For BMRB entry 19663: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.062 -0.005 RESID 3 (C): HA 4.715 4.715 4.131 0.584 RESID 3 (C): H 8.147 8.147 8.463 -0.316 RESID 4 (K): HA 4.428 4.428 4.524 -0.096 RESID 4 (K): H 8.319 8.319 8.120 0.199 RESID 5 (N): HA 4.803 4.803 4.720 0.083 RESID 5 (N): H 8.203 8.203 8.479 -0.276 RESID 6 (F): HA 4.708 4.708 4.057 0.651 RESID 7 (F): HA 4.817 4.817 4.057 0.760 RESID 8 (W): HA 4.551 4.551 4.727 -0.176 RESID 8 (W): H 8.053 8.053 7.565 0.488 RESID 9 (K): HA 4.394 4.394 4.484 -0.090 RESID 9 (K): H 7.754 7.754 8.604 -0.850 RESID 10 (T): HA 4.421 4.421 4.151 0.270 RESID 10 (T): H 7.853 7.853 8.139 -0.286 RESID 11 (F): HA 4.552 4.552 4.876 -0.324 RESID 12 (T): HA 4.610 4.610 3.962 0.648 RESID 12 (T): H 8.047 8.047 8.788 -0.741 RESID 13 (S): HA 4.726 4.726 3.679 1.047 RESID 13 (S): H 7.633 7.633 8.148 -0.515 N HA C CA CB H RESID 3 (C): ----- 0.584 ----- ----- ----- -0.316 RESID 4 (K): ----- -0.096 ----- ----- ----- 0.199 RESID 5 (N): ----- 0.083 ----- ----- ----- -0.276 RESID 6 (F): ----- 0.651 ----- ----- ----- ----- RESID 7 (F): ----- 0.760 ----- ----- ----- ----- RESID 8 (W): ----- -0.176 ----- ----- ----- 0.488 RESID 9 (K): ----- -0.090 ----- ----- ----- -0.850 RESID 10 (T): ----- 0.270 ----- ----- ----- -0.286 RESID 11 (F): ----- -0.324 ----- ----- ----- ----- RESID 12 (T): ----- 0.648 ----- ----- ----- -0.741 RESID 13 (S): ----- 1.047 ----- ----- ----- -0.515 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 13 Average Difference: -0.243 +/- 0.442 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 9 Average Difference: 0.256 +/- 0.431 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.344 -0.287 RESID 3 (C): HA 4.715 4.715 4.733 -0.018 RESID 3 (C): H 8.147 8.147 8.181 -0.034 RESID 4 (K): HA 4.428 4.428 4.557 -0.129 RESID 4 (K): H 8.319 8.319 8.220 0.099 RESID 5 (N): HA 4.803 4.803 4.755 0.048 RESID 5 (N): H 8.203 8.203 8.303 -0.100 RESID 6 (F): HA 4.708 4.708 4.153 0.555 RESID 7 (F): HA 4.817 4.817 4.060 0.757 RESID 8 (W): HA 4.551 4.551 4.678 -0.127 RESID 8 (W): H 8.053 8.053 7.982 0.071 RESID 9 (K): HA 4.394 4.394 4.471 -0.077 RESID 9 (K): H 7.754 7.754 8.620 -0.866 RESID 10 (T): HA 4.421 4.421 4.165 0.256 RESID 10 (T): H 7.853 7.853 8.477 -0.624 RESID 11 (F): HA 4.552 4.552 4.951 -0.399 RESID 12 (T): HA 4.610 4.610 3.802 0.808 RESID 12 (T): H 8.047 8.047 8.397 -0.350 RESID 13 (S): HA 4.726 4.726 3.615 1.111 RESID 13 (S): H 7.633 7.633 8.140 -0.507 N HA C CA CB H RESID 3 (C): ----- -0.018 ----- ----- ----- -0.034 RESID 4 (K): ----- -0.129 ----- ----- ----- 0.099 RESID 5 (N): ----- 0.048 ----- ----- ----- -0.100 RESID 6 (F): ----- 