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 2wh2_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.596 176.600 -0.007 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.510 32.500 0.017 0.000 1.064 3 V N 4.208 124.112 119.914 -0.016 0.000 2.398 3 V HA 0.659 4.779 4.120 0.000 0.000 0.286 3 V C -0.024 176.050 176.094 -0.034 0.000 1.026 3 V CA -0.338 61.940 62.300 -0.038 0.000 0.868 3 V CB 1.406 33.209 31.823 -0.033 0.000 0.982 3 V HN 0.600 nan 8.190 nan 0.000 0.443 4 R N 3.841 124.314 120.500 -0.045 0.000 2.855 4 R HA 0.676 5.016 4.340 0.000 0.000 0.274 4 R C 0.284 176.560 176.300 -0.039 0.000 0.997 4 R CA -0.175 55.903 56.100 -0.035 0.000 0.856 4 R CB 1.044 31.328 30.300 -0.027 0.000 1.378 4 R HN 0.443 nan 8.270 nan 0.000 0.462 5 A N 0.841 123.643 122.820 -0.030 0.000 1.878 5 A HA 0.095 4.415 4.320 0.000 0.000 0.213 5 A C 0.855 178.423 177.584 -0.027 0.000 1.192 5 A CA 1.263 53.284 52.037 -0.028 0.000 0.619 5 A CB -0.406 18.582 19.000 -0.021 0.000 0.837 5 A HN 0.708 nan 8.150 nan 0.000 0.446 6 S N 0.198 115.883 115.700 -0.025 0.000 2.420 6 S HA 0.577 5.048 4.470 0.000 0.000 0.313 6 S C -0.753 173.831 174.600 -0.027 0.000 1.079 6 S CA -0.668 57.518 58.200 -0.023 0.000 1.104 6 S CB 1.038 64.226 63.200 -0.020 0.000 0.969 6 S HN 0.204 nan 8.310 nan 0.000 0.471 7 V N 4.990 124.888 119.914 -0.028 0.000 2.370 7 V HA 0.512 4.632 4.120 0.000 0.000 0.283 7 V C 0.152 176.232 176.094 -0.023 0.000 1.023 7 V CA -0.431 61.853 62.300 -0.028 0.000 0.857 7 V CB 0.865 32.669 31.823 -0.031 0.000 0.985 7 V HN 0.944 nan 8.190 nan 0.000 0.443 8 K N 3.470 123.853 120.400 -0.029 0.000 2.047 8 K HA 0.707 5.027 4.320 0.000 0.000 0.244 8 K C -0.615 175.961 176.600 -0.041 0.000 1.048 8 K CA -1.156 55.113 56.287 -0.031 0.000 0.871 8 K CB 1.624 34.103 32.500 -0.034 0.000 1.445 8 K HN 0.426 nan 8.250 nan 0.000 0.514 9 R N 0.516 120.988 120.500 -0.048 0.000 2.598 9 R HA 0.473 4.813 4.340 0.000 0.000 0.279 9 R C 0.285 176.515 176.300 -0.116 0.000 0.984 9 R CA -0.282 55.781 56.100 -0.063 0.000 0.999 9 R CB 0.833 31.113 30.300 -0.034 0.000 1.114 9 R HN 0.514 nan 8.270 nan 0.000 0.493 10 I N -0.676 119.779 120.570 -0.193 0.000 4.442 10 I HA 0.207 4.377 4.170 0.000 0.000 0.331 10 I C -0.158 175.844 176.117 -0.191 0.000 1.364 10 I CA -0.011 61.102 61.300 -0.312 0.000 1.207 10 I CB 0.740 38.283 38.000 -0.761 0.000 1.298 10 I HN 0.471 nan 8.210 nan 0.000 0.463 11 C N 0.493 119.758 119.300 -0.058 0.000 3.312 11 C HA 0.317 4.777 4.460 0.000 0.000 0.368 11 C C 0.643 175.648 174.990 0.026 0.000 2.465 11 C CA -0.265 58.780 59.018 0.045 0.000 1.359 11 C CB 1.618 29.441 27.740 0.139 0.000 2.896 11 C HN 0.510 nan 8.230 nan 0.000 0.470 12 D N -0.465 119.958 120.400 0.038 0.000 2.474 12 D HA 0.059 4.699 4.640 0.000 0.000 0.213 12 D C -0.145 176.172 176.300 0.029 0.000 1.120 12 D CA 0.317 54.332 54.000 0.024 0.000 0.836 12 D CB 0.121 40.934 40.800 0.021 0.000 1.019 12 D HN 0.469 nan 8.370 nan 0.000 0.507 13 K N 1.149 121.578 120.400 0.047 0.000 2.562 13 K HA 0.444 4.764 4.320 0.000 0.000 0.206 13 K C -1.067 175.574 176.600 0.068 0.000 1.033 13 K CA -0.402 55.914 56.287 0.048 0.000 1.029 13 K CB 1.036 33.563 32.500 0.045 0.000 1.393 13 K