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 2i2v_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.622 122.034 120.400 0.021 0.000 2.326 2 K HA 0.401 4.721 4.320 0.000 0.000 0.275 2 K C 0.864 177.472 176.600 0.012 0.000 1.018 2 K CA -0.237 56.060 56.287 0.016 0.000 0.962 2 K CB 1.898 34.408 32.500 0.017 0.000 0.953 2 K HN 0.597 nan 8.250 nan 0.000 0.475 3 V N 0.425 120.344 119.914 0.008 0.000 2.484 3 V HA 0.096 4.216 4.120 0.000 0.000 0.236 3 V C 0.718 176.814 176.094 0.004 0.000 1.062 3 V CA -0.003 62.300 62.300 0.006 0.000 1.081 3 V CB -0.780 31.046 31.823 0.005 0.000 0.751 3 V HN 0.949 nan 8.190 nan 0.000 0.484 4 R N 0.152 120.653 120.500 0.003 0.000 3.673 4 R HA -0.221 4.119 4.340 0.000 0.000 0.551 4 R C 0.811 177.111 176.300 0.000 0.000 0.241 4 R CA 0.851 56.952 56.100 0.001 0.000 1.708 4 R CB -1.760 28.539 30.300 -0.000 0.000 0.969 4 R HN 0.827 nan 8.270 nan 0.000 0.581 5 A N -0.453 122.366 122.820 -0.001 0.000 2.340 5 A HA 0.269 4.589 4.320 0.000 0.000 0.213 5 A C -0.077 177.506 177.584 -0.002 0.000 1.299 5 A CA 0.350 52.386 52.037 -0.001 0.000 0.994 5 A CB 0.766 19.765 19.000 -0.001 0.000 1.132 5 A HN 0.341 nan 8.150 nan 0.000 0.519 6 S N 0.314 116.012 115.700 -0.004 0.000 2.130 6 S HA 0.289 4.759 4.470 0.000 0.000 0.165 6 S C 0.881 175.477 174.600 -0.007 0.000 1.677 6 S CA 0.085 58.282 58.200 -0.006 0.000 1.227 6 S CB 0.844 64.040 63.200 -0.007 0.000 1.115 6 S HN 0.458 nan 8.310 nan 0.000 0.452 7 V N 2.713 122.624 119.914 -0.005 0.000 2.227 7 V HA -0.122 3.998 4.120 0.000 0.000 0.249 7 V C 0.784 176.871 176.094 -0.011 0.000 1.046 7 V CA 2.381 64.678 62.300 -0.004 0.000 1.015 7 V CB -0.587 31.236 31.823 -0.000 0.000 0.648 7 V HN 0.967 nan 8.190 nan 0.000 0.460 8 K N -0.656 119.737 120.400 -0.011 0.000 7.548 8 K HA -0.199 4.121 4.320 0.000 0.000 0.614 8 K C -0.201 176.383 176.600 -0.026 0.000 2.594 8 K CA 0.814 57.090 56.287 -0.017 0.000 1.990 8 K CB -0.138 32.349 32.500 -0.021 0.000 2.036 8 K HN 0.859 nan 8.250 nan 0.000 0.281 9 K N 3.616 124.001 120.400 -0.025 0.000 2.229 9 K HA 0.152 4.472 4.320 0.000 0.000 0.250 9 K C 0.891 177.443 176.600 -0.081 0.000 1.016 9 K CA 0.352 56.619 56.287 -0.034 0.000 0.866 9 K CB 0.151 32.640 32.500 -0.019 0.000 1.028 9 K HN 0.532 nan 8.250 nan 0.000 0.514 10 L N -1.560 119.583 121.223 -0.134 0.000 3.112 10 L HA 0.230 4.570 4.340 0.000 0.000 0.166 10 L C 0.667 177.410 176.870 -0.211 0.000 1.170 10 L CA -0.015 54.662 54.840 -0.272 0.000 0.854 10 L CB 0.331 42.000 42.059 -0.651 