0.555 ----- ----- ----- ----- RESID 7 (F): ----- 0.757 ----- ----- ----- ----- RESID 8 (W): ----- -0.127 ----- ----- ----- 0.071 RESID 9 (K): ----- -0.077 ----- ----- ----- -0.866 RESID 10 (T): ----- 0.256 ----- ----- ----- -0.624 RESID 11 (F): ----- -0.399 ----- ----- ----- ----- RESID 12 (T): ----- 0.808 ----- ----- ----- -0.350 RESID 13 (S): ----- 1.111 ----- ----- ----- -0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 13 Average Difference: -0.248 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 9 Average Difference: 0.289 +/- 0.331 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.511 -0.454 RESID 3 (C): HA 4.715 4.715 4.585 0.130 RESID 3 (C): H 8.147 8.147 8.252 -0.105 RESID 4 (K): HA 4.428 4.428 4.695 -0.267 RESID 4 (K): H 8.319 8.319 8.585 -0.266 RESID 5 (N): HA 4.803 4.803 4.627 0.176 RESID 5 (N): H 8.203 8.203 8.270 -0.067 RESID 6 (F): HA 4.708 4.708 4.243 0.465 RESID 7 (F): HA 4.817 4.817 4.551 0.266 RESID 8 (W): HA 4.551 4.551 4.701 -0.150 RESID 8 (W): H 8.053 8.053 7.552 0.501 RESID 9 (K): HA 4.394 4.394 4.571 -0.177 RESID 9 (K): H 7.754 7.754 8.528 -0.774 RESID 10 (T): HA 4.421 4.421 4.131 0.290 RESID 10 (T): H 7.853 7.853 8.262 -0.409 RESID 11 (F): HA 4.552 4.552 4.467 0.085 RESID 12 (T): HA 4.610 4.610 3.926 0.684 RESID 12 (T): H 8.047 8.047 7.774 0.273 RESID 13 (S): HA 4.726 4.726 4.272 0.454 RESID 13 (S): H 7.633 7.633 8.533 -0.900 N HA C CA CB H RESID 3 (C): ----- 0.130 ----- ----- ----- -0.105 RESID 4 (K): ----- -0.267 ----- ----- ----- -0.266 RESID 5 (N): ----- 0.176 ----- ----- ----- -0.067 RESID 6 (F): ----- 0.465 ----- ----- ----- ----- RESID 7 (F): ----- 0.266 ----- ----- ----- ----- RESID 8 (W): ----- -0.150 ----- ----- ----- 0.501 RESID 9 (K): ----- -0.177 ----- ----- ----- -0.774 RESID 10 (T): ----- 0.290 ----- ----- ----- -0.409 RESID 11 (F): ----- 0.085 ----- ----- ----- ----- RESID 12 (T): ----- 0.684 ----- ----- ----- 0.273 RESID 13 (S): ----- 0.454 ----- ----- ----- -0.900 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 13 Average Difference: -0.188 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 9 Average Difference: 0.245 +/- 0.455 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.419 -0.362 RESID 3 (C): HA 4.715 4.715 4.516 0.199 RESID 3 (C): H 8.147 8.147 8.191 -0.044 RESID 4 (K): HA 4.428 4.428 4.628 -0.200 RESID 4 (K): H 8.319 8.319 8.652 -0.333 RESID 5 (N): HA 4.803 4.803 4.642 0.161 RESID 5 (N): H 8.203 8.203 8.375 -0.172 RESID 6 (F): HA 4.708 4.708 4.277 0.431 RESID 7 (F): HA 4.817 4.817 4.684 0.133 RESID 8 (W): HA 4.551 4.551 4.555 -0.004 RESID 8 (W): H 8.053 8.053 7.603 0.450 RESID 9 (K): HA 4.394 4.394 4.566 -0.172 RESID 9 (K): H 7.754 7.754 8.619 -0.865 RESID 10 (T): HA 4.421 4.421 3.857 0.564 RESID 10 (T): H 7.853 7.853 8.350 -0.497 RESID 11 (F): HA 4.552 4.552 4.441 0.111 RESID 12 (T): HA 4.610 4.610 3.875 0.735 RESID 12 (T): H 8.047 8.047 7.715 0.332 RESID 13 (S): HA 4.726 4.726 4.346 0.380 RESID 13 (S): H 7.633 7.633 8.218 -0.585 N HA C CA CB H RESID 3 (C): ----- 0.199 ----- ----- ----- -0.044 RESID 4 (K): ----- -0.200 ----- ----- ----- -0.333 RESID 5 (N): ----- 0.161 ----- ----- ----- -0.172 RESID 6 (F): ----- 0.431 ----- ----- ----- ----- RESID 7 (F): ----- 0.133 ----- ----- ----- ----- RESID 8 (W): ----- -0.004 ----- ----- ----- 0.450 RESID 9 (K): ----- -0.172 ----- ----- ----- -0.865 RESID 10 (T): ----- 0.564 ----- ----- ----- -0.497 RESID 11 (F): ----- 0.111 ----- ----- ----- ----- RESID 12 (T): ----- 0.735 ----- ----- ----- 0.332 RESID 13 (S): ----- 0.380 ----- ----- ----- -0.585 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 13 Average Difference: -0.232 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 9 Average Difference: 0.231 +/- 0.425 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.515 -0.458 RESID 3 (C): HA 4.715 4.715 4.371 0.344 RESID 3 (C): H 8.147 8.147 8.331 -0.183 RESID 4 (K): HA 4.428 4.428 4.597 -0.169 RESID 4 (K): H 8.319 8.319 8.286 0.033 RESID 5 (N): HA 4.803 4.803 4.653 0.150 RESID 5 (N): H 8.203 8.203 7.994 0.209 RESID 6 (F): HA 4.708 4.708 4.295 0.413 RESID 7 (F): HA 4.817 4.817 4.733 0.084 RESID 8 (W): HA 4.551 4.551 4.614 -0.063 RESID 8 (W): H 8.053 8.053 7.545 0.508 RESID 9 (K): HA 4.394 4.394 4.568 -0.174 RESID 9 (K): H 7.754 7.754 8.560 -0.806 RESID 10 (T): HA 4.421 4.421 3.800 0.621 RESID 10 (T): H 7.853 7.853 8.304 -0.451 RESID 11 (F): HA 4.552 4.552 4.296 0.256 RESID 12 (T): HA 4.610 4.610 3.900 0.710 RESID 12 (T): H 8.047 8.047 7.895 0.152 RESID 13 (S): HA 4.726 4.726 4.177 0.549 RESID 13 (S): H 7.633 7.633 8.368 -0.735 N HA C CA CB H RESID 3 (C): ----- 0.344 ----- ----- ----- -0.183 RESID 4 (K): ----- -0.169 ----- ----- ----- 0.033 RESID 5 (N): ----- 0.150 ----- ----- ----- 0.209 RESID 6 (F): ----- 0.413 ----- ----- ----- ----- RESID 7 (F): ----- 0.084 ----- ----- ----- ----- RESID 8 (W): ----- -0.063 ----- ----- ----- 0.508 RESID 9 (K): ----- -0.174 ----- ----- ----- -0.806 RESID 10 (T): ----- 0.621 ----- ----- ----- -0.451 RESID 11 (F): ----- 0.256 ----- ----- ----- ----- RESID 12 (T): ----- 0.710 ----- ----- ----- 0.152 RESID 13 (S): ----- 0.549 ----- ----- ----- -0.735 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 13 Average Difference: -0.262 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 9 Average Difference: 