HN 0.231 nan 8.250 nan 0.000 0.539 14 C N -0.414 118.916 119.300 0.050 0.000 3.097 14 C HA 0.330 4.790 4.460 0.000 0.000 0.422 14 C C -0.756 174.254 174.990 0.033 0.000 0.999 14 C CA -1.568 57.482 59.018 0.055 0.000 1.235 14 C CB -0.001 27.777 27.740 0.063 0.000 1.615 14 C HN 0.563 nan 8.230 nan 0.000 0.553 15 K N 1.763 122.182 120.400 0.031 0.000 2.118 15 K HA 0.612 4.932 4.320 0.000 0.000 0.267 15 K C -0.088 176.529 176.600 0.029 0.000 0.991 15 K CA -0.590 55.710 56.287 0.022 0.000 0.916 15 K CB 1.764 34.273 32.500 0.014 0.000 1.041 15 K HN 0.568 nan 8.250 nan 0.000 0.455 16 V N 4.141 124.069 119.914 0.024 0.000 2.224 16 V HA 0.078 4.198 4.120 0.000 0.000 0.289 16 V C 0.468 176.583 176.094 0.036 0.000 1.518 16 V CA -0.434 61.885 62.300 0.030 0.000 1.533 16 V CB -0.865 30.970 31.823 0.020 0.000 1.460 16 V HN 0.651 nan 8.190 nan 0.000 0.515 17 I N 2.803 123.397 120.570 0.041 0.000 2.752 17 I HA 0.118 4.288 4.170 0.000 0.000 0.287 17 I C 0.840 176.996 176.117 0.065 0.000 1.188 17 I CA 0.705 62.021 61.300 0.028 0.000 1.427 17 I CB 0.589 38.585 38.000 -0.006 0.000 1.365 17 I HN 0.507 nan 8.210 nan 0.000 0.585 18 R N 7.502 128.025 120.500 0.038 0.000 2.415 18 R HA 0.352 4.692 4.340 0.000 0.000 0.292 18 R C -0.807 175.510 176.300 0.028 0.000 1.295 18 R CA -0.691 55.450 56.100 0.068 0.000 1.137 18 R CB 0.534 30.863 30.300 0.047 0.000 1.135 18 R HN 0.719 nan 8.270 nan 0.000 0.560 19 R N 2.736 123.254 120.500 0.030 0.000 2.439 19 R HA 0.345 4.685 4.340 0.000 0.000 0.310 19 R C -0.855 175.435 176.300 -0.018 0.000 0.955 19 R CA -0.624 55.384 56.100 -0.154 0.000 0.853 19 R CB 0.742 30.770 30.300 -0.454 0.000 1.171 19 R HN 0.809 nan 8.270 nan 0.000 0.449 20 H N 1.990 121.108 119.070 0.080 0.000 2.984 20 H HA -0.154 4.402 4.556 0.000 0.000 0.297 20 H C 1.055 176.438 175.328 0.092 0.000 1.295 20 H CA 0.401 56.502 56.048 0.087 0.000 1.158 20 H CB -1.196 28.633 29.762 0.112 0.000 1.361 20 H HN 1.224 nan 8.280 nan 0.000 0.416 21 G N 0.129 109.034 108.800 0.174 0.000 2.302 21 G HA2 -0.414 3.546 3.960 0.000 0.000 0.263 21 G HA3 -0.414 3.546 3.960 0.000 0.000 0.263 21 G C 0.487 175.448 174.900 0.102 0.000 0.995 21 G CA 0.777 45.943 45.100 0.110 0.000 0.622 21 G HN 0.537 nan 8.290 nan 0.000 0.538 22 R N 0.074 120.669 120.500 0.159 0.000 2.297 22 R HA 0.494 4.834 4.340 0.000 0.000 0.308 22 R C -0.062 176.317 176.300 0.132 0.000 1.029 22 R CA -0.533 55.624 56.100 0.095 0.000 0.929 22 R CB 1.868 32.209 30.300 0.068 0.000 1.046 22 R HN 0.083 nan 8.270 nan 0.000 0.461 23 V N 5.292 125.217 119.914 0.019 0.000 2.356 23 V HA 0.128 4.248 4.120 0.000 0.000 0.258 23 V C -0.326 175.776 176.094 0.013 0.000 1.065 23 V CA -0.263 62.066 62.300 0.050 0.000 0.935 23 V CB -0.769 31.060 31.823 0.010 0.000 1.061 23 V HN 0.562 nan 8.190 nan 0.000 0.484 24 Y N 3.226 123.522 120.300 -0.006 0.000 2.418 24 Y HA 0.700 5.250 4.550 0.000 0.000 0.327 24 Y C 0.365 176.262 175.900 -0.003 0.000 1.309 24 Y CA -0.892 57.205 58.100 -0.004 0.000 1.423 24 Y CB 1.418 39.871 38.460 -0.012 0.000 1.423 24 Y HN 0.275 nan 8.280 nan 0.000 0.532 25 V N 2.474 122.504 119.914 0.193 0.000 2.655 25 V HA 0.364 4.484 4.120 0.000 0.000 0.301 25 V C -0.981 175.178 176.094 0.108 