0.163 58.910 59.018 0.091 0.000 1.830 31 C CB 0.838 28.635 27.740 0.095 0.000 2.326 31 C HN 0.947 nan 8.230 nan 0.000 0.507 32 A N 2.882 125.744 122.820 0.070 0.000 1.881 32 A HA -0.216 4.104 4.320 0.000 0.000 0.219 32 A C 1.862 179.446 177.584 0.000 0.000 1.215 32 A CA 2.581 54.632 52.037 0.023 0.000 0.648 32 A CB -0.596 18.397 19.000 -0.011 0.000 0.832 32 A HN 0.970 nan 8.150 nan 0.000 0.455 33 E N -1.672 118.531 120.200 0.006 0.000 2.175 33 E HA -0.020 4.330 4.350 0.000 0.000 0.195 33 E C 2.036 178.671 176.600 0.059 0.000 0.934 33 E CA 0.713 57.091 56.400 -0.038 0.000 0.870 33 E CB -0.105 29.408 29.700 -0.312 0.000 0.838 33 E HN 0.837 nan 8.360 nan 0.000 0.474 34 C N -0.097 119.286 119.300 0.140 0.000 2.562 34 C HA 0.313 4.773 4.460 0.000 0.000 0.266 34 C C 1.432 176.460 174.990 0.063 0.000 1.382 34 C CA -0.281 58.797 59.018 0.099 0.000 1.742 34 C CB -0.305 27.497 27.740 0.103 0.000 1.812 34 C HN 0.233 nan 8.230 nan 0.000 0.559 35 S N 0.531 116.268 115.700 0.061 0.000 3.011 35 S HA -0.202 4.268 4.470 0.000 0.000 0.278 35 S C 0.579 175.206 174.600 0.045 0.000 1.300 35 S CA 1.148 59.375 58.200 0.046 0.000 1.248 35 S CB -2.089 61.130 63.200 0.032 0.000 1.517 35 S HN 1.275 nan 8.310 nan 0.000 0.685 36 S N 1.546 117.275 115.700 0.049 0.000 2.506 36 S HA 0.280 4.750 4.470 0.000 0.000 0.291 36 S C -0.096 174.531 174.600 0.045 0.000 1.230 36 S CA -0.344 57.879 58.200 0.040 0.000 1.107 36 S CB 0.229 63.449 63.200 0.034 0.000 0.942 36 S HN 0.367 nan 8.310 nan 0.000 0.502 37 K N 3.083 123.507 120.400 0.040 0.000 2.319 37 K HA 0.067 4.387 4.320 0.000 0.000 0.277 37 K C 0.441 177.072 176.600 0.052 0.000 1.111 37 K CA -0.215 56.099 56.287 0.046 0.000 1.093 37 K CB 0.118 32.638 32.500 0.033 0.000 0.910 37 K HN 0.598 nan 8.250 nan 0.000 0.452 38 L N 2.103 123.370 121.223 0.073 0.000 2.467 38 L HA 0.137 4.477 4.340 0.000 0.000 0.193 38 L C 0.030 176.956 176.870 0.092 0.000 1.324 38 L CA 0.785 55.668 54.840 0.073 0.000 2.976 38 L CB 0.151 42.253 42.059 0.072 0.000 2.863 38 L HN 0.747 nan 8.230 nan 0.000 1.094 39 S N -0.714 115.073 115.700 0.145 0.000 3.573 39 S HA 0.024 4.494 4.470 0.000 0.000 0.853 39 S C -1.169 173.503 174.600 0.120 0.000 0.417 39 S CA -0.263 58.042 58.200 0.175 0.000 1.418 39 S CB -1.568 61.693 63.200 0.102 0.000 0.841 39 S HN 0.455 nan 8.310 nan 0.000 1.109 40 L N 4.104 125.400 121.223 0.122 0.000 2.371 40 L HA 0.746 5.086 4.340 0.000 0.000 0.262 40 L C 0.964 177.865 176.870 0.051 0.000 1.006 40 L CA -0.478 54.392 54.840 0.049 0.000 0.818 40 L CB 2.398 44.454 42.059 -0.005 0.000 1.354 40 L HN 0.736 nan 8.230 nan 0.000 0.415 41 S N 0.971 116.691 115.700 0.034 0.000 2.481 41 S HA 0.520 4.990 4.470 0.000 0.000 0.267 41 S C 0.122 174.726 