0.000 1.424 10 L HN 0.921 nan 8.230 nan 0.000 0.542 11 C N -0.621 118.577 119.300 -0.170 0.000 2.352 11 C HA 0.318 4.778 4.460 0.000 0.000 0.387 11 C C 1.959 176.975 174.990 0.043 0.000 1.294 11 C CA -0.600 58.428 59.018 0.017 0.000 2.137 11 C CB 1.098 28.977 27.740 0.232 0.000 2.146 11 C HN 0.649 nan 8.230 nan 0.000 0.559 12 R N 0.776 121.304 120.500 0.047 0.000 2.293 12 R HA -0.047 4.293 4.340 0.000 0.000 0.219 12 R C 0.462 176.788 176.300 0.043 0.000 1.091 12 R CA 1.785 57.905 56.100 0.033 0.000 1.004 12 R CB -0.946 29.370 30.300 0.026 0.000 0.865 12 R HN 0.826 nan 8.270 nan 0.000 0.469 13 N N 0.327 119.069 118.700 0.070 0.000 2.575 13 N HA 0.147 4.887 4.740 0.000 0.000 0.275 13 N C -1.227 174.332 175.510 0.081 0.000 1.202 13 N CA -0.632 52.456 53.050 0.063 0.000 0.945 13 N CB 0.668 39.187 38.487 0.054 0.000 1.247 13 N HN 0.151 nan 8.380 nan 0.000 0.510 14 C N 0.526 119.866 119.300 0.067 0.000 2.316 14 C HA 0.265 4.725 4.460 0.000 0.000 0.324 14 C C 1.442 176.451 174.990 0.032 0.000 1.226 14 C CA -0.858 58.196 59.018 0.060 0.000 1.450 14 C CB 1.226 28.997 27.740 0.052 0.000 2.123 14 C HN 0.450 nan 8.230 nan 0.000 0.454 15 K N 2.533 122.949 120.400 0.028 0.000 2.005 15 K HA 0.301 4.621 4.320 0.000 0.000 0.206 15 K C 0.303 176.911 176.600 0.014 0.000 1.044 15 K CA 1.120 57.417 56.287 0.018 0.000 0.942 15 K CB -0.126 32.383 32.500 0.016 0.000 0.727 15 K HN 0.742 nan 8.250 nan 0.000 0.439 16 I N 0.558 121.136 120.570 0.015 0.000 6.513 16 I HA -0.177 3.993 4.170 0.000 0.000 0.126 16 I C -1.420 174.702 176.117 0.009 0.000 1.826 16 I CA -0.319 60.987 61.300 0.010 0.000 2.037 16 I CB -0.977 37.027 38.000 0.007 0.000 3.500 16 I HN -0.165 nan 8.210 nan 0.000 0.169 17 V N 6.023 125.942 119.914 0.009 0.000 2.483 17 V HA 0.335 4.455 4.120 0.000 0.000 0.295 17 V C 0.596 176.693 176.094 0.006 0.000 1.035 17 V CA -0.568 61.737 62.300 0.007 0.000 0.896 17 V CB 1.990 33.818 31.823 0.007 0.000 0.986 17 V HN 0.511 nan 8.190 nan 0.000 0.447 18 K N 4.818 125.221 120.400 0.005 0.000 2.319 18 K HA 0.374 4.694 4.320 0.000 0.000 0.237 18 K C 0.020 176.622 176.600 0.003 0.000 1.113 18 K CA -0.422 55.867 56.287 0.004 0.000 1.072 18 K CB 0.100 32.602 32.500 0.003 0.000 1.734 18 K HN 0.612 nan 8.250 nan 0.000 0.429 19 R N 2.464 122.967 120.500 0.004 0.000 2.490 19 R HA 0.085 4.425 4.340 0.000 0.000 0.278 19 R C 0.279 176.581 176.300 0.003 0.000 1.069 19 R CA -0.496 55.606 56.100 0.003 0.000 1.080 19 R CB 0.660 30.962 30.300 0.004 0.000 1.030 19 R HN 0.690 nan 8.270 