0.000 1.082 25 V CA -0.809 61.556 62.300 0.108 0.000 0.899 25 V CB 1.492 33.352 31.823 0.061 0.000 1.014 25 V HN 0.479 nan 8.190 nan 0.000 0.429 26 I N 3.913 124.531 120.570 0.079 0.000 2.474 26 I HA 0.793 4.963 4.170 0.000 0.000 0.294 26 I C -0.159 175.998 176.117 0.067 0.000 1.005 26 I CA -0.459 60.880 61.300 0.066 0.000 1.113 26 I CB 1.801 39.819 38.000 0.031 0.000 1.289 26 I HN 0.662 nan 8.210 nan 0.000 0.436 27 C N 3.908 123.253 119.300 0.076 0.000 3.259 27 C HA 0.353 4.813 4.460 0.000 0.000 0.328 27 C C 1.645 176.653 174.990 0.030 0.000 1.425 27 C CA -0.268 58.799 59.018 0.082 0.000 1.465 27 C CB 2.088 29.941 27.740 0.188 0.000 1.890 27 C HN 0.977 nan 8.230 nan 0.000 0.450 28 E N 1.356 121.561 120.200 0.009 0.000 2.028 28 E HA -0.105 4.245 4.350 0.000 0.000 0.191 28 E C 0.508 177.077 176.600 -0.052 0.000 0.988 28 E CA 1.202 57.591 56.400 -0.019 0.000 0.799 28 E CB -0.241 29.447 29.700 -0.020 0.000 0.755 28 E HN 0.833 nan 8.360 nan 0.000 0.447 29 N N 1.092 119.721 118.700 -0.119 0.000 2.444 29 N HA 0.131 4.871 4.740 0.000 0.000 0.271 29 N C -1.859 173.564 175.510 -0.144 0.000 1.069 29 N CA -1.182 51.766 53.050 -0.170 0.000 0.965 29 N CB 1.557 39.871 38.487 -0.289 0.000 1.092 29 N HN -0.153 nan 8.380 nan 0.000 0.476 30 P HA -0.213 nan 4.420 nan 0.000 0.220 30 P C 0.642 177.938 177.300 -0.008 0.000 1.144 30 P CA 1.205 64.291 63.100 -0.023 0.000 0.800 30 P CB 0.222 31.913 31.700 -0.015 0.000 0.772 31 K N -0.920 119.445 120.400 -0.057 0.000 2.360 31 K HA -0.124 4.196 4.320 0.000 0.000 0.201 31 K C 1.671 178.377 176.600 0.176 0.000 1.046 31 K CA 0.913 57.211 56.287 0.018 0.000 0.945 31 K CB -0.342 32.148 32.500 -0.015 0.000 0.750 31 K HN 0.513 nan 8.250 nan 0.000 0.464 32 H N -0.537 118.541 119.070 0.014 0.000 2.551 32 H HA 0.118 4.674 4.556 0.000 0.000 0.271 32 H C -0.096 175.246 175.328 0.023 0.000 0.984 32 H CA -0.369 55.688 56.048 0.015 0.000 1.164 32 H CB 0.501 30.270 29.762 0.013 0.000 1.437 32 H HN -0.112 nan 8.280 nan 0.000 0.550 33 K N 2.714 123.198 120.400 0.140 0.000 2.319 33 K HA -0.022 4.298 4.320 0.000 0.000 0.277 33 K C -0.184 176.472 176.600 0.093 0.000 1.111 33 K CA 0.396 56.748 56.287 0.108 0.000 1.093 33 K CB 0.238 32.789 32.500 0.085 0.000 0.910 33 K HN 0.363 nan 8.250 nan 0.000 0.452 34 Q N 2.188 122.040 119.800 0.087 0.000 2.257 34 Q HA 0.450 4.790 4.340 0.000 0.000 0.262 34 Q C -0.478 175.531 176.000 0.014 0.000 0.997 34 Q CA -0.769 55.058 55.803 0.040 0.000 0.873 34 Q CB 2.475 31.224 28.738 0.017 0.000 1.312 34 Q HN 0.442 nan 8.270 nan 0.000 0.450 35 R N 0.528 120.977 120.500 -0.085 0.000 2.885 35 R HA 0.367 4.707 4.340 0.000 0.000 0.260 35 R C -1.648 174.523 176.300 -0.215 0.000 1.107 35 R CA -0.539 55.388 56.100 -0.288 0.000 0.978 35 R CB 2.048 32.116 30.300 -0.387 0.000 1.227 35 R HN 0.604 nan 8.270 nan 0.000 0.473 36 Q N 0.624 120.263 119.800 -0.269 0.000 2.309 36 Q HA 0.574 4.914 4.340 0.000 0.000 0.270 36 Q C -1.377 174.547 176.000 -0.126 0.000 1.023 36 Q CA -0.520 55.192 55.803 -0.151 0.000 0.758 36 Q CB 2.069 30.737 28.738 -0.115 0.000 1.247 36 Q HN 0.845 nan 8.270 nan 0.000 0.455 37 G N 0.000 108.749 108.800 -0.084 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925