174.600 0.006 0.000 1.174 41 S CA -0.726 57.494 58.200 0.034 0.000 1.027 41 S CB 0.515 63.733 63.200 0.030 0.000 1.117 41 S HN 0.488 nan 8.310 nan 0.000 0.495 42 R N 0.317 120.822 120.500 0.009 0.000 2.679 42 R HA 0.443 4.783 4.340 0.000 0.000 0.269 42 R C 0.535 176.830 176.300 -0.008 0.000 1.076 42 R CA 0.927 57.025 56.100 -0.003 0.000 1.160 42 R CB -0.156 30.147 30.300 0.004 0.000 1.054 42 R HN 0.888 nan 8.270 nan 0.000 0.507 43 T N -0.982 113.564 114.554 -0.014 0.000 6.885 43 T HA -0.174 4.176 4.350 0.000 0.000 0.286 43 T C 0.277 174.966 174.700 -0.018 0.000 2.119 43 T CA 1.418 63.510 62.100 -0.014 0.000 3.358 43 T CB -1.112 67.751 68.868 -0.008 0.000 1.764 43 T HN 0.754 nan 8.240 nan 0.000 1.202 44 D N 0.978 121.363 120.400 -0.025 0.000 2.349 44 D HA 0.392 5.032 4.640 0.000 0.000 0.224 44 D C 1.572 177.849 176.300 -0.038 0.000 1.029 44 D CA 0.899 54.881 54.000 -0.030 0.000 0.879 44 D CB -0.070 40.710 40.800 -0.034 0.000 0.906 44 D HN 0.917 nan 8.370 nan 0.000 0.528 45 A N -0.191 122.606 122.820 -0.038 0.000 5.938 45 A HA -0.296 4.024 4.320 0.000 0.000 0.284 45 A C 0.262 177.808 177.584 -0.063 0.000 1.994 45 A CA 0.809 52.821 52.037 -0.042 0.000 0.717 45 A CB -0.742 18.238 19.000 -0.032 0.000 1.191 45 A HN 0.175 nan 8.150 nan 0.000 0.377 46 V N 0.921 120.800 119.914 -0.058 0.000 2.384 46 V HA 0.563 4.683 4.120 0.000 0.000 0.257 46 V C 0.280 176.344 176.094 -0.050 0.000 0.969 46 V CA 0.231 62.487 62.300 -0.074 0.000 0.910 46 V CB 0.191 31.973 31.823 -0.069 0.000 1.150 46 V HN 0.776 nan 8.190 nan 0.000 0.481 47 R N 0.735 121.205 120.500 -0.051 0.000 2.869 47 R HA 0.805 5.145 4.340 0.000 0.000 0.263 47 R C -1.282 174.996 176.300 -0.037 0.000 1.066 47 R CA -0.470 55.607 56.100 -0.038 0.000 0.960 47 R CB 2.346 32.622 30.300 -0.040 0.000 1.221 47 R HN 0.549 nan 8.270 nan 0.000 0.474 48 C N 0.376 119.650 119.300 -0.043 0.000 2.913 48 C HA 0.508 4.968 4.460 0.000 0.000 0.322 48 C C -0.974 173.983 174.990 -0.056 0.000 1.292 48 C CA -0.832 58.164 59.018 -0.036 0.000 1.649 48 C CB 1.641 29.373 27.740 -0.013 0.000 2.139 48 C HN 0.557 nan 8.230 nan 0.000 0.475 49 K N 2.880 123.259 120.400 -0.036 0.000 2.336 49 K HA 0.232 4.552 4.320 0.000 0.000 0.290 49 K C 0.412 176.981 176.600 -0.053 0.000 1.067 49 K CA 1.020 57.285 56.287 -0.036 0.000 0.962 49 K CB 0.294 32.784 32.500 -0.016 0.000 1.008 49 K HN 0.863 nan 8.250 nan 0.000 0.467 50 D N 0.240 120.600 120.400 -0.067 0.000 3.000 50 D HA -0.201 4.439 4.640 0.000 0.000 0.201 50 D C -0.545 175.666 176.300 -0.149 0.000 1.381 50 D CA 1.749 55.702 54.000 -0.079 0.000 2.051 50 D CB -0.843 39.927 40.800 -0.051 0.000 1.331 50 D HN 0.607 nan 8.370 nan 0.000 0.502 51 C N 2.161 121.330 119.300 -0.219 0.000 2.138 51 C HA 