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 1b03_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKSIRIQRGP GRAFVTIG 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 4 R HA 0.000 4.348 4.340 0.014 0.000 0.208 4 R C 0.000 176.311 176.300 0.018 0.000 0.893 4 R CA 0.000 56.107 56.100 0.011 0.000 0.921 4 R CB 0.000 30.304 30.300 0.007 0.000 0.687 5 K N 1.836 122.255 120.400 0.030 0.000 2.532 5 K HA 0.357 4.704 4.320 0.044 0.000 0.265 5 K C -2.343 174.306 176.600 0.081 0.000 0.948 5 K CA -0.279 56.038 56.287 0.049 0.000 0.842 5 K CB 2.605 35.133 32.500 0.046 0.000 1.392 5 K HN 0.413 8.682 8.250 0.031 0.000 0.436 6 S N 1.572 117.357 115.700 0.142 0.000 2.588 6 S HA 0.985 5.677 4.470 0.175 -0.117 0.275 6 S C -1.309 173.511 174.600 0.366 0.000 1.130 6 S CA -1.260 57.093 58.200 0.254 0.000 0.855 6 S CB 3.387 66.776 63.200 0.316 0.000 1.116 6 S HN 0.056 8.450 8.310 0.141 0.000 0.472 7 I N -4.083 116.605 120.570 0.196 0.000 2.730 7 I HA 0.489 4.627 4.170 -0.053 0.000 0.298 7 I C -1.553 174.087 176.117 -0.794 0.000 1.089 7 I CA -1.503 59.701 61.300 -0.159 0.000 1.041 7 I CB 4.143 42.081 38.000 -0.104 0.000 1.235 7 I HN 1.151 9.353 8.210 0.168 0.109 0.423 8 R N 4.134 123.913 120.500 -1.202 0.000 2.408 8 R HA 0.461 4.333 4.340 -1.183 -0.242 0.308 8 R C 0.242 176.273 176.300 -0.449 0.000 1.210 8 R CA -1.682 53.757 56.100 -1.102 0.000 1.115 8 R CB -1.209 28.495 30.300 -0.993 0.000 1.127 8 R HN 0.187 7.955 8.270 -0.838 0.000 0.523 9 I N 1.151 121.537 120.570 -0.308 0.000 2.720 9 I HA 0.159 4.236 4.170 -0.155 0.000 0.287 9 I C -0.120 175.923 176.117 -0.124 0.000 1.090 9 I CA -1.531 59.669 61.300 -0.167 0.000 1.384 9 I CB 0.914 38.848 38.000 -0.111 0.000 1.420 9 I HN -0.467 7.548 8.210 -0.324 0.000 0.575 10 Q N 2.499 122.247 119.800 -0.088 0.000 2.322 10 Q HA -0.010 4.291 4.340 -0.065 0.000 0.203 10 Q C -0.309 175.664 176.000 -0.045 0.000 0.923 10 Q CA 0.876 56.641 55.803 -0.062 0.000 0.949 10 Q CB -0.569 28.139 28.738 -0.050 0.000 1.039 10 Q HN 0.377 8.598 8.270 -0.082 0.000 0.496 11 R N -0.969 119.503 120.500 -0.047 0.000 2.606 11 R HA 0.187 4.510 4.340 -0.027 0.000 0.249 11 R C -0.406 175.878 176.300 -0.027 0.000 1.127 11 R CA -0.746 55.335 56.100 -0.033 0.000 1.133 11 R CB 1.615 31.897 30.300 -0.030 0.000 1.243 11 R HN -0.375 7.754 8.270 -0.059 0.105 0.558 12 G N -0.961 107.828 108.800 -0.019 0.000 2.531 12 G HA2 0.240 4.432 3.960 -0.013 0.000 0.313 12 G HA3 0.240 4.194 3.960 -0.010 0.000 0.313 12 G C -1.997 172.897 174.900 -0.009 0.000 