0.192 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.235 -0.178 RESID 3 (C): HA 4.715 4.715 4.155 0.560 RESID 3 (C): H 8.147 8.147 8.345 -0.198 RESID 4 (K): HA 4.428 4.428 4.552 -0.124 RESID 4 (K): H 8.319 8.319 8.609 -0.290 RESID 5 (N): HA 4.803 4.803 4.826 -0.023 RESID 5 (N): H 8.203 8.203 8.453 -0.250 RESID 6 (F): HA 4.708 4.708 4.139 0.569 RESID 7 (F): HA 4.817 4.817 4.685 0.132 RESID 8 (W): HA 4.551 4.551 4.688 -0.137 RESID 8 (W): H 8.053 8.053 8.119 -0.066 RESID 9 (K): HA 4.394 4.394 4.590 -0.196 RESID 9 (K): H 7.754 7.754 8.556 -0.802 RESID 10 (T): HA 4.421 4.421 3.783 0.638 RESID 10 (T): H 7.853 7.853 8.299 -0.446 RESID 11 (F): HA 4.552 4.552 4.407 0.144 RESID 12 (T): HA 4.610 4.610 3.852 0.758 RESID 12 (T): H 8.047 8.047 7.901 0.146 RESID 13 (S): HA 4.726 4.726 4.265 0.461 RESID 13 (S): H 7.633 7.633 8.194 -0.561 N HA C CA CB H RESID 3 (C): ----- 0.560 ----- ----- ----- -0.198 RESID 4 (K): ----- -0.124 ----- ----- ----- -0.290 RESID 5 (N): ----- -0.023 ----- ----- ----- -0.250 RESID 6 (F): ----- 0.569 ----- ----- ----- ----- RESID 7 (F): ----- 0.132 ----- ----- ----- ----- RESID 8 (W): ----- -0.137 ----- ----- ----- -0.066 RESID 9 (K): ----- -0.196 ----- ----- ----- -0.802 RESID 10 (T): ----- 0.638 ----- ----- ----- -0.446 RESID 11 (F): ----- 0.144 ----- ----- ----- ----- RESID 12 (T): ----- 0.758 ----- ----- ----- 0.146 RESID 13 (S): ----- 0.461 ----- ----- ----- -0.561 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 13 Average Difference: -0.251 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 9 Average Difference: 0.294 +/- 0.279 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.537 -0.480 RESID 3 (C): HA 4.715 4.715 4.241 0.474 RESID 3 (C): H 8.147 8.147 8.384 -0.237 RESID 4 (K): HA 4.428 4.428 4.441 -0.013 RESID 4 (K): H 8.319 8.319 8.767 -0.448 RESID 5 (N): HA 4.803 4.803 4.696 0.107 RESID 5 (N): H 8.203 8.203 8.439 -0.236 RESID 6 (F): HA 4.708 4.708 4.275 0.433 RESID 7 (F): HA 4.817 4.817 4.684 0.133 RESID 8 (W): HA 4.551 4.551 4.653 -0.102 RESID 8 (W): H 8.053 8.053 7.876 0.177 RESID 9 (K): HA 4.394 4.394 4.522 -0.128 RESID 9 (K): H 7.754 7.754 8.624 -0.870 RESID 10 (T): HA 4.421 4.421 3.825 0.596 RESID 10 (T): H 7.853 7.853 8.449 -0.596 RESID 11 (F): HA 4.552 4.552 4.447 0.105 RESID 12 (T): HA 4.610 4.610 3.920 0.690 RESID 12 (T): H 8.047 8.047 7.748 0.299 RESID 13 (S): HA 4.726 4.726 4.104 0.622 RESID 13 (S): H 7.633 7.633 8.233 -0.600 N HA C CA CB H RESID 3 (C): ----- 0.474 ----- ----- ----- -0.237 RESID 4 (K): ----- -0.013 ----- ----- ----- -0.448 RESID 5 (N): ----- 0.107 ----- ----- ----- -0.236 RESID 6 (F): ----- 0.433 ----- ----- ----- ----- RESID 