0.642 5.102 4.460 0.000 0.000 0.398 51 C C 1.766 176.422 174.990 -0.556 0.000 1.029 51 C CA -0.297 58.396 59.018 -0.543 0.000 1.426 51 C CB -0.494 26.928 27.740 -0.529 0.000 1.652 51 C HN 0.542 nan 8.230 nan 0.000 0.486 52 G N 1.601 110.185 108.800 -0.360 0.000 3.327 52 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 52 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 52 G C 0.401 175.231 174.900 -0.117 0.000 1.261 52 G CA -0.011 44.980 45.100 -0.182 0.000 1.438 52 G HN 0.829 nan 8.290 nan 0.000 0.530 53 H N 0.725 119.790 119.070 -0.008 0.000 3.215 53 H HA 0.068 4.624 4.556 0.000 0.000 0.253 53 H C 1.032 176.352 175.328 -0.014 0.000 1.102 53 H CA 0.058 56.101 56.048 -0.008 0.000 1.482 53 H CB 0.317 30.078 29.762 -0.002 0.000 1.542 53 H HN 0.345 nan 8.280 nan 0.000 0.498 54 R N 3.289 123.848 120.500 0.097 0.000 3.441 54 R HA 0.090 4.430 4.340 0.000 0.000 0.225 54 R C 0.745 177.061 176.300 0.025 0.000 1.756 54 R CA 0.262 56.384 56.100 0.035 0.000 1.504 54 R CB -0.082 30.229 30.300 0.020 0.000 1.183 54 R HN 0.549 nan 8.270 nan 0.000 0.567 55 I N -0.413 120.182 120.570 0.043 0.000 3.632 55 I HA 0.078 4.248 4.170 0.000 0.000 0.246 55 I C 0.007 176.136 176.117 0.020 0.000 1.125 55 I CA -0.333 60.983 61.300 0.026 0.000 1.519 55 I CB 0.155 38.169 38.000 0.023 0.000 1.555 55 I HN 0.046 nan 8.210 nan 0.000 0.452 56 L N 3.155 124.403 121.223 0.042 0.000 2.912 56 L HA -0.164 4.176 4.340 0.000 0.000 0.582 56 L C -0.686 176.243 176.870 0.098 0.000 1.001 56 L CA -0.155 54.719 54.840 0.056 0.000 1.305 56 L CB -1.407 40.643 42.059 -0.015 0.000 1.620 56 L HN 0.211 nan 8.230 nan 0.000 0.785 57 L N 3.753 125.044 121.223 0.113 0.000 2.453 57 L HA 0.257 4.597 4.340 0.000 0.000 0.261 57 L C 1.527 178.516 176.870 0.197 0.000 1.179 57 L CA -0.231 54.681 54.840 0.121 0.000 0.813 57 L CB 0.665 42.768 42.059 0.073 0.000 1.110 57 L HN 0.597 nan 8.230 nan 0.000 0.466 58 K N 1.744 122.233 120.400 0.147 0.000 2.437 58 K HA 0.174 4.494 4.320 0.000 0.000 0.198 58 K C 0.184 176.734 176.600 -0.084 0.000 1.024 58 K CA 0.348 56.675 56.287 0.066 0.000 1.148 58 K CB -0.136 32.392 32.500 0.045 0.000 0.860 58 K HN 0.749 nan 8.250 nan 0.000 0.515 59 A N 1.027 123.837 122.820 -0.016 0.000 3.785 59 A HA -0.258 4.062 4.320 0.000 0.000 0.605 59 A C 0.233 177.787 177.584 -0.049 0.000 1.607 59 A CA 0.773 52.790 52.037 -0.033 0.000 1.736 59 A CB -0.470 18.498 19.000 -0.053 0.000 2.564 59 A HN 0.574 nan 8.150 nan 0.000 0.577 60 R N -0.428 120.055 120.500 -0.029 0.000 2.896 60 R HA 0.552 4.892 4.340 0.000 0.000 0.258 60 R C 0.819 177.100 176.300 -0.033 0.000 1.240 60 R CA 0.539 56.628 56.100 -0.019 0.000 1.109 60 R CB 0.115 30.414 30.300 -0.002 0.000 1.081 60 R HN 1.123 nan 8.270 nan 