nan 0.000 0.491 20 D N 0.910 121.312 120.400 0.002 0.000 4.372 20 D HA -0.246 4.394 4.640 0.000 0.000 0.169 20 D C 0.927 177.229 176.300 0.002 0.000 0.680 20 D CA 2.326 56.328 54.000 0.002 0.000 1.152 20 D CB -0.981 39.820 40.800 0.002 0.000 0.585 20 D HN 0.772 nan 8.370 nan 0.000 0.493 21 G N -0.559 108.242 108.800 0.002 0.000 3.581 21 G HA2 0.417 4.377 3.960 0.000 0.000 0.248 21 G HA3 0.417 4.377 3.960 0.000 0.000 0.248 21 G C 0.014 174.916 174.900 0.002 0.000 1.037 21 G CA 0.465 45.566 45.100 0.002 0.000 0.902 21 G HN 0.398 nan 8.290 nan 0.000 0.512 22 V N 2.344 122.260 119.914 0.002 0.000 2.498 22 V HA 0.345 4.465 4.120 0.000 0.000 0.279 22 V C 0.201 176.297 176.094 0.003 0.000 1.048 22 V CA -0.324 61.977 62.300 0.003 0.000 0.967 22 V CB 1.577 33.402 31.823 0.003 0.000 0.988 22 V HN 0.189 nan 8.190 nan 0.000 0.473 23 I N 6.080 126.651 120.570 0.003 0.000 2.257 23 I HA 0.307 4.477 4.170 0.000 0.000 0.290 23 I C 0.797 176.917 176.117 0.005 0.000 1.137 23 I CA -0.170 61.133 61.300 0.003 0.000 1.255 23 I CB -0.167 37.834 38.000 0.002 0.000 1.485 23 I HN 0.659 nan 8.210 nan 0.000 0.534 24 R N 3.477 123.980 120.500 0.006 0.000 2.571 24 R HA 0.685 5.025 4.340 0.000 0.000 0.259 24 R C -0.633 175.674 176.300 0.012 0.000 1.226 24 R CA -0.743 55.362 56.100 0.009 0.000 1.157 24 R CB 0.842 31.148 30.300 0.010 0.000 1.220 24 R HN 0.181 nan 8.270 nan 0.000 0.605 25 V N 1.754 121.679 119.914 0.017 0.000 2.567 25 V HA 0.311 4.431 4.120 0.000 0.000 0.298 25 V C -0.982 175.132 176.094 0.034 0.000 1.047 25 V CA -0.658 61.656 62.300 0.024 0.000 0.880 25 V CB 1.801 33.638 31.823 0.024 0.000 1.009 25 V HN 0.476 nan 8.190 nan 0.000 0.429 26 I N 3.796 124.385 120.570 0.032 0.000 2.493 26 I HA 0.546 4.716 4.170 0.000 0.000 0.298 26 I C -0.106 176.036 176.117 0.042 0.000 0.998 26 I CA -0.377 60.942 61.300 0.031 0.000 1.137 26 I CB 1.639 39.650 38.000 0.018 0.000 1.310 26 I HN 0.684 nan 8.210 nan 0.000 0.445 27 C N 4.376 123.698 119.300 0.036 0.000 2.547 27 C HA 0.484 4.944 4.460 0.000 0.000 0.313 27 C C 1.493 176.472 174.990 -0.017 0.000 1.191 27 C CA -0.208 58.829 59.018 0.031 0.000 1.474 27 C CB 1.266 29.043 27.740 0.061 0.000 2.081 27 C HN 0.982 nan 8.230 nan 0.000 0.476 28 S N 3.770 119.460 115.700 -0.016 0.000 2.371 28 S HA 0.033 4.503 4.470 0.000 0.000 0.221 28 S C 1.932 176.500 174.600 -0.053 0.000 1.036 28 S CA 0.903 59.087 58.200 -0.027 0.000 0.965 28 S CB -0.498 62.695 63.200 -0.012 0.000 0.845 28 S HN 1.129 nan 8.310 nan 0.000 0.475 29 A N 2.163 