7 (F): ----- 0.133 ----- ----- ----- ----- RESID 8 (W): ----- -0.102 ----- ----- ----- 0.177 RESID 9 (K): ----- -0.128 ----- ----- ----- -0.870 RESID 10 (T): ----- 0.596 ----- ----- ----- -0.596 RESID 11 (F): ----- 0.105 ----- ----- ----- ----- RESID 12 (T): ----- 0.690 ----- ----- ----- 0.299 RESID 13 (S): ----- 0.622 ----- ----- ----- -0.600 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 13 Average Difference: -0.250 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 9 Average Difference: 0.332 +/- 0.378 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.028 0.029 RESID 3 (C): HA 4.715 4.715 4.281 0.434 RESID 3 (C): H 8.147 8.147 8.421 -0.274 RESID 4 (K): HA 4.428 4.428 4.535 -0.107 RESID 4 (K): H 8.319 8.319 8.241 0.078 RESID 5 (N): HA 4.803 4.803 4.665 0.138 RESID 5 (N): H 8.203 8.203 8.387 -0.184 RESID 6 (F): HA 4.708 4.708 4.256 0.452 RESID 7 (F): HA 4.817 4.817 4.577 0.240 RESID 8 (W): HA 4.551 4.551 4.571 -0.020 RESID 8 (W): H 8.053 8.053 7.639 0.414 RESID 9 (K): HA 4.394 4.394 4.477 -0.083 RESID 9 (K): H 7.754 7.754 8.485 -0.731 RESID 10 (T): HA 4.421 4.421 4.205 0.216 RESID 10 (T): H 7.853 7.853 8.309 -0.456 RESID 11 (F): HA 4.552 4.552 4.513 0.039 RESID 12 (T): HA 4.610 4.610 3.890 0.720 RESID 12 (T): H 8.047 8.047 7.769 0.278 RESID 13 (S): HA 4.726 4.726 4.240 0.486 RESID 13 (S): H 7.633 7.633 8.361 -0.728 N HA C CA CB H RESID 3 (C): ----- 0.434 ----- ----- ----- -0.274 RESID 4 (K): ----- -0.107 ----- ----- ----- 0.078 RESID 5 (N): ----- 0.138 ----- ----- ----- -0.184 RESID 6 (F): ----- 0.452 ----- ----- ----- ----- RESID 7 (F): ----- 0.240 ----- ----- ----- ----- RESID 8 (W): ----- -0.020 ----- ----- ----- 0.414 RESID 9 (K): ----- -0.083 ----- ----- ----- -0.731 RESID 10 (T): ----- 0.216 ----- ----- ----- -0.456 RESID 11 (F): ----- 0.039 ----- ----- ----- ----- RESID 12 (T): ----- 0.720 ----- ----- ----- 0.278 RESID 13 (S): ----- 0.486 ----- ----- ----- -0.728 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 13 Average Difference: -0.196 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 9 Average Difference: 0.175 +/- 0.413 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.197 -0.140 RESID 3 (C): HA 4.715 4.715 4.132 0.583 RESID 3 (C): H 8.147 8.147 8.178 -0.030 RESID 4 (K): HA 4.428 4.428 4.408 0.020 RESID 4 (K): H 8.319 8.319 8.224 0.095 RESID 5 (N): HA 4.803 4.803 4.707 0.096 RESID 5 (N): H 8.203 8.203 8.032 0.171 RESID 6 (F): HA 4.708 4.708 4.216 0.492 RESID 7 (F): HA 4.817 4.817 4.141 0.676 RESID 8 (W): HA 4.551 4.551 4.634 -0.083 RESID 8 (W): H 8.053 8.053 7.663 0.390 RESID 9 (K): HA 4.394 4.394 4.455 -0.061 RESID 9 (K): H 7.754 