1.238 12 G CA -1.599 43.494 45.100 -0.013 0.000 0.994 12 G HN -0.124 8.155 8.290 -0.017 0.000 0.493 13 P HA 0.353 4.771 4.420 -0.004 0.000 0.274 13 P C -0.015 177.284 177.300 -0.002 0.000 1.291 13 P CA 0.743 63.842 63.100 -0.002 0.000 0.815 13 P CB 0.440 32.141 31.700 0.001 0.000 0.897 14 G N 3.725 112.522 108.800 -0.005 0.000 2.825 14 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.684 14 G HA3 -0.317 3.643 3.960 0.000 0.000 0.684 14 G C -0.879 174.015 174.900 -0.010 0.000 1.528 14 G CA -0.823 44.275 45.100 -0.005 0.000 0.963 14 G HN -0.136 8.150 8.290 -0.007 0.000 0.577 15 R N 0.342 120.834 120.500 -0.013 0.000 2.484 15 R HA -0.126 4.328 4.340 -0.046 -0.142 0.293 15 R C 0.245 176.538 176.300 -0.012 0.000 1.023 15 R CA 0.588 56.671 56.100 -0.028 0.000 1.037 15 R CB -0.177 30.107 30.300 -0.027 0.000 0.951 15 R HN 0.106 8.370 8.270 -0.009 0.000 0.418 16 A N 5.547 128.347 122.820 -0.033 0.000 2.567 16 A HA 0.373 4.737 4.320 0.074 0.000 0.289 16 A C -2.498 175.069 177.584 -0.028 0.000 1.177 16 A CA -0.847 51.202 52.037 0.021 0.000 0.694 16 A CB 2.943 21.965 19.000 0.036 0.000 1.292 16 A HN 0.164 8.271 8.150 -0.072 0.000 0.425 17 F N -0.686 119.264 119.950 -0.000 0.000 2.411 17 F HA 0.622 5.375 4.527 -0.000 -0.226 0.352 17 F C 0.009 175.809 175.800 -0.000 0.000 1.123 17 F CA -0.755 57.245 58.000 -0.000 0.000 1.044 17 F CB 2.724 41.724 39.000 -0.000 0.000 1.135 17 F HN -0.011 8.435 8.300 0.243 0.000 0.461 18 V N 3.299 123.288 119.914 0.124 0.000 2.732 18 V HA 0.511 4.689 4.120 0.097 0.000 0.310 18 V C -1.181 174.986 176.094 0.121 0.000 1.053 18 V CA -2.918 59.438 62.300 0.093 0.000 0.957 18 V CB 2.306 34.145 31.823 0.025 0.000 1.018 18 V HN 0.877 9.066 8.190 -0.001 0.000 0.452 19 T N 4.541 119.147 114.554 0.086 0.000 2.899 19 T HA 0.327 4.871 4.350 0.103 -0.133 0.284 19 T C -0.379 174.351 174.700 0.051 0.000 1.004 19 T CA 0.137 62.282 62.100 0.076 0.000 1.043 19 T CB 0.924 69.824 68.868 0.053 0.000 1.013 19 T HN -0.036 8.245 8.240 0.068 0.000 0.518 20 I N 1.539 122.137 120.570 0.047 0.000 2.957 20 I HA 0.434 4.620 4.170 0.026 0.000 0.310 20 I C -0.738 175.393 176.117 0.025 0.000 1.063 20 I CA -1.239 60.081 61.300 0.032 0.000 1.033 20 I CB 3.198 41.218 38.000 0.033 0.000 1.230 20 I HN 0.837 8.982 8.210 0.054 0.097 0.447 21 G N 0.000 108.811 108.800 0.018 0.000 0.000 21 G HA2 0.000 nan 3.960 nan 0.000 0.000 21 G HA3 0.000 3.968 3.960 0.014 0.000 0.000 21 G CA 0.000 45.108 45.100 0.014 0.000 0.000 21 G HN 0.000 8.300 8.290 0.016 0.000 0.000