0.000 0.562 61 T N -1.105 113.439 114.554 -0.017 0.000 2.940 61 T HA 0.345 4.695 4.350 0.000 0.000 0.288 61 T C 0.087 174.782 174.700 -0.009 0.000 1.033 61 T CA -0.989 61.099 62.100 -0.021 0.000 1.033 61 T CB 1.758 70.615 68.868 -0.018 0.000 1.079 61 T HN 0.346 nan 8.240 nan 0.000 0.496 62 K N 0.057 120.449 120.400 -0.012 0.000 2.393 62 K HA 0.125 4.445 4.320 0.000 0.000 0.193 62 K C 1.750 178.349 176.600 -0.002 0.000 1.026 62 K CA -0.002 56.281 56.287 -0.005 0.000 1.064 62 K CB 0.025 32.520 32.500 -0.009 0.000 0.833 62 K HN 0.618 nan 8.250 nan 0.000 0.521 63 R N 1.820 122.317 120.500 -0.006 0.000 2.858 63 R HA 0.084 4.424 4.340 0.000 0.000 0.228 63 R C -0.420 175.878 176.300 -0.003 0.000 1.471 63 R CA -0.091 56.004 56.100 -0.008 0.000 1.342 63 R CB -0.847 29.445 30.300 -0.015 0.000 1.152 63 R HN 0.020 nan 8.270 nan 0.000 0.521 64 L N 1.633 122.861 121.223 0.009 0.000 3.429 64 L HA -0.195 4.145 4.340 0.000 0.000 0.542 64 L C -0.287 176.593 176.870 0.017 0.000 1.002 64 L CA 0.563 55.417 54.840 0.023 0.000 1.149 64 L CB -0.724 41.347 42.059 0.021 0.000 0.936 64 L HN 0.224 nan 8.230 nan 0.000 0.615 65 V N 3.406 123.346 119.914 0.042 0.000 2.521 65 V HA 0.143 4.263 4.120 0.000 0.000 0.286 65 V C 0.555 176.663 176.094 0.022 0.000 1.034 65 V CA -0.172 62.122 62.300 -0.010 0.000 1.045 65 V CB 1.322 33.180 31.823 0.058 0.000 0.974 65 V HN 0.710 nan 8.190 nan 0.000 0.480 66 Q N 2.575 122.301 119.800 -0.125 0.000 2.214 66 Q HA 0.672 5.012 4.340 0.000 0.000 0.251 66 Q C -1.645 174.194 176.000 -0.268 0.000 0.936 66 Q CA -0.526 55.243 55.803 -0.055 0.000 0.894 66 Q CB 1.543 30.249 28.738 -0.054 0.000 1.252 66 Q HN 0.673 nan 8.270 nan 0.000 0.448 67 F N 0.881 120.830 119.950 -0.003 0.000 2.588 67 F HA 0.283 4.810 4.527 0.000 0.000 0.310 67 F C -0.729 175.070 175.800 -0.002 0.000 1.082 67 F CA -0.976 57.023 58.000 -0.003 0.000 0.929 67 F CB 1.939 40.938 39.000 -0.003 0.000 1.254 67 F HN 0.484 nan 8.300 nan 0.000 0.455 68 E N 0.879 121.185 120.200 0.176 0.000 2.289 68 E HA 0.490 4.840 4.350 0.000 0.000 0.278 68 E C -0.066 176.611 176.600 0.128 0.000 1.032 68 E CA -0.357 56.108 56.400 0.109 0.000 0.854 68 E CB 1.107 30.847 29.700 0.068 0.000 1.046 68 E HN 0.602 nan 8.360 nan 0.000 0.409 69 A N 3.958 126.826 122.820 0.081 0.000 2.370 69 A HA 0.094 4.414 4.320 0.000 0.000 0.238 69 A C 0.367 177.976 177.584 0.041 0.000 1.289 69 A CA -0.055 52.017 52.037 0.057 0.000 0.885 69 A CB -0.148 18.875 19.000 0.038 0.000 0.961 69 A HN 0.431 nan 8.150 nan 0.000 0.499 70 R N 0.000 120.528 120.500 0.047 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.121 56.100 0.035 0.000 0.921 70 R CB 0.000 30.317 30.300 0.029 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535