124.944 122.820 -0.065 0.000 1.858 29 A HA 0.027 4.347 4.320 0.000 0.000 0.216 29 A C 0.971 178.459 177.584 -0.160 0.000 1.190 29 A CA 0.871 52.855 52.037 -0.089 0.000 0.617 29 A CB -0.309 18.652 19.000 -0.065 0.000 0.827 29 A HN 0.627 nan 8.150 nan 0.000 0.443 30 E N -1.432 118.580 120.200 -0.314 0.000 2.248 30 E HA 0.338 4.688 4.350 0.000 0.000 0.267 30 E C -2.345 174.059 176.600 -0.327 0.000 0.877 30 E CA -2.044 54.117 56.400 -0.398 0.000 0.759 30 E CB 1.986 31.274 29.700 -0.687 0.000 1.182 30 E HN 0.015 nan 8.360 nan 0.000 0.418 31 P HA -0.084 nan 4.420 nan 0.000 0.220 31 P C 0.685 177.967 177.300 -0.030 0.000 1.152 31 P CA 0.907 63.962 63.100 -0.075 0.000 0.812 31 P CB 0.286 31.959 31.700 -0.046 0.000 0.792 32 K N -1.053 119.331 120.400 -0.027 0.000 2.520 32 K HA -0.158 4.162 4.320 0.000 0.000 0.197 32 K C 1.377 178.107 176.600 0.215 0.000 1.043 32 K CA 0.950 57.284 56.287 0.079 0.000 0.944 32 K CB -0.560 31.999 32.500 0.098 0.000 0.770 32 K HN 0.518 nan 8.250 nan 0.000 0.480 33 H N -0.253 118.817 119.070 -0.000 0.000 2.553 33 H HA 0.074 4.630 4.556 -0.000 0.000 0.265 33 H C 0.244 175.572 175.328 -0.000 0.000 0.964 33 H CA -0.321 55.727 56.048 -0.000 0.000 1.156 33 H CB 0.395 30.157 29.762 -0.000 0.000 1.411 33 H HN -0.060 nan 8.280 nan 0.000 0.558 34 K N 2.556 123.025 120.400 0.115 0.000 2.315 34 K HA -0.009 4.311 4.320 0.000 0.000 0.281 34 K C -0.571 176.057 176.600 0.047 0.000 1.086 34 K CA 0.146 56.469 56.287 0.061 0.000 1.042 34 K CB 0.240 32.760 32.500 0.033 0.000 0.949 34 K HN 0.288 nan 8.250 nan 0.000 0.450 35 Q N 2.343 122.166 119.800 0.039 0.000 2.301 35 Q HA 0.361 4.701 4.340 0.000 0.000 0.267 35 Q C 0.151 176.161 176.000 0.017 0.000 1.035 35 Q CA -0.783 55.034 55.803 0.024 0.000 0.856 35 Q CB 2.639 31.387 28.738 0.017 0.000 1.337 35 Q HN 0.462 nan 8.270 nan 0.000 0.450 36 R N 0.648 121.156 120.500 0.012 0.000 1.972 36 R HA 0.152 4.492 4.340 0.000 0.000 0.125 36 R C -0.202 176.102 176.300 0.006 0.000 1.931 36 R CA -0.252 55.854 56.100 0.009 0.000 1.656 36 R CB 0.195 30.500 30.300 0.008 0.000 1.368 36 R HN 0.714 nan 8.270 nan 0.000 0.479 37 Q N 1.389 121.192 119.800 0.005 0.000 2.477 37 Q HA 0.026 4.366 4.340 0.000 0.000 0.276 37 Q C -0.791 175.210 176.000 0.002 0.000 1.317 37 Q CA 0.166 55.971 55.803 0.003 0.000 0.963 37 Q CB -0.333 28.406 28.738 0.003 0.000 1.451 37 Q HN 0.519 nan 8.270 nan 0.000 0.492 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.100 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000