7.754 8.832 -1.078 RESID 10 (T): HA 4.421 4.421 4.005 0.415 RESID 10 (T): H 7.853 7.853 8.471 -0.618 RESID 11 (F): HA 4.552 4.552 4.511 0.041 RESID 12 (T): HA 4.610 4.610 3.834 0.776 RESID 12 (T): H 8.047 8.047 7.630 0.417 RESID 13 (S): HA 4.726 4.726 3.584 1.142 RESID 13 (S): H 7.633 7.633 7.905 -0.272 N HA C CA CB H RESID 3 (C): ----- 0.583 ----- ----- ----- -0.030 RESID 4 (K): ----- 0.020 ----- ----- ----- 0.095 RESID 5 (N): ----- 0.096 ----- ----- ----- 0.171 RESID 6 (F): ----- 0.492 ----- ----- ----- ----- RESID 7 (F): ----- 0.676 ----- ----- ----- ----- RESID 8 (W): ----- -0.083 ----- ----- ----- 0.390 RESID 9 (K): ----- -0.061 ----- ----- ----- -1.078 RESID 10 (T): ----- 0.415 ----- ----- ----- -0.618 RESID 11 (F): ----- 0.041 ----- ----- ----- ----- RESID 12 (T): ----- 0.776 ----- ----- ----- 0.417 RESID 13 (S): ----- 1.142 ----- ----- ----- -0.272 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 13 Average Difference: -0.338 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 9 Average Difference: 0.118 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.057 8.057 8.033 0.024 RESID 3 (C): HA 4.715 4.715 4.030 0.685 RESID 3 (C): H 8.147 8.147 8.253 -0.106 RESID 4 (K): HA 4.428 4.428 4.571 -0.143 RESID 4 (K): H 8.319 8.319 8.713 -0.394 RESID 5 (N): HA 4.803 4.803 5.050 -0.247 RESID 5 (N): H 8.203 8.203 8.418 -0.215 RESID 6 (F): HA 4.708 4.708 4.128 0.580 RESID 7 (F): HA 4.817 4.817 4.621 0.196 RESID 8 (W): HA 4.551 4.551 4.659 -0.108 RESID 8 (W): H 8.053 8.053 7.508 0.545 RESID 9 (K): HA 4.394 4.394 4.468 -0.074 RESID 9 (K): H 7.754 7.754 8.486 -0.732 RESID 10 (T): HA 4.421 4.421 3.793 0.628 RESID 10 (T): H 7.853 7.853 8.216 -0.363 RESID 11 (F): HA 4.552 4.552 4.477 0.075 RESID 12 (T): HA 4.610 4.610 3.877 0.733 RESID 12 (T): H 8.047 8.047 7.829 0.218 RESID 13 (S): HA 4.726 4.726 4.372 0.354 RESID 13 (S): H 7.633 7.633 8.411 -0.778 N HA C CA CB H RESID 3 (C): ----- 0.685 ----- ----- ----- -0.106 RESID 4 (K): ----- -0.143 ----- ----- ----- -0.394 RESID 5 (N): ----- -0.247 ----- ----- ----- -0.215 RESID 6 (F): ----- 0.580 ----- ----- ----- ----- RESID 7 (F): ----- 0.196 ----- ----- ----- ----- RESID 8 (W): ----- -0.108 ----- ----- ----- 0.545 RESID 9 (K): ----- -0.074 ----- ----- ----- -0.732 RESID 10 (T): ----- 0.628 ----- ----- ----- -0.363 RESID 11 (F): ----- 0.075 ----- ----- ----- ----- RESID 12 (T): ----- 0.733 ----- ----- ----- 0.218 RESID 13 (S): ----- 0.354 ----- ----- ----- -0.778 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 13 Average Difference: -0.246 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 9 Average Difference: 0.